data_r5fmasf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5fma 
_cell.length_a      40.9400 
_cell.length_b      86.8300 
_cell.length_c      53.4500 
_cell.angle_alpha   90.0000 
_cell.angle_beta    107.5800 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.7500 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.463 
_diffrn_reflns.pdbx_d_res_low    43.415 
_diffrn_reflns.limit_h_max       15 
_diffrn_reflns.limit_h_min       -16 
_diffrn_reflns.limit_k_max       35 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       21 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            12109 
_diffrn_reflns.pdbx_number_obs   12109 
# 
_entry.id   5fma 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5fma 
_symmetry.space_group_name_H-M   'P 1 21 1' 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'       
2 '-X,  Y+1/2,  -Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -16    0    1 o   21.993   5.7344   0.0000   0.0000  ?   ?    6.4909   2.1750  ?   ?    21.993   5.7344 0.000000 0.000000 
1 1 1  -16    0    2 o   31.087   3.6823   0.0000   0.0000  ?   ?    10.715   2.2355  ?   ?    31.087   3.6823 0.000000 0.000000 
1 1 1  -16    0    3 o   37.826   3.1821   0.0000   0.0000  ?   ?    15.374   2.3745  ?   ?    37.826   3.1821 0.000000 0.000000 
1 1 1  -16    0    4 o   7.4903   5.0319   0.0000   0.0000  ?   ?   -0.0914   2.0594  ?   ?    7.4903   5.0319 0.000000 0.000000 
1 1 1  -16    0    5 o   7.3201   4.9106   0.0000   0.0000  ?   ?   -0.0887   1.9485  ?   ?    7.3201   4.9106 0.000000 0.000000 
1 1 1  -16    0    7 o   31.885   3.3762   0.0000   0.0000  ?   ?    11.120   2.1101  ?   ?    31.885   3.3762 0.000000 0.000000 
1 1 1  -16    0    8 o   9.6622   5.6505   0.0000   0.0000  ?   ?    1.5846   1.7893  ?   ?    9.6622   5.6505 0.000000 0.000000 
1 1 1  -16    0    9 o   6.4832   4.3828   0.0000   0.0000  ?   ?   -0.2884   1.6064  ?   ?    6.4832   4.3828 0.000000 0.000000 
1 1 1  -16    0   10 o   21.027   4.4080   0.0000   0.0000  ?   ?    5.3109   1.6327  ?   ?    21.027   4.4080 0.000000 0.000000 
1 1 1  -16    0   11 o   51.605   2.3486   0.0000   0.0000  ?   ?    27.583   2.4132  ?   ?    51.605   2.3486 0.000000 0.000000 
1 1 1  -16    1    1 o   44.282   2.0211   21.722   1.7883   20.562   2.5056   22.927   2.5533   42.992   2.9140   45.572   2.8014 -2.580063 4.042195 
1 1 1  -16    1    2 o   36.697   2.2433   14.808   1.6400   13.152   2.2468   16.696   2.3993   34.408   3.2649   38.986   3.0772 -4.577721 4.486527 
1 1 1  -16    1    3 o   16.125   3.8602   3.5877   1.4962   4.1083   2.0962   3.0470   2.1362   17.229   5.4447   15.021   5.4735 2.207484 7.720389 
1 1 1  -16    1    4 o   14.732   3.8050   2.9164   1.5064   2.0256   2.1989   3.7042   2.0678   13.167   5.3407   16.298   5.4212 -3.130733 7.609988 
1 1 1  -16    1    5 o   16.031   3.7429   3.5246   1.3956   3.2896   1.9671   3.7628   1.9804   15.522   5.2876   16.541   5.2989 -1.018606 7.485778 
1 1 1  -16    1    6 o   37.612   5.5163   0.0000   0.0000  ?   ?    18.901   4.1496  ?   ?    37.612   5.5163      ?      ? 
1 1 1  -16    1    7 o   17.157   3.3868   3.9792   1.3182   2.1946   1.9681   5.4311   1.7752   13.362   5.1682   20.953   4.3784 -7.591379 6.773559 
1 1 1  -16    1    8 o   12.286   3.3330   1.6615   1.1737   1.0146   1.6272   2.3631   1.6945   10.940   4.5368   13.632   4.8839 -2.691949 6.665968 
1 1 1  -16    1    9 o   20.433   2.8936   5.0696   1.1502   4.5252   1.7220   5.5083   1.5456   18.858   4.6003   22.008   3.5114 -3.150202 5.787296 
1 1 1  -16    1   10 o   21.360   2.9614   5.4754   1.2166   4.9740   1.6518   6.0698   1.7985   20.243   4.2185   22.477   4.1573 -2.233984 5.922751 
1 1 1  -16    1   11 o   28.846   2.1582   9.1592   1.2444   8.7328   1.7389   9.6067   1.7815   28.124   3.0914   29.568   3.0125 -1.443987 4.316487 
1 1 1  -16    2    1 o   32.735   2.4234   12.462   1.5686   10.465   2.1948   14.547   2.2427   29.673   3.6984   35.796   3.1326 -6.123241 4.846748 
1 1 1  -16    2    2 o   21.159   3.5552   5.8119   1.4848   5.3185   2.0813   6.3233   2.1188   20.072   5.1576   22.247   4.8945 -2.174603 7.110353 
1 1 1  -16    2    3 o   22.769   3.4579   6.6351   1.5280   6.2447   2.1494   7.0340   2.1727   21.941   5.0069   23.597   4.7707 -1.656006 6.915841 
1 1 1  -16    2    4 o   25.434   3.9944   10.228   1.8693   6.6004   3.8061   11.381   2.1459   19.097   7.2399   31.770   3.3773 -12.67285 7.988827 
1 1 1  -16    2    5 o   15.333   3.5541   3.1046   1.4695   0.7268   2.2409   4.8984   1.9464   11.439   5.0412   19.227   5.0112 -7.788343 7.108127 
1 1 1  -16    2    6 o   11.624   5.6229   0.0000   0.0000  ?   ?   -2.1596   4.0103  ?   ?    11.624   5.6229      ?      ? 
1 1 1  -16    2    7 o   8.1868   2.7691  -1.7393   1.3030  -3.0869   2.0200  -0.7789   1.7052   7.6847   3.7839   8.6889   4.0440 -1.004218 5.538184 
1 1 1  -16    2    8 o   10.396   3.1172   0.6303   1.1504  -0.0341   1.6251   1.2979   1.6289   9.3535   4.1925   11.439   4.6143 -2.085293 6.234463 
1 1 1  -16    2    9 o   16.990   3.4537   3.8038   1.2363   3.6666   1.8351   3.9179   1.6729   16.542   5.0689   17.439   4.6925 -0.8974953 6.907480 
1 1 1  -16    2   10 o   11.874   3.3518   1.4268   1.2111   1.0879   1.7751   1.7220   1.6566   11.372   4.7287   12.375   4.7515 -1.003358 6.703548 
1 1 1  -16    2   11 o   26.985   2.4411   8.1710   1.3094   8.9852   1.9910   7.5505   1.7381   28.071   3.5464   25.900   3.3555 2.170967 4.882252 
1 1 1  -16    3    1 o   26.097   3.0185   8.6943   1.5185   7.6355   2.1847   9.6840   2.1121   23.832   4.7519   28.362   3.7235 -4.529831 6.036973 
1 1 1  -16    3    2 o   26.782   3.0791   8.8522   1.5540   7.0137   2.2934   10.413   2.1131   23.209   5.0801   30.355   3.4806 -7.145344 6.158109 
1 1 1  -16    3    3 o   15.347   3.8427   3.1124   1.5047   4.0741   2.1783   2.2347   2.0811   17.116   5.5642   13.578   5.3015 3.537689 7.685448 
1 1 1  -16    3    4 o   18.337   4.9983   0.0000   0.0000  ?   ?    4.4521   1.8829  ?   ?    18.337   4.9983      ?      ? 
1 1 1  -16    3    5 f   15.882   3.9327   3.5621   1.5438   3.3872   2.3213   3.7009   2.0674   15.476   5.6991   16.287   5.4206 -0.8102894 7.865328 
1 1 1  -16    3    7 o   26.386   2.7862   8.3422   1.3912   6.6835   2.0256   9.8232   1.9140   23.118   4.5427   29.654   3.2272 -6.535450 5.572363 
1 1 1  -16    3    8 o   12.299   3.4411   1.6489   1.2355   2.0077   1.9296   1.3995   1.6085   12.986   5.0977   11.612   4.6237 1.374089 6.882262 
1 1 1  -16    3    9 o   46.202   1.8067   22.986   1.6577   21.324   2.4264   24.442   2.2700   44.406   2.7320   47.997   2.3648 -3.591068 3.613328 
1 1 1  -16    3   10 o   21.579   3.0439   5.6340   1.2511   5.8191   1.9529   5.5052   1.6293   21.552   4.6625   21.607   3.9143 -0.5462837E-01 6.087775 
1 1 1  -16    3   11 o   10.830   3.1843   1.0059   1.1307   0.7411   1.8066   1.1764   1.4497   10.730   4.6268   10.930   4.3762 -0.1996355 6.368540 
1 1 1  -16    4    2 o   19.742   3.7309   5.3638   1.4977   5.0534   2.3481   5.5768   1.9447   18.681   5.7357   20.803   4.7728 -2.122305 7.461762 
1 1 1  -16    4    3 o   27.190   3.0946   8.8509   1.5886   11.926   2.3440   6.2390   2.1604   32.400   3.6173   21.981   5.0222 10.41937 6.189295 
1 1 1  -16    4    4 o   22.145   3.4848   6.9104   1.5414   4.2888   2.5393   8.4400   1.9396   17.051   5.9916   27.238   3.5603 -10.18760 6.969592 
1 1 1  -16    4    5 o   12.613   3.5340   1.3801   1.3965   3.2634   2.1482   0.0016   1.8379   15.355   5.4992   9.8712   4.4403 5.483566 7.068064 
1 1 1  -16    4    7 o   17.413   4.4065   4.4380   1.6821   4.5983   5.1677   4.4191   1.7790   16.378   7.4022   18.447   4.7829 -2.069008 8.812991 
1 1 1  -16    4    8 o   47.401   1.8386   24.073   1.6975   24.487   2.7288   23.812   2.1681   47.355   2.8812   47.446   2.2848 -0.9026337E-01 3.677181 
1 1 1  -16    4    9 o   47.868   1.7588   24.442   1.6812   22.955   2.3750   25.936   2.3803   46.314   2.5640   49.422   2.4082 -3.107342 3.517538 
1 1 1  -16    4   10 o   47.542   1.7440   24.175   1.6460   22.249   2.4065   25.868   2.2564   45.543   2.6420   49.541   2.2773 -3.997807 3.488028 
1 1 1  -16    4   11 o   28.752   2.1807   9.3357   1.2403   8.2160   1.7955   10.358   1.7154   26.812   3.3484   30.692   2.7945 -3.880346 4.361309 
1 1 1  -16    5    2 o   32.986   2.5970   12.877   1.6653   11.709   2.5745   13.718   2.1837   31.020   4.1497   34.953   3.1238 -3.932610 5.194060 
1 1 1  -16    5    3 o   13.554   3.4245   1.0945   1.5007   4.7965   2.1971  -2.1433   2.0547   18.676   5.5099   8.4319   4.0683 10.24443 6.849076 
1 1 1  -16    5    4 o   11.804   3.2953   0.7710   1.4055  -2.3027   2.1815   2.9521   1.8377   8.6087   4.1613   14.998   5.1107 -6.389531 6.590592 
1 1 1  -16    5    5 o   12.217   3.5442   1.4069   1.3730   2.1858   2.1313   0.8542   1.7952   13.456   5.3336   10.977   4.6688 2.478841 7.088371 
1 1 1  -16    5    6 o   13.082   5.3586   1.9283   2.2362   1.9283   2.2362  ?   ?    13.082   5.3586  ?   ?       ?      ? 
1 1 1  -16    5    7 o   8.6583   4.0398   0.0000   0.0000  ?   ?   -0.8425   1.7152  ?   ?    8.6583   4.0398      ?      ? 
1 1 1  -16    5    8 f   9.3843   2.9886  -0.4041   1.2608  -2.2740   2.0490   0.7351   1.5994   8.2985   4.0151   10.470   4.4279 -2.171605 5.977216 
1 1 1  -16    5    9 o   14.588   3.4137   2.7544   1.2137   1.7904   1.8721   3.4533   1.5941   12.690   5.0086   16.487   4.6396 -3.797090 6.827311 
1 1 1  -16    5   10 o   10.273   3.0301   0.1417   1.1322   1.9976   1.6944  -1.3555   1.5219   12.914   4.8472   7.6311   3.6374 5.283008 6.060196 
1 1 1  -16    5   11 o   31.405   2.0741   11.126   1.2927   9.8226   1.8432   12.387   1.8134   29.333   3.1419   33.478   2.7084 -4.144558 4.148103 
1 1 1  -16    6    2 o   16.736   3.8953   4.4391   1.5885   3.2295   2.4086   5.3702   2.1133   14.383   5.6798   19.090   5.3323 -4.706964 7.790579 
1 1 1  -16    6    3 o   23.253   3.8853   7.3360   1.7831   6.2206   2.4185   8.6643   2.6392   21.063   5.6308   25.444   5.3550 -4.381012 7.770597 
1 1 1  -16    6    4 o   14.852   3.7455   2.8414   1.5254   1.2160   2.2976   4.1226   2.0398   12.258   5.2497   17.445   5.3437 -5.187525 7.490961 
1 1 1  -16    6    5 f   33.459   2.4047   12.484   1.5915   13.094   2.4557   12.042   2.0898   33.918   3.6201   33.000   3.1663 0.9175148 4.809453 
1 1 1  -16    6    6 o   26.516   4.3600   8.4601   2.3122   8.4601   2.3122  ?   ?    26.516   4.3600  ?   ?       ?      ? 
1 1 1  -16    6    7 o   18.687   4.8207   0.0000   0.0000  ?   ?    4.5010   1.8130  ?   ?    18.687   4.8207      ?      ? 
1 1 1  -16    6    8 o   51.778   2.3161   0.0000   0.0000  ?   ?    28.314   2.3984  ?   ?    51.778   2.3161      ?      ? 
1 1 1  -16    6    9 o   44.211   1.8726   21.175   1.6347   18.035   2.3547   24.098   2.2713   40.726   2.8909   47.697   2.3809 -6.971104 3.745153 
1 1 1  -16    6   10 f   30.097   2.1298   10.107   1.2691   9.4822   1.8873   10.623   1.7147   28.993   3.2547   31.200   2.7480 -2.206528 4.259664 
1 1 1  -16    7    3 o   17.167   5.9646   4.6551   2.5104   4.6551   2.5104  ?   ?    17.167   5.9646  ?   ?       ?      ? 
1 1 1  -16    7    4 o   28.775   2.9604   10.108   1.5925   8.2671   2.4108   11.534   2.1212   25.437   4.9141   32.114   3.3026 -6.677015 5.920763 
1 1 1  -16    7    5 o   16.125   3.6740   3.5822   1.4468   2.1014   2.3161   4.5298   1.8528   13.520   5.4822   18.730   4.8928 -5.209802 7.348082 
1 1 1  -16    7    6 o   32.759   2.5446   11.886   1.6471   14.335   2.5765   10.193   2.1419   35.514   3.6274   30.004   3.5694 5.510435 5.089118 
1 1 1  -16    7    7 o   21.752   5.7635   6.5847   2.5481   6.5847   2.5481  ?   ?    21.752   5.7635  ?   ?       ?      ? 
1 1 1  -16    7    8 o   13.175   4.7351   0.0000   0.0000  ?   ?    2.1077   1.5939  ?   ?    13.175   4.7351      ?      ? 
1 1 1  -16    7    9 o   14.262   4.6050   0.0000   0.0000  ?   ?    2.6053   1.4936  ?   ?    14.262   4.6050      ?      ? 
1 1 1  -16    7   10 o   22.035   3.2707   6.4275   1.3665   6.2785   2.2707   6.5120   1.7111   20.689   5.4221   23.381   3.6591 -2.692461 6.541306 
1 1 1  -16    8    4 o   27.819   3.5658   10.402   1.7270   9.6298   3.1408   10.737   2.0676   25.010   6.2823   30.629   3.3753 -5.619192 7.131636 
1 1 1  -16    8    5 o   50.401   2.2120   27.719   1.8749   29.016   3.8773   27.323   2.1419   49.781   3.8943   51.020   2.0991 -1.238651 4.424024 
1 1 1  -16    8    6 o   45.117   2.2417   22.135   1.6725   23.288   3.5431   21.804   1.8971   44.595   3.9725   45.639   2.0784 -1.043903 4.483393 
1 1 1  -16    8    7 o   15.283   4.3293   2.6122   2.0379   0.7256   2.5727   5.7896   3.3389   11.925   5.3118   18.640   6.8380 -6.715483 8.658697 
1 1 1  -16    8    8 o   33.661   2.5624   14.263   1.4265   10.072   2.6327   16.004   1.6972   28.379   4.6385   38.943   2.1791 -10.56385 5.124850 
1 1 1  -16    8    9 o   30.867   2.7183   0.0000   0.0000  ?   ?    10.488   1.6781  ?   ?    30.867   2.7183      ?      ? 
1 1 1  -16    9    5 o   20.597   3.7741   6.0502   1.4534   6.3404   3.0721   5.9666   1.6498   18.773   6.5909   22.421   3.6790 -3.648495 7.548226 
1 1 1  -16    9    6 o   13.397   3.4716   2.4948   1.3387  -0.0773   2.8735   3.2079   1.5129   11.217   5.2318   15.577   4.5647 -4.360273 6.943231 
1 1 1  -16    9    7 o   11.161   3.6335   0.1732   1.8461  -0.2611   2.4084   0.7919   2.8747   10.395   4.8257   11.926   5.4334 -1.530625 7.266994 
1 1 1  -16    9    8 o   9.3556   3.0984  -0.4299   1.2544   0.1809   2.4947  -0.6365   1.4511   10.744   4.9584   7.9669   3.7167 2.777480 6.196730 
1 1 1  -15    0    2 o   20.084   6.6077   0.0000   0.0000  ?   ?    5.5948   2.3469  ?   ?    20.084   6.6077 0.000000 0.000000 
1 1 1  -15    0    3 o   10.753   6.0130   0.0000   0.0000  ?   ?    1.8933   1.9106  ?   ?    10.753   6.0130 0.000000 0.000000 
1 1 1  -15    0    4 o   25.241   9.3844   0.0000   0.0000  ?   ?    9.9733   4.3879  ?   ?    25.241   9.3844 0.000000 0.000000 
1 1 1  -15    0    5 o   17.161   6.2566   0.0000   0.0000  ?   ?    4.1904   1.9712  ?   ?    17.161   6.2566 0.000000 0.000000 
1 1 1  -15    0    6 o   7.8848   5.1173   0.0000   0.0000  ?   ?    0.2335   1.8640  ?   ?    7.8848   5.1173 0.000000 0.000000 
1 1 1  -15    0    7 o   15.796   6.0464   0.0000   0.0000  ?   ?    3.6174   1.7945  ?   ?    15.796   6.0464 0.000000 0.000000 
1 1 1  -15    0    8 o   30.307   3.3820   0.0000   0.0000  ?   ?    9.8270   2.0058  ?   ?    30.307   3.3820 0.000000 0.000000 
1 1 1  -15    0    9 o   41.388   2.4812   0.0000   0.0000  ?   ?    17.671   2.0385  ?   ?    41.388   2.4812 0.000000 0.000000 
1 1 1  -15    0   10 f   31.635   2.7735   0.0000   0.0000  ?   ?    10.478   1.7291  ?   ?    31.635   2.7735 0.000000 0.000000 
1 1 1  -15    0   11 o   19.307   5.9781   0.0000   0.0000  ?   ?    5.1243   2.0157  ?   ?    19.307   5.9781 0.000000 0.000000 
1 1 1  -15    0   13 o   31.797   2.7848   0.0000   0.0000  ?   ?    10.767   1.7451  ?   ?    31.797   2.7848 0.000000 0.000000 
1 1 1  -15    0   14 o   11.270   5.4423   0.0000   0.0000  ?   ?    2.1344   1.4151  ?   ?    11.270   5.4423 0.000000 0.000000 
1 1 1  -15    1    2 o   15.139   3.9124   2.5949   1.5443   2.5528   2.2120   2.6349   2.1568   15.077   5.5621   15.202   5.5037 -0.1250753 7.824845 
1 1 1  -15    1    3 f   16.233   3.7978   3.1519   1.4286   3.6901   2.1577   2.7318   1.9062   17.245   5.5317   15.220   5.2051 2.025557 7.595553 
1 1 1  -15    1    4 o   24.501   4.7595   0.0000   0.0000  ?   ?    6.9608   2.2490  ?   ?    24.501   4.7595      ?      ? 
1 1 1  -15    1    5 o   12.415   3.5789   0.9228   1.4346   0.0534   1.9713   1.9015   2.0916   10.875   4.7613   13.955   5.3445 -3.080473 7.157801 
1 1 1  -15    1    6 o   40.706   1.9911   17.296   1.6207   17.088   2.3032   17.500   2.2810   40.444   2.8474   40.968   2.7839 -0.5233421 3.982199 
1 1 1  -15    1    7 o   49.408   1.7910   25.044   1.7554   27.165   2.6953   23.481   2.3133   51.136   2.6354   47.679   2.4259 3.456989 3.581934 
1 1 1  -15    1    8 f   46.347   1.7350   22.266   1.6081   22.340   2.2899   22.193   2.2588   46.415   2.4668   46.279   2.4405 0.1360245 3.470005 
1 1 1  -15    1    9 o   14.022   3.4645   2.1846   1.1985   2.6765   1.7833   1.7793   1.6186   15.068   5.0345   12.976   4.7608 2.091983 6.929069 
1 1 1  -15    1   10 o   12.677   3.3991   1.5533   1.1920   1.9331   1.7155   1.1988   1.6574   13.459   4.9049   11.896   4.7072 1.562487 6.798227 
1 1 1  -15    1   11 o   7.6412   2.5926  -1.7388   1.1398  -2.0289   1.6532  -1.4760   1.5735   7.5214   3.6334   7.7610   3.6991 -0.2396507 5.185115 
1 1 1  -15    1   12 o   12.412   5.4945   0.0000   0.0000  ?   ?    0.6866   2.7023  ?   ?    12.412   5.4945      ?      ? 
1 1 1  -15    1   13 o   30.136   2.0610   10.024   1.1955   7.0051   1.6576   13.297   1.7257   24.970   3.3192   35.302   2.4443 -10.33156 4.122051 
1 1 1  -15    1   14 o   17.323   2.8992   3.6417   0.9924   3.2318   1.4111   4.0429   1.3960   16.192   4.2885   18.454   3.9025 -2.262774 5.798339 
1 1 1  -15    2    2 o   16.914   3.2491   2.6789   1.5042  -1.0950   2.0881   6.7504   2.1688   9.7593   4.5162   24.068   4.6723 -14.30891 6.498211 
1 1 1  -15    2    3 o   13.835   3.7258   1.8006   1.5615  -0.0190   2.3694   3.1976   2.0761   11.459   5.1010   16.210   5.4320 -4.751706 7.451696 
1 1 1  -15    2    4 o   9.1956   3.1291  -2.5911   1.6459  -3.1006   2.6618  -2.2757   2.0942   9.6067   4.6339   8.7846   4.2061 0.8221579 6.258139 
1 1 1  -15    2    5 o   35.962   2.2744   13.788   1.6176   12.842   2.4172   14.556   2.1770   34.661   3.4869   37.262   2.9212 -2.601871 4.548841 
1 1 1  -15    2    6 o   22.547   3.3361   6.0145   1.4677   4.5081   2.2207   7.1830   1.9558   19.308   5.4898   25.786   3.7923 -6.478256 6.672259 
1 1 1  -15    2    7 o   18.353   3.5841   3.9949   1.3952   5.0657   1.9770   2.9325   1.9692   20.815   4.8369   15.892   5.2904 4.923613 7.168251 
1 1 1  -15    2    8 o   20.208   3.2224   4.6804   1.2710   5.7584   1.9161   3.8334   1.6985   22.371   4.4403   18.045   4.6710 4.326578 6.444742 
1 1 1  -15    2    9 o   31.016   2.1363   10.222   1.3241   9.7486   1.8677   10.701   1.8775   30.253   3.0867   31.778   2.9541 -1.524845 4.272519 
1 1 1  -15    2   10 o   20.965   3.0023   5.0328   1.2150   4.6861   1.6681   5.4247   1.7734   20.162   4.2676   21.769   4.2240 -1.607267 6.004510 
1 1 1  -15    2   11 o   22.091   4.2323   5.7978   1.8032   5.7978   1.8032  ?   ?    22.091   4.2323  ?   ?       ?      ? 
1 1 1  -15    2   12 o   18.025   6.3635   0.0000   0.0000  ?   ?    4.6942   2.8673  ?   ?    18.025   6.3635      ?      ? 
1 1 1  -15    2   13 o   17.169   3.1943   4.7029   1.3252  -0.4985   3.3389   5.6754   1.4437   11.778   5.5294   22.560   3.1998 -10.78176 6.388521 
1 1 1  -15    2   14 f   26.384   2.0298   7.6347   1.0569   6.6809   1.5467   8.4700   1.4475   24.616   3.1417   28.152   2.5708 -3.536673 4.059505 
1 1 1  -15    3    2 o   17.482   3.8348   3.7761   1.4790   3.6953   2.1376   3.8503   2.0485   17.284   5.5020   17.680   5.3432 -0.3959103 7.669528 
1 1 1  -15    3    3 o   14.518   3.7960   2.3343   1.4527   2.5210   2.1686   2.1823   1.9566   14.914   5.5062   14.123   5.2270 0.7903042 7.592081 
1 1 1  -15    3    4 o   9.1986   3.0354  -2.3756   1.5208  -5.7185   2.3110   0.1779   2.0199   7.3727   3.6863   11.025   4.8233 -3.651853 6.070716 
1 1 1  -15    3    5 o   16.227   3.7352   3.0862   1.3740   3.2100   2.1579   3.0017   1.7818   16.455   5.5380   15.998   5.0137 0.4578228 7.470386 
1 1 1  -15    3    6 o   15.810   3.6010   2.9282   1.2967   2.5836   2.0326   3.1648   1.6839   15.162   5.3572   16.459   4.8134 -1.297198 7.202013 
1 1 1  -15    3    7 o   41.165   1.9079   17.759   1.5608   16.875   2.3023   18.510   2.1232   40.100   2.8707   42.230   2.5138 -2.130219 3.815756 
1 1 1  -15    3    8 o   68.790   1.8186   49.399   2.5001   49.344   3.6054   49.450   3.4699   68.694   2.6243   68.886   2.5185 -0.1921921 3.637298 
1 1 1  -15    3    9 o   22.496   2.8823   5.6991   1.2451   5.6153   1.9329   5.7586   1.6277   21.934   4.5579   23.059   3.5294 -1.125811 5.764679 
1 1 1  -15    3   10 o   20.730   3.0402   4.9597   1.2114   5.2679   1.8365   4.7223   1.6119   21.193   4.4719   20.267   4.1199 0.9263935 6.080400 
1 1 1  -15    3   11 o   38.935   2.7400   16.197   2.1337   16.197   2.1337  ?   ?    38.935   2.7400  ?   ?       ?      ? 
1 1 1  -15    3   12 o   22.464   3.5242   7.0741   1.5465   8.4524   1.8901   4.2827   2.6900   27.581   3.4264   17.346   6.1596 10.23520 7.048458 
1 1 1  -15    3   13 o   23.279   3.0483   0.0000   0.0000  ?   ?    5.9851   1.4192  ?   ?    23.279   3.0483      ?      ? 
1 1 1  -15    3   14 o   14.161   3.1005   2.5200   0.9945   1.9080   1.5053   2.9940   1.3247   12.684   4.5973   15.638   4.1614 -2.953321 6.200997 
1 1 1  -15    4    1 o   50.104   2.9370   27.060   2.9432   27.060   2.9432  ?   ?    50.104   2.9370  ?   ?       ?      ? 
1 1 1  -15    4    2 o   16.769   4.6884   2.9645   1.7922   5.0222   4.8397   2.6374   1.9294   18.664   7.7873   14.875   5.2232 3.789312 9.376763 
1 1 1  -15    4    3 o   29.717   2.6465   9.7044   1.5539   8.2105   2.2165   11.148   2.1791   27.223   4.0711   32.211   3.3825 -4.988138 5.292961 
1 1 1  -15    4    4 o   13.461   3.5798   1.8758   1.3497   0.9844   2.0992   2.5038   1.7622   12.244   5.1199   14.678   5.0045 -2.434186 7.159545 
1 1 1  -15    4    5 o   42.670   1.8982   19.160   1.6075   17.848   2.3681   20.282   2.1892   41.167   2.8762   44.173   2.4780 -3.005814 3.796444 
1 1 1  -15    4    6 o   25.048   2.9036   7.1483   1.3827   5.8392   2.0444   8.2519   1.8771   22.344   4.7208   27.751   3.3820 -5.406725 5.807247 
1 1 1  -15    4    7 o   18.311   3.4178   4.1362   1.2902   3.1131   2.0508   4.8063   1.6598   16.119   5.3989   20.503   4.1925 -4.384380 6.835545 
1 1 1  -15    4    8 f   22.536   2.8917   5.7721   1.2593   5.3833   1.8914   6.0817   1.6877   21.424   4.5514   23.648   3.5684 -2.224031 5.783477 
1 1 1  -15    4    9 o   22.948   2.7292   5.8850   1.2090   5.2354   1.7684   6.4550   1.6566   21.374   4.2879   24.522   3.3777 -3.147987 5.458497 
1 1 1  -15    4   10 o   10.436   3.1427   0.5022   1.1527   0.4064   1.6691   0.5895   1.5940   10.372   4.4594   10.500   4.4294 -0.1272669 6.285331 
1 1 1  -15    4   11 o   29.301   2.2545   9.2460   1.2852   12.376   1.9214   6.7118   1.7288   34.001   2.8255   24.600   3.5139 9.401131 4.509007 
1 1 1  -15    4   12 o   45.193   2.3914   23.636   2.0007   25.935   2.5042   19.578   3.3265   49.370   2.5361   41.016   4.0551 8.353683 4.782837 
1 1 1  -15    4   13 o   27.945   2.6343   0.0000   0.0000  ?   ?    8.4121   1.4723  ?   ?    27.945   2.6343      ?      ? 
1 1 1  -15    4   14 o   16.406   3.4672   3.8046   1.1817   2.3796   2.8633   4.0972   1.2973   14.061   5.9344   18.751   3.5872 -4.690310 6.934358 
1 1 1  -15    5    1 o   21.554   3.7256   5.9290   1.5935   6.4304   2.3106   5.4742   2.2006   22.489   5.2311   20.619   5.3063 1.870096 7.451273 
1 1 1  -15    5    3 o   15.389   3.9927   2.6316   1.6293   3.5079   2.3819   1.8610   2.2337   16.910   5.8161   13.867   5.4716 3.043346 7.985373 
1 1 1  -15    5    4 o   25.717   3.0714   7.7442   1.4873   5.9882   2.2204   9.1734   2.0031   22.277   5.0925   29.157   3.4351 -6.880100 6.142734 
1 1 1  -15    5    5 o   13.260   3.7045   1.6640   1.4389   1.6727   2.2414   1.6580   1.8768   13.501   5.4266   13.019   5.0445 0.4818859 7.409088 
1 1 1  -15    5    6 o   45.591   1.9258   21.870   1.7217   21.633   2.7006   22.032   2.2348   45.158   2.9901   46.024   2.4279 -0.8659935 3.851653 
1 1 1  -15    5    7 o   44.415   1.8760   20.795   1.6544   19.383   2.4323   22.011   2.2569   42.856   2.8378   45.974   2.4546 -3.117599 3.752057 
1 1 1  -15    5    8 o   26.045   2.5663   7.3628   1.2950   7.4176   2.1023   7.3292   1.6438   25.857   4.0653   26.233   3.1331 -0.3762074 5.132565 
1 1 1  -15    5    9 o   17.391   3.3781   3.5660   1.2042   4.0142   1.8299   3.2237   1.5993   18.277   4.9033   16.505   4.6480 1.772449 6.756161 
1 1 1  -15    5   10 o   19.171   3.1537   4.5460   1.2055   3.3875   1.7350   5.6273   1.6762   16.360   4.9119   21.982   3.9569 -5.621956 6.307396 
1 1 1  -15    5   11 o   32.896   2.1834   11.645   1.4227   13.988   2.0964   9.6453   1.9371   36.089   2.9045   29.703   3.2608 6.385883 4.366837 
1 1 1  -15    5   12 o   25.378   3.3907   9.4588   1.5661   12.098   1.9405   4.5271   2.6525   33.315   2.9123   17.441   6.1242 15.87429 6.781416 
1 1 1  -15    5   13 o   11.387   3.2730   1.1806   1.0745   1.4720   2.0414   1.0690   1.2637   12.255   5.0818   10.519   4.1263 1.736043 6.546087 
1 1 1  -15    5   14 o   14.733   4.0493   0.0000   0.0000  ?   ?    2.6938   1.2295  ?   ?    14.733   4.0493      ?      ? 
1 1 1  -15    6    1 o   13.672   3.7664   2.0491   1.5405   1.0092   2.3323   2.8538   2.0517   12.286   5.2764   15.059   5.3761 -2.772565 7.532814 
1 1 1  -15    6    3 o   33.210   2.7298   12.637   1.7359   9.4498   2.5668   15.324   2.3565   28.641   4.4810   37.779   3.1188 -9.138807 5.459539 
1 1 1  -15    6    4 o   12.835   3.6839   1.2956   1.5088   0.2091   2.4439   1.9646   1.9179   11.940   5.2629   13.730   5.1563 -1.790084 7.367866 
1 1 1  -15    6    5 o   15.818   3.9498   2.9759   1.5671   2.5420   2.3805   3.3077   2.0819   15.127   5.7283   16.509   5.4397 -1.382328 7.899583 
1 1 1  -15    6    6 o   18.852   3.9727   4.4419   1.5881   4.4869   2.5442   4.4132   2.0327   18.708   6.0073   18.996   5.2003 -0.2876205 7.945459 
1 1 1  -15    6    7 o   51.535   1.9039   27.682   1.7804   28.141   3.2986   27.494   2.1150   51.340   3.2126   51.731   2.0442 -0.3913116 3.807794 
1 1 1  -15    6    8 o   17.205   3.3929   3.5405   1.1392   3.2615   2.2190   3.6403   1.3274   16.437   5.6159   17.973   3.8090 -1.536219 6.785799 
1 1 1  -15    6    9 o   18.999   3.2784   4.1340   1.1245   4.9108   2.1955   3.8578   1.3092   19.575   5.4243   18.423   3.6835 1.152639 6.556703 
1 1 1  -15    6   10 o   23.623   2.9462   7.4151   1.1517   4.5704   2.1187   8.6081   1.3721   18.646   5.3821   28.600   2.3988 -9.954355 5.892465 
1 1 1  -15    6   11 o   15.972   3.3916   3.0339   1.0629   3.5152   2.1608   2.8803   1.2209   16.315   5.5418   15.629   3.9114 0.6862211 6.783102 
1 1 1  -15    6   12 o   13.541   3.7622   2.2684   1.4880   2.2948   1.9878   2.2348   2.2441   13.539   5.2030   13.543   5.4355 -0.4149437E-02 7.524356 
1 1 1  -15    6   13 o   10.685   3.0183   0.9409   1.0606  -0.6727   1.8542   1.7256   1.2931   9.2187   4.2621   12.151   4.2750 -2.932068 6.036657 
1 1 1  -15    6   14 o   16.571   2.7653   3.6214   0.9531   2.2590   1.4886   4.5679   1.2408   13.059   4.5876   20.084   3.0890 -7.025484 5.530652 
1 1 1  -15    7    1 o   54.767   2.5565   0.0000   0.0000  ?   ?    31.884   2.8002  ?   ?    54.767   2.5565      ?      ? 
1 1 1  -15    7    2 o   25.957   4.6834   8.1533   2.3424   8.1533   2.3424  ?   ?    25.957   4.6834  ?   ?       ?      ? 
1 1 1  -15    7    3 o   10.841   4.8689   0.0000   0.0000  ?   ?    0.0212   2.2012  ?   ?    10.841   4.8689      ?      ? 
1 1 1  -15    7    4 o   9.6355   3.0804  -0.7037   1.3535  -4.6014   2.6909   0.6164   1.5660   8.7141   4.2930   10.557   4.4188 -1.842755 6.160845 
1 1 1  -15    7    5 o   28.240   3.2233   10.055   1.5331   6.8324   2.6955   11.596   1.8639   23.278   5.8034   33.202   2.8068 -9.923767 6.446542 
1 1 1  -15    7    6 o   50.139   1.9317   26.842   1.7622   25.062   3.1749   27.634   2.1185   48.405   3.2795   51.873   2.0421 -3.468071 3.863310 
1 1 1  -15    7    7 o   55.266   2.0347   32.335   1.9771   31.934   3.8154   32.483   2.3116   54.324   3.5117   56.208   2.0563 -1.883827 4.069484 
1 1 1  -15    7    8 f   38.764   1.9246   16.276   1.3780   14.729   2.3935   17.043   1.6853   36.913   3.2421   40.615   2.0748 -3.702354 3.849163 
1 1 1  -15    7    9 o   17.823   3.2462   3.8185   1.0591   4.1156   2.1212   3.7198   1.2224   17.585   5.4622   18.060   3.5096 -0.4743690 6.492486 
1 1 1  -15    7   10 o   23.653   2.8360   7.2481   1.1314   4.4528   1.9767   8.6100   1.3798   18.681   5.1344   28.624   2.4101 -9.943504 5.671916 
1 1 1  -15    7   11 o   11.308   3.1781   1.2403   1.0664   0.3494   2.0157   1.5865   1.2566   10.783   4.7628   11.833   4.2091 -1.049685 6.356200 
1 1 1  -15    7   12 o   23.632   3.4127   7.0340   1.6341   3.6297   2.1720   11.474   2.4805   16.043   5.5505   31.222   3.9724 -15.17904 6.825487 
1 1 1  -15    7   13 o   16.649   2.6465   4.1073   0.9391   0.7656   1.8325   5.2976   1.0937   10.967   4.6924   22.330   2.4489 -11.36284 5.292950 
1 1 1  -15    8    1 o   26.825   3.4663   9.7941   1.6556   6.8448   2.7791   11.417   2.0613   21.590   6.1422   32.060   3.2147 -10.46995 6.932634 
1 1 1  -15    8    2 o   53.169   2.2143   32.020   2.0527   27.720   3.8340   33.749   2.4305   49.402   3.8804   56.936   2.1344 -7.533894 4.428648 
1 1 1  -15    8    4 o   23.212   3.6802   6.6880   1.4349   7.1171   3.1130   6.5723   1.6169   21.992   6.5747   24.432   3.3091 -2.439346 7.360462 
1 1 1  -15    8    5 o   29.404   3.0827   10.198   1.6899   9.4905   2.7203   10.643   2.1565   27.722   5.0971   31.087   3.4685 -3.365047 6.165321 
1 1 1  -15    8    6 o   21.569   3.4971   6.1937   1.4190   4.3445   2.6658   6.9247   1.6761   17.922   6.1542   25.216   3.3236 -7.293276 6.994274 
1 1 1  -15    8    7 o   24.151   3.1678   6.8635   1.3224   6.9655   2.5334   6.8253   1.5505   23.180   5.5333   25.121   3.0860 -1.940754 6.335682 
1 1 1  -15    8    8 o   24.436   3.1333   7.2801   1.2911   6.7087   2.4994   7.4881   1.5079   22.489   5.5771   26.383   2.8576 -3.894848 6.266593 
1 1 1  -15    8    9 o   16.956   3.3549   3.3395   1.1018   4.2610   2.0469   2.9636   1.3073   18.123   5.3092   15.790   4.1030 2.333198 6.709890 
1 1 1  -15    8   10 f   35.870   1.9701   14.094   1.2620   12.997   2.3251   14.552   1.5027   34.280   3.3914   37.459   2.0057 -3.179707 3.940125 
1 1 1  -15    8   11 o   31.730   2.2471   11.268   1.1597   10.929   2.4536   11.366   1.3160   30.459   4.0276   33.001   1.9939 -2.541563 4.494131 
1 1 1  -15    8   12 o   30.413   2.6319   10.704   1.5847   11.616   2.1760   9.6731   2.3124   32.147   3.3845   28.679   4.0316 3.467577 5.263887 
1 1 1  -15    8   13 o   8.4698   2.7037  -0.0685   0.8945  -1.2313   1.9092   0.2585   1.0125   8.7360   4.1233   8.2036   3.4982 0.5323734 5.407335 
1 1 1  -15    9    1 o   42.606   2.2908   20.427   1.7678   19.810   3.2089   20.696   2.1182   41.127   3.9012   44.084   2.4024 -2.957546 4.581616 
1 1 1  -15    9    2 o   13.992   3.5978   2.5135   1.5165  -1.6985   3.3265   3.6187   1.7039   11.187   5.3431   16.798   4.8194 -5.610393 7.195527 
1 1 1  -15    9    3 o   28.680   4.3445   10.428   2.4626   6.9779   3.1130   16.199   4.0258   21.877   6.5817   35.483   5.6729 -13.60535 8.689087 
1 1 1  -15    9    4 o   10.027   4.4171   0.0000   0.0000  ?   ?    0.1351   1.7180  ?   ?    10.027   4.4171      ?      ? 
1 1 1  -15    9    5 o   16.662   5.0541   0.0000   0.0000  ?   ?    3.5536   1.8306  ?   ?    16.662   5.0541      ?      ? 
1 1 1  -15    9    6 f   31.389   3.1664   13.022   1.4875   8.9366   2.9706   14.389   1.7184   25.755   5.8922   37.024   2.3207 -11.26946 6.332763 
1 1 1  -15    9    7 o   35.986   2.1954   13.794   1.4365   14.810   2.6760   13.383   1.7026   36.304   3.6856   35.669   2.3866 0.6347618 4.390897 
1 1 1  -15    9    8 o   41.154   2.1157   18.803   1.4701   17.093   2.9242   19.381   1.7006   39.010   3.7481   43.297   1.9639 -4.287727 4.231389 
1 1 1  -15    9    9 o   26.062   2.8012   7.9311   1.2129   7.4544   2.3539   8.1034   1.4153   24.463   4.9841   27.661   2.5583 -3.198526 5.602311 
1 1 1  -15    9   10 o   9.9772   3.0609   0.3984   1.1303  -1.2569   2.2298   0.9708   1.3113   9.5238   4.4837   10.431   4.1680 -0.9066820 6.121722 
1 1 1  -15    9   11 o   21.439   3.0880   6.2201   1.1234   4.4559   2.2236   6.8246   1.3017   17.681   5.6099   25.197   2.5830 -7.515850 6.175985 
1 1 1  -15    9   12 o   16.235   3.0633   3.3013   0.9473   3.0461   1.8752   3.3887   1.0976   15.218   5.1626   17.253   3.2988 -2.034389 6.126533 
1 1 1  -15    9   13 o   9.9465   3.1964  -0.3294   1.4244  -1.7474   1.9167   1.4200   2.1290   8.1355   3.9262   11.757   5.0450 -3.621900 6.392727 
1 1 1  -15   10    1 o   12.082   3.6509   0.9832   1.4485   2.3716   2.6259   0.3760   1.7366   13.978   5.7779   10.186   4.4644 3.791561 7.301704 
1 1 1  -15   10    2 o   30.234   3.2320   11.535   1.6169   10.416   3.0724   11.964   1.9015   27.370   5.7907   33.098   2.8726 -5.728237 6.464036 
1 1 1  -15   10    3 o   12.010   3.7412  -0.4031   1.4513   3.7411   3.1749  -1.4978   1.6317   16.152   6.4724   7.8682   3.7542 8.283453 7.482348 
1 1 1  -15   10    4 o   13.502   3.6858   1.4137   1.7959  -3.7071   3.1315   3.9230   2.1922   9.8608   4.8150   17.143   5.5818 -7.282086 7.371613 
1 1 1  -15   10    5 o   36.455   2.9683   0.0000   0.0000  ?   ?    14.322   2.1642  ?   ?    36.455   2.9683      ?      ? 
1 1 1  -15   10    6 o   8.2687   2.8273  -2.3465   1.4106  -5.6318   2.7014  -1.1149   1.6539   8.1623   4.0710   8.3751   3.9246 -0.2128220 5.654682 
1 1 1  -15   10    7 o   24.639   3.2805   7.5614   1.3256   6.6932   2.6816   7.8422   1.5250   22.208   5.9257   27.071   2.8166 -4.863302 6.561042 
1 1 1  -15   10    8 o   17.061   3.4038   3.8790   1.2054   2.7859   2.3103   4.2879   1.4129   14.892   5.6420   19.230   3.8093 -4.338254 6.807551 
1 1 1  -15   10    9 o   9.3657   3.0503  -0.3512   1.1811  -0.7427   2.3409  -0.2175   1.3679   10.212   4.7473   8.5191   3.8315 1.693250 6.100587 
1 1 1  -15   10   10 o   15.483   2.8245   3.4114   1.1051  -0.0366   2.0996   4.7327   1.2997   10.331   4.6896   20.636   3.1492 -10.30527 5.648931 
1 1 1  -15   10   11 o   18.288   3.2633   3.9276   1.0981   5.1027   2.0992   3.4849   1.2884   19.481   5.2633   17.095   3.8595 2.385727 6.526690 
1 1 1  -15   10   12 o   10.782   3.1590   0.8563   0.9800   1.5500   1.9888   0.6339   1.1262   12.272   5.0446   9.2920   3.8039 2.980285 6.318030 
1 1 1  -15   11    1 o   12.672   3.6777   1.6528   1.4394   1.3696   2.6021   1.7777   1.7279   12.789   5.5339   12.556   4.8454 0.2326975 7.355422 
1 1 1  -15   11    2 o   11.997   3.7181   0.7388   1.4809   2.3839   2.9938   0.2059   1.7039   14.123   6.0187   9.8713   4.3672 4.251890 7.436198 
1 1 1  -15   11    3 o   11.845   3.6891   0.7248   1.4878   2.0757   2.9638   0.2696   1.7203   13.713   5.9197   9.9760   4.4040 3.737430 7.378269 
1 1 1  -15   11    4 o   14.431   4.4221   2.3114   2.4408   3.4534   3.1315   0.5440   3.8959   15.605   6.3581   13.257   6.1477 2.348243 8.844247 
1 1 1  -15   11    5 o   17.333   4.7409   0.0000   0.0000  ?   ?    3.8105   1.6903  ?   ?    17.333   4.7409      ?      ? 
1 1 1  -15   11    6 o   10.555   4.5666   0.0000   0.0000  ?   ?    0.5068   1.7711  ?   ?    10.555   4.5666      ?      ? 
1 1 1  -15   11    7 o   15.758   3.2509   3.6383   1.3812  -1.2263   2.9833   4.9655   1.5583   10.984   5.1756   20.532   3.9352 -9.547323 6.501724 
1 1 1  -15   11    8 o   23.819   3.1732   7.7764   1.2548   5.2017   2.4099   8.7340   1.4698   19.077   5.8014   28.561   2.5731 -9.483541 6.346377 
1 1 1  -15   11    9 o   29.078   2.3322   9.4049   1.2234   9.6484   2.2697   9.3053   1.4524   28.638   3.9628   29.517   2.4603 -0.8791599 4.664423 
1 1 1  -15   11   10 o   15.293   3.3256   2.8961   1.0434   3.2863   1.9820   2.7466   1.2272   15.562   5.3075   15.024   4.0087 0.5380917 6.651276 
1 1 1  -15   11   11 o   10.041   3.0565   0.2812   1.0085   1.3566   1.9058  -0.1370   1.1885   11.985   4.9344   8.0964   3.6083 3.888591 6.112940 
1 1 1  -15   11   12 o   13.823   3.1592   2.7502   1.0669   1.3154   2.0989   3.2501   1.2389   11.543   4.9822   16.103   3.8857 -4.560514 6.318311 
1 1 1  -15   12    1 o   30.908   3.0306   11.351   1.5260   12.115   3.1130   11.109   1.7508   29.891   5.4055   31.925   2.7421 -2.033894 6.061191 
1 1 1  -15   12    2 o   21.436   3.8347   5.8568   1.5049   7.0243   2.9350   5.4403   1.7529   21.707   6.3569   21.165   4.2906 0.5425682 7.669429 
1 1 1  -15   12    3 o   43.578   2.3822   21.903   1.7819   19.878   3.4286   22.653   2.0857   40.826   4.1991   46.330   2.2509 -5.504124 4.764328 
1 1 1  -15   12    4 o   18.712   3.8316   4.9801   1.4662   4.5178   2.8899   5.1404   1.7015   17.014   6.3413   20.411   4.3026 -3.397070 7.663179 
1 1 1  -15   12    5 o   16.686   6.9447   0.0000   0.0000  ?   ?    4.6602   3.8340  ?   ?    16.686   6.9447      ?      ? 
1 1 1  -15   12    6 o   14.747   3.2438   2.8774   1.4774  -2.5922   2.8370   4.9126   1.7306   9.6950   4.6970   19.799   4.4751 -10.10404 6.487563 
1 1 1  -15   12    7 o   21.276   4.1824   0.0000   0.0000  ?   ?    5.5103   1.7163  ?   ?    21.276   4.1824      ?      ? 
1 1 1  -15   12    8 o   50.165   2.3051   0.0000   0.0000  ?   ?    26.665   2.3127  ?   ?    50.165   2.3051      ?      ? 
1 1 1  -15   12    9 o   28.765   2.3786   9.5973   1.2055   8.4323   2.2119   10.090   1.4378   26.660   4.1483   30.870   2.3288 -4.210222 4.757278 
1 1 1  -15   12   10 o   25.932   2.5520   7.7834   1.1070   7.3585   2.1302   7.9406   1.2956   24.469   4.5231   27.395   2.3647 -2.926702 5.103914 
1 1 1  -15   12   11 f   9.3734   3.0042  -0.1557   1.0794   0.8002   2.0569  -0.5191   1.2681   11.063   4.8536   7.6833   3.5417 3.380131 6.008469 
1 1 1  -15   13    2 o   38.186   2.5784   15.837   1.7084   19.157   3.4874   14.789   1.9597   39.429   4.4224   36.944   2.6523 2.484905 5.156764 
1 1 1  -15   13    3 o   17.070   3.8032   4.1764   1.4862   2.8716   2.8821   4.6491   1.7346   14.863   6.0849   19.278   4.5640 -4.415565 7.606333 
1 1 1  -15   13    4 o   14.566   3.7100   2.8431   1.3879   1.5652   2.8546   3.2387   1.5882   13.211   5.7574   15.920   4.6807 -2.709021 7.419966 
1 1 1  -15   13    5 o   11.390   5.3526   0.0000   0.0000  ?   ?   -0.8098   3.1501  ?   ?    11.390   5.3526      ?      ? 
1 1 1  -15   13    6 o   15.553   3.8025   3.2034   1.3167   3.2213   2.9326   3.1989   1.4736   15.183   6.1640   15.923   4.4543 -0.7396774 7.604985 
1 1 1  -15   13    7 o   10.045   3.2058   0.0811   1.2846  -1.1477   2.5968   0.4792   1.4781   10.278   4.8387   9.8112   4.2066 0.4667187 6.411537 
1 1 1  -15   13    8 f   17.334   4.5937   0.0000   0.0000  ?   ?    3.8006   1.6185  ?   ?    17.334   4.5937      ?      ? 
1 1 1  -15   13    9 o   12.869   4.5673   0.0000   0.0000  ?   ?    1.9885   1.4788  ?   ?    12.869   4.5673      ?      ? 
1 1 1  -15   13   10 o   10.035   2.9920   0.7455   1.0213  -0.7139   2.0835   1.2071   1.1718   9.4869   4.4365   10.583   4.0156 -1.096179 5.983927 
1 1 1  -15   14    3 o   16.770   4.0965   3.4545   1.4560   6.8046   3.0820   2.4920   1.6520   19.885   6.6185   13.655   4.8292 6.229486 8.193033 
1 1 1  -15   14    4 o   28.234   3.2228   9.7901   1.5464   9.7907   2.9388   9.7899   1.8185   26.681   5.6769   29.788   3.0524 -3.106668 6.445550 
1 1 1  -15   14    5 o   8.5304   2.9499  -1.9795   1.3707  -3.6297   3.0127  -1.5488   1.5392   9.5328   4.6705   7.5280   3.6048 2.004792 5.899819 
1 1 1  -15   14    6 o   11.533   3.7480  -0.3660   1.9991   1.1883   2.9236  -1.7310   2.7398   12.906   5.7138   10.161   4.8519 2.745646 7.495922 
1 1 1  -15   14    7 o   9.7136   3.2370  -0.6852   1.3216  -0.6492   2.9001  -0.6946   1.4847   11.195   5.2349   8.2320   3.8090 2.963254 6.474000 
1 1 1  -15   14    8 o   9.5234   3.2025  -1.3973   1.2570   0.9506   2.7819  -1.9996   1.4090   12.336   5.5085   6.7105   3.2682 5.625802 6.405037 
1 1 1  -15   14    9 o   9.1425   3.0103  -0.4324   1.1925  -0.1109   2.2923  -0.5518   1.3964   10.311   4.7565   7.9737   3.6912 2.337613 6.020682 
1 1 1  -15   15    5 o   23.976   3.5867   7.8459   1.4508   8.0207   2.9969   7.7924   1.6580   21.840   6.4325   26.112   3.1749 -4.271917 7.173404 
1 1 1  -15   15    6 o   10.770   3.5329  -1.0485   1.4843   3.1841   3.1161  -2.2907   1.6881   14.341   6.1268   7.1990   3.5198 7.141851 7.065889 
1 1 1  -15   15    7 o   16.882   4.4033   4.9873   2.0350   6.2878   2.8459   3.6266   2.9109   19.002   6.3599   14.762   6.0914 4.239687 8.806500 
1 1 1  -14    0    1 o   12.390   6.5200   0.0000   0.0000  ?   ?    2.4478   2.1201  ?   ?    12.390   6.5200 0.000000 0.000000 
1 1 1  -14    0    2 o   51.408   2.4676   0.0000   0.0000  ?   ?    26.883   2.5246  ?   ?    51.408   2.4676 0.000000 0.000000 
1 1 1  -14    0    3 f   95.758   2.9469   0.0000   0.0000  ?   ?    93.215   5.6319  ?   ?    95.758   2.9469 0.000000 0.000000 
1 1 1  -14    0    4 o   81.710   3.7913   0.0000   0.0000  ?   ?    68.572   6.1672  ?   ?    81.710   3.7913 0.000000 0.000000 
1 1 1  -14    0    5 o   77.647   2.7483   0.0000   0.0000  ?   ?    61.132   4.2563  ?   ?    77.647   2.7483 0.000000 0.000000 
1 1 1  -14    0    6 o  107.652   4.4663   0.0000   0.0000  ?   ?   119.599   9.5803  ?   ?   107.652   4.4663 0.000000 0.000000 
1 1 1  -14    0    7 o   13.577   7.7508   0.0000   0.0000  ?   ?    2.8011   3.2553  ?   ?    13.577   7.7508 0.000000 0.000000 
1 1 1  -14    0    8 o   32.728   3.2687   0.0000   0.0000  ?   ?    11.203   2.1008  ?   ?    32.728   3.2687 0.000000 0.000000 
1 1 1  -14    0    9 o   86.061   2.7007   0.0000   0.0000  ?   ?    75.199   4.6385  ?   ?    86.061   2.7007 0.000000 0.000000 
1 1 1  -14    0   10 o   61.818   2.3770   0.0000   0.0000  ?   ?    38.782   2.9293  ?   ?    61.818   2.3770 0.000000 0.000000 
1 1 1  -14    0   11 o   8.1255   5.0138   0.0000   0.0000  ?   ?    0.6931   1.5585  ?   ?    8.1255   5.0138 0.000000 0.000000 
1 1 1  -14    0   12 o   28.734   2.9563   0.0000   0.0000  ?   ?    8.7047   1.6666  ?   ?    28.734   2.9563 0.000000 0.000000 
1 1 1  -14    0   13 o   10.891   5.7603   0.0000   0.0000  ?   ?    1.9600   1.6614  ?   ?    10.891   5.7603 0.000000 0.000000 
1 1 1  -14    0   14 o   6.4933   4.2383   0.0000   0.0000  ?   ?    0.1340   1.3005  ?   ?    6.4933   4.2383 0.000000 0.000000 
1 1 1  -14    0   15 f   8.4379   4.8372   0.0000   0.0000  ?   ?    1.1375   1.2739  ?   ?    8.4379   4.8372 0.000000 0.000000 
1 1 1  -14    0   16 o   30.436   2.2293   0.0000   0.0000  ?   ?    9.6454   1.3424  ?   ?    30.436   2.2293 0.000000 0.000000 
1 1 1  -14    1    1 o   55.895   2.5581   32.009   2.8598   32.009   2.8598  ?   ?    55.895   2.5581  ?   ?       ?      ? 
1 1 1  -14    1    2 o   20.484   3.6027   4.6574   1.4680   5.5650   2.2210   3.9532   1.9563   22.233   5.1004   18.735   5.0896 3.498161 7.205390 
1 1 1  -14    1    3 o   48.351   1.8981   23.887   1.8343   24.985   2.6455   22.871   2.5457   49.423   2.6763   47.279   2.6922 2.143715 3.796164 
1 1 1  -14    1    4 o   15.005   5.5011   2.1222   2.1607   2.1222   2.1607  ?   ?    15.005   5.5011  ?   ?       ?      ? 
1 1 1  -14    1    5 o   17.012   3.7299   3.1023   1.3912   3.5431   2.1162   2.7669   1.8462   17.945   5.4321   16.078   5.1127 1.866764 7.459723 
1 1 1  -14    1    6 o   25.567   2.9105   6.8636   1.4468   5.9085   1.9560   8.0176   2.1500   23.384   4.3449   27.750   3.8738 -4.366337 5.821050 
1 1 1  -14    1    7 o   43.328   4.1887   0.0000   0.0000  ?   ?    19.733   3.6297  ?   ?    43.328   4.1887      ?      ? 
1 1 1  -14    1    8 o   37.022   2.0000   14.058   1.4772   14.015   2.1642   14.096   2.0211   36.935   2.9298   37.110   2.7232 -0.1749115 3.999914 
1 1 1  -14    1    9 o   55.792   1.6523   31.636   1.8391   32.693   2.7155   30.740   2.4996   56.624   2.3978   54.960   2.2740 1.663700 3.304653 
1 1 1  -14    1   10 o   57.232   1.6632   33.234   1.8945   35.376   2.8527   31.544   2.5339   58.836   2.4243   55.628   2.2776 3.207752 3.326343 
1 1 1  -14    1   11 o   46.841   1.6474   22.553   1.5405   21.639   2.2143   23.409   2.1445   45.876   2.4134   47.805   2.2429 -1.928818 3.294711 
1 1 1  -14    1   12 o   35.587   1.8292   13.105   1.2787   10.084   1.7526   16.542   1.8696   31.090   2.8186   40.083   2.3322 -8.992386 3.658363 
1 1 1  -14    1   13 o   9.7983   4.2068   0.2466   1.4818   0.2466   1.4818  ?   ?    9.7983   4.2068  ?   ?       ?      ? 
1 1 1  -14    1   14 o   27.761   1.8082   8.1746   1.0039   8.2201   1.4132   8.1283   1.4263   27.852   2.5371   27.671   2.5772 0.1807384 3.616436 
1 1 1  -14    1   15 o   13.254   2.6644   1.9568   0.8655   3.5328   1.2356   0.4384   1.2128   17.360   3.6719   9.1492   3.8619 8.210310 5.328892 
1 1 1  -14    1   16 o   26.244   1.6809   7.2897   0.8817   7.3435   1.2704   7.2398   1.2248   26.315   2.4139   26.174   2.3397 0.1412926 3.361701 
1 1 1  -14    2    1 o   47.586   1.8303   23.205   1.7409   23.719   2.5142   22.731   2.4130   48.080   2.6145   47.092   2.5620 0.9879379 3.660561 
1 1 1  -14    2    2 o   19.901   3.6249   4.5052   1.4922   3.1260   2.1296   5.8354   2.0915   16.867   5.5016   22.934   4.7214 -6.066957 7.249829 
1 1 1  -14    2    3 o   29.593   2.6027   9.1123   1.5172   9.3170   2.3675   8.9696   1.9765   29.770   3.9762   29.416   3.3595 0.3543644 5.205415 
1 1 1  -14    2    4 o   24.674   4.5532   6.4806   2.0043   5.9091   2.2840   8.3951   4.1805   23.032   5.0940   26.316   7.5484 -3.284039 9.106485 
1 1 1  -14    2    5 o   25.906   3.1535   7.1364   1.5840   8.5916   2.3374   5.9003   2.1541   28.643   4.0802   23.169   4.8094 5.473749 6.307020 
1 1 1  -14    2    6 o   51.516   2.0440   27.135   2.0973   26.816   2.8334   27.522   3.1192   51.232   2.7653   51.800   3.0108 -0.5677338 4.087965 
1 1 1  -14    2    7 o   53.372   3.8295   0.0000   0.0000  ?   ?    29.737   4.0877  ?   ?    53.372   3.8295      ?      ? 
1 1 1  -14    2    8 o   18.307   2.9433   3.2807   1.3722  -0.5862   1.9252   7.2738   1.9564   10.223   4.5732   26.390   3.7066 -16.16734 5.886669 
1 1 1  -14    2    9 o   28.367   2.3390   8.3507   1.3222   8.3561   1.9538   8.3462   1.7958   28.331   3.4483   28.403   3.1612 -0.7269478E-01 4.678003 
1 1 1  -14    2   10 o   34.362   1.9593   12.145   1.3451   12.262   1.9500   12.040   1.8579   34.500   2.8262   34.224   2.7143 0.2753716 3.918507 
1 1 1  -14    2   11 o   63.720   1.6859   41.775   2.1470   41.092   3.0765   42.423   2.9978   63.175   2.4350   64.266   2.3323 -1.091049 3.371754 
1 1 1  -14    2   12 o   46.194   1.6161   21.882   1.4881   22.698   2.2111   21.206   2.0118   46.939   2.3553   45.448   2.2134 1.490921 3.232104 
1 1 1  -14    2   13 o   41.412   2.4008   18.083   1.6900   17.734   1.9336   19.213   3.4781   41.363   2.3373   41.462   4.1943 -0.9902573E-01 4.801637 
1 1 1  -14    2   14 o   40.633   1.5405   17.253   1.2495   16.149   1.7731   18.343   1.7610   39.277   2.2571   41.989   2.0970 -2.712318 3.080948 
1 1 1  -14    2   15 o   12.628   2.9620   1.9160   0.8730   1.8499   1.2370   1.9816   1.2321   12.446   4.1931   12.810   4.1847 -0.3640709 5.923972 
1 1 1  -14    2   16 o   12.414   2.8118   1.8147   0.7953   2.1029   1.1370   1.5385   1.1129   13.243   3.9764   11.584   3.9765 1.659157 5.623554 
1 1 1  -14    3    1 o   61.206   1.8628   38.514   2.2713   34.334   3.1820   42.857   3.2431   57.740   2.7554   64.671   2.5074 -6.931072 3.725521 
1 1 1  -14    3    2 o   41.103   1.9406   17.429   1.5869   15.936   2.2909   18.806   2.2002   39.337   2.9119   42.870   2.5661 -3.533897 3.881263 
1 1 1  -14    3    3 o   47.149   1.9410   22.753   1.8275   22.233   2.5057   23.344   2.6713   46.598   2.6886   47.700   2.8001 -1.102474 3.881909 
1 1 1  -14    3    4 o   16.298   3.3522   1.4879   1.5768   6.1880   2.3491  -2.3661   2.1272   23.531   5.1338   9.0659   4.3120 14.46460 6.704425 
1 1 1  -14    3    5 o   71.357   2.5479   0.0000   0.0000  ?   ?    51.904   3.6362  ?   ?    71.357   2.5479      ?      ? 
1 1 1  -14    3    6 o   56.959   2.0408   33.448   2.2929   34.613   3.0370   31.903   3.4967   58.246   2.6071   55.671   3.1405 2.575012 4.081591 
1 1 1  -14    3    7 o   22.246   5.6056   0.0000   0.0000  ?   ?    5.6287   2.4947  ?   ?    22.246   5.6056      ?      ? 
1 1 1  -14    3    8 o   42.967   2.8269   21.330   2.0100   15.704   3.8742   23.402   2.3511   38.032   5.0933   47.902   2.4541 -9.869610 5.653739 
1 1 1  -14    3    9 o   63.346   1.7284   40.996   2.1883   39.864   3.1203   42.092   3.0699   62.456   2.4980   64.236   2.3895 -1.780090 3.456855 
1 1 1  -14    3   10 o   45.189   1.7062   20.906   1.5333   20.668   2.2851   21.100   2.0679   44.899   2.5447   45.479   2.2735 -0.5800629 3.412401 
1 1 1  -14    3   11 o   31.167   1.9923   10.159   1.2308   9.7448   1.8435   10.491   1.6532   30.498   3.0223   31.835   2.5965 -1.336878 3.984526 
1 1 1  -14    3   12 o   49.000   1.5741   24.734   1.5354   23.807   2.2561   25.534   2.0957   48.071   2.3466   49.930   2.0986 -1.859673 3.148145 
1 1 1  -14    3   13 o   48.034   1.5632   23.871   1.4973   22.381   2.1515   25.270   2.0850   46.507   2.3131   49.562   2.1034 -3.055176 3.126469 
1 1 1  -14    3   14 o   45.561   1.5193   21.598   1.3820   19.905   1.9251   23.399   1.9852   43.673   2.2040   47.449   2.0919 -3.776463 3.038698 
1 1 1  -14    3   15 o   16.614   2.6518   3.2833   0.8615   3.0720   1.2242   3.4906   1.2127   15.989   3.8654   17.239   3.6312 -1.250281 5.303503 
1 1 1  -14    3   16 o   8.5998   2.6194   0.2122   0.8163   0.3630   1.1907   0.0786   1.1213   8.9539   3.8052   8.2458   3.6008 0.7080555 5.238770 
1 1 1  -14    4    1 o   59.977   1.8479   37.092   2.2098   35.363   3.2014   38.665   3.0542   58.561   2.7334   61.393   2.4874 -2.832409 3.695753 
1 1 1  -14    4    2 o   46.280   2.0261   21.979   1.8537   22.554   2.8603   21.562   2.4339   46.705   3.0621   45.854   2.6540 0.8509216 4.052187 
1 1 1  -14    4    3 o   22.068   3.4548   5.4660   1.4873   4.8358   2.1404   6.0544   2.0682   20.681   5.1809   23.456   4.5719 -2.775534 6.909685 
1 1 1  -14    4    4 f   36.481   2.1715   13.679   1.5794   14.165   2.3424   13.274   2.1388   37.041   3.1620   35.921   2.9771 1.119957 4.342928 
1 1 1  -14    4    5 o   49.721   1.9120   25.448   1.8883   23.330   2.7557   27.322   2.5928   47.680   2.8898   51.762   2.5045 -4.082680 3.824071 
1 1 1  -14    4    6 o   40.425   2.0164   16.733   1.6109   16.927   2.4806   16.592   2.1183   40.550   3.0587   40.299   2.6283 0.2515259 4.032800 
1 1 1  -14    4    7 o   16.792   5.3629   3.0880   2.0297   3.0880   2.0297  ?   ?    16.792   5.3629  ?   ?       ?      ? 
1 1 1  -14    4    8 o   18.613   4.6540   0.0000   0.0000  ?   ?    3.8557   1.7296  ?   ?    18.613   4.6540      ?      ? 
1 1 1  -14    4    9 o   20.023   2.9756   4.6494   1.2705   1.3384   1.8428   7.6485   1.7539   12.897   4.9984   27.150   3.2300 -14.25315 5.951170 
1 1 1  -14    4   10 o   45.243   1.6746   21.031   1.5041   20.116   2.2377   21.784   2.0315   44.271   2.5272   46.215   2.1980 -1.943363 3.349301 
1 1 1  -14    4   11 o   23.861   2.6588   6.3768   1.1891   5.2317   1.8245   7.2224   1.5678   21.473   4.3999   26.249   2.9863 -4.776705 5.317630 
1 1 1  -14    4   12 o   22.609   2.6276   5.7654   1.1103   4.7037   1.7252   6.5162   1.4507   20.288   4.3764   24.931   2.9094 -4.643290 5.255235 
1 1 1  -14    4   13 o   42.135   1.6260   18.471   1.3555   15.455   1.9160   21.493   1.9180   38.554   2.4849   45.716   2.0977 -7.162727 3.251955 
1 1 1  -14    4   14 o   18.043   2.7450   3.7382   0.9609   4.4968   1.4421   3.1324   1.2888   19.774   3.7814   16.312   3.9801 3.462463 5.489983 
1 1 1  -14    4   15 o   19.193   2.3743   4.2510   0.8733   3.3179   1.2482   5.1455   1.2221   16.644   3.8274   21.742   2.8106 -5.098270 4.748509 
1 1 1  -14    4   16 o   20.760   2.1040   4.7597   0.8651   4.2866   1.2633   5.1774   1.1870   19.626   3.2185   21.894   2.7108 -2.268187 4.207984 
1 1 1  -14    5    1 o   36.565   2.3219   14.049   1.6939   13.827   2.4692   14.246   2.3281   36.225   3.4081   36.904   3.1542 -0.6792450 4.643741 
1 1 1  -14    5    2 o   15.288   3.4334   1.8007   1.3958   4.7756   2.1240  -0.4604   1.8518   20.463   5.1821   10.113   4.5054 10.35029 6.866821 
1 1 1  -14    5    3 o   60.287   1.9082   37.370   2.2910   33.508   3.2403   41.230   3.2397   57.085   2.8381   63.490   2.5513 -6.404575 3.816306 
1 1 1  -14    5    4 o   90.299   2.0675   83.594   3.7272   77.840   5.1067   90.155   5.4525   86.975   2.9357   93.624   2.9119 -6.648834 4.134940 
1 1 1  -14    5    5 o   91.868   2.4816   88.208   4.3291   86.458   7.3214   89.149   5.3680   90.581   4.0413   93.155   2.8812 -2.574203 4.963253 
1 1 1  -14    5    6 o   67.145   1.9642   45.767   2.3275   47.221   4.5395   45.248   2.7110   67.473   3.3639   66.816   2.0287 0.6573639 3.928308 
1 1 1  -14    5    7 o   61.682   2.3273   39.376   2.8689   41.341   4.1434   37.566   3.9763   63.166   3.2798   60.198   3.3027 2.967808 4.654564 
1 1 1  -14    5    8 o   74.774   2.4459   0.0000   0.0000  ?   ?    57.083   3.6578  ?   ?    74.774   2.4459      ?      ? 
1 1 1  -14    5    9 o   26.999   3.0627   0.0000   0.0000  ?   ?    7.5456   1.6538  ?   ?    26.999   3.0627      ?      ? 
1 1 1  -14    5   10 o   32.106   2.2977   11.994   1.2548   8.2033   2.2682   13.665   1.5062   27.597   4.1095   36.615   2.0568 -9.017691 4.595446 
1 1 1  -14    5   11 o   55.437   1.7214   32.664   1.6947   29.570   3.1563   33.917   2.0088   53.112   2.9714   57.763   1.7389 -4.651485 3.442782 
1 1 1  -14    5   12 o   31.708   2.0074   11.136   1.1085   9.2739   2.0661   11.889   1.3136   29.332   3.5220   34.085   1.9270 -4.753214 4.014711 
1 1 1  -14    5   13 o   20.604   2.8807   4.9649   1.1108   4.2579   1.8328   5.3753   1.3965   18.782   4.8477   22.426   3.1135 -3.644093 5.761475 
1 1 1  -14    5   14 o   31.476   1.7129   10.505   1.0655   8.8339   1.5196   12.122   1.4943   28.851   2.6336   34.100   2.1911 -5.249445 3.425862 
1 1 1  -14    5   15 o   33.662   1.5831   12.040   1.0576   11.148   1.5531   12.812   1.4442   32.358   2.3999   34.966   2.0652 -2.608799 3.166187 
1 1 1  -14    5   16 o   9.9509   2.7362   0.9654   0.7813   0.8213   1.1990   1.0717   1.0300   9.7892   3.9547   10.113   3.7825 -0.3233671 5.472404 
1 1 1  -14    6    1 o   32.606   2.5966   11.355   1.6584   11.473   2.6217   11.277   2.1413   32.529   4.0298   32.684   3.2758 -0.1547165 5.193282 
1 1 1  -14    6    2 o   35.094   2.6821   13.735   1.7639   10.109   2.7608   16.236   2.2929   30.559   4.5172   39.629   2.8930 -9.069546 5.364145 
1 1 1  -14    6    3 o   49.907   1.9443   26.531   1.7437   23.329   3.1625   27.929   2.0901   47.345   3.3399   52.469   1.9917 -5.124611 3.888643 
1 1 1  -14    6    4 o   46.885   2.0360   22.771   1.7466   22.224   3.1656   23.010   2.0942   46.203   3.4257   47.567   2.2013 -1.363995 4.072013 
1 1 1  -14    6    5 o   57.073   2.0900   33.976   2.2358   32.244   3.8494   34.858   2.7466   55.654   3.4583   58.491   2.3478 -2.836651 4.180009 
1 1 1  -14    6    6 o   52.618   1.9854   28.208   1.7847   28.871   3.6452   27.998   2.0467   52.662   3.4609   52.573   1.9465 0.8859253E-01 3.970791 
1 1 1  -14    6    7 o   21.471   4.1315   5.0619   1.7951   3.9918   2.2722   6.8386   2.9279   18.740   5.6201   24.201   6.0575 -5.460957 8.263095 
1 1 1  -14    6    8 o   9.9764   3.1025  -0.1850   1.1802  -1.5679   2.1494   0.4119   1.4120   9.7707   4.5446   10.182   4.2246 -0.4113703 6.204940 
1 1 1  -14    6    9 o   20.010   4.1350   0.0000   0.0000  ?   ?    4.4112   1.5985  ?   ?    20.010   4.1350      ?      ? 
1 1 1  -14    6   10 o   51.808   2.1681   0.0000   0.0000  ?   ?    27.489   2.2465  ?   ?    51.808   2.1681      ?      ? 
1 1 1  -14    6   11 o   46.374   1.8383   22.992   1.4950   20.751   2.8339   23.856   1.7599   44.338   3.1957   48.409   1.8177 -4.070862 3.676522 
1 1 1  -14    6   12 o   38.592   1.7756   14.927   1.2028   16.858   2.4109   14.287   1.3879   39.826   3.0268   37.358   1.8575 2.467590 3.551293 
1 1 1  -14    6   13 o   21.303   2.5950   4.9612   0.9686   5.5111   1.8393   4.7501   1.1395   21.464   4.4356   21.141   2.6949 0.3225536 5.190048 
1 1 1  -14    6   14 o   12.228   3.0796   1.4299   0.8408   2.4693   1.7205   1.1038   0.9637   14.169   4.9364   10.286   3.6833 3.883272 6.159109 
1 1 1  -14    6   15 o   31.382   1.6689   10.468   0.9246   10.394   1.7740   10.495   1.0834   30.869   2.8735   31.895   1.6984 -1.025595 3.337836 
1 1 1  -14    6   16 o   17.974   2.3482   3.5516   0.8079   5.3239   1.3031   2.4450   1.0297   21.784   2.9910   14.164   3.6208 7.620000 4.696399 
1 1 1  -14    7    1 o   24.181   3.3448   6.3378   1.4706   7.9062   2.6482   5.6385   1.7684   25.886   5.2979   22.476   4.0847 3.410353 6.689699 
1 1 1  -14    7    2 o   16.554   4.0483   2.7377   1.4357   3.9918   2.9948   2.3634   1.6360   18.439   6.5041   14.668   4.8221 3.771743 8.096614 
1 1 1  -14    7    3 o   73.421   2.1161   56.088   2.7296   55.111   5.2852   56.443   3.1876   72.377   3.6512   74.466   2.1403 -2.088776 4.232271 
1 1 1  -14    7    4 o   60.660   2.0689   38.651   2.2019   36.421   4.2270   39.481   2.5795   58.975   3.5837   62.346   2.0687 -3.370480 4.137899 
1 1 1  -14    7    5 o   43.601   2.3741   20.677   1.8970   17.248   3.2646   22.426   2.3309   40.363   4.0440   46.838   2.4883 -6.474995 4.748243 
1 1 1  -14    7    6 o   45.067   1.9629   21.239   1.5902   19.993   2.9397   21.754   1.8907   43.838   3.3529   46.297   2.0419 -2.458374 3.925709 
1 1 1  -14    7    7 o   42.245   2.1148   18.429   1.6386   18.430   2.9750   18.428   1.9632   41.975   3.5437   42.514   2.3089 -0.5394363 4.229555 
1 1 1  -14    7    8 o   16.301   3.8252   2.8836   1.4223   3.0805   2.3282   2.7664   1.7964   16.769   5.7520   15.832   5.0442 0.9371614 7.650433 
1 1 1  -14    7    9 o   41.142   2.1011   18.470   1.6037   14.921   2.6689   20.476   2.0063   37.549   3.5539   44.734   2.2425 -7.184517 4.202257 
1 1 1  -14    7   10 f   31.962   2.5890   0.0000   0.0000  ?   ?    10.589   1.6550  ?   ?    31.962   2.5890      ?      ? 
1 1 1  -14    7   11 o   33.233   2.3496   0.0000   0.0000  ?   ?    11.388   1.5617  ?   ?    33.233   2.3496      ?      ? 
1 1 1  -14    7   12 o   63.760   1.7658   44.208   2.0700   36.823   3.5400   48.044   2.5516   58.976   3.0012   68.544   1.8613 -9.568462 3.531557 
1 1 1  -14    7   13 o   35.545   1.7880   14.174   1.1070   11.555   2.0448   15.260   1.3166   32.541   3.1418   38.549   1.7077 -6.007385 3.575909 
1 1 1  -14    7   14 o   38.455   1.6703   15.556   1.1077   15.766   2.2137   15.486   1.2795   38.093   2.9057   38.816   1.6481 -0.7232704 3.340538 
1 1 1  -14    7   15 o   43.153   1.5254   19.774   1.1697   18.966   2.2054   20.091   1.3798   42.048   2.6225   44.258   1.5588 -2.210262 3.050786 
1 1 1  -14    8    1 o   17.380   3.7485   3.7933   1.4440   2.0702   2.8193   4.4060   1.6812   15.098   6.0788   19.663   4.3878 -4.564553 7.496958 
1 1 1  -14    8    2 o   17.975   3.8895   3.5716   1.4305   4.7778   2.6237   3.0614   1.7064   19.675   6.0675   16.275   4.8682 3.400158 7.779069 
1 1 1  -14    8    3 o   31.672   2.4795   10.220   1.4283   11.508   2.6999   9.7188   1.6831   32.687   4.1299   30.657   2.7450 2.029545 4.958954 
1 1 1  -14    8    4 o   28.067   3.0998   9.3955   1.4032   6.9562   2.7002   10.298   1.6424   24.467   5.6313   31.667   2.5932 -7.200598 6.199656 
1 1 1  -14    8    5 o   25.055   3.0665   0.0000   0.0000  ?   ?    6.5040   1.5366  ?   ?    25.055   3.0665      ?      ? 
1 1 1  -14    8    6 o   19.663   3.6680   4.6288   1.3736   3.5431   2.7698   4.9829   1.5819   17.875   6.2599   21.450   3.8248 -3.575075 7.335927 
1 1 1  -14    8    7 o   54.415   1.8505   30.886   1.8266   29.255   3.3327   31.587   2.1838   53.053   3.1409   55.777   1.9576 -2.723804 3.701001 
1 1 1  -14    8    8 f   34.381   2.8278   12.456   1.9186   11.421   2.4823   13.990   3.0235   32.757   3.7891   36.005   4.1987 -3.248798 5.655655 
1 1 1  -14    8    9 o   23.787   2.9405   5.9033   1.2148   7.0893   2.3883   5.4894   1.4109   24.716   5.0062   22.858   3.0862 1.858105 5.881001 
1 1 1  -14    8   10 o   9.7082   3.0651  -0.2187   1.0742  -0.0899   2.1091  -0.2638   1.2482   11.033   4.8728   8.3837   3.7198 2.649079 6.130282 
1 1 1  -14    8   11 o   12.027   4.4152   0.0000   0.0000  ?   ?    1.4588   1.3922  ?   ?    12.027   4.4152      ?      ? 
1 1 1  -14    8   12 o   8.3822   3.7476   0.0000   0.0000  ?   ?   -0.2988   1.2913  ?   ?    8.3822   3.7476      ?      ? 
1 1 1  -14    8   13 o   13.895   2.7917   2.5395   0.9426   0.1811   1.7920   3.4417   1.1083   10.262   4.5161   17.527   3.2832 -7.264731 5.583392 
1 1 1  -14    8   14 o   19.763   2.7197   4.6225   0.9128   4.5333   1.8087   4.6530   1.0574   18.687   4.8116   20.839   2.5369 -2.152525 5.439436 
1 1 1  -14    8   15 o   25.504   1.8885   6.7589   0.8593   7.5132   1.6666   6.4859   1.0028   26.059   3.1979   24.948   2.0097 1.110336 3.776941 
1 1 1  -14    9    1 o   12.903   3.6957   1.3374   1.4618  -0.2491   2.8636   1.8966   1.7000   12.339   5.5469   13.467   4.8852 -1.127904 7.391395 
1 1 1  -14    9    2 o   28.259   3.3569   8.7816   1.5523   9.5957   3.2367   8.5385   1.7690   28.037   5.9522   28.481   3.1057 -0.4439068 6.713733 
1 1 1  -14    9    3 o   16.791   4.1058   3.1092   1.6034   3.9856   2.7921   2.6779   1.9586   18.159   6.2921   15.422   5.2762 2.737217 8.211511 
1 1 1  -14    9    4 o   42.184   2.2330   18.959   1.6317   17.966   3.1872   19.311   1.8995   40.920   3.8945   43.448   2.1860 -2.527866 4.466033 
1 1 1  -14    9    5 o   13.866   4.7703   0.0000   0.0000  ?   ?    2.0260   1.6024  ?   ?    13.866   4.7703      ?      ? 
1 1 1  -14    9    6 o   24.851   3.2464   7.3539   1.3606   5.7834   2.6008   7.9456   1.5964   22.025   5.8171   27.677   2.8840 -5.652233 6.492791 
1 1 1  -14    9    7 o   29.906   2.8874   9.9611   1.3758   9.2925   2.8459   10.165   1.5717   28.397   5.2050   31.415   2.5014 -3.018150 5.774899 
1 1 1  -14    9    8 o   12.337   3.3838   1.3324   1.2088  -0.3583   2.3855   1.9165   1.4021   11.362   5.0865   13.312   4.4641 -1.950014 6.767616 
1 1 1  -14    9    9 o   13.020   3.6661   1.1153   1.4212   2.4675   2.3177   0.3006   1.7991   15.225   5.6781   10.815   4.6391 4.409512 7.332217 
1 1 1  -14    9   10 o   33.298   2.1808   12.866   1.2383   9.1161   2.2537   14.488   1.4821   28.951   3.8921   37.644   1.9686 -8.692553 4.361669 
1 1 1  -14    9   11 o   45.959   1.7484   23.573   1.4612   17.288   2.4347   27.111   1.8267   40.383   3.0145   51.535   1.7723 -11.15261 3.496891 
1 1 1  -14    9   13 o   36.975   1.9584   0.0000   0.0000  ?   ?    14.156   1.4483  ?   ?    36.975   1.9584      ?      ? 
1 1 1  -14    9   14 o   6.1506   2.1541  -1.8589   0.8153  -2.8499   1.6871  -1.5569   0.9312   6.9509   3.4235   5.3503   2.6155 1.600573 4.308252 
1 1 1  -14    9   15 o   21.419   2.3615   5.1859   0.8596   5.2760   1.6592   5.1528   1.0050   20.794   4.1365   22.044   2.2796 -1.249954 4.723006 
1 1 1  -14   10    1 o   49.027   2.0929   25.935   1.9044   24.109   3.3048   26.843   2.3303   47.151   3.5045   50.902   2.2889 -3.751369 4.185808 
1 1 1  -14   10    2 o   38.913   2.5591   17.312   1.6893   13.971   3.2213   18.580   1.9840   35.370   4.5537   42.456   2.3365 -7.086815 5.118183 
1 1 1  -14   10    3 o   39.013   3.2603   16.789   2.5218   15.552   3.3141   18.489   3.8866   37.491   4.4199   40.534   4.7942 -3.043625 6.520698 
1 1 1  -14   10    4 o   43.905   2.3289   21.114   1.7010   19.018   3.4595   21.782   1.9534   41.699   4.1482   46.111   2.1182 -4.411942 4.657727 
1 1 1  -14   10    5 o   42.268   2.2617   0.0000   0.0000  ?   ?    18.355   1.9119  ?   ?    42.268   2.2617      ?      ? 
1 1 1  -14   10    6 o   29.515   2.7893   9.4040   1.4785   9.4905   2.7655   9.3693   1.7495   29.098   4.7520   29.933   2.9223 -0.8347511 5.578667 
1 1 1  -14   10    7 o   21.945   3.4366   5.6007   1.2981   5.3193   2.6835   5.6867   1.4831   20.680   6.0855   23.210   3.1950 -2.530207 6.873240 
1 1 1  -14   10    8 o   48.086   2.0190   24.601   1.6802   23.174   3.2832   25.107   1.9557   46.588   3.5236   49.584   1.9721 -2.996246 4.037940 
1 1 1  -14   10    9 o   45.281   2.5105   21.772   2.2544   20.618   2.9722   23.335   3.4595   44.023   3.3757   46.539   3.7168 -2.515205 5.020967 
1 1 1  -14   10   10 o   16.443   3.4043   2.9092   1.1165   4.3198   2.0572   2.3202   1.3293   18.708   5.2724   14.177   4.3081 4.531181 6.808686 
1 1 1  -14   10   11 o   19.439   2.9995   5.0968   1.0733   2.5844   2.0739   6.0159   1.2543   14.925   5.3975   23.954   2.6182 -9.029415 5.998952 
1 1 1  -14   10   12 o   33.920   2.3639   13.291   1.4971   9.2677   2.2787   16.346   1.9858   28.500   3.9978   39.340   2.5239 -10.84037 4.727822 
1 1 1  -14   10   13 o   13.902   2.6650   2.6730   0.9523  -0.6981   2.0210   3.6353   1.0797   9.5648   4.4326   18.240   2.9597 -8.675257 5.329947 
1 1 1  -14   10   14 o   40.226   1.8631   0.0000   0.0000  ?   ?    16.777   1.4989  ?   ?    40.226   1.8631      ?      ? 
1 1 1  -14   11    1 o   44.155   2.7000   0.0000   0.0000  ?   ?    20.422   2.3844  ?   ?    44.155   2.7000      ?      ? 
1 1 1  -14   11    3 o   60.618   2.0358   39.016   2.2568   37.133   4.0537   39.862   2.7168   58.952   3.4381   62.284   2.1810 -3.332569 4.071541 
1 1 1  -14   11    4 f   59.780   2.0012   37.999   2.1702   35.493   3.9330   39.096   2.6022   57.777   3.4036   61.783   2.1059 -4.005844 4.002390 
1 1 1  -14   11    5 o   50.523   2.1166   26.534   1.8065   27.200   3.7349   26.331   2.0640   50.301   3.7126   50.746   2.0337 -0.4448624 4.233111 
1 1 1  -14   11    6 o   25.722   3.5125   8.5807   1.4531   5.7927   2.9926   9.4408   1.6621   21.337   6.4600   30.108   2.7603 -8.771149 7.025034 
1 1 1  -14   11    7 o   18.262   3.7813   3.7649   1.3352   4.4157   2.6683   3.5475   1.5421   18.919   6.1583   17.606   4.3898 1.313457 7.562692 
1 1 1  -14   11    8 o   40.008   1.9504   17.124   1.4467   15.484   2.5009   17.948   1.7735   38.188   3.2744   41.827   2.1200 -3.638668 3.900818 
1 1 1  -14   11    9 o   41.967   1.9365   18.562   1.5648   18.313   2.5702   18.709   1.9725   41.455   3.1000   42.479   2.3217 -1.024292 3.873013 
1 1 1  -14   11   10 o   15.566   3.6675   2.6973   1.2962   3.6174   2.1723   2.1886   1.6154   17.175   5.5544   13.956   4.7908 3.218964 7.335040 
1 1 1  -14   11   11 o   31.802   2.0940   11.156   1.1518   10.413   2.2301   11.427   1.3451   30.428   3.6647   33.177   2.0271 -2.749090 4.187951 
1 1 1  -14   11   12 o   25.594   2.5707   7.2205   1.0381   7.6865   2.2388   7.0929   1.1717   25.156   4.6227   26.032   2.2505 -0.8758812 5.141402 
1 1 1  -14   11   13 o   13.913   3.2889   2.1185   0.9308   3.3574   1.9971   1.7747   1.0521   15.628   5.3278   12.198   3.8576 3.429804 6.577717 
1 1 1  -14   11   14 o   9.2051   2.7277   0.4873   0.8527  -1.0431   1.7539   0.9610   0.9757   8.5880   4.0274   9.8222   3.6800 -1.234196 5.455494 
1 1 1  -14   12    2 o   42.430   2.5266   22.350   1.7711   12.863   3.0888   26.996   2.1617   33.637   4.5915   51.223   2.1101 -17.58577 5.053108 
1 1 1  -14   12    5 o   54.059   2.2644   33.602   2.0600   25.742   3.9175   36.605   2.4218   48.363   4.0501   59.755   2.0265 -11.39150 4.528785 
1 1 1  -14   12    6 o   40.924   2.1900   17.459   1.5691   18.300   3.0935   17.168   1.8207   41.031   3.7697   40.817   2.2303 0.2137756 4.380026 
1 1 1  -14   12    7 o   27.358   3.1891   9.2273   1.3767   7.2100   2.7710   9.8885   1.5864   23.929   5.8346   30.786   2.5764 -6.857592 6.378175 
1 1 1  -14   12    8 o   16.954   2.8675   3.9493   1.2177  -0.6659   2.2815   5.7878   1.4400   10.599   4.8320   23.309   3.0889 -12.71041 5.734923 
1 1 1  -14   12    9 o   19.579   3.2870   4.7864   1.2085   3.5245   2.3270   5.2524   1.4142   16.956   5.7510   22.202   3.1848 -5.245493 6.573912 
1 1 1  -14   12   10 o   16.703   4.1861   3.7089   1.7088   3.4441   2.1457   4.1682   2.8255   16.197   5.5223   17.210   6.2926 -1.013216 8.372131 
1 1 1  -14   12   11 o   15.323   3.2373   2.9559   1.0282   2.3261   2.0596   3.1649   1.1866   14.077   5.3289   16.570   3.6774 -2.493512 6.474616 
1 1 1  -14   12   12 o   18.920   3.1327   4.0041   0.9969   5.2512   2.2243   3.6906   1.1152   19.523   5.4761   18.317   3.0444 1.206148 6.265451 
1 1 1  -14   12   13 f   15.973   3.2300   2.6410   0.9557   4.7994   2.0104   2.0108   1.0863   18.980   5.1610   12.966   3.8854 6.013207 6.460094 
1 1 1  -14   12   14 o   13.425   3.0682   2.3860   0.9212   1.8371   1.8266   2.5731   1.0668   12.314   4.9197   14.535   3.6675 -2.221591 6.136326 
1 1 1  -14   13    1 o   13.705   3.9602   1.3733   1.6571   3.7442   2.9155   0.2419   2.0141   16.606   6.3244   10.804   4.7681 5.801572 7.920417 
1 1 1  -14   13    2 o   33.859   2.9339   0.0000   0.0000  ?   ?    12.374   1.9868  ?   ?    33.859   2.9339      ?      ? 
1 1 1  -14   13    3 o   31.870   3.5217   11.430   1.6679   12.882   3.8990   11.105   1.8453   31.335   6.4423   32.405   2.8472 -1.069492 7.043407 
1 1 1  -14   13    4 o   30.543   3.4604   11.574   1.6175   9.3699   3.3822   12.228   1.8418   26.906   6.3748   34.181   2.6942 -7.274532 6.920762 
1 1 1  -14   13    5 o   42.814   2.3010   21.484   1.6433   15.673   3.1068   23.741   1.9363   37.538   4.1382   48.090   2.0132 -10.55194 4.601943 
1 1 1  -14   13    6 o   34.560   2.4462   12.834   1.4669   12.944   2.8911   12.796   1.7023   34.019   4.2493   35.101   2.4249 -1.082657 4.892470 
1 1 1  -14   13    7 o   29.315   2.9448   10.361   1.3709   8.0702   2.6776   11.174   1.5960   25.819   5.3639   32.811   2.4321 -6.991409 5.889551 
1 1 1  -14   13    8 o   31.517   2.6037   10.917   1.3245   10.744   2.8518   10.965   1.4956   30.520   4.6720   32.514   2.3000 -1.993853 5.207418 
1 1 1  -14   13    9 o   41.203   1.9797   18.549   1.4452   17.322   2.7054   19.038   1.7095   39.550   3.4203   42.857   1.9945 -3.307129 3.959367 
1 1 1  -14   13   10 o   34.760   2.0753   12.851   1.2699   13.281   2.4675   12.696   1.4812   34.568   3.5690   34.952   2.1189 -0.3834763 4.150602 
1 1 1  -14   13   11 o   13.666   3.8187   2.1471   1.6194   3.0492   2.1057   0.8414   2.5334   15.182   5.4439   12.150   5.3567 3.031776 7.637393 
1 1 1  -14   13   12 o   26.978   2.5402   8.4316   1.0779   8.1259   2.2598   8.5217   1.2265   25.491   4.6010   28.464   2.1544 -2.973431 5.080369 
1 1 1  -14   13   13 o   19.387   2.9065   4.8339   0.9595   3.7999   1.9523   5.1632   1.1017   16.773   5.2462   22.000   2.5039 -5.226318 5.813078 
1 1 1  -14   14    1 o   12.645   3.4930   1.4968   1.5051  -1.8644   2.6962   3.0183   1.8140   10.038   4.7982   15.251   5.0777 -5.213035 6.986059 
1 1 1  -14   14    2 o   32.398   4.3891   13.830   2.6754   12.659   3.3884   15.769   4.3600   31.354   5.6057   33.443   6.7552 -2.088484 8.778187 
1 1 1  -14   14    3 f   37.716   2.8860   0.0000   0.0000  ?   ?    15.306   2.1770  ?   ?    37.716   2.8860      ?      ? 
1 1 1  -14   14    4 o   54.568   2.2777   0.0000   0.0000  ?   ?    31.181   2.4858  ?   ?    54.568   2.2777      ?      ? 
1 1 1  -14   14    5 o   37.704   2.3728   16.231   1.5539   13.928   2.9066   17.152   1.8387   34.860   4.1690   40.548   2.2673 -5.688652 4.745627 
1 1 1  -14   14    6 o   46.715   2.1771   25.394   1.7562   19.195   3.1872   28.097   2.1044   41.308   3.8579   52.123   2.0187 -10.81511 4.354148 
1 1 1  -14   14    7 o   41.306   2.1269   19.046   1.5420   17.025   2.8843   19.854   1.8246   38.909   3.7064   43.703   2.0876 -4.793358 4.253870 
1 1 1  -14   14    8 f   12.937   3.6134   1.7333   1.2441   1.6109   2.6627   1.7675   1.4072   13.400   5.6923   12.474   4.4525 0.9259405 7.226856 
1 1 1  -14   14    9 o   10.111   3.2241  -0.1531   1.1883   0.5381   2.3873  -0.3807   1.3700   11.824   5.2079   8.3973   3.8024 3.426664 6.448240 
1 1 1  -14   14   10 o   15.944   3.2993   3.4292   1.1365   2.1868   2.1930   3.8854   1.3289   13.669   5.4127   18.220   3.7740 -4.551130 6.598508 
1 1 1  -14   14   11 o   11.409   3.1814  -0.0606   1.2044   3.4595   2.0355  -1.9571   1.4941   15.810   5.3787   7.0074   3.3992 8.802303 6.362795 
1 1 1  -14   14   12 o   9.5577   3.0391  -0.0065   1.1515  -0.5923   2.1299   0.2355   1.3689   9.9180   4.5788   9.1973   3.9973 0.7207317 6.078116 
1 1 1  -14   14   13 o   9.4366   2.9728   0.2221   0.9683   0.9877   2.0033  -0.0112   1.1061   11.026   4.8139   7.8471   3.4895 3.178900 5.945623 
1 1 1  -14   15    1 o   34.089   2.5631   13.551   1.5192   12.659   2.8831   13.894   1.7874   32.128   4.4868   36.049   2.4792 -3.921181 5.126163 
1 1 1  -14   15    2 o   37.600   2.3703   14.695   1.5927   18.467   3.1532   13.403   1.8454   39.829   3.9585   35.371   2.6086 4.457439 4.740687 
1 1 1  -14   15    3 o   18.721   4.5158   5.4181   2.2743   6.8974   2.7704   2.3610   3.9825   22.275   6.0591   15.167   6.6976 7.107882 9.031665 
1 1 1  -14   15    4 o   20.422   3.5313   5.3828   1.4003   4.5797   2.5411   5.7330   1.6780   18.230   6.0097   22.615   3.7099 -4.384884 7.062610 
1 1 1  -14   15    5 o   45.048   2.5362   0.0000   0.0000  ?   ?    21.436   2.2850  ?   ?    45.048   2.5362      ?      ? 
1 1 1  -14   15    6 o   27.469   3.3086   12.321   1.6773   2.4118   2.9487   17.061   2.0394   14.750   6.1114   40.188   2.5373 -25.43843 6.617181 
1 1 1  -14   15    7 o   16.323   3.7672   2.8858   1.2085   4.7994   2.6519   2.3842   1.3577   18.541   6.1393   14.105   4.3677 4.435241 7.534472 
1 1 1  -14   15    8 o   10.151   3.1955   0.1689   1.2362  -1.7242   2.6302   0.7055   1.4005   10.114   4.8032   10.188   4.2159 -0.7337952E-01 6.390946 
1 1 1  -14   15    9 o   11.912   3.3223   1.5108   1.1499   0.1378   2.4204   1.9110   1.3068   11.174   5.0573   12.650   4.3098 -1.475988 6.644532 
1 1 1  -14   15   10 o   11.335   3.2721   1.2061   1.0900   1.2053   2.1011   1.2063   1.2749   11.865   5.0488   10.805   4.1637 1.060159 6.544177 
1 1 1  -14   15   11 o   15.426   3.5541   3.0187   1.2237   3.6205   2.0191   2.6694   1.5384   16.333   5.3570   14.519   4.6721 1.813352 7.108183 
1 1 1  -14   15   12 o   11.133   3.5011   0.6021   1.5849   1.1517   2.0538  -0.2072   2.4922   11.578   4.9610   10.689   4.9417 0.8885660 7.002298 
1 1 1  -14   16    1 o   21.262   3.7784   6.0413   1.6071   5.7022   2.2464   6.3967   2.3001   20.568   5.3944   21.957   5.2922 -1.388937 7.556884 
1 1 1  -14   16    2 o   12.056   3.3536   0.6147   1.4840   3.4336   2.0093  -2.7686   2.2013   15.804   5.3439   8.3083   4.0533 7.495971 6.707227 
1 1 1  -14   16    3 o   34.857   2.4492   13.794   1.7028   13.373   2.4686   14.177   2.3520   34.168   3.6123   35.546   3.3084 -1.377789 4.898448 
1 1 1  -14   16    4 o   15.080   4.3973   3.0665   2.1536   3.4472   2.7645   2.4789   3.4348   15.607   6.1069   14.553   6.3286 1.053654 8.794666 
1 1 1  -14   16    5 o   21.573   3.7228   6.8508   1.8016   3.2275   2.9505   9.0048   2.2749   15.416   6.2138   27.729   4.1020 -12.31289 7.445655 
1 1 1  -14   16    6 o   12.080   4.9233   0.0000   0.0000  ?   ?    1.4118   1.8782  ?   ?    12.080   4.9233      ?      ? 
1 1 1  -14   16    7 o   11.271   4.5719   0.0000   0.0000  ?   ?    1.1755   1.6116  ?   ?    11.271   4.5719      ?      ? 
1 1 1  -14   16    8 o   11.776   3.4973   1.2432   1.4062  -1.5769   3.1687   1.9348   1.5691   10.863   5.1946   12.690   4.6840 -1.826510 6.994586 
1 1 1  -14   16    9 o   22.212   3.2359   6.9568   1.2626   4.4621   2.4173   7.8927   1.4806   17.439   5.8615   26.985   2.7434 -9.545546 6.471784 
1 1 1  -14   16   10 o   24.244   2.8615   7.3877   1.1351   5.8763   2.1747   7.9536   1.3307   21.119   5.1810   27.369   2.4310 -6.250566 5.722987 
1 1 1  -14   16   11 o   28.659   2.6189   9.7623   1.4389   8.1754   2.2239   10.905   1.8872   25.922   4.2897   31.395   3.0055 -5.473354 5.237808 
1 1 1  -14   17    1 o   13.414   3.8091   2.3282   1.5551   2.2628   2.0878   2.4097   2.3306   13.269   5.2727   13.558   5.4987 -0.2892094 7.618229 
1 1 1  -14   17    2 o   10.381   3.4559  -1.0236   1.8131  -0.0599   2.1393  -3.4812   3.4162   10.479   4.7480   10.284   5.0231 0.1957951 6.911894 
1 1 1  -14   17    3 o   12.671   3.7241   1.5963   1.5487   1.3079   2.0784   1.9563   2.3223   12.080   5.0751   13.262   5.4514 -1.182163 7.448102 
1 1 1  -14   17    4 o   10.860   3.3884   0.3842   1.4693  -0.4417   2.1130   1.1573   2.0444   9.9608   4.5837   11.760   4.9914 -1.799253 6.776770 
1 1 1  -14   17    5 o   11.829   3.8818  -0.1817   2.2034  -0.8234   2.9542   0.6229   3.3079   11.043   5.1879   12.615   5.7757 -1.571866 7.763526 
1 1 1  -14   17    6 o   10.625   3.3876  -0.1110   1.5342   1.1502   2.3196  -1.0917   2.0455   12.063   5.2225   9.1869   4.3161 2.876059 6.775176 
1 1 1  -14   17    7 o   11.481   3.4105   0.9383   1.4178  -0.6426   2.2343   2.0042   1.8345   10.006   4.6461   12.956   4.9941 -2.949818 6.821054 
1 1 1  -14   17    8 o   10.752   3.2377  -0.0223   1.4471  -3.3667   2.3168   2.1175   1.8531   8.2587   4.0619   13.246   5.0429 -4.987218 6.475342 
1 1 1  -14   17    9 o   14.299   4.7367   0.0000   0.0000  ?   ?    2.5829   1.5786  ?   ?    14.299   4.7367      ?      ? 
1 1 1  -14   17   10 o   17.030   4.5598   0.0000   0.0000  ?   ?    3.7758   1.5844  ?   ?    17.030   4.5598      ?      ? 
1 1 1  -14   18    2 o   9.1893   3.1179  -1.4091   1.6444  -1.4026   2.2387  -1.4167   2.4234   9.0284   4.3291   9.3501   4.4883 -0.3217163 6.235859 
1 1 1  -14   18    3 o   14.009   3.8717   2.5942   1.5710   2.5666   2.3161   2.6178   2.1381   13.980   5.5542   14.037   5.3956 -0.5686951E-01 7.743490 
1 1 1  -14   18    4 o   33.460   2.7245   12.908   1.8190   13.742   2.6870   12.202   2.4714   34.391   3.9065   32.530   3.7987 1.860729 5.448930 
1 1 1  -14   18    5 o   20.467   3.8125   5.6740   1.5800   5.4093   2.4099   5.8736   2.0926   19.602   5.7666   21.332   4.9887 -1.730232 7.625049 
1 1 1  -14   18    6 o   12.385   3.9491   0.5659   2.1152   1.5011   2.6788  -0.9828   3.4472   13.014   5.6230   11.757   5.5466 1.256999 7.898263 
1 1 1  -14   18    7 o   27.030   3.1210   8.6450   1.6121   11.551   2.4669   6.4795   2.1297   31.526   3.9124   22.534   4.8638 8.992096 6.242064 
1 1 1  -14   18    8 o   25.693   3.1399   8.0922   1.5664   9.5093   2.3106   6.8870   2.1308   28.214   4.0947   23.172   4.7613 5.041937 6.279832 
1 1 1  -14   18    9 f   9.3624   3.0849  -0.4989   1.4232  -0.2210   1.9046  -0.8502   2.1416   9.4354   4.3460   9.2895   4.3794 0.1458931 6.169821 
1 1 1  -13    0    1 o   74.347   2.6160   0.0000   0.0000  ?   ?    55.851   3.8793  ?   ?    74.347   2.6160 0.000000 0.000000 
1 1 1  -13    0    3 o  147.002   4.1554   0.0000   0.0000  ?   ?   219.465   12.196  ?   ?   147.002   4.1554 0.000000 0.000000 
1 1 1  -13    0    4 o  110.985   3.2839   0.0000   0.0000  ?   ?   124.489   7.2752  ?   ?   110.985   3.2839 0.000000 0.000000 
1 1 1  -13    0    5 o  125.759   3.6206   0.0000   0.0000  ?   ?   160.066   9.0898  ?   ?   125.759   3.6206 0.000000 0.000000 
1 1 1  -13    0    6 o   59.197   2.5338   0.0000   0.0000  ?   ?    35.401   2.9880  ?   ?    59.197   2.5338 0.000000 0.000000 
1 1 1  -13    0    7 o   92.481   2.8538   0.0000   0.0000  ?   ?    86.300   5.2673  ?   ?    92.481   2.8538 0.000000 0.000000 
1 1 1  -13    0    8 o   32.637   3.0588   0.0000   0.0000  ?   ?    11.007   1.9640  ?   ?    32.637   3.0588 0.000000 0.000000 
1 1 1  -13    0    9 o   48.892   2.4137   0.0000   0.0000  ?   ?    24.206   2.3480  ?   ?    48.892   2.4137 0.000000 0.000000 
1 1 1  -13    0   10 o   32.088   3.0230   0.0000   0.0000  ?   ?    10.677   1.9080  ?   ?    32.088   3.0230 0.000000 0.000000 
1 1 1  -13    0   11 o   85.109   2.6252   0.0000   0.0000  ?   ?    73.234   4.4593  ?   ?    85.109   2.6252 0.000000 0.000000 
1 1 1  -13    0   12 o   9.0277   5.2948   0.0000   0.0000  ?   ?    1.0769   1.5784  ?   ?    9.0277   5.2948 0.000000 0.000000 
1 1 1  -13    0   13 o   14.554   5.3772   0.0000   0.0000  ?   ?    2.9339   1.4455  ?   ?    14.554   5.3772 0.000000 0.000000 
1 1 1  -13    0   15 o   34.436   2.1240   0.0000   0.0000  ?   ?    12.173   1.4513  ?   ?    34.436   2.1240 0.000000 0.000000 
1 1 1  -13    0   16 o   13.780   4.5294   0.0000   0.0000  ?   ?    2.5589   1.1034  ?   ?    13.780   4.5294 0.000000 0.000000 
1 1 1  -13    0   17 o   10.532   4.4467   0.0000   0.0000  ?   ?    1.6951   0.9403  ?   ?    10.532   4.4467 0.000000 0.000000 
1 1 1  -13    0   18 o   4.7172   3.2135   0.0000   0.0000  ?   ?   -0.2818   0.8867  ?   ?    4.7172   3.2135 0.000000 0.000000 
1 1 1  -13    1    1 o   76.973   1.9070   59.975   2.9324   56.655   4.0409   63.669   4.2620   74.725   2.7039   79.221   2.6900 -4.496628 3.814013 
1 1 1  -13    1    3 o   45.449   2.0452   20.967   1.8505   20.400   2.7298   21.448   2.5171   44.849   3.0433   46.048   2.7331 -1.199936 4.090402 
1 1 1  -13    1    4 o   68.842   1.8668   47.029   2.5469   55.237   3.9256   41.063   3.3470   73.932   2.6549   63.752   2.6251 10.17994 3.733524 
1 1 1  -13    1    5 o   63.515   1.8141   40.363   2.2925   44.477   3.4642   37.158   3.0580   66.357   2.6102   60.673   2.5200 5.684307 3.628216 
1 1 1  -13    1    6 o   97.287   2.0803   95.766   4.0425   97.819   5.8932   93.941   5.5557   98.246   2.9992   96.327   2.8837 1.918861 4.160661 
1 1 1  -13    1    7 o   94.230   2.0349   89.914   3.8348   90.157   5.4596   89.677   5.3875   94.350   2.8932   94.111   2.8623 0.2392349 4.069853 
1 1 1  -13    1    8 o  113.764   2.3258  131.628   5.2906  132.986   7.5806  130.338   7.3873  114.321   3.3155  113.208   3.2627 1.113075 4.651650 
1 1 1  -13    1    9 o   75.636   1.7644   57.802   2.6660   59.351   3.8806   56.418   3.6690   76.581   2.5336   74.691   2.4562 1.889519 3.528746 
1 1 1  -13    1   10 o   27.510   2.3444   7.7512   1.2882   8.0888   1.8825   7.4539   1.7665   28.064   3.3540   26.956   3.2766 1.107611 4.688885 
1 1 1  -13    1   11 o   34.350   1.9036   11.999   1.3075   12.307   1.8658   11.702   1.8329   34.785   2.6820   33.915   2.7022 0.8704834 3.807222 
1 1 1  -13    1   12 o   30.616   2.0225   9.6756   1.2226   7.8917   1.7197   11.499   1.7384   27.675   3.1069   33.557   2.5901 -5.882195 4.044965 
1 1 1  -13    1   13 o   19.270   2.6774   4.1106   0.9945   3.1174   1.4879   4.9127   1.3371   16.755   4.3882   21.785   3.0689 -5.030092 5.354892 
1 1 1  -13    1   14 o   58.263   3.3194   0.0000   0.0000  ?   ?    35.988   3.8680  ?   ?    58.263   3.3194      ?      ? 
1 1 1  -13    1   15 o   31.680   1.5624   10.035   0.9598   7.1063   1.2510   14.226   1.4965   26.152   2.3917   37.208   2.0110 -11.05583 3.124752 
1 1 1  -13    1   16 o   24.302   1.6904   6.2038   0.8212   6.1575   1.1751   6.2481   1.1482   24.195   2.4284   24.409   2.3520 -0.2145538 3.380711 
1 1 1  -13    1   17 o   8.5100   2.4577   0.3615   0.6861   0.9607   1.0115  -0.1492   0.9337   9.8363   3.7312   7.1837   3.1999 2.652654 4.915461 
1 1 1  -13    2    1 f  110.541   2.3113  124.719   5.1059  120.378   7.0510  129.504   7.4034  108.537   3.2482  112.545   3.2891 -4.008484 4.622663 
1 1 1  -13    2    3 o  111.547   2.3484  125.944   5.2238  118.839   7.0644  134.516   7.7596  108.123   3.2668  114.971   3.3746 -6.847885 4.696800 
1 1 1  -13    2    4 o   48.934   2.1602   24.234   2.1094   23.576   2.8732   25.003   3.1068   48.232   2.9785   49.636   3.1296 -1.403976 4.320335 
1 1 1  -13    2    5 o   38.296   2.0863   14.969   1.5655   14.263   2.4412   15.462   2.0403   37.470   3.2575   39.123   2.6076 -1.652836 4.172671 
1 1 1  -13    2    6 o   33.658   2.2531   11.590   1.4885   8.9501   2.0793   14.364   2.1318   29.643   3.5072   37.674   2.8293 -8.030678 4.506142 
1 1 1  -13    2    7 o   71.700   1.7813   51.742   2.5450   53.791   3.7937   50.066   3.4317   72.964   2.5997   70.436   2.4360 2.527435 3.562694 
1 1 1  -13    2    8 o   66.487   1.7064   44.634   2.2678   42.785   3.1994   46.500   3.2149   65.092   2.4576   67.883   2.3680 -2.791336 3.412780 
1 1 1  -13    2    9 o   89.014   1.9567   80.396   3.4829   78.594   4.8933   82.246   4.9586   87.997   2.7804   90.031   2.7538 -2.033638 3.913327 
1 1 1  -13    2   10 o   40.532   1.7855   16.732   1.4429   15.642   2.0736   17.756   2.0092   39.218   2.6437   41.845   2.4007 -2.626816 3.571092 
1 1 1  -13    2   11 o   55.318   1.6052   30.980   1.7754   30.109   2.5065   31.858   2.5153   54.529   2.2983   56.107   2.2415 -1.578129 3.210381 
1 1 1  -13    2   12 o   51.972   1.5802   27.468   1.6401   26.879   2.3697   28.010   2.2722   51.410   2.3047   52.533   2.1626 -1.122593 3.160461 
1 1 1  -13    2   13 o   41.576   1.6984   17.410   1.3877   22.550   2.0907   13.362   1.8554   47.048   2.2218   36.104   2.5695 10.94379 3.396893 
1 1 1  -13    2   14 o   8.0734   2.7365  -1.7634   1.1704  -1.2248   1.3704  -3.2151   2.2499   7.5562   3.5465   8.5906   4.1685 -1.034457 5.473029 
1 1 1  -13    2   15 o   23.630   2.8610   6.8517   1.0742   5.1460   2.1531   7.4171   1.2396   20.504   5.2322   26.756   2.3164 -6.251894 5.722034 
1 1 1  -13    2   16 o   34.004   1.4286   11.945   0.9668   10.417   1.3333   13.639   1.4041   31.667   2.1052   36.342   1.9318 -4.674637 2.857203 
1 1 1  -13    2   17 o   9.3393   2.5265   0.7513   0.6947   0.1611   1.0160   1.2695   0.9520   8.0377   3.4677   10.641   3.6754 -2.603233 5.053091 
1 1 1  -13    3    1 o   74.085   2.7350   0.0000   0.0000  ?   ?    55.786   4.0525  ?   ?    74.085   2.7350      ?      ? 
1 1 1  -13    3    2 o   34.978   3.0503   12.433   2.1339   12.433   2.1339  ?   ?    34.978   3.0503  ?   ?       ?      ? 
1 1 1  -13    3    3 o   79.946   2.5563   67.433   3.8176   58.515   6.4487   72.244   4.7368   75.417   4.2754   84.475   2.8037 -9.057831 5.112680 
1 1 1  -13    3    4 o   38.601   3.0297   15.110   2.3390   15.110   2.3390  ?   ?    38.601   3.0297  ?   ?       ?      ? 
1 1 1  -13    3    5 o   76.867   1.9000   59.367   2.9118   54.064   3.9488   65.685   4.3106   73.125   2.7001   80.610   2.6738 -7.485077 3.799918 
1 1 1  -13    3    6 o   76.547   1.8496   59.227   2.8306   58.168   4.0330   60.255   3.9737   75.860   2.6582   77.234   2.5725 -1.374527 3.699152 
1 1 1  -13    3    7 o   43.442   1.9095   19.285   1.6401   17.326   2.4279   20.929   2.2243   41.348   2.9359   45.537   2.4423 -4.188587 3.818945 
1 1 1  -13    3    8 o   33.861   2.1132   11.770   1.4112   10.646   2.1154   12.671   1.8943   32.338   3.2707   35.384   2.6768 -3.046082 4.226446 
1 1 1  -13    3    9 o   98.851   2.9842   99.501   5.8999   99.501   5.8999  ?   ?    98.851   2.9842  ?   ?       ?      ? 
1 1 1  -13    3   10 o   43.326   2.4472   19.048   2.1205   19.048   2.1205  ?   ?    43.326   2.4472  ?   ?       ?      ? 
1 1 1  -13    3   11 o   17.187   3.2791   3.1452   1.1781   4.2360   1.7354   2.2128   1.6045   19.739   4.4951   14.635   4.7754 5.104497 6.558201 
1 1 1  -13    3   12 o   57.432   1.5520   33.504   1.7795   33.521   2.5944   33.489   2.4454   57.419   2.2592   57.445   2.1285 -0.2596283E-01 3.103965 
1 1 1  -13    3   13 o   38.005   1.6982   13.993   1.2438   20.783   2.0080   9.7659   1.5843   45.154   2.2235   30.856   2.5673 14.29835 3.396356 
1 1 1  -13    3   14 o   25.935   1.9465   6.6786   0.9852   9.0715   1.5947   5.2016   1.2528   29.537   2.6994   22.332   2.8050 7.204708 3.892926 
1 1 1  -13    3   15 o   13.231   2.6566   1.9249   0.7477   1.4237   1.0106   2.5309   1.1114   11.497   3.7900   14.966   3.7236 -3.469756 5.313107 
1 1 1  -13    3   16 o   33.597   1.4366   10.881   0.9171   7.1385   1.1527   17.335   1.5139   26.167   2.2027   41.028   1.8450 -14.86070 2.873257 
1 1 1  -13    3   17 o   16.968   2.1743   3.2165   0.7050   3.4919   1.0821   3.0135   0.9292   17.527   3.2063   16.409   2.9377 1.117491 4.348590 
1 1 1  -13    4    1 o   16.988   3.6952   3.0685   1.3786   3.5573   2.0278   2.6485   1.8798   18.062   5.2821   15.914   5.1689 2.148547 7.390397 
1 1 1  -13    4    2 o   37.731   2.2341   14.567   1.6758   12.837   2.3810   16.264   2.3589   35.458   3.3576   40.005   2.9482 -4.547413 4.468246 
1 1 1  -13    4    3 o   58.476   2.2881   0.0000   0.0000  ?   ?    34.487   2.6760  ?   ?    58.476   2.2881      ?      ? 
1 1 1  -13    4    4 o  108.580   2.9251  116.974   5.7647  111.631   6.7794  130.924   10.954  104.803   3.2344  112.356   4.8748 -7.553459 5.850162 
1 1 1  -13    4    5 o   52.718   2.0932   28.989   2.1309   24.276   3.3079   32.332   2.7860   48.839   3.3865   56.597   2.4613 -7.757679 4.186471 
1 1 1  -13    4    6 o  104.658   2.4993  112.705   4.5816  109.418   8.9088  113.887   5.3422  103.118   4.3197  106.197   2.5152 -3.078545 4.998611 
1 1 1  -13    4    7 f   67.560   1.8902   45.850   2.2547   46.849   4.3941   45.492   2.6269   67.878   3.2367   67.242   1.9533 0.6355896 3.780448 
1 1 1  -13    4    8 o   99.299   2.3696   99.685   4.0524  102.363   8.1971   98.819   4.6620   99.680   4.1117   98.918   2.3565 0.7618179 4.739102 
1 1 1  -13    4    9 o   54.308   1.7576   29.603   1.7119   30.570   3.2615   29.235   2.0113   54.754   2.9783   53.862   1.8671 0.8919144 3.515165 
1 1 1  -13    4   10 o   39.772   1.8978   17.517   1.3421   12.604   2.3233   19.978   1.6442   35.033   3.3158   44.511   1.8469 -9.478203 3.795516 
1 1 1  -13    4   11 o   20.619   2.8659   5.1750   1.0354   3.0273   1.8885   6.0981   1.2381   16.743   5.1445   24.495   2.5273 -7.752182 5.731717 
1 1 1  -13    4   12 o   65.057   1.7592   43.584   2.0438   42.331   3.8556   44.074   2.4103   64.094   3.0078   66.019   1.8254 -1.924782 3.518374 
1 1 1  -13    4   13 o   16.562   4.4848   3.0738   1.5220   3.0738   1.5220  ?   ?    16.562   4.4848  ?   ?       ?      ? 
1 1 1  -13    4   14 f   16.679   2.8251   3.1613   0.9273   2.8511   1.4066   3.3997   1.2332   15.818   4.3239   17.540   3.6373 -1.722020 5.650277 
1 1 1  -13    4   15 o   14.332   2.5259   2.3660   0.8390   0.6574   1.2767   3.6649   1.1132   10.049   4.0721   18.616   2.9899 -8.567749 5.051837 
1 1 1  -13    4   16 o   25.031   2.2129   0.0000   0.0000  ?   ?    6.5410   1.1079  ?   ?    25.031   2.2129      ?      ? 
1 1 1  -13    4   17 o   6.9005   2.1569  -0.6255   0.6804  -2.2203   1.0486   0.5343   0.8943   5.2843   2.6216   8.5167   3.4258 -3.232437 4.313844 
1 1 1  -13    5    1 o   50.528   1.8528   26.177   1.8541   23.892   2.7406   28.105   2.5178   48.407   2.8308   52.648   2.3912 -4.240753 3.705554 
1 1 1  -13    5    2 o   17.164   3.8221   2.9590   1.3373   3.4534   2.6253   2.7857   1.5541   18.210   6.1084   16.119   4.5956 2.090836 7.644115 
1 1 1  -13    5    4 o   38.637   2.3845   15.867   1.5675   13.906   3.0941   16.544   1.8181   36.764   4.2080   40.509   2.2441 -3.744694 4.768996 
1 1 1  -13    5    5 o   20.572   3.0109   5.4711   1.6387  -3.4224   2.9514   9.4346   1.9703   10.681   5.0797   30.462   3.2340 -19.78159 6.021802 
1 1 1  -13    5    6 o   66.061   1.9310   44.819   2.2948   42.641   4.2610   45.709   2.7236   64.736   3.2911   67.386   2.0209 -2.650261 3.861981 
1 1 1  -13    5    7 o   20.337   3.3863   4.4201   1.2488   4.1651   2.4520   4.5095   1.4511   19.651   5.8271   21.022   3.4514 -1.371393 6.772508 
1 1 1  -13    5    8 o   41.839   1.9226   17.924   1.3915   17.425   2.7605   18.095   1.6112   41.291   3.3427   42.387   1.9006 -1.096142 3.845263 
1 1 1  -13    5    9 o   48.500   1.7570   22.617   1.4684   26.392   3.0604   21.488   1.6737   50.826   3.0106   46.174   1.8123 4.651825 3.514033 
1 1 1  -13    5   10 o   39.166   1.8162   15.293   1.2751   16.246   2.4474   14.938   1.4938   39.857   3.0702   38.476   1.9412 1.381042 3.632421 
1 1 1  -13    5   11 o   36.127   1.8577   13.981   1.2093   11.635   2.1503   15.066   1.4625   33.631   3.1969   38.622   1.8934 -4.990192 3.715486 
1 1 1  -13    5   12 o   21.078   2.8028   4.7268   1.0154   4.8427   1.9959   4.6863   1.1795   20.788   4.8790   21.367   2.7601 -0.5784054 5.605620 
1 1 1  -13    5   13 f   52.870   1.9983   28.976   2.1124   29.818   2.9963   28.144   2.9787   53.656   2.7922   52.084   2.8595 1.571785 3.996617 
1 1 1  -13    5   14 o   14.869   2.9535   2.5978   0.9127   1.9161   1.5958   2.9293   1.1126   13.447   4.7473   16.290   3.5150 -2.842417 5.906963 
1 1 1  -13    5   15 o   11.167   2.8173   1.2576   0.7417   1.2220   1.4225   1.2709   0.8692   11.482   4.4045   10.853   3.5140 0.6287661 5.634547 
1 1 1  -13    5   16 o   31.140   1.4907   10.206   0.8941   7.0179   1.2361   13.704   1.2949   25.800   2.3955   36.479   1.7749 -10.67882 2.981410 
1 1 1  -13    5   17 f   25.672   1.9311   0.0000   0.0000  ?   ?    6.8482   0.9915  ?   ?    25.672   1.9311      ?      ? 
1 1 1  -13    6    1 o   66.375   1.9407   45.553   2.3506   43.136   4.2517   46.617   2.8210   64.831   3.2791   67.919   2.0767 -3.088295 3.881393 
1 1 1  -13    6    2 o   42.547   2.1546   18.040   1.6037   19.442   3.2058   17.572   1.8521   43.412   3.6923   41.681   2.2217 1.730824 4.309179 
1 1 1  -13    6    3 o   20.831   4.1648   4.5617   1.9506   2.1738   2.6921   7.2007   2.8301   16.083   6.0913   25.580   5.6813 -9.497292 8.329533 
1 1 1  -13    6    4 o   11.062   4.6772   0.0000   0.0000  ?   ?    0.1952   1.7838  ?   ?    11.062   4.6772      ?      ? 
1 1 1  -13    6    5 o   62.297   1.9837   0.0000   0.0000  ?   ?    39.073   2.4716  ?   ?    62.297   1.9837      ?      ? 
1 1 1  -13    6    6 o   57.641   1.9215   33.431   1.9026   34.100   3.8618   33.216   2.1863   57.832   3.3388   57.451   1.9028 0.3808136 3.842977 
1 1 1  -13    6    7 o   60.559   1.9889   38.117   2.2917   34.100   3.7690   40.472   2.8866   57.813   3.2596   63.305   2.2799 -5.492142 3.977838 
1 1 1  -13    6    8 o   15.878   3.5394   2.7695   1.2219   1.5113   2.4557   3.1834   1.4086   14.572   5.7412   17.184   4.1411 -2.612491 7.078836 
1 1 1  -13    6    9 o   46.551   1.8080   21.825   1.4801   22.428   2.9041   21.614   1.7203   46.808   3.1021   46.295   1.8579 0.5133438 3.615973 
1 1 1  -13    6   10 o   27.461   2.2290   7.4471   1.1213   8.4106   2.1020   7.0639   1.3257   28.542   3.6824   26.379   2.5127 2.162294 4.457989 
1 1 1  -13    6   11 o   39.172   1.8019   16.573   1.2530   13.526   2.2688   17.910   1.5030   36.230   3.1311   42.113   1.7845 -5.882248 3.603899 
1 1 1  -13    6   12 o   28.621   2.0935   7.9588   1.0569   9.5308   2.1327   7.4470   1.2169   30.199   3.5310   27.043   2.2499 3.155865 4.186904 
1 1 1  -13    6   13 o   47.348   1.6043   21.746   1.2978   25.532   2.7379   20.649   1.4739   49.564   2.7620   45.132   1.6329 4.432373 3.208585 
1 1 1  -13    6   14 o   9.5212   3.0557  -0.5870   1.2484  -0.5199   1.6335  -0.6814   1.9359   9.1988   4.1594   9.8435   4.4777 -0.6447191 6.111493 
1 1 1  -13    6   15 o   49.153   1.4767   25.814   1.3131   23.149   2.3651   27.001   1.5787   46.857   2.5237   51.448   1.5343 -4.590801 2.953488 
1 1 1  -13    6   16 f   15.064   2.5748   2.6494   0.7102   2.6408   1.3526   2.6527   0.8344   14.640   4.3244   15.488   2.7961 -0.8480377 5.149560 
1 1 1  -13    6   17 o   14.384   2.3302   2.9144   0.6681   0.8435   1.3495   3.5868   0.7689   10.239   4.1731   18.529   2.0749 -8.289910 4.660490 
1 1 1  -13    7    1 o   50.111   2.1616   26.848   1.8739   23.227   3.5926   28.201   2.1964   47.388   3.7906   52.833   2.0786 -5.444748 4.323132 
1 1 1  -13    7    2 f   48.891   2.1516   24.282   1.7795   24.755   3.6854   24.138   2.0321   48.909   3.7676   48.872   2.0790 0.3720856E-01 4.303178 
1 1 1  -13    7    3 o   11.961   3.8624  -1.5519   2.0667  -1.7022   2.8917  -1.3950   2.9548   11.751   5.3885   12.170   5.5350 -0.4188766 7.724743 
1 1 1  -13    7    4 o   56.328   2.3886   0.0000   0.0000  ?   ?    32.101   2.6909  ?   ?    56.328   2.3886      ?      ? 
1 1 1  -13    7    5 o   98.421   2.9502   0.0000   0.0000  ?   ?    98.527   5.8073  ?   ?    98.421   2.9502      ?      ? 
1 1 1  -13    7    6 o   93.278   2.3052   90.908   3.8361   84.199   7.1543   93.616   4.5447   90.341   3.9596   96.215   2.3617 -5.874023 4.610436 
1 1 1  -13    7    7 o   45.720   1.9066   22.107   1.5834   19.046   2.8094   23.532   1.9168   43.139   3.2562   48.300   1.9843 -5.160412 3.813163 
1 1 1  -13    7    8 o   39.925   1.9193   16.110   1.3610   16.481   2.6259   15.974   1.5914   40.076   3.2761   39.775   2.0005 0.3016853 3.838619 
1 1 1  -13    7    9 o   42.621   1.8470   17.753   1.3842   19.984   2.7751   17.015   1.5971   44.181   3.1406   41.062   1.9448 3.118866 3.693959 
1 1 1  -13    7   10 o   45.867   1.7388   21.731   1.4104   20.572   2.6859   22.173   1.6573   44.836   2.9953   46.898   1.7669 -2.062057 3.477596 
1 1 1  -13    7   11 o   20.482   2.9614   4.9570   1.0354   3.5957   2.0420   5.4281   1.2012   17.923   5.3182   23.040   2.6068 -5.117338 5.922740 
1 1 1  -13    7   12 o   19.073   2.8981   4.2320   0.9550   3.2986   1.9191   4.5392   1.1010   17.115   5.1716   21.031   2.6175 -3.915838 5.796252 
1 1 1  -13    7   13 o   52.750   1.6438   28.526   1.5111   28.886   2.9880   28.402   1.7516   52.601   2.8402   52.899   1.6556 -0.2979584 3.287514 
1 1 1  -13    7   14 o   17.536   4.1995   0.0000   0.0000  ?   ?    3.5617   1.4556  ?   ?    17.536   4.1995      ?      ? 
1 1 1  -13    7   15 f   18.634   2.4145   4.0188   0.7697   3.6174   1.4692   4.1706   0.9037   17.313   4.2653   19.954   2.2643 -2.641272 4.829084 
1 1 1  -13    7   16 o   8.0785   2.3362   0.2920   0.6659  -1.4092   1.3037   0.8925   0.7746   6.8912   3.3041   9.2659   3.3038 -2.374696 4.672480 
1 1 1  -13    7   17 o   14.336   2.5871   2.2079   0.6501   2.9422   1.3820   1.9992   0.7367   15.333   4.3215   13.339   2.8455 1.993680 5.174207 
1 1 1  -13    8    1 o   37.240   2.2507   14.549   1.5394   13.337   2.7252   15.116   1.8656   35.880   3.7977   38.600   2.4166 -2.719650 4.501408 
1 1 1  -13    8    2 o   42.181   2.1436   19.719   1.5777   14.782   2.8537   21.893   1.8935   37.803   3.7743   46.558   2.0335 -8.754631 4.287266 
1 1 1  -13    8    3 o   46.277   1.9898   22.812   1.6178   19.690   3.0294   24.058   1.9136   43.734   3.4635   48.820   1.9598 -5.085918 3.979528 
1 1 1  -13    8    4 o   16.165   4.3647   2.1425   1.9330   1.6991   2.4947   2.8085   3.0576   14.898   5.8070   17.433   6.5177 -2.534947 8.729379 
1 1 1  -13    8    5 o   38.969   2.4525   0.0000   0.0000  ?   ?    15.397   1.9114  ?   ?    38.969   2.4525      ?      ? 
1 1 1  -13    8    6 o   41.947   2.0222   19.498   1.5211   13.838   2.5807   22.511   1.8829   36.669   3.5189   47.225   1.9935 -10.55585 4.044384 
1 1 1  -13    8    7 o   14.496   3.6550   2.0518   1.2645   1.0369   2.5928   2.3685   1.4484   14.076   5.7686   14.917   4.4898 -0.8410044 7.309918 
1 1 1  -13    8    8 o   51.528   1.8668   27.427   1.7034   26.064   3.2398   27.947   2.0025   50.423   3.2126   52.634   1.9023 -2.210373 3.733615 
1 1 1  -13    8    9 o   36.014   2.0959   14.210   1.2746   11.366   2.4737   15.239   1.4872   33.162   3.7297   38.866   1.9132 -5.703777 4.191789 
1 1 1  -13    8   10 o   30.931   2.1714   10.158   1.1422   9.2090   2.2725   10.479   1.3213   29.695   3.8264   32.166   2.0538 -2.471153 4.342758 
1 1 1  -13    8   11 o   18.321   3.1218   3.6386   1.0494   3.8371   1.9705   3.5601   1.2398   18.441   5.1483   18.200   3.5322 0.2410011 6.243513 
1 1 1  -13    8   12 o   52.416   1.7154   28.688   1.5692   27.104   3.0421   29.262   1.8317   51.079   2.9779   53.754   1.7037 -2.675278 3.430798 
1 1 1  -13    8   13 o   34.829   1.8834   13.486   1.1131   10.796   2.1358   14.489   1.3042   31.900   3.3476   37.759   1.7270 -5.859745 3.766845 
1 1 1  -13    8   14 o   41.315   3.1165   0.0000   0.0000  ?   ?    18.149   2.5752  ?   ?    41.315   3.1165      ?      ? 
1 1 1  -13    8   15 o   35.785   1.4916   13.476   0.9641   12.876   1.7725   13.728   1.1489   34.911   2.5385   36.659   1.5670 -1.747551 2.983217 
1 1 1  -13    8   16 o   8.2439   2.5231   0.2576   0.6914  -0.3348   1.4726   0.4251   0.7831   8.5900   3.9070   7.8979   3.1938 0.6921091 5.046245 
1 1 1  -13    8   17 o   11.193   2.7086   1.3877   0.6381   1.6379   1.4049   1.3227   0.7163   11.716   4.4105   10.671   3.1455 1.045324 5.417215 
1 1 1  -13    9    1 o   17.112   3.9485   2.9826   1.3651   3.3543   2.9561   2.8819   1.5390   17.992   6.4502   16.231   4.5559 1.761072 7.896918 
1 1 1  -13    9    2 o   56.891   2.0551   31.753   1.9815   35.493   4.1867   30.674   2.2493   58.675   3.5677   55.106   2.0409 3.569759 4.110216 
1 1 1  -13    9    3 o   47.734   2.1122   21.656   1.7214   26.488   3.6700   20.293   1.9491   50.674   3.6211   44.794   2.1757 5.880562 4.224470 
1 1 1  -13    9    4 o   88.065   2.8239   79.816   4.9350   74.761   6.5106   86.643   7.5658   84.950   3.8320   91.180   4.1488 -6.229996 5.647776 
1 1 1  -13    9    5 o   88.219   2.2263   82.637   3.5491   72.502   6.3776   87.184   4.2717   83.667   3.8113   92.770   2.3023 -9.102600 4.452677 
1 1 1  -13    9    6 o   33.459   2.7958   0.0000   0.0000  ?   ?    11.410   1.8709  ?   ?    33.459   2.7958      ?      ? 
1 1 1  -13    9    7 o   18.913   3.3165   3.6249   1.1825   4.8427   2.1290   3.0817   1.4219   20.955   5.1170   16.871   4.2205 4.084185 6.633026 
1 1 1  -13    9    8 o   30.097   2.4946   10.131   1.2401   7.8288   2.4511   10.923   1.4377   27.330   4.4842   32.863   2.1875 -5.532169 4.989271 
1 1 1  -13    9    9 o   31.225   2.3987   10.574   1.2284   9.1285   2.5334   11.019   1.4045   29.464   4.2991   32.987   2.1290 -3.522240 4.797349 
1 1 1  -13    9   10 o   43.081   1.7727   19.694   1.3500   17.279   2.5154   20.671   1.5999   40.931   3.0728   45.231   1.7686 -4.300259 3.545425 
1 1 1  -13    9   11 o   38.033   1.9273   16.063   1.2572   12.375   2.3524   17.538   1.4875   34.435   3.4157   41.631   1.7865 -7.196663 3.854670 
1 1 1  -13    9   12 o   43.962   1.7875   20.246   1.3748   19.374   2.6606   20.564   1.6058   42.950   3.0973   44.974   1.7852 -2.023705 3.574947 
1 1 1  -13    9   13 o   19.687   2.8614   4.2969   0.9810   4.3384   1.9250   4.2824   1.1401   19.141   4.9812   20.233   2.8174 -1.092197 5.722779 
1 1 1  -13    9   14 o   36.729   1.9138   0.0000   0.0000  ?   ?    13.845   1.4059  ?   ?    36.729   1.9138      ?      ? 
1 1 1  -13    9   15 o   25.677   1.7830   6.8210   0.8181   7.3399   1.5735   6.6288   0.9578   26.020   3.0236   25.333   1.8903 0.6866169 3.565905 
1 1 1  -13    9   16 o   11.299   2.7844   1.3889   0.6990   1.5268   1.4339   1.3460   0.8006   11.746   4.4465   10.852   3.3527 0.8946276 5.568867 
1 1 1  -13   10    1 o   16.912   3.8012   2.9489   1.3608   3.8340   2.4514   2.5547   1.6361   18.472   5.8932   15.352   4.8028 3.119869 7.602407 
1 1 1  -13   10    2 f   46.706   2.0460   23.269   1.7243   20.058   3.0895   24.722   2.0781   44.006   3.5102   49.406   2.1031 -5.399300 4.092058 
1 1 1  -13   10    3 o   70.213   1.9844   52.058   2.5519   45.519   4.4807   55.197   3.1046   66.535   3.3672   73.890   2.1008 -7.354958 3.968771 
1 1 1  -13   10    4 o   65.940   1.9490   45.320   2.2994   41.836   4.2672   46.746   2.7295   63.835   3.3423   68.045   2.0057 -4.209606 3.897946 
1 1 1  -13   10    5 o   68.626   2.6653   47.085   3.5933   40.165   4.5890   58.051   5.7773   62.378   3.6784   74.874   3.8580 -12.49631 5.330515 
1 1 1  -13   10    6 o   80.585   2.1092   68.700   3.0570   60.588   5.5483   72.236   3.6632   76.651   3.6192   84.520   2.1671 -7.868744 4.218367 
1 1 1  -13   10    7 o   31.791   2.8943   0.0000   0.0000  ?   ?    10.313   1.8402  ?   ?    31.791   2.8943      ?      ? 
1 1 1  -13   10    8 o   35.659   2.4625   0.0000   0.0000  ?   ?    12.929   1.7562  ?   ?    35.659   2.4625      ?      ? 
1 1 1  -13   10    9 o   18.771   3.5960   3.9318   1.3441   3.9144   2.2784   3.9411   1.6647   18.643   5.6352   18.899   4.4689 -0.2561417 7.192054 
1 1 1  -13   10   10 o   40.745   1.8323   17.145   1.3238   16.666   2.5247   17.327   1.5547   40.124   3.1462   41.367   1.8792 -1.242771 3.664657 
1 1 1  -13   10   11 o   53.559   1.7245   29.289   1.5853   29.685   3.2089   29.161   1.8233   53.451   3.0017   53.667   1.6987 -0.2159653 3.449059 
1 1 1  -13   10   12 o   11.375   3.2799   0.7798   1.0346   1.2480   2.1144   0.6324   1.1863   12.903   5.2357   9.8470   3.9521 3.056368 6.559803 
1 1 1  -13   10   13 f   34.101   1.8345   12.113   1.0876   12.266   2.1518   12.061   1.2605   33.869   3.1768   34.333   1.8356 -0.4649544 3.668986 
1 1 1  -13   10   14 o   10.136   3.6643   0.0000   0.0000  ?   ?    1.0543   0.9558  ?   ?    10.136   3.6643      ?      ? 
1 1 1  -13   10   15 o   33.442   1.7733   11.938   1.1187   11.861   1.9185   11.977   1.3770   33.004   2.9065   33.880   2.0322 -0.8759308 3.546539 
1 1 1  -13   10   16 o   22.781   1.9858   5.5882   0.7446   5.6411   1.5781   5.5731   0.8446   22.350   3.5305   23.212   1.8192 -0.8623600 3.971688 
1 1 1  -13   11    1 o   43.245   2.2280   19.347   1.6559   19.390   3.3296   19.334   1.9086   42.892   3.8813   43.598   2.1889 -0.7052078 4.455998 
1 1 1  -13   11    2 o   75.145   2.1270   57.445   2.7130   59.536   5.6071   56.806   3.1000   75.451   3.7157   74.839   2.0711 0.6118088 4.253930 
1 1 1  -13   11    3 o   53.507   2.6082   29.666   2.7787   28.277   3.7257   31.408   4.1713   52.169   3.5707   54.845   3.8028 -2.675137 5.216461 
1 1 1  -13   11    4 o   48.714   2.1136   24.875   1.7310   23.261   3.5338   25.385   1.9856   47.318   3.7341   50.110   1.9812 -2.792068 4.227164 
1 1 1  -13   11    5 o   68.544   2.1364   48.036   2.7288   48.396   4.8304   47.867   3.3071   68.434   3.5292   68.654   2.4085 -0.2202530 4.272719 
1 1 1  -13   11    6 o   43.692   2.1441   17.073   1.4608   23.855   3.6235   15.756   1.5963   47.910   3.7816   39.473   2.0220 8.436592 4.288266 
1 1 1  -13   11    7 o   44.841   2.1187   21.003   1.6142   19.937   3.2584   21.350   1.8583   43.756   3.7234   45.926   2.0231 -2.170177 4.237496 
1 1 1  -13   11    8 o   21.006   3.0270   5.3352   1.2295   2.5671   1.9433   7.1829   1.5877   15.597   5.2555   26.415   3.0053 -10.81864 6.054064 
1 1 1  -13   11    9 f   24.934   3.0967   0.0000   0.0000  ?   ?    6.4261   1.5443  ?   ?    24.934   3.0967      ?      ? 
1 1 1  -13   11   10 o   18.815   2.9502   4.4425   1.0412   2.3248   1.9386   5.3010   1.2344   14.934   5.2364   22.696   2.7194 -7.762440 5.900432 
1 1 1  -13   11   11 o   20.281   3.1036   5.2533   1.0784   3.3079   2.2385   5.8412   1.2306   16.814   5.6405   23.747   2.5909 -6.933147 6.207135 
1 1 1  -13   11   12 o   47.218   1.7734   22.978   1.4405   23.301   2.9013   22.873   1.6594   47.020   3.0852   47.416   1.7498 -0.3959923 3.546857 
1 1 1  -13   11   13 o   18.169   2.9126   3.7272   0.9422   3.6947   1.8681   3.7383   1.0911   17.510   5.0536   18.829   2.8974 -1.319820 5.825253 
1 1 1  -13   11   14 o   18.607   2.7090   0.0000   0.0000  ?   ?    3.6843   1.0081  ?   ?    18.607   2.7090      ?      ? 
1 1 1  -13   11   15 o   9.6030   3.0546  -0.0436   1.2271   0.1218   1.6020  -0.2783   1.9089   9.5126   4.2182   9.6934   4.4193 -0.1808701 6.109298 
1 1 1  -13   11   16 o   12.329   2.8472   1.7895   0.7351   1.7796   1.5587   1.7923   0.8336   12.270   4.6384   12.388   3.3032 -0.1182594 5.694396 
1 1 1  -13   12    1 f   14.794   3.6435   2.3121   1.4232   0.2258   2.5470   3.2591   1.7160   12.591   5.4620   16.997   4.8237 -4.406053 7.287074 
1 1 1  -13   12    2 o   38.809   2.5234   16.340   1.6462   14.584   3.3017   16.921   1.8991   36.880   4.4763   40.738   2.3309 -3.857559 5.046805 
1 1 1  -13   12    3 o   33.528   2.8331   11.611   1.8409   12.863   3.0591   10.900   2.3050   34.734   4.4036   32.322   3.5657 2.412952 5.666216 
1 1 1  -13   12    4 o   23.262   3.3041   6.3588   1.3169   4.9170   2.5628   6.8761   1.5350   20.675   5.9036   25.850   2.9691 -5.174891 6.608229 
1 1 1  -13   12    5 o   42.581   2.3109   18.086   1.6065   19.965   3.5555   17.604   1.8008   43.520   4.0849   41.642   2.1622 1.877865 4.621864 
1 1 1  -13   12    6 o   34.978   3.2092   13.382   2.1782   15.398   2.9242   10.871   3.2646   38.337   3.8138   31.619   5.1623 6.717932 6.418323 
1 1 1  -13   12    7 o   14.282   3.7308   1.8534   1.2576   1.9337   2.6148   1.8293   1.4344   15.195   5.9405   13.369   4.5151 1.825990 7.461675 
1 1 1  -13   12    8 o   77.301   2.0703   61.368   2.7445   61.950   5.5514   61.179   3.1573   76.953   3.6070   77.650   2.0331 -0.6973495 4.140504 
1 1 1  -13   12    9 o   34.844   2.6867   15.493   1.4078   8.1259   2.5919   18.575   1.6766   26.907   5.0034   42.782   1.9595 -15.87551 5.373456 
1 1 1  -13   12   11 o   33.604   2.2571   0.0000   0.0000  ?   ?    11.605   1.5169  ?   ?    33.604   2.2571      ?      ? 
1 1 1  -13   12   13 o   15.931   2.7710   3.5465   0.9404   0.9865   1.8978   4.3797   1.0827   11.581   4.8568   20.282   2.6692 -8.701031 5.541902 
1 1 1  -13   12   14 o   26.997   1.9005   0.0000   0.0000  ?   ?    7.5451   1.0261  ?   ?    26.997   1.9005      ?      ? 
1 1 1  -13   12   15 o   7.9416   2.5740  -0.6625   0.7454   0.6409   1.6088  -1.0187   0.8411   10.344   4.4102   5.5394   2.6555 4.804381 5.147929 
1 1 1  -13   13    1 o   30.619   2.7666   9.5480   1.5098   11.483   2.9842   8.8822   1.7503   32.117   4.6459   29.121   3.0052 2.995947 5.533113 
1 1 1  -13   13    2 o   34.018   2.5087   11.818   1.5023   12.981   2.9743   11.420   1.7407   34.716   4.2838   33.319   2.6122 1.396698 5.017419 
1 1 1  -13   13    3 o   11.300   3.5218  -0.5787   1.3138   1.3074   2.7500  -1.1364   1.4955   14.407   5.9288   8.1929   3.8031 6.214389 7.043689 
1 1 1  -13   13    4 o   13.064   3.4416   1.5507   1.2830  -2.4947   3.0396   2.4276   1.4152   11.222   5.2696   14.905   4.4284 -3.683558 6.883292 
1 1 1  -13   13    5 o   33.523   2.6467   11.680   1.5071   12.019   3.0944   11.575   1.7256   33.416   4.6301   33.630   2.5656 -0.2139664 5.293412 
1 1 1  -13   13    6 o   16.566   3.9374   2.6803   1.3511   3.7288   2.8438   2.3746   1.5355   18.327   6.3501   14.805   4.6570 3.522251 7.874752 
1 1 1  -13   13    7 o   21.318   4.5846   5.5355   2.1935   6.6035   2.8054   3.8556   3.5183   23.768   5.9175   18.868   7.0040 4.899752 9.169108 
1 1 1  -13   13    8 o   64.346   1.9150   43.206   2.1358   41.403   4.1960   43.837   2.4812   62.952   3.3327   65.740   1.8872 -2.787231 3.829922 
1 1 1  -13   13    9 f   64.285   1.8781   43.404   2.1281   41.372   4.0660   44.171   2.4975   62.697   3.2426   65.873   1.8957 -3.176048 3.756119 
1 1 1  -13   13   10 o   31.678   2.2778   10.466   1.1996   10.846   2.5390   10.357   1.3611   31.569   4.0212   31.787   2.1410 -0.2173862 4.555672 
1 1 1  -13   13   11 o   55.923   1.7587   34.041   1.7513   28.806   3.1780   36.324   2.0987   52.158   3.0465   59.687   1.7580 -7.529049 3.517338 
1 1 1  -13   13   12 o   47.625   1.8291   24.818   1.6506   18.761   2.5572   29.142   2.1610   42.009   3.0437   53.242   2.0294 -11.23311 3.658204 
1 1 1  -13   13   13 o   43.922   1.9552   0.0000   0.0000  ?   ?    19.937   1.7175  ?   ?    43.922   1.9552      ?      ? 
1 1 1  -13   13   14 o   33.687   1.9944   0.0000   0.0000  ?   ?    11.853   1.3437  ?   ?    33.687   1.9944      ?      ? 
1 1 1  -13   13   15 o   11.785   3.8291   0.0000   0.0000  ?   ?    1.6210   1.0316  ?   ?    11.785   3.8291      ?      ? 
1 1 1  -13   14    1 o   15.012   3.8753   2.2360   1.5657   3.5642   2.3061   1.1002   2.1325   17.310   5.7251   12.715   5.2247 4.595163 7.750699 
1 1 1  -13   14    2 o   31.515   2.5878   10.607   1.6267   11.234   2.4113   10.084   2.2036   32.326   3.7297   30.705   3.5883 1.620275 5.175569 
1 1 1  -13   14    3 o   36.135   2.9492   14.524   1.9841   12.907   3.3636   15.387   2.4571   33.981   4.9493   38.290   3.2086 -4.309834 5.898374 
1 1 1  -13   14    4 o   14.252   3.7795   1.8704   1.4946   2.6517   2.0864   1.0468   2.1421   15.656   5.4378   12.847   5.2505 2.809193 7.558929 
1 1 1  -13   14    5 o   47.629   1.8356   23.313   1.7477   23.478   2.5133   23.159   2.4319   47.774   2.6304   47.483   2.5608 0.2904472 3.671124 
1 1 1  -13   14    6 o   32.007   3.1079   11.453   1.6844   10.524   3.1934   11.812   1.9826   30.257   5.4784   33.757   2.9365 -3.499577 6.215783 
1 1 1  -13   14    7 o   10.514   3.3202  -0.1960   1.1862   0.0525   2.5486  -0.2647   1.3402   12.283   5.3956   8.7453   3.8705 3.537971 6.640325 
1 1 1  -13   14    8 o   17.022   4.3791   3.2754   1.9127   2.9128   2.5062   3.7814   2.9601   16.187   5.9256   17.857   6.4494 -1.670406 8.758224 
1 1 1  -13   14    9 o   35.453   2.2155   12.295   1.3303   15.125   2.8602   11.514   1.5027   37.430   3.8206   33.476   2.2444 3.954182 4.431099 
1 1 1  -13   14   10 o   24.672   2.5933   5.9326   1.1114   8.0021   2.3391   5.3291   1.2630   26.787   4.3660   22.557   2.7997 4.230158 5.186560 
1 1 1  -13   14   11 o   22.001   2.7871   5.2400   1.0186   5.7030   2.0986   5.0973   1.1650   21.913   4.9109   22.089   2.6371 -0.1755543 5.574138 
1 1 1  -13   14   12 o   11.767   3.2722   1.1006   0.9752   2.2602   2.0516   0.7621   1.1085   13.861   5.2976   9.6721   3.8425 4.188914 6.544385 
1 1 1  -13   14   13 f   12.613   3.1838   1.8872   0.9794   1.2158   2.0021   2.0985   1.1229   11.949   4.9985   13.278   3.9446 -1.329508 6.367503 
1 1 1  -13   14   14 o   19.165   2.6804   0.0000   0.0000  ?   ?    3.9577   1.0274  ?   ?    19.165   2.6804      ?      ? 
1 1 1  -13   14   15 o   19.705   2.6131   5.7101   0.8592   2.7119   1.6496   6.8261   1.0064   13.978   4.8371   25.433   1.9786 -11.45432 5.226161 
1 1 1  -13   15    1 o   46.312   2.0692   22.574   1.9039   21.812   2.5343   23.562   2.8847   45.539   2.7825   47.086   3.0632 -1.547192 4.138351 
1 1 1  -13   15    2 o   68.606   1.8814   48.837   2.5797   46.829   3.5713   51.027   3.7303   67.135   2.6598   70.077   2.6616 -2.942314 3.762810 
1 1 1  -13   15    3 o   47.914   2.0419   24.012   1.9552   22.929   2.7628   25.098   2.7672   46.784   2.9528   49.044   2.8212 -2.260296 4.083844 
1 1 1  -13   15    4 o   34.692   2.4285   12.564   1.6673   14.620   2.5967   11.122   2.1748   37.014   3.5077   32.369   3.3594 4.645458 4.856930 
1 1 1  -13   15    5 o   50.688   1.9163   26.359   1.9286   22.664   2.5738   31.090   2.9122   46.656   2.7583   54.720   2.6610 -8.064453 3.832649 
1 1 1  -13   15    6 f   56.536   1.8796   33.145   2.1238   31.681   2.9426   34.737   3.0683   55.230   2.6639   57.842   2.6523 -2.611359 3.759156 
1 1 1  -13   15    7 o   42.518   1.9256   18.912   1.6275   17.271   2.3569   20.407   2.2502   40.635   2.9001   44.402   2.5339 -3.767441 3.851126 
1 1 1  -13   15    8 o   43.141   2.7797   20.128   2.3791   19.761   3.1625   20.606   3.6112   42.891   3.6866   43.390   4.1613 -0.4985924 5.559469 
1 1 1  -13   15    9 o   50.335   1.9441   24.446   1.7485   31.439   3.4998   22.120   2.0185   54.324   3.2212   46.345   2.1776 7.978329 3.888219 
1 1 1  -13   15   10 o   42.784   1.9985   18.984   1.6452   20.247   2.7599   18.288   2.0490   43.605   3.1646   41.963   2.4414 1.642570 3.996921 
1 1 1  -13   15   11 o   42.149   1.7871   18.788   1.3233   18.811   2.5646   18.779   1.5448   41.598   3.0826   42.699   1.8090 -1.101028 3.574211 
1 1 1  -13   15   12 f   23.398   2.8284   6.2474   1.1181   6.4828   2.1995   6.1654   1.2983   22.750   4.9711   24.045   2.6997 -1.295084 5.656870 
1 1 1  -13   15   13 f   27.617   2.3655   8.6961   1.0889   8.2744   2.2113   8.8310   1.2511   26.266   4.2093   28.967   2.1595 -2.700495 4.730928 
1 1 1  -13   15   14 o   10.306   3.7908   0.0000   0.0000  ?   ?    1.1147   1.0267  ?   ?    10.306   3.7908      ?      ? 
1 1 1  -13   16    1 o   16.290   4.4136   3.1258   2.0939   1.3996   3.4967   4.0908   2.6145   14.679   6.3843   17.901   6.0958 -3.222334 8.827134 
1 1 1  -13   16    2 o   19.764   3.8282   4.9161   1.5820   4.0061   2.3354   5.6876   2.1505   17.826   5.7587   21.703   5.0456 -3.876423 7.656388 
1 1 1  -13   16    3 o   18.980   3.6675   4.1863   1.5743   1.8853   2.1410   6.8949   2.3228   13.832   5.3821   24.128   4.9835 -10.29537 7.334997 
1 1 1  -13   16    4 o   27.304   2.9157   8.1892   1.5880   7.5459   2.2418   8.8372   2.2499   26.127   4.2902   28.482   3.9498 -2.355015 5.831490 
1 1 1  -13   16    5 o   14.393   3.6967   1.8877   1.4411   3.5554   2.1877   0.6093   1.9154   17.263   5.5732   11.524   4.8581 5.739196 7.393407 
1 1 1  -13   16    6 o   10.678   3.4382  -0.8420   1.6279  -1.5457   2.2818  -0.1125   2.3233   9.9084   4.6371   11.448   5.0777 -1.539788 6.876450 
1 1 1  -13   16    7 f   17.569   3.4944   3.8107   1.3741   2.0727   2.1282   5.0533   1.7995   14.193   5.4040   20.946   4.4317 -6.752263 6.988799 
1 1 1  -13   16    8 o   23.563   2.9490   6.1400   1.3461   7.6105   2.0794   5.0791   1.7662   26.206   3.9674   20.920   4.3641 5.286257 5.897941 
1 1 1  -13   16    9 o   22.161   3.7647   6.2133   1.5556   6.6011   1.8109   5.1212   3.0390   24.644   3.6741   19.678   6.5722 4.965992 7.529418 
1 1 1  -13   16   10 o   10.489   3.2267   0.3042   1.1910   1.0020   2.0875  -0.0325   1.4502   11.884   5.0438   9.0951   4.0257 2.788774 6.453406 
1 1 1  -13   16   11 o   10.781   3.0717   0.9151   1.0737  -1.2696   2.2038   1.5950   1.2295   9.6143   4.5097   11.947   4.1719 -2.332960 6.143477 
1 1 1  -13   16   12 f   21.916   3.0113   5.7331   1.1014   5.9877   2.2543   5.6532   1.2624   21.001   5.3506   22.831   2.7646 -1.829506 6.022665 
1 1 1  -13   16   13 o   11.393   3.2468   1.0793   0.9822   1.8795   2.0686   0.8464   1.1161   12.993   5.2170   9.7934   3.8666 3.199206 6.493647 
1 1 1  -13   17    1 o   33.278   4.3712   15.518   2.4936   16.555   2.9712   13.046   4.5859   38.165   3.8926   28.392   7.8279 9.773628 8.742370 
1 1 1  -13   17    2 o   32.953   3.7656   13.048   2.3934   16.326   3.7937   10.880   3.0848   36.532   5.1924   29.374   5.4551 7.157677 7.531203 
1 1 1  -13   17    3 o   53.244   2.6525   29.651   2.8246   29.651   2.8246  ?   ?    53.244   2.6525  ?   ?       ?      ? 
1 1 1  -13   17    4 o   37.726   2.3217   15.193   1.7495   16.183   2.5450   14.307   2.4091   38.896   3.2716   36.555   3.2951 2.340145 4.643361 
1 1 1  -13   17    5 o   22.758   3.4220   6.1894   1.5401   4.7092   2.2273   7.5457   2.1320   19.456   5.4871   26.060   4.0907 -6.603262 6.844059 
1 1 1  -13   17    6 f   45.957   2.1861   22.201   1.9780   21.106   2.5565   23.833   3.1223   44.760   2.8558   47.154   3.3107 -2.393570 4.372240 
1 1 1  -13   17    7 o   55.210   1.8017   31.754   1.9880   31.748   2.8644   31.760   2.7613   55.162   2.5964   55.257   2.4986 -0.9534836E-01 3.603353 
1 1 1  -13   17    8 f   15.057   3.7398   2.7136   1.3923   2.8821   2.0898   2.5791   1.8670   15.389   5.4327   14.724   5.1411 0.6651602 7.479663 
1 1 1  -13   17    9 o   18.298   3.4644   4.1991   1.2870   4.6415   1.9404   3.8517   1.7198   19.076   5.0182   17.520   4.7777 1.556158 6.928823 
1 1 1  -13   17   10 o   12.033   3.5788   1.1104   1.4582   1.6322   1.7478  -0.0845   2.6448   12.507   4.8635   11.558   5.2514 0.9481926 7.157610 
1 1 1  -13   17   11 o   14.370   4.0327   2.6570   1.6936   2.5776   2.1234   2.7958   2.8076   14.130   5.3926   14.609   5.9976 -0.4796734 8.065460 
1 1 1  -13   17   12 o   22.754   2.9828   6.6301   1.0690   5.3997   2.2416   6.9923   1.2162   19.827   5.4756   25.681   2.3679 -5.853600 5.965609 
1 1 1  -13   17   13 o   15.598   3.2001   3.2638   1.0205   2.7707   2.0176   3.4333   1.1829   14.203   5.2976   16.993   3.5915 -2.789834 6.400249 
1 1 1  -13   18    1 o   13.271   3.8725   1.7770   1.6590   1.3322   2.2103   2.3509   2.5107   12.410   5.2246   14.133   5.7173 -1.722964 7.744934 
1 1 1  -13   18    2 o   17.642   4.7528   4.6024   2.4454   5.5637   2.9586   2.5294   4.3445   19.604   6.4846   15.679   6.9503 3.925261 9.505580 
1 1 1  -13   18    3 o   17.269   3.9786   4.0079   1.7604   1.7321   2.6413   5.8268   2.3613   13.553   5.7089   20.984   5.5430 -7.431415 7.957156 
1 1 1  -13   18    4 o   18.046   4.8439   4.8541   2.3405   5.3348   4.0537   4.6138   2.8667   18.232   7.3105   17.859   6.3569 0.3737183 9.687788 
1 1 1  -13   18    5 o   12.517   3.5209   1.2575   1.4623  -0.6098   2.1818   2.7803   1.9704   10.158   4.6675   14.876   5.2728 -4.717544 7.041878 
1 1 1  -13   18    6 o   19.106   3.1079   4.1473   1.6280  -0.9732   2.3206   9.1099   2.2846   10.091   4.7048   28.120   4.0622 -18.02897 6.215814 
1 1 1  -13   18    7 o   40.039   2.1133   17.409   1.6592   13.507   2.3074   21.588   2.3875   35.048   3.2918   45.031   2.6509 -9.983837 4.226541 
1 1 1  -13   18    8 o   17.310   3.4247   3.8301   1.4011   1.5126   2.0744   5.7743   1.8999   12.697   5.1743   21.924   4.4878 -9.226496 6.849398 
1 1 1  -13   18    9 o   10.892   3.3320   0.5579   1.3342   0.4221   1.9075   0.6880   1.8667   10.746   4.6946   11.038   4.7298 -0.2918835 6.664085 
1 1 1  -13   18   10 o   10.775   3.2301   0.8239   1.2088   0.6456   1.7753   0.9781   1.6504   10.617   4.5824   10.933   4.5537 -0.3155775 6.460236 
1 1 1  -13   18   11 o   21.229   3.6463   6.2611   1.5254   6.8239   1.8360   5.0067   2.7410   24.317   3.7752   18.142   6.2393 6.174759 7.292546 
1 1 1  -13   18   12 o   8.4168   2.8288  -1.3813   1.1880  -0.4112   2.0816  -1.8500   1.4468   9.8928   4.5512   6.9408   3.3609 2.952019 5.657637 
1 1 1  -13   19    2 o   36.784   3.3562   15.942   2.2175   14.774   2.5983   19.074   4.2548   35.965   3.6123   37.604   5.6574 -1.639233 6.712301 
1 1 1  -13   19    3 o   18.499   4.9074   5.5360   2.4940   6.0341   3.2429   4.8149   3.9020   19.599   6.7821   17.399   7.0947 2.199768 9.814835 
1 1 1  -13   19    4 o   20.348   3.5055   5.2366   1.6668   1.8763   2.3325   8.7436   2.3828   13.432   5.4825   27.263   4.3700 -13.83103 7.011053 
1 1 1  -13   19    5 o   20.400   3.8663   5.4795   1.6140   5.0556   2.2709   5.9122   2.2945   19.487   5.5549   21.313   5.3791 -1.826008 7.732549 
1 1 1  -13   19    6 o   34.347   4.0434   15.648   2.4706   13.857   4.2177   16.583   3.0483   30.671   7.0234   38.022   4.0086 -7.350283 8.086876 
1 1 1  -13   19    7 o   33.531   3.6253   14.190   2.2405   13.523   3.6854   14.581   2.8218   31.481   6.0701   35.581   3.9653 -4.100134 7.250513 
1 1 1  -13   19    8 o   37.179   2.5168   15.448   1.8548   13.063   2.4698   18.532   2.8091   33.822   3.6512   40.536   3.4650 -6.714317 5.033621 
1 1 1  -13   19    9 f   13.627   3.6281   2.2782   1.3645   3.0940   2.0144   1.5864   1.8550   15.065   5.3322   12.190   4.9213 2.874587 7.256156 
1 1 1  -13   19   10 o   10.224   3.1664   0.2024   1.2801  -0.8368   1.8744   1.1108   1.7525   9.0886   4.2338   11.360   4.7094 -2.271026 6.332745 
1 1 1  -13   19   11 o   20.962   3.2675   6.1182   1.4012   3.3110   2.2181   7.9823   1.8075   15.364   5.5794   26.560   3.4026 -11.19664 6.535095 
1 1 1  -13   20    1 o   16.720   3.2729   2.5683   1.5505  -1.4180   2.0764   7.5933   2.3313   9.0453   4.2823   24.395   4.9507 -15.34925 6.545801 
1 1 1  -13   20    2 o   16.070   4.3036   3.5348   1.8514   4.8892   3.0350   2.7320   2.3365   17.672   6.5158   14.468   5.6239 3.203976 8.607197 
1 1 1  -13   20    3 o   31.803   2.7876   11.832   1.7703   11.255   2.4224   12.493   2.5936   31.018   3.9047   32.589   3.9793 -1.570381 5.575124 
1 1 1  -13   20    4 o   16.257   4.4737   4.0837   2.2707   5.5204   2.8889   1.7613   3.6731   18.688   6.4075   13.826   6.2451 4.861638 8.947482 
1 1 1  -13   20    5 f   13.840   3.8933   2.3546   1.6524   3.2279   2.3191   1.4541   2.3550   15.199   5.6776   12.481   5.3290 2.718155 7.786699 
1 1 1  -13   20    6 o   27.956   3.1152   9.3752   1.7257   10.671   2.6718   8.4479   2.2604   29.434   4.5386   26.479   4.2684 2.955391 6.230359 
1 1 1  -13   20    7 o   15.060   3.8122   3.0693   1.5733   1.4777   2.3743   4.3153   2.1008   12.536   5.3517   17.584   5.4306 -5.047642 7.624407 
1 1 1  -13   20    8 o   12.613   3.4925   1.3698   1.4605  -0.8124   2.1389   3.2760   1.9990   9.6797   4.5144   15.545   5.3301 -5.865715 6.984919 
1 1 1  -13   20    9 o   24.210   4.1988   7.1629   1.8006   10.976   3.6700   5.9540   2.0665   26.836   6.8211   21.584   4.8982 5.251585 8.397547 
1 1 1  -13   20   10 o   16.484   4.0224   4.2350   1.9197   0.9308   3.1965   6.0991   2.4009   12.500   5.7043   20.467   5.6727 -7.966802 8.044843 
1 1 1  -13   21    2 f   19.959   4.3078   5.8948   1.9334   8.8376   3.0387   3.8930   2.5061   23.979   6.2668   15.938   5.9123 8.041203 8.615568 
1 1 1  -13   21    3 o   10.581   3.3969  -0.4174   1.6317  -2.0917   2.3575   1.1220   2.2606   9.1333   4.3946   12.029   5.1811 -2.896108 6.793833 
1 1 1  -13   21    4 o   19.306   3.8903   5.1146   1.6452   6.7513   2.3586   3.5636   2.2960   22.585   5.3059   16.027   5.6907 6.557577 7.780543 
1 1 1  -13   21    5 o   11.305   3.8071  -1.5842   2.3664  -2.2682   3.1841  -0.7402   3.5369   10.578   5.0938   12.032   5.6594 -1.454480 7.614172 
1 1 1  -13   21    6 o   8.8860   3.1370  -3.7959   1.7814  -4.6447   3.7566  -3.5496   2.0233   10.295   5.0719   7.4773   3.6930 2.817416 6.273938 
1 1 1  -13   21    7 o   13.830   3.7991   2.3550   1.4910   2.4356   2.3238   2.2986   1.9439   14.014   5.5647   13.645   5.1737 0.3685436 7.598196 
1 1 1  -13   21    8 o   12.292   3.5988   1.4711   1.4626   2.4231   2.1540   0.6566   1.9924   13.682   5.3812   10.902   4.7799 2.779991 7.197551 
1 1 1  -12    0    1 o   98.021   2.9851   0.0000   0.0000  ?   ?    96.675   5.8402  ?   ?    98.021   2.9851 0.000000 0.000000 
1 1 1  -12    0    4 o   50.705   2.5657   0.0000   0.0000  ?   ?    25.959   2.5877  ?   ?    50.705   2.5657 0.000000 0.000000 
1 1 1  -12    0    5 o   75.372   2.5951   0.0000   0.0000  ?   ?    57.129   3.9019  ?   ?    75.372   2.5951 0.000000 0.000000 
1 1 1  -12    0    6 o   58.483   2.5050   0.0000   0.0000  ?   ?    34.457   2.9184  ?   ?    58.483   2.5050 0.000000 0.000000 
1 1 1  -12    0    8 o  124.819   3.5326   0.0000   0.0000  ?   ?   156.865   8.8032  ?   ?   124.819   3.5326 0.000000 0.000000 
1 1 1  -12    0    9 o   83.340   3.4191   0.0000   0.0000  ?   ?    70.150   5.6782  ?   ?    83.340   3.4191 0.000000 0.000000 
1 1 1  -12    0   10 o   72.739   3.7498   0.0000   0.0000  ?   ?    53.750   5.4245  ?   ?    72.739   3.7498 0.000000 0.000000 
1 1 1  -12    0   11 o   26.753   3.2730   0.0000   0.0000  ?   ?    7.5281   1.7079  ?   ?    26.753   3.2730 0.000000 0.000000 
1 1 1  -12    0   12 o   67.943   2.2988   0.0000   0.0000  ?   ?    46.540   3.1159  ?   ?    67.943   2.2988 0.000000 0.000000 
1 1 1  -12    0   13 o   27.452   2.5831   0.0000   0.0000  ?   ?    7.7941   1.3949  ?   ?    27.452   2.5831 0.000000 0.000000 
1 1 1  -12    0   14 o  103.167   2.9513   0.0000   0.0000  ?   ?   108.136   6.0786  ?   ?   103.167   2.9513 0.000000 0.000000 
1 1 1  -12    0   15 o   49.498   1.8906   0.0000   0.0000  ?   ?    24.784   1.8657  ?   ?    49.498   1.8906 0.000000 0.000000 
1 1 1  -12    0   16 o   24.587   2.3565   0.0000   0.0000  ?   ?    6.3009   1.1391  ?   ?    24.587   2.3565 0.000000 0.000000 
1 1 1  -12    0   17 o   25.847   2.0464   0.0000   0.0000  ?   ?    6.9299   1.0448  ?   ?    25.847   2.0464 0.000000 0.000000 
1 1 1  -12    0   18 o   4.6187   3.0959   0.0000   0.0000  ?   ?   -0.1544   0.7717  ?   ?    4.6187   3.0959 0.000000 0.000000 
1 1 1  -12    0   19 o   17.374   2.2671   0.0000   0.0000  ?   ?    3.1793   0.7864  ?   ?    17.374   2.2671 0.000000 0.000000 
1 1 1  -12    1    1 o   83.898   2.7157   0.0000   0.0000  ?   ?    70.789   4.5569  ?   ?    83.898   2.7157      ?      ? 
1 1 1  -12    1    2 o   65.377   1.8115   42.668   2.3538   45.198   3.5710   40.726   3.1299   67.068   2.6622   63.686   2.4573 3.381844 3.622928 
1 1 1  -12    1    3 o   35.512   2.1908   12.844   1.5357   11.375   2.2760   14.071   2.0808   33.605   3.3865   37.420   2.7803 -3.815250 4.381612 
1 1 1  -12    1    4 o   57.851   1.7396   33.601   2.0118   32.343   2.8409   34.865   2.8494   56.761   2.5025   58.940   2.4172 -2.179325 3.479252 
1 1 1  -12    1    5 o  191.152   3.7248  371.654   14.240  371.049   20.121  372.262   20.156  190.996   5.2675  191.308   5.2680 -0.3115997 7.449697 
1 1 1  -12    1    6 o   85.267   1.9036   73.035   3.2462   72.847   4.6000   73.222   4.5816   85.156   2.7009   85.377   2.6831 -0.2213593 3.807125 
1 1 1  -12    1    7 o  137.184   2.7200  190.014   7.4626  190.095   10.577  189.934   10.531  137.210   3.8542  137.157   3.8389 0.5296326E-01 5.439923 
1 1 1  -12    1    8 o   50.018   1.7557   25.078   1.7543   26.190   2.5575   24.091   2.4108   51.061   2.5044   48.976   2.4612 2.085339 3.511366 
1 1 1  -12    1    9 o   30.807   3.7386   9.6050   2.3035   9.6050   2.3035  ?   ?    30.807   3.7386  ?   ?       ?      ? 
1 1 1  -12    1   11 o   17.554   2.9667   3.1939   1.1567   1.1015   1.6345   5.2932   1.6372   12.318   4.7225   22.789   3.5920 -10.47072 5.933336 
1 1 1  -12    1   12 o   23.323   2.4036   5.5267   1.1177   6.1704   1.6411   4.9699   1.5264   24.592   3.3367   22.054   3.4607 2.538212 4.807264 
1 1 1  -12    1   13 o   31.828   1.6397   10.197   1.0402   11.111   1.5506   9.4486   1.4026   33.112   2.3414   30.543   2.2960 2.569614 3.279309 
1 1 1  -12    1   14 o   41.939   1.4874   17.894   1.2431   16.820   1.7991   18.874   1.7195   40.701   2.2101   43.177   1.9912 -2.475292 2.974848 
1 1 1  -12    1   15 o   50.478   1.3588   25.869   1.3716   25.505   1.9453   26.229   1.9342   50.117   1.9408   50.839   1.9023 -0.7219582 2.717583 
1 1 1  -12    1   16 o   28.107   1.4797   8.1001   0.8311   7.7930   1.1811   8.4014   1.1697   27.562   2.1425   28.651   2.0413 -1.089001 2.959300 
1 1 1  -12    1   17 o   28.953   1.3347   8.6655   0.7705   7.8620   1.0835   9.4877   1.0960   27.554   1.9661   30.351   1.8055 -2.796721 2.669326 
1 1 1  -12    1   18 o   7.6298   2.1827   0.1968   0.5704   0.8478   0.7806  -0.5489   0.8355   9.1245   3.3102   6.1350   2.8458 2.989512 4.365347 
1 1 1  -12    1   19 f   21.497   1.6844   4.8127   0.6456   5.4152   1.2560   4.5964   0.7526   22.030   2.8507   20.963   1.7951 1.066956 3.368788 
1 1 1  -12    2    1 o   74.824   1.8603   56.303   2.7821   55.990   4.0026   56.596   3.8696   74.615   2.6822   75.033   2.5786 -0.4185562 3.720657 
1 1 1  -12    2    2 o   48.758   1.9533   23.803   1.8989   25.072   2.8223   22.754   2.5668   49.935   2.8260   47.582   2.6973 2.353123 3.906624 
1 1 1  -12    2    3 o   76.512   1.8595   58.735   2.8436   55.848   3.9522   61.833   4.0944   74.563   2.6503   78.462   2.6092 -3.899178 3.719099 
1 1 1  -12    2    4 o   42.218   1.9421   17.640   1.6274   20.380   2.4892   15.596   2.1507   45.036   2.7636   39.399   2.7294 5.636696 3.884199 
1 1 1  -12    2    5 o  100.544   2.1235  101.661   4.2698  100.012   6.0286  103.321   6.0482   99.722   3.0227  101.366   2.9833 -1.643494 4.246995 
1 1 1  -12    2    6 o   38.714   1.9579   14.874   1.5063   17.255   2.2752   13.016   2.0099   41.440   2.7452   35.989   2.7923 5.450531 3.915802 
1 1 1  -12    2    7 f   64.206   2.3817   0.0000   0.0000  ?   ?    41.380   3.0584  ?   ?    64.206   2.3817      ?      ? 
1 1 1  -12    2    8 o   92.424   1.9903   85.844   3.6763   87.800   5.3238   84.061   5.0828   93.423   2.8493   91.425   2.7798 1.998169 3.980638 
1 1 1  -12    2    9 o  106.043   3.1389  113.435   6.6571  113.435   6.6571  ?   ?   106.043   3.1389  ?   ?       ?      ? 
1 1 1  -12    2   10 o   75.224   2.4464   0.0000   0.0000  ?   ?    56.988   3.6806  ?   ?    75.224   2.4464      ?      ? 
1 1 1  -12    2   11 o   94.604   1.9834   89.854   3.7343   83.741   4.9881   97.648   5.6326   90.997   2.7408   98.211   2.8676 -7.213776 3.966753 
1 1 1  -12    2   12 o   72.023   1.6429   52.392   2.3661   51.011   3.3255   53.808   3.3673   71.057   2.3400   72.990   2.3067 -1.932587 3.285791 
1 1 1  -12    2   13 o   45.917   1.4829   21.270   1.3560   21.713   2.0220   20.908   1.8279   46.330   2.1822   45.503   2.0085 0.8268852 2.965796 
1 1 1  -12    2   14 f   40.264   2.1304   15.264   1.3417   19.083   3.2367   14.471   1.4743   42.716   3.7887   37.812   1.9495 4.903568 4.260841 
1 1 1  -12    2   15 o   43.627   1.3388   19.280   1.1649   19.852   1.7229   18.798   1.5811   44.203   1.9489   43.051   1.8363 1.152142 2.677691 
1 1 1  -12    2   16 o   11.799   2.6917   1.4996   0.7309   1.2257   1.0695   1.7396   1.0013   11.043   3.8876   12.556   3.7238 -1.513027 5.383332 
1 1 1  -12    2   17 o   12.382   2.3892   1.7660   0.6475   0.9867   0.9379   2.4757   0.8950   9.9136   3.6253   14.850   3.1131 -4.936894 4.778494 
1 1 1  -12    2   18 o   13.899   3.2739   2.2360   0.8961   2.2360   0.8961  ?   ?    13.899   3.2739  ?   ?       ?      ? 
1 1 1  -12    3    1 o   39.581   2.2185   15.789   1.7524   14.415   2.4467   17.236   2.5111   37.804   3.2360   41.358   3.0358 -3.554279 4.437080 
1 1 1  -12    3    2 o   71.646   1.8344   51.247   2.6201   46.872   3.5458   56.509   3.8886   68.299   2.5958   74.993   2.5926 -6.694115 3.668772 
1 1 1  -12    3    3 o  108.685   2.2529  118.426   4.8845  112.365   6.6235  125.651   7.2319  105.660   3.1343  111.709   3.2369 -6.048317 4.505766 
1 1 1  -12    3    4 o   49.325   1.9086   24.282   1.8739   26.048   2.8220   22.890   2.5063   50.912   2.7714   47.739   2.6250 3.173450 3.817268 
1 1 1  -12    3    5 o   97.782   2.5103   96.485   4.6849   96.019   7.8969   96.738   5.8197   97.483   4.0504   98.082   2.9667 -0.5989304 5.020698 
1 1 1  -12    3    6 o   74.800   2.0466   57.395   2.9466   51.708   4.7375   60.983   3.7630   71.655   3.3058   77.945   2.4139 -6.290039 4.093297 
1 1 1  -12    3    7 o   43.699   2.0154   19.724   1.6540   17.607   2.7964   20.863   2.0513   41.801   3.3449   45.598   2.2493 -3.796120 4.030830 
1 1 1  -12    3    8 o   58.986   1.8504   33.452   1.8713   37.968   3.9113   32.112   2.1310   61.381   3.1861   56.591   1.8828 4.790382 3.700836 
1 1 1  -12    3    9 o   48.162   2.1328   23.366   2.0530   22.243   2.8534   24.573   2.9561   46.960   3.0381   49.364   2.9942 -2.404518 4.265558 
1 1 1  -12    3   10 o   79.083   1.9513   63.427   2.7126   62.507   5.2760   63.758   3.1626   78.512   3.3600   79.653   1.9852 -1.141396 3.902637 
1 1 1  -12    3   11 o   44.001   2.2285   0.0000   0.0000  ?   ?    19.508   1.9611  ?   ?    44.001   2.2285      ?      ? 
1 1 1  -12    3   12 o   11.323   3.0742   0.4239   1.1821  -2.6918   2.0426   1.9928   1.4494   8.6590   4.1479   13.988   4.5385 -5.328975 6.148368 
1 1 1  -12    3   13 o   27.323   1.9880   7.7317   1.0648   6.8083   1.6123   8.4462   1.4181   25.792   3.1255   28.854   2.4574 -3.061916 3.975902 
1 1 1  -12    3   14 o   24.161   2.5980   0.0000   0.0000  ?   ?    5.9667   1.2554  ?   ?    24.161   2.5980      ?      ? 
1 1 1  -12    3   15 o   9.3209   2.6908   0.4385   0.7952   0.1983   1.2018   0.6256   1.0606   9.0827   3.8395   9.5591   3.7709 -0.4764366 5.381579 
1 1 1  -12    3   16 o   49.888   1.3202   25.136   1.3097   22.103   1.7544   28.955   1.9686   46.515   1.8858   53.261   1.8480 -6.745949 2.640381 
1 1 1  -12    3   17 o   11.977   2.3882   1.6791   0.6163   1.1531   0.9548   2.0548   0.8068   10.422   3.6728   13.532   3.0536 -3.110036 4.776380 
1 1 1  -12    3   18 o   11.157   2.6412   1.4489   0.7192   1.8186   0.9332   0.9082   1.1285   12.411   3.5684   9.9020   3.8949 2.509121 5.282394 
1 1 1  -12    4    1 f   47.662   1.9366   22.875   1.8341   19.583   2.5500   26.403   2.6401   44.090   2.8918   51.234   2.5765 -7.143383 3.873100 
1 1 1  -12    4    2 o  107.511   2.5177  118.442   4.8487  112.667   9.0697  120.753   5.7374  105.416   4.3019  109.607   2.6173 -4.190369 5.035491 
1 1 1  -12    4    3 o   86.261   2.1462   76.046   3.3157   72.223   6.2043   77.574   3.9230   84.595   3.6671   87.926   2.2308 -3.331337 4.292305 
1 1 1  -12    4    4 o   40.900   2.7207   16.809   2.2170   16.010   2.9827   17.796   3.3141   39.829   3.7443   41.970   3.9482 -2.140682 5.441349 
1 1 1  -12    4    5 o   64.555   1.9607   43.369   2.2634   38.494   4.1682   45.407   2.6954   61.814   3.3715   67.297   2.0026 -5.482418 3.921454 
1 1 1  -12    4    6 o   85.447   2.0952   75.517   3.2599   68.294   5.8546   78.762   3.9245   82.292   3.5572   88.603   2.2147 -6.310989 4.190303 
1 1 1  -12    4    7 o  113.470   2.6091  132.586   5.2844  124.178   9.8990  135.937   6.2494  110.647   4.4732  116.293   2.6869 -5.645111 5.218165 
1 1 1  -12    4    8 o  117.426   2.6903  140.915   5.5682  136.463   10.731  142.555   6.5137  115.816   4.6329  119.036   2.7360 -3.220169 5.380516 
1 1 1  -12    4    9 o   27.442   3.1120   7.9202   1.6353   6.4983   2.3777   9.1966   2.2527   24.770   4.9748   30.114   3.7403 -5.344198 6.224033 
1 1 1  -12    4   10 o   40.657   1.7971   15.067   1.2169   19.677   2.7296   13.924   1.3594   44.080   3.0961   37.233   1.8256 6.847515 3.594275 
1 1 1  -12    4   11 o   34.828   2.2957   0.0000   0.0000  ?   ?    12.229   1.5991  ?   ?    34.828   2.2957      ?      ? 
1 1 1  -12    4   12 o   45.126   2.1305   0.0000   0.0000  ?   ?    20.563   1.9228  ?   ?    45.126   2.1305      ?      ? 
1 1 1  -12    4   13 o   74.487   1.8953   54.657   2.3545   59.722   5.0655   53.261   2.6592   76.284   3.3202   72.691   1.8291 3.593475 3.790675 
1 1 1  -12    4   14 o   36.512   1.6502   0.0000   0.0000  ?   ?    13.453   1.2050  ?   ?    36.512   1.6502      ?      ? 
1 1 1  -12    4   15 o   18.313   2.4491   3.6388   0.8498   3.4626   1.3721   3.7484   1.0824   17.634   3.9840   18.991   2.8497 -1.356953 4.898258 
1 1 1  -12    4   16 o   12.907   2.5318   1.6711   0.7016   2.8786   1.1312   0.9163   0.8944   16.017   3.6164   9.7961   3.5443 6.221405 5.063673 
1 1 1  -12    4   17 o   17.245   2.1132   3.3736   0.6585   2.8884   1.1221   3.6286   0.8133   15.832   3.6209   18.658   2.1796 -2.825133 4.226318 
1 1 1  -12    4   18 o   6.0769   2.0600  -1.2122   0.7245  -0.8448   0.9344  -1.7663   1.1474   6.1420   2.8947   6.0117   2.9317 0.1302867 4.120004 
1 1 1  -12    5    1 o  135.016   3.0618  190.479   7.4572  173.906   13.612  197.586   8.9138  130.155   5.2293  139.877   3.1863 -9.721771 6.123532 
1 1 1  -12    5    2 o  124.977   2.8869  160.265   6.3915  153.947   12.192  162.660   7.5056  122.861   4.9617  127.092   2.9528 -4.230713 5.773841 
1 1 1  -12    5    3 o   56.118   1.9540   33.038   1.9367   28.682   3.6143   34.792   2.2938   53.333   3.3884   58.904   1.9471 -5.570484 3.907995 
1 1 1  -12    5    4 o   89.550   2.7106   80.636   4.8390   76.587   6.5323   85.560   7.2038   87.090   3.7503   92.011   3.9146 -4.921097 5.421197 
1 1 1  -12    5    5 o   71.747   2.0346   0.0000   0.0000  ?   ?    51.623   2.9195  ?   ?    71.747   2.0346      ?      ? 
1 1 1  -12    5    6 o   85.994   2.2330   75.999   3.7457   66.066   5.7401   83.365   4.9433   80.921   3.5467   91.067   2.7141 -10.14626 4.466054 
1 1 1  -12    5    7 o   37.837   2.1745   15.096   1.4364   13.003   2.7221   15.903   1.6910   35.863   3.7952   39.811   2.1238 -3.947838 4.349039 
1 1 1  -12    5    8 o  102.149   2.3974  106.392   4.3217  103.260   8.3209  107.548   5.0573  100.864   4.1248  103.434   2.4447 -2.569557 4.794829 
1 1 1  -12    5    9 o   48.292   1.8688   23.399   1.6336   23.743   3.0551   23.261   1.9331   48.461   3.1521   48.122   2.0085 0.3383904 3.737669 
1 1 1  -12    5   10 o   69.355   1.9890   47.144   2.5610   52.667   4.6818   44.786   3.0593   72.035   3.2497   66.674   2.2942 5.360863 3.977935 
1 1 1  -12    5   11 o   42.218   1.8245   17.904   1.2944   18.220   2.7113   17.810   1.4732   42.337   3.2021   42.099   1.7497 0.2379417 3.648930 
1 1 1  -12    5   12 f   71.432   2.2555   0.0000   0.0000  ?   ?    51.635   3.2222  ?   ?    71.432   2.2555      ?      ? 
1 1 1  -12    5   13 o   97.390   2.8144   0.0000   0.0000  ?   ?    96.691   5.4819  ?   ?    97.390   2.8144      ?      ? 
1 1 1  -12    5   14 o   43.093   1.5616   19.284   1.1776   18.037   2.2713   19.743   1.3771   41.940   2.7078   44.247   1.5562 -2.307167 3.123116 
1 1 1  -12    5   15 o   51.798   1.4702   28.419   1.3812   24.978   2.4687   29.987   1.6665   49.170   2.5104   54.426   1.5310 -5.255630 2.940380 
1 1 1  -12    5   16 o   36.877   1.4463   14.420   1.0138   12.405   1.6459   15.651   1.2869   34.555   2.3816   39.200   1.6415 -4.645866 2.892503 
1 1 1  -12    5   17 o   25.057   1.5744   6.9093   0.7233   5.5004   1.2231   7.6671   0.8970   22.745   2.6888   27.370   1.6387 -4.625177 3.148767 
1 1 1  -12    5   18 o   8.4344   2.3512   0.5392   0.5636   0.7778   0.9458   0.4079   0.7017   9.2548   3.5821   7.6140   3.0463 1.640740 4.702301 
1 1 1  -12    6    1 o   27.543   3.3393   8.5408   1.4458   6.8232   3.0322   9.0462   1.6448   25.132   6.0882   29.954   2.7456 -4.822285 6.678657 
1 1 1  -12    6    2 o   67.611   2.0535   46.958   2.4478   44.126   4.6818   48.023   2.8716   66.057   3.5438   69.165   2.0759 -3.107971 4.107038 
1 1 1  -12    6    3 o   57.898   2.0045   33.941   2.0027   33.327   4.0042   34.146   2.3127   57.453   3.4847   58.343   1.9820 -0.8901138 4.008924 
1 1 1  -12    6    4 o   80.238   2.0815   65.418   2.9499   63.466   5.6751   66.140   3.4530   79.286   3.5789   81.189   2.1265 -1.902985 4.162990 
1 1 1  -12    6    5 o   37.218   2.3261   0.0000   0.0000  ?   ?    13.907   1.7314  ?   ?    37.218   2.3261      ?      ? 
1 1 1  -12    6    6 o   31.239   2.7736   11.358   1.4064   7.2873   2.5560   13.125   1.6843   26.325   5.0344   36.153   2.3293 -9.828159 5.547143 
1 1 1  -12    6    7 o  111.062   2.5445  127.910   5.1091  116.938   9.3080  132.641   6.1121  107.295   4.3376  114.829   2.6614 -7.534485 5.088969 
1 1 1  -12    6    8 o   89.823   2.1455   83.800   3.4796   75.720   6.3342   87.292   4.1642   86.446   3.6637   93.200   2.2340 -6.754776 4.291097 
1 1 1  -12    6    9 o   91.284   2.2102   83.318   3.4442   86.303   7.0831   82.394   3.9415   92.061   3.8469   90.506   2.1775 1.554962 4.420450 
1 1 1  -12    6   10 o   48.193   1.8674   21.314   1.5791   28.103   3.2801   19.266   1.8016   52.631   3.1161   43.754   2.0588 8.877110 3.734777 
1 1 1  -12    6   11 o   21.182   3.0837   5.1804   1.0715   3.8433   2.2626   5.5670   1.2166   18.906   5.5957   23.457   2.5933 -4.550573 6.167454 
1 1 1  -12    6   12 o   24.753   2.8250   7.7905   1.0709   4.2517   2.1023   9.0303   1.2444   19.615   5.2527   29.892   2.0815 -10.27705 5.650039 
1 1 1  -12    6   13 o   41.136   1.9816   0.0000   0.0000  ?   ?    17.102   1.6303  ?   ?    41.136   1.9816      ?      ? 
1 1 1  -12    6   14 o   35.697   1.8755   0.0000   0.0000  ?   ?    12.905   1.3390  ?   ?    35.697   1.8755      ?      ? 
1 1 1  -12    6   15 f   27.252   1.7639   7.8763   0.8407   7.2471   1.6100   8.1123   0.9858   26.255   3.0661   28.248   1.7449 -1.993034 3.527843 
1 1 1  -12    6   16 o   21.799   2.1177   5.0705   0.7233   5.0965   1.5710   5.0635   0.8148   21.338   3.8195   22.260   1.8302 -0.9228039 4.235330 
1 1 1  -12    6   17 o   14.725   2.4498   2.6634   0.6179   1.9427   1.3829   2.8431   0.6906   12.910   4.4325   16.539   2.0879 -3.629439 4.899652 
1 1 1  -12    6   18 o   8.5567   2.3021  -0.1298   0.5197   1.8037   1.1304  -0.6480   0.5852   12.342   4.0083   4.7712   2.2657 7.570873 4.604278 
1 1 1  -12    7    1 o   95.910   2.3822   95.021   4.0183   89.552   7.7113   97.059   4.7081   93.651   4.1170   98.169   2.3980 -4.517677 4.764456 
1 1 1  -12    7    2 o   84.190   2.2096   73.468   3.2559   67.644   6.2600   75.628   3.8120   81.631   3.8343   86.749   2.1972 -5.117928 4.419210 
1 1 1  -12    7    3 o   57.704   2.0020   33.149   1.9382   34.255   4.0877   32.828   2.2014   58.207   3.5113   57.201   1.9243 1.006622 4.004035 
1 1 1  -12    7    4 o   76.344   2.0694   57.429   2.7145   61.207   5.5730   56.254   3.1081   77.819   3.5807   74.868   2.0757 2.951103 4.138870 
1 1 1  -12    7    5 o   18.233   3.4775   3.9141   1.3820   0.5168   2.8462   4.9621   1.5808   14.307   5.9708   22.160   3.5669 -7.852846 6.955091 
1 1 1  -12    7    6 o   46.623   1.9983   22.072   1.6481   21.484   3.1656   22.291   1.9303   46.118   3.4320   47.128   2.0479 -1.009682 3.996603 
1 1 1  -12    7    7 o  100.654   2.3632  104.472   4.2723   97.567   7.9155  107.310   5.0750   98.015   4.0379  103.293   2.4566 -5.278397 4.726479 
1 1 1  -12    7    8 o   73.619   1.9326   55.218   2.5153   53.440   4.8273   55.880   2.9469   72.650   3.3223   74.588   1.9755 -1.938446 3.865234 
1 1 1  -12    7    9 o   69.299   1.9096   46.844   2.2116   51.584   4.7592   45.538   2.4976   71.276   3.3386   67.323   1.8550 3.953201 3.819295 
1 1 1  -12    7   10 f   13.756   3.8603   0.8690   1.6590   2.2292   2.3517  -0.4784   2.3406   15.794   5.7442   11.717   5.1588 4.076568 7.720658 
1 1 1  -12    7   11 o  113.022   2.6374  131.640   5.1648  130.553   10.249  132.010   5.9796  111.931   4.5781  114.113   2.6200 -2.181366 5.274815 
1 1 1  -12    7   12 o   77.613   1.9402   61.085   2.5795   61.826   5.2419   60.848   2.9632   77.563   3.3791   77.663   1.9077 -0.1001129 3.880445 
1 1 1  -12    7   13 o   32.376   2.4316   10.719   1.5623   9.7350   2.0584   12.056   2.3994   30.674   3.3553   34.078   3.5205 -3.403557 4.863283 
1 1 1  -12    7   14 o   9.2990   2.3680  -0.1019   0.8007  -2.9805   1.2758   1.7686   1.0284   5.7821   2.8718   12.816   3.7661 -7.033852 4.736085 
1 1 1  -12    7   15 o   39.540   1.6826   0.0000   0.0000  ?   ?    15.875   1.3306  ?   ?    39.540   1.6826      ?      ? 
1 1 1  -12    7   16 o   55.604   1.6160   32.819   1.6970   29.251   2.8230   34.838   2.1234   52.830   2.6718   58.377   1.8187 -5.547142 3.232055 
1 1 1  -12    7   17 o   19.351   2.1749   4.6450   0.6382   3.2491   1.3179   5.0726   0.7295   16.471   4.0285   22.231   1.6407 -5.759365 4.349778 
1 1 1  -12    7   18 o   12.943   2.4332   1.6821   0.5458   2.5120   1.2139   1.4718   0.6110   14.393   4.0482   11.493   2.7008 2.900390 4.866426 
1 1 1  -12    8    1 o   10.607   3.4132  -0.8258   1.3772  -1.4773   2.8218  -0.6221   1.5780   11.937   5.4236   9.2774   4.1455 2.659363 6.826444 
1 1 1  -12    8    2 o   74.816   2.0137   56.859   2.6472   55.792   5.1460   57.244   3.0870   74.161   3.4695   75.470   2.0451 -1.309532 4.027392 
1 1 1  -12    8    3 o   70.610   2.0089   50.389   2.4341   50.067   4.9201   50.493   2.8008   70.308   3.4990   70.913   1.9748 -0.6054688 4.017817 
1 1 1  -12    8    4 o   80.160   2.1164   65.452   2.9373   63.528   5.8237   66.109   3.4017   79.185   3.6772   81.134   2.0963 -1.948677 4.232820 
1 1 1  -12    8    5 o   66.206   1.9593   45.178   2.3031   41.898   4.3415   46.463   2.7169   64.379   3.3718   68.034   1.9968 -3.654930 3.918682 
1 1 1  -12    8    6 o   23.798   3.2800   5.7627   1.3172   6.1641   2.7157   5.6392   1.5062   23.969   5.7335   23.626   3.1876 0.3425674 6.560037 
1 1 1  -12    8    7 o   74.601   1.9545   57.514   2.6072   52.976   4.8489   59.360   3.0922   72.331   3.3519   76.871   2.0113 -4.540482 3.909042 
1 1 1  -12    8    8 f   35.889   2.1739   12.389   1.3580   14.383   2.7856   11.767   1.5553   37.589   3.7053   34.188   2.2746 3.400734 4.347745 
1 1 1  -12    8    9 o   35.984   2.1438   13.132   1.3102   13.114   2.6887   13.138   1.5004   35.837   3.7513   36.130   2.0763 -0.2924576 4.287579 
1 1 1  -12    8   10 o   75.136   2.0324   57.562   2.8785   56.225   4.9510   58.244   3.5378   74.298   3.3319   75.975   2.3283 -1.676659 4.064774 
1 1 1  -12    8   11 o   28.836   2.0832   8.2505   1.0113   8.9274   2.1410   8.0561   1.1474   29.426   3.6380   28.247   2.0309 1.178846 4.166484 
1 1 1  -12    8   12 o   41.163   1.7994   17.709   1.2373   16.273   2.5424   18.155   1.4163   39.858   3.1892   42.467   1.6675 -2.608784 3.598870 
1 1 1  -12    8   13 o   17.778   2.9525   3.2769   0.9032   3.6112   1.9433   3.1848   1.0200   17.954   5.1453   17.602   2.8974 0.3520203 5.905026 
1 1 1  -12    8   14 o   8.9646   2.5910   0.2942   0.7893  -1.8588   1.6317   0.9519   0.9018   7.8824   3.7593   10.047   3.5666 -2.164401 5.181992 
1 1 1  -12    8   15 o   28.672   1.9617   9.8663   0.8987   6.2290   1.7304   11.210   1.0517   24.097   3.5905   33.247   1.5816 -9.150387 3.923384 
1 1 1  -12    8   16 o   19.873   2.1328   0.0000   0.0000  ?   ?    4.1056   0.8477  ?   ?    19.873   2.1328      ?      ? 
1 1 1  -12    8   17 o   14.822   2.2849   3.0600   0.6205   1.2480   1.2563   3.6447   0.7137   10.918   4.1535   18.725   1.9056 -7.807020 4.569820 
1 1 1  -12    8   18 f   7.2219   2.3102  -0.4599   0.6479   0.4029   1.2047  -0.8111   0.7685   8.9932   3.8248   5.4506   2.5922 3.542608 4.620404 
1 1 1  -12    9    1 o   48.608   2.1103   0.0000   0.0000  ?   ?    23.788   2.0516  ?   ?    48.608   2.1103      ?      ? 
1 1 1  -12    9    2 o   32.133   2.8929   10.843   1.5255   10.063   3.2151   11.070   1.7330   31.152   5.1604   33.114   2.6167 -1.962605 5.785894 
1 1 1  -12    9    3 o   21.153   3.7879   4.4697   1.4218   5.4647   2.9375   4.1653   1.6249   22.482   6.2890   19.823   4.2238 2.658697 7.575707 
1 1 1  -12    9    4 o  116.589   2.7287  138.811   5.5298  137.175   10.933  139.374   6.4102  115.629   4.7274  117.550   2.7266 -1.920601 5.457362 
1 1 1  -12    9    5 o  137.487   3.1661  194.902   7.6053  190.089   14.853  196.613   8.8540  135.559   5.4785  139.415   3.1754 -3.855591 6.332230 
1 1 1  -12    9    6 o   55.641   1.9777   31.470   1.8672   30.826   3.8216   31.672   2.1401   55.126   3.4662   56.156   1.9055 -1.029942 3.955453 
1 1 1  -12    9    7 o   89.904   2.2346   80.694   3.4049   84.168   7.0862   79.651   3.8824   90.838   3.9004   88.969   2.1819 1.868851 4.469245 
1 1 1  -12    9    8 o   48.109   1.9445   25.129   1.6102   19.882   3.0359   27.183   1.8994   44.207   3.4337   52.010   1.8259 -7.802994 3.889021 
1 1 1  -12    9    9 o   22.178   3.0821   5.6283   1.1417   4.2424   2.2855   6.0891   1.3179   19.818   5.5484   24.537   2.6855 -4.719017 6.164174 
1 1 1  -12    9   10 o   19.203   3.1464   3.9950   1.0828   3.5988   2.1537   4.1291   1.2527   18.277   5.4696   20.129   3.1117 -1.852137 6.292787 
1 1 1  -12    9   11 o   30.605   2.6872   9.4400   1.6223   7.8134   2.1110   11.787   2.5356   27.459   3.8440   33.752   3.7562 -6.293213 5.374459 
1 1 1  -12    9   12 o   47.305   1.7039   23.262   1.3780   21.679   2.7497   23.793   1.5924   46.008   2.9883   48.601   1.6382 -2.593155 3.407841 
1 1 1  -12    9   13 o   64.108   1.7277   42.963   1.9633   39.732   3.6978   44.231   2.3168   62.067   2.9789   66.149   1.7512 -4.081200 3.455489 
1 1 1  -12    9   14 o   11.081   2.7152   1.2630   0.8006  -0.4700   1.6094   1.8327   0.9228   9.2558   4.1598   12.907   3.4908 -3.650963 5.430433 
1 1 1  -12    9   15 o   34.837   1.6797   13.047   0.9690   11.740   1.9928   13.452   1.1089   33.279   2.9941   36.394   1.5235 -3.115479 3.359404 
1 1 1  -12    9   16 o   12.874   2.8408   1.7419   0.6758   2.2496   1.6103   1.6333   0.7445   13.700   4.7755   12.048   3.0782 1.652299 5.681604 
1 1 1  -12    9   17 o   6.8885   2.9679   0.0000   0.0000  ?   ?    0.0712   0.7422  ?   ?    6.8885   2.9679      ?      ? 
1 1 1  -12   10    1 o   35.675   3.6344   13.000   2.5931   13.000   2.5931  ?   ?    35.675   3.6344  ?   ?       ?      ? 
1 1 1  -12   10    2 o   51.991   2.3452   0.0000   0.0000  ?   ?    27.257   2.4386  ?   ?    51.991   2.3452      ?      ? 
1 1 1  -12   10    3 o   57.696   2.0869   35.023   2.0551   31.130   4.0599   36.365   2.3830   55.258   3.6735   60.133   1.9814 -4.874710 4.173822 
1 1 1  -12   10    4 o   62.910   2.0001   41.358   2.1965   37.195   4.2115   42.914   2.5744   60.485   3.4814   65.334   1.9702 -4.849388 4.000242 
1 1 1  -12   10    5 o   83.804   2.2105   71.064   3.1486   71.357   6.4642   70.972   3.6052   83.626   3.8649   83.982   2.1464 -0.3555603 4.420963 
1 1 1  -12   10    6 o   38.225   2.3735   14.213   1.4919   15.976   3.2955   13.759   1.6732   39.490   4.1727   36.960   2.2635 2.529930 4.747077 
1 1 1  -12   10    7 f   68.456   1.9558   46.897   2.2873   48.366   4.6942   46.440   2.6192   68.953   3.4039   67.959   1.9270 0.9942093 3.911525 
1 1 1  -12   10    8 o   22.926   3.2066   5.9547   1.1783   4.7468   2.5294   6.2895   1.3315   20.911   5.8312   24.941   2.6694 -4.029823 6.413188 
1 1 1  -12   10    9 o   52.795   1.7747   28.989   1.6623   26.411   3.1192   30.011   1.9646   50.965   3.0601   54.624   1.7983 -3.659607 3.549373 
1 1 1  -12   10   10 o   51.897   1.7255   27.309   1.5684   27.324   3.0768   27.304   1.8230   51.730   2.9739   52.064   1.7507 -0.3338318 3.450953 
1 1 1  -12   10   11 o   46.855   1.7822   20.941   1.5083   25.476   2.9431   19.325   1.7565   49.960   2.9454   43.751   2.0074 6.209377 3.564465 
1 1 1  -12   10   12 o   47.539   1.7748   22.383   1.5411   24.724   2.8908   21.453   1.8216   49.048   2.9469   46.030   1.9787 3.017467 3.549579 
1 1 1  -12   10   13 o   52.600   1.6316   28.065   1.4778   28.564   2.9833   27.902   1.7011   52.641   2.8336   52.559   1.6183 0.8187103E-01 3.263176 
1 1 1  -12   10   14 o   45.077   1.5941   21.671   1.2363   19.266   2.4056   22.534   1.4412   42.983   2.7983   47.170   1.5277 -4.186813 3.188132 
1 1 1  -12   10   15 o   40.842   1.5731   17.555   1.0702   16.567   2.2153   17.856   1.2223   39.715   2.7890   41.969   1.4562 -2.253948 3.146280 
1 1 1  -12   10   16 o   19.858   2.4153   4.6812   0.7307   3.9113   1.5896   4.8875   0.8228   17.950   4.4454   21.766   1.8902 -3.815315 4.830519 
1 1 1  -12   10   17 o   6.1796   2.0334  -0.4803   0.5741  -2.5857   1.3600  -0.0238   0.6333   6.1404   3.0315   6.2188   2.7109 -0.7840872E-01 4.066850 
1 1 1  -12   11    1 f   30.908   2.5351   9.5399   1.3639   10.323   2.7481   9.2840   1.5710   31.546   4.3558   30.270   2.5950 1.276041 5.070225 
1 1 1  -12   11    2 o   31.016   2.7320   9.6407   1.6578   8.8840   2.1030   10.883   2.6946   29.499   3.5644   32.533   4.1413 -3.034092 5.464053 
1 1 1  -12   11    3 o   46.152   2.4854   0.0000   0.0000  ?   ?    21.504   2.2942  ?   ?    46.152   2.4854      ?      ? 
1 1 1  -12   11    4 o   26.689   3.7139   9.3593   1.5195   4.6756   3.3946   10.533   1.6992   21.094   6.9460   32.285   2.6316 -11.19006 7.427794 
1 1 1  -12   11    5 o   28.909   3.4191   10.300   1.4404   6.5323   3.1563   11.291   1.6188   24.365   6.3959   33.454   2.4195 -9.088606 6.838206 
1 1 1  -12   11    6 o   37.516   2.4917   14.807   1.5041   13.544   3.2460   15.152   1.6973   36.249   4.4774   38.784   2.1882 -2.534393 4.983485 
1 1 1  -12   11    7 o   51.974   1.9239   28.680   1.7116   24.659   3.3358   30.116   1.9942   49.212   3.3892   54.735   1.8217 -5.522484 3.847715 
1 1 1  -12   11    8 o   68.316   1.9011   46.480   2.2107   48.799   4.5797   45.775   2.5243   69.185   3.3098   67.447   1.8713 1.737564 3.802138 
1 1 1  -12   11    9 o   20.049   3.2168   4.4848   1.1510   3.7535   2.2778   4.7355   1.3339   18.569   5.6388   21.529   3.0978 -2.960485 6.433664 
1 1 1  -12   11   10 o   52.478   1.7412   29.007   1.5931   25.715   3.0455   30.247   1.8692   50.151   3.0363   54.804   1.7054 -4.653152 3.482477 
1 1 1  -12   11   11 o   55.160   1.7265   31.669   1.6750   29.304   3.1965   32.564   1.9666   53.486   2.9882   56.834   1.7301 -3.347988 3.452928 
1 1 1  -12   11   12 o   34.187   2.6687   12.561   1.7729   14.961   2.4248   9.8031   2.5987   38.015   3.1893   30.359   4.2799 7.655260 5.337485 
1 1 1  -12   11   13 o   13.871   3.1033   2.1502   0.9149   1.5577   1.8641   2.3381   1.0501   13.169   5.0449   14.573   3.6155 -1.403676 6.206686 
1 1 1  -12   11   14 o   14.301   2.8824   2.4542   0.8243   1.4974   1.7555   2.7249   0.9337   12.737   4.8909   15.864   3.0516 -3.127568 5.764889 
1 1 1  -12   11   15 o   24.845   2.2849   7.4003   0.8624   5.5173   1.7691   7.9873   0.9877   21.770   4.2135   27.920   1.7689 -6.149685 4.569734 
1 1 1  -12   11   16 o   12.096   2.5366   1.8638   0.6606   0.6836   1.4627   2.1662   0.7403   10.191   4.2684   14.000   2.7418 -3.809340 5.073141 
1 1 1  -12   11   17 o   17.198   2.3336   3.0052   0.6221   3.9454   1.4748   2.8017   0.6861   18.026   4.1703   16.369   2.0958 1.657356 4.667282 
1 1 1  -12   12    1 f   30.805   2.5290   9.8199   1.5507   9.3079   2.2668   10.270   2.1260   29.994   3.7789   31.617   3.3622 -1.622892 5.058081 
1 1 1  -12   12    2 o   44.983   3.0579   21.195   2.7244   23.626   3.7721   18.545   3.9392   47.844   3.9420   42.122   4.6759 5.721672 6.115837 
1 1 1  -12   12    3 o   10.895   3.4737  -0.9120   1.5627  -0.7795   1.9906  -1.1248   2.5226   10.346   4.6386   11.445   5.1721 -1.098973 6.947423 
1 1 1  -12   12    4 o   67.416   2.5140   46.397   3.3822   46.695   4.9572   46.138   4.6261   67.573   3.6681   67.259   3.4391 0.3141327 5.028096 
1 1 1  -12   12    5 o   62.163   3.5517   39.454   4.4157   39.454   4.4157  ?   ?    62.163   3.5517  ?   ?       ?      ? 
1 1 1  -12   12    6 o   76.338   2.0993   57.580   2.6954   62.136   5.7154   56.277   3.0567   77.927   3.6671   74.749   2.0446 3.178123 4.198611 
1 1 1  -12   12    7 o   15.616   3.2281   2.8830   1.1884  -0.3484   2.4536   3.8735   1.3584   12.097   5.3042   19.135   3.6807 -7.038079 6.456172 
1 1 1  -12   12    8 f   70.723   1.9169   51.923   2.4024   48.489   4.5426   53.257   2.8307   68.783   3.3021   72.663   1.9478 -3.879997 3.833796 
1 1 1  -12   12    9 o   69.214   1.9020   48.591   2.2693   49.077   4.5673   48.431   2.6149   69.137   3.3031   69.291   1.8869 -0.1539993 3.804052 
1 1 1  -12   12   10 o   12.567   3.2605   1.4156   1.1117  -0.9525   2.3564   2.0935   1.2608   11.084   5.0044   14.050   4.1809 -2.966187 6.521074 
1 1 1  -12   12   11 o   12.266   3.3564   1.0920   1.0279   1.5014   2.1286   0.9675   1.1738   13.756   5.3637   10.776   4.0365 2.979857 6.712814 
1 1 1  -12   12   12 o   49.719   1.6810   23.458   1.3844   28.577   3.0792   22.161   1.5498   52.606   2.9267   46.832   1.6547 5.773739 3.362098 
1 1 1  -12   12   13 o   44.296   2.9242   20.538   2.5906   20.538   2.5906  ?   ?    44.296   2.9242  ?   ?       ?      ? 
1 1 1  -12   12   14 o   47.409   1.6149   23.550   1.2995   22.735   2.6336   23.812   1.4941   46.414   2.8371   48.403   1.5433 -1.988926 3.229715 
1 1 1  -12   12   15 o   9.4757   2.7851   0.5797   0.7746   0.3249   1.6329   0.6537   0.8799   10.078   4.3727   8.8736   3.4508 1.204130 5.570290 
1 1 1  -12   12   16 o   10.182   2.7127   1.0407   0.6576   0.8865   1.5057   1.0771   0.7310   10.523   4.3640   9.8421   3.2234 0.6804647 5.425384 
1 1 1  -12   12   17 o   10.344   2.6884   1.0607   0.6267   1.4302   1.3903   0.9664   0.7021   11.320   4.3510   9.3680   3.1590 1.951718 5.376829 
1 1 1  -12   13    1 o   40.965   2.0797   17.130   1.6989   17.153   2.3171   17.104   2.4983   41.027   2.8239   40.903   3.0539 0.1234970 4.159443 
1 1 1  -12   13    2 o   53.976   1.8784   29.656   2.0231   29.907   2.7764   29.373   2.9541   54.252   2.5588   53.700   2.7506 0.5524750 3.756732 
1 1 1  -12   13    3 o   44.172   2.9445   20.569   2.5612   23.651   3.5400   17.183   3.7102   47.873   3.6973   40.471   4.5837 7.402138 5.889009 
1 1 1  -12   13    4 o   46.421   1.9947   21.906   1.8310   17.781   2.5242   26.488   2.6601   41.753   3.0229   51.090   2.6033 -9.337479 3.989338 
1 1 1  -12   13    5 o  100.760   3.0958  105.666   6.2361  101.620   8.7293  109.882   8.9119   98.753   4.4198  102.767   4.3360 -4.013901 6.191527 
1 1 1  -12   13    6 o   14.067   4.1322   0.8510   1.9075  -0.4304   3.2089   1.5512   2.3722   13.655   6.0234   14.479   5.6587 -0.8232059 8.264498 
1 1 1  -12   13    7 o   9.8256   3.1460  -1.0745   1.3618  -1.9943   1.9563  -0.2096   1.8969   8.9299   4.2028   10.721   4.6826 -1.791490 6.292074 
1 1 1  -12   13    8 o   17.246   3.6062   3.1629   1.1955   3.0585   2.5352   3.1928   1.3556   17.285   5.9951   17.208   4.0096 0.7694244E-01 7.212382 
1 1 1  -12   13    9 o   36.368   2.2057   13.719   1.3134   13.213   2.8042   13.861   1.4866   35.687   3.9289   37.049   2.0062 -1.362850 4.411429 
1 1 1  -12   13   10 o   29.056   2.7510   10.698   1.1973   5.9165   2.2976   12.480   1.4028   23.004   5.1266   35.109   1.9977 -12.10447 5.502059 
1 1 1  -12   13   11 o   24.991   2.6235   6.5741   1.0529   6.7427   2.2298   6.5257   1.1945   24.688   4.6857   25.294   2.3612 -0.6065540 5.246966 
1 1 1  -12   13   12 o   15.258   3.3365   2.6342   1.0572   2.2503   2.0924   2.7658   1.2250   14.755   5.4131   15.761   3.9020 -1.006100 6.672914 
1 1 1  -12   13   13 o   27.010   3.2355   8.2880   1.6618   8.5746   2.1599   7.8722   2.6015   28.154   3.8358   25.866   5.2116 2.287951 6.471038 
1 1 1  -12   13   14 o   13.615   2.9000   2.3166   0.8878   0.6248   1.8746   2.8059   1.0080   11.297   4.7865   15.933   3.2757 -4.635700 5.800072 
1 1 1  -12   13   15 o   8.7827   2.5956   0.4188   0.7467  -1.0261   1.6153   0.8115   0.8421   8.3310   3.8993   9.2344   3.4268 -0.9034147 5.191141 
1 1 1  -12   13   16 o   12.702   2.4053   2.1808   0.6863   0.2295   1.5039   2.6940   0.7712   9.4865   4.1561   15.918   2.4226 -6.431416 4.810595 
1 1 1  -12   14    1 o   58.206   1.7971   34.341   2.0867   31.209   2.8571   37.923   3.0549   55.357   2.5807   61.055   2.5018 -5.697884 3.594258 
1 1 1  -12   14    2 o   94.809   2.0895   90.623   3.9308   83.073   5.1767  100.903   6.0408   90.261   2.8677   99.357   3.0399 -9.096893 4.179060 
1 1 1  -12   14    3 o   71.916   1.8750   52.594   2.6967   52.833   3.8326   52.359   3.7951   72.074   2.6588   71.757   2.6444 0.3174286 3.749942 
1 1 1  -12   14    4 o   28.243   3.9686   8.5815   2.0920   8.2559   2.5677   9.2244   3.6081   28.022   4.5816   28.463   6.4813 -0.4409389 7.937165 
1 1 1  -12   14    5 o   18.370   3.7813   3.7026   1.5827   1.8325   2.3471   5.2622   2.1434   14.860   5.6701   21.881   5.0043 -7.021397 7.562551 
1 1 1  -12   14    6 o   11.892   3.4802  -1.9910   1.6332  -5.4386   2.1588   2.6231   2.4975   7.3238   3.6509   16.460   5.9260 -9.136021 6.960385 
1 1 1  -12   14    7 o   21.429   4.3492   5.2034   1.9534   4.6230   3.1006   5.5854   2.5154   20.476   6.6374   22.382   5.6222 -1.905828 8.698455 
1 1 1  -12   14    8 o   18.409   4.1460   3.7906   1.7782   2.0643   3.0102   4.7159   2.2038   16.207   6.3655   20.611   5.3138 -4.404060 8.291943 
1 1 1  -12   14    9 o   11.834   3.1926   0.6403   1.1831  -0.9638   1.6766   2.2312   1.6697   9.0409   4.1278   14.628   4.8714 -5.587039 6.385123 
1 1 1  -12   14   10 o   10.152   3.0618   0.2723   1.0387  -1.6886   2.2602   0.7974   1.1696   9.9783   4.6486   10.327   3.9861 -0.3482323 6.123604 
1 1 1  -12   14   11 o   37.169   1.9682   14.873   1.2331   13.080   2.4610   15.474   1.4249   35.274   3.4884   39.064   1.8238 -3.790600 3.936401 
1 1 1  -12   14   12 o   29.014   3.3150   9.7496   1.8093   10.979   2.3945   8.1135   2.7624   31.931   3.7494   26.097   5.4681 5.834106 6.630097 
1 1 1  -12   14   13 o   9.8329   3.0570   0.0516   0.9905   0.4821   2.0633  -0.0773   1.1291   11.465   4.9440   8.2012   3.5970 3.263544 6.114068 
1 1 1  -12   14   14 o   16.984   3.8167   3.2435   1.4914   1.6834   1.8474   6.1641   2.5275   12.659   4.9820   21.309   5.7834 -8.649633 7.633386 
1 1 1  -12   14   15 o   10.659   2.9059   0.8785   0.7501   1.9823   1.6066   0.5709   0.8482   12.837   4.7394   8.4820   3.3639 4.354702 5.811816 
1 1 1  -12   14   16 o   13.503   2.8810   1.8495   0.7122   3.0378   1.6004   1.5560   0.7953   15.377   4.7381   11.629   3.2787 3.747838 5.761937 
1 1 1  -12   15    1 o   35.301   2.3536   12.615   1.6414   10.814   2.1335   15.228   2.5694   32.297   3.3029   38.305   3.3539 -6.008327 4.707182 
1 1 1  -12   15    2 o   68.809   1.8381   48.314   2.5281   48.033   3.5106   48.618   3.6436   68.623   2.5579   68.995   2.6405 -0.3724594 3.676289 
1 1 1  -12   15    3 o   58.953   2.1905   35.282   2.4557   36.854   4.2146   34.473   3.0216   59.717   3.5288   58.189   2.5964 1.527584 4.381044 
1 1 1  -12   15    4 o   46.923   1.9671   22.428   1.8454   21.759   2.5687   23.142   2.6529   46.201   2.7800   47.646   2.7839 -1.445019 3.934288 
1 1 1  -12   15    5 o   44.094   3.0484   20.582   2.6433   22.116   3.5276   18.619   3.9918   46.199   3.8178   41.989   4.7534 4.210609 6.096798 
1 1 1  -12   15    6 o   37.829   2.3817   14.519   1.7889   12.839   2.3685   16.750   2.7296   35.323   3.3527   40.336   3.3836 -5.012970 4.763325 
1 1 1  -12   15    7 o   15.583   3.7208   2.3288   1.4435   3.7152   2.1038   1.0953   1.9844   18.301   5.3892   12.865   5.1315 5.435873 7.441522 
1 1 1  -12   15    8 o   12.566   3.3946   0.9816   1.3120  -0.7064   1.9650   2.3394   1.7624   10.192   4.5875   14.941   5.0048 -4.748948 6.789227 
1 1 1  -12   15    9 o   18.478   3.1926   3.7349   1.1777   4.7093   1.7552   2.9369   1.5882   20.670   4.3793   16.285   4.6467 4.385817 6.385175 
1 1 1  -12   15   10 o   26.271   3.5007   7.9043   1.5899   7.1976   3.0192   8.1754   1.8703   24.573   6.1515   27.969   3.3434 -3.395746 7.001438 
1 1 1  -12   15   11 o   15.773   3.8847   0.0000   0.0000  ?   ?    2.7898   1.2190  ?   ?    15.773   3.8847      ?      ? 
1 1 1  -12   15   12 o   15.390   4.4571   0.0000   0.0000  ?   ?    2.7367   1.4507  ?   ?    15.390   4.4571      ?      ? 
1 1 1  -12   15   13 o   15.904   2.6911   3.5692   0.9855  -0.0551   1.9761   4.7690   1.1370   10.522   4.6729   21.286   2.6707 -10.76438 5.382228 
1 1 1  -12   15   14 o   9.6112   2.9625  -0.1719   1.0789   1.1576   1.7282  -1.0209   1.3811   11.594   4.7236   7.6281   3.5767 3.966101 5.924908 
1 1 1  -12   15   15 o   8.0210   2.5662  -0.1536   0.8053  -0.6542   1.5884   0.0195   0.9343   8.5357   3.9457   7.5064   3.2823 1.029335 5.132473 
1 1 1  -12   15   16 o   8.0820   2.4735   0.2393   0.7361  -1.3912   1.5884   0.6853   0.8307   7.5893   3.6408   8.5746   3.3491 -0.9852543 4.946920 
1 1 1  -12   16    1 o   19.704   3.6983   4.4842   1.5072   3.4564   2.1992   5.3945   2.0697   17.508   5.5814   21.900   4.8538 -4.392178 7.396686 
1 1 1  -12   16    2 o   49.988   1.9028   25.531   1.8948   22.539   2.6037   28.900   2.7626   46.844   2.7791   53.131   2.5998 -6.287548 3.805550 
1 1 1  -12   16    3 o   54.214   1.9031   30.081   2.0587   27.394   2.8671   32.942   2.9579   51.676   2.7741   56.753   2.6059 -5.076225 3.806139 
1 1 1  -12   16    4 o   60.422   1.8462   37.285   2.2288   34.990   3.1054   39.723   3.2007   58.484   2.6549   62.360   2.5663 -3.876144 3.692470 
1 1 1  -12   16    5 o   36.231   2.2866   13.598   1.6422   13.362   2.4788   13.782   2.1923   35.866   3.4557   36.596   2.9953 -0.7297211 4.573114 
1 1 1  -12   16    6 o   11.962   5.5262  -1.8161   3.1099  -1.8161   3.1099  ?   ?    11.962   5.5262  ?   ?       ?      ? 
1 1 1  -12   16    7 o   27.407   2.6876   7.9630   1.4505   7.3092   2.1918   8.4724   1.9347   26.263   4.1728   28.551   3.3882 -2.288145 5.375188 
1 1 1  -12   16    8 o   34.925   2.1250   12.572   1.4806   12.954   2.1841   12.247   2.0140   35.384   3.0862   34.465   2.9218 0.9188156 4.249913 
1 1 1  -12   16    9 o   26.035   2.5175   7.2524   1.2850   6.2556   1.9208   8.0601   1.7289   24.232   3.9633   27.837   3.1054 -3.605350 5.035008 
1 1 1  -12   16   10 o   25.499   2.5948   7.1840   1.2554   6.0900   1.8926   8.0434   1.6775   23.315   4.2132   27.684   3.0298 -4.368620 5.189523 
1 1 1  -12   16   11 o   10.731   3.1348   0.5448   1.1356  -0.4458   1.7864   1.2166   1.4712   9.7539   4.3832   11.708   4.4828 -1.954068 6.269569 
1 1 1  -12   16   12 o   9.6922   3.0578  -0.8830   1.3611  -4.6261   2.4257   0.8371   1.6443   8.1653   4.0354   11.219   4.5952 -3.053747 6.115585 
1 1 1  -12   16   13 o   17.295   2.8761   4.4188   1.0380   0.9039   2.1989   5.4267   1.1775   11.963   5.1300   22.626   2.6021 -10.66317 5.752157 
1 1 1  -12   16   14 o   33.083   2.1052   0.0000   0.0000  ?   ?    11.481   1.3929  ?   ?    33.083   2.1052      ?      ? 
1 1 1  -12   17    1 o   61.221   1.8578   38.788   2.2736   40.447   3.2691   37.234   3.1642   62.498   2.6153   59.945   2.6393 2.553223 3.715641 
1 1 1  -12   17    2 o   12.696   3.7057   0.6512   1.5741   1.9011   2.3110  -0.4306   2.1499   14.509   5.6027   10.883   4.8515 3.626339 7.411350 
1 1 1  -12   17    3 o   32.073   2.6075   11.181   1.6089   8.7705   2.4368   13.044   2.1422   28.642   4.2538   35.505   3.0168 -6.862291 5.214956 
1 1 1  -12   17    4 o   59.944   1.8438   36.851   2.2070   36.493   3.2026   37.174   3.0455   59.622   2.6858   60.265   2.5268 -0.6428680 3.687543 
1 1 1  -12   17    5 o   23.751   3.2777   5.8954   1.5078   8.4275   2.4033   4.2517   1.9364   28.104   4.2758   19.398   4.9690 8.705349 6.555393 
1 1 1  -12   17    6 o   10.075   3.2767  -1.1679   1.4988  -1.7429   2.3640  -0.7814   1.9381   10.176   4.7459   9.9748   4.5193 0.2012758 6.553463 
1 1 1  -12   17    7 o   32.523   3.8394   11.717   2.3540   11.100   2.9490   12.802   3.9082   31.991   4.6090   33.054   6.1416 -1.063087 7.678721 
1 1 1  -12   17    8 o   45.614   1.8612   21.506   1.6917   21.243   2.4918   21.731   2.3040   45.288   2.7511   45.940   2.5076 -0.6519852 3.722466 
1 1 1  -12   17    9 o   28.365   2.4185   8.6819   1.3428   7.7717   2.0463   9.3702   1.7796   26.834   3.8130   29.897   2.9762 -3.063103 4.837013 
1 1 1  -12   17   10 o   18.209   3.3296   3.7407   1.2129   4.7148   1.9080   3.0801   1.5712   20.098   4.8050   16.321   4.6105 3.776628 6.659156 
1 1 1  -12   17   11 o   10.105   3.1022   0.0743   1.1576   0.6261   1.7791  -0.3309   1.5244   11.130   4.6867   9.0808   4.0657 2.049230 6.204395 
1 1 1  -12   17   12 o   12.444   3.2833   1.3061   1.1596   3.0308   1.8215   0.1309   1.5036   15.423   5.0882   9.4648   4.1511 5.958296 6.566647 
1 1 1  -12   17   13 o   11.586   3.3153   1.1868   1.1300   1.6113   1.9885   0.9844   1.3733   12.564   5.0858   10.608   4.2543 1.956256 6.630598 
1 1 1  -12   17   14 o   13.151   2.8513   2.2695   0.9067   0.5954   1.7350   2.8984   1.0635   10.506   4.5322   15.796   3.4610 -5.289418 5.702577 
1 1 1  -12   18    1 o   34.010   2.5443   12.376   1.7123   10.211   2.3674   14.751   2.4796   30.727   3.8523   37.292   3.3246 -6.564726 5.088533 
1 1 1  -12   18    2 o   14.418   3.8818   1.9106   1.5474   2.9819   2.4324   1.1824   2.0055   16.222   5.8476   12.614   5.1069 3.608508 7.763676 
1 1 1  -12   18    3 o   31.556   2.7298   10.730   1.7131   10.886   2.5664   10.605   2.3006   31.643   4.0553   31.469   3.6552 0.1737919 5.459522 
1 1 1  -12   18    4 o   19.693   3.5856   4.8176   1.5075   2.6163   2.3836   6.2850   1.9461   15.649   5.7737   23.738   4.2532 -8.088824 7.171202 
1 1 1  -12   18    5 o   28.047   2.8564   8.3502   1.5274   11.259   2.3558   6.2407   2.0061   32.515   3.6226   23.579   4.4173 8.935783 5.712775 
1 1 1  -12   18    6 o   40.166   2.7591   15.826   2.0051   21.367   3.9546   13.908   2.3264   43.987   4.4953   36.345   3.2004 7.641544 5.518135 
1 1 1  -12   18    7 o   45.933   1.9472   22.050   1.7745   21.216   2.6504   22.727   2.3890   45.014   2.9440   46.853   2.5495 -1.839077 3.894483 
1 1 1  -12   18    8 f   29.370   4.1526   10.302   2.3085   10.137   2.8954   10.589   3.8247   29.994   4.8267   28.746   6.7587 1.247858 8.305266 
1 1 1  -12   18    9 o   10.545   3.1845  -0.1928   1.2270   1.5005   1.9338  -1.3337   1.5874   12.954   5.0975   8.1364   3.8185 4.817350 6.369092 
1 1 1  -12   18   10 o   19.677   3.2197   4.4693   1.2257   4.9192   1.9312   4.1658   1.5861   20.353   4.8137   19.000   4.2772 1.353235 6.439382 
1 1 1  -12   18   11 o   7.9057   2.6828  -1.7967   1.2072  -1.7795   1.8347  -1.8097   1.6031   8.2484   3.9464   7.5630   3.6353 0.6854219 5.365564 
1 1 1  -12   18   12 o   36.687   1.8866   14.410   1.3765   13.382   2.0012   15.333   1.8964   35.294   2.8350   38.080   2.4900 -2.786640 3.773213 
1 1 1  -12   18   13 o   24.101   2.4587   6.8091   1.1088   5.4372   1.6689   7.8930   1.4835   21.227   4.0767   26.976   2.7496 -5.749096 4.917302 
1 1 1  -12   18   14 o   8.4498   2.6784  -0.0249   0.8646  -0.4874   1.6809   0.1415   1.0082   8.9334   4.1014   7.9661   3.4459 0.9672418 5.356787 
1 1 1  -12   19    1 o   21.002   3.5450   5.2743   1.6392   2.4202   2.2850   8.3005   2.3529   14.837   5.6140   27.168   4.3303 -12.33134 7.089986 
1 1 1  -12   19    2 o   27.249   3.1352   8.2977   1.6524   6.8096   2.2023   10.215   2.4995   24.146   4.7291   30.352   4.1175 -6.206770 6.270431 
1 1 1  -12   19    3 o   33.066   2.5686   11.844   1.6801   10.305   2.4283   13.258   2.3270   30.782   3.9443   35.350   3.2914 -4.567678 5.137216 
1 1 1  -12   19    4 o   23.324   3.4027   6.2733   1.5671   4.2910   2.1784   8.3993   2.2560   18.893   5.4586   27.756   4.0641 -8.862534 6.805375 
1 1 1  -12   19    5 o   17.103   3.8945   3.4150   1.5198   4.0964   2.2438   2.8374   2.0659   18.432   5.5964   15.775   5.4176 2.657197 7.789039 
1 1 1  -12   19    6 o   12.554   3.9143   0.2105   1.7192   0.8519   3.2955  -0.0293   2.0152   14.229   6.1935   10.879   4.7884 3.349648 7.828649 
1 1 1  -12   19    7 o   17.235   3.7439   3.4024   1.3991   4.5015   2.2389   2.6981   1.7922   19.181   5.5314   15.290   5.0470 3.891146 7.487831 
1 1 1  -12   19    8 o   11.956   3.5040   0.9818   1.3653   0.8169   2.1169   1.0993   1.7864   12.028   5.0909   11.883   4.8163 0.1453171 7.008098 
1 1 1  -12   19    9 o   11.113   3.6712  -1.7461   1.9622  -2.8165   2.5210  -0.1009   3.1253   9.4326   4.5401   12.793   5.7705 -3.360437 7.342424 
1 1 1  -12   19   10 o   26.379   2.4932   7.6877   1.2987   8.2384   2.0258   7.3034   1.6922   26.993   3.7525   25.766   3.2837 1.226532 4.986334 
1 1 1  -12   19   11 o   16.787   3.8408   3.9500   1.5716   4.7162   1.8520   1.9786   2.9706   19.447   4.7875   14.128   6.0072 5.318682 7.681636 
1 1 1  -12   19   12 o   16.016   3.3894   3.4027   1.2095   2.5524   1.7799   4.1322   1.6486   14.027   5.0074   18.004   4.5691 -3.976680 6.778710 
1 1 1  -12   19   13 o   9.5499   2.9561   0.2042   1.0655   0.4714   1.6342   0.0065   1.4053   10.162   4.3913   8.9378   3.9586 1.224234 5.912207 
1 1 1  -12   20    2 o   35.832   5.5140   15.624   3.9516   15.624   3.9516  ?   ?    35.832   5.5140  ?   ?       ?      ? 
1 1 1  -12   20    3 o   25.049   3.5520   7.5515   1.7361   5.3615   2.4867   9.6339   2.4248   20.620   5.7921   29.477   4.1131 -8.856806 7.103974 
1 1 1  -12   20    4 o   9.8774   3.2327  -1.5713   1.5907  -3.6631   2.3727   0.1364   2.1438   8.5333   4.1723   11.222   4.9389 -2.688229 6.465347 
1 1 1  -12   20    5 o   16.316   3.8837   2.9971   1.5377   4.6327   2.3702   1.8084   2.0206   19.139   5.7401   13.493   5.2330 5.645784 7.767385 
1 1 1  -12   20    6 o   11.514   3.5605  -0.0202   1.6718  -4.2765   3.2986   1.4509   1.9392   10.235   4.9878   12.793   5.0823 -2.557428 7.120934 
1 1 1  -12   20    7 o   15.069   3.8131   2.4870   1.4360   3.3264   2.2893   1.9425   1.8438   16.546   5.7009   13.592   5.0654 2.953518 7.626196 
1 1 1  -12   20    8 o   15.801   3.6673   2.8224   1.3912   4.8094   2.1963   1.4907   1.7980   19.228   5.4573   12.373   4.9006 6.854362 7.334661 
1 1 1  -12   20    9 o   10.557   3.2941   0.2051   1.3487   0.3715   2.0470   0.0774   1.7929   11.009   4.8357   10.106   4.4743 0.9024620 6.588121 
1 1 1  -12   20   10 o   10.523   3.4600  -0.8479   1.7654  -0.2803   2.2920  -1.6759   2.7683   10.666   4.8572   10.381   4.9288 0.2846594 6.919906 
1 1 1  -12   20   11 o   9.2555   2.9985  -2.3110   1.3376   1.6478   2.1113  -4.9656   1.7289   12.527   5.1798   5.9839   3.0221 6.543199 5.996924 
1 1 1  -12   20   12 o   17.290   3.2433   3.7608   1.1358   3.8769   1.6927   3.6657   1.5320   17.420   4.7352   17.160   4.4334 0.2590580 6.486667 
1 1 1  -12   21    1 o   31.402   2.8451   11.330   1.7567   8.9816   2.4135   13.977   2.5619   27.565   4.3778   35.239   3.6350 -7.674080 5.690183 
1 1 1  -12   21    2 o   17.412   4.9559   4.4250   2.6841   5.0377   3.2584   3.1315   4.7344   18.471   6.7571   16.353   7.2516 2.117376 9.911787 
1 1 1  -12   21    3 o   16.947   3.7779   3.5766   1.6258   1.2268   2.2884   5.9715   2.3102   12.490   5.2900   21.404   5.3949 -8.913617 7.555745 
1 1 1  -12   21    4 o   21.613   4.7130   7.0983   2.2208   6.6839   4.0134   7.2811   2.6661   19.957   7.4662   23.269   5.7539 -3.311405 9.426064 
1 1 1  -12   21    5 o   15.783   4.5779   2.9842   2.0526   4.2208   4.2827   2.6154   2.3388   16.978   7.2158   14.588   5.6357 2.389521 9.155802 
1 1 1  -12   21    6 o   23.361   4.3353   6.1076   1.7283   11.090   3.9268   4.9105   1.9247   26.974   7.1585   19.748   4.8922 7.225660 8.670547 
1 1 1  -12   21    7 o   12.463   3.5693   1.2654   1.4918  -0.4180   2.3245   2.4445   1.9453   10.675   4.8694   14.251   5.2202 -3.576116 7.138688 
1 1 1  -12   21    8 o   13.010   3.4893   1.5062   1.4569  -0.9811   2.2464   3.3119   1.9140   9.9555   4.6366   16.065   5.2156 -6.109053 6.978587 
1 1 1  -12   21    9 o   15.951   3.7019   3.3913   1.4095   2.4465   2.0223   4.2840   1.9657   13.973   5.2831   17.929   5.1870 -3.955646 7.403797 
1 1 1  -12   21   10 o   18.658   3.3888   4.5383   1.2717   4.3269   1.8872   4.7142   1.7211   17.997   5.0428   19.320   4.5284 -1.323412 6.777666 
1 1 1  -12   21   11 o   11.941   3.6186   0.3005   1.4808  -0.9576   1.7852   3.0755   2.6513   8.7661   4.1022   15.117   5.9624 -6.350811 7.237260 
1 1 1  -12   21   12 o   21.499   3.1199   6.0525   1.2732   5.7308   2.0798   6.2454   1.6102   19.986   5.1666   23.012   3.4986 -3.025875 6.239701 
1 1 1  -12   22    1 o   27.757   3.1304   9.4149   1.6866   8.2200   2.3479   10.689   2.4245   25.432   4.7915   30.081   4.0299 -4.648872 6.260847 
1 1 1  -12   22    2 o   12.350   3.8904   0.9073   1.8836   1.5064   3.1192   0.5635   2.3631   13.257   5.8813   11.443   5.0942 1.813495 7.780783 
1 1 1  -12   22    3 o   20.640   5.1635   7.1724   2.6100   6.4983   3.3048   8.2899   4.2548   20.072   6.8536   21.209   7.7250 -1.136974 10.32703 
1 1 1  -12   22    4 o   10.185   3.3230  -0.9570   1.6253   0.5489   2.3014  -2.4555   2.2957   11.538   5.0938   8.8314   4.2689 2.706862 6.646046 
1 1 1  -12   22    5 o   17.643   4.0686   4.2290   1.6587   5.2557   2.4882   3.4078   2.2253   19.357   5.8964   15.930   5.6078 3.427492 8.137287 
1 1 1  -12   22    6 o   9.1281   3.0930  -1.8630   1.5778  -2.0253   2.4854  -1.7534   2.0421   9.5206   4.5642   8.7355   4.1756 0.7850771 6.186043 
1 1 1  -12   22    7 o   14.476   3.7908   2.6649   1.5826   0.9550   2.4035   3.9737   2.1028   12.005   5.2568   16.948   5.4633 -4.943415 7.581669 
1 1 1  -12   22    8 o   19.324   4.5574   5.4391   1.9675   7.8134   3.4503   4.2950   2.3951   21.533   7.0027   17.115   5.8345 4.417295 9.114782 
1 1 1  -12   22    9 o   28.220   3.9465   10.373   1.9911   11.536   3.6916   9.8959   2.3644   27.481   6.7553   28.959   4.0823 -1.478188 7.893006 
1 1 1  -12   22   10 o   23.171   4.3282   6.6431   1.9433   11.935   3.6266   4.5116   2.3016   28.495   6.5043   17.848   5.7120 10.64760 8.656391 
1 1 1  -12   23    1 o   22.475   3.8537   6.8729   1.7160   6.5675   2.4489   7.1676   2.4052   21.780   5.5933   23.169   5.3028 -1.388849 7.707421 
1 1 1  -12   23    2 o   34.478   2.7560   13.774   1.8934   12.510   2.6646   15.063   2.6908   32.653   4.0801   36.302   3.7062 -3.649048 5.512093 
1 1 1  -12   23    3 o   18.892   3.9063   4.8921   1.6835   7.1649   2.4635   2.9009   2.3059   23.054   5.4267   14.730   5.6202 8.324604 7.812541 
1 1 1  -12   23    4 o   13.148   4.1575   1.0155   2.3766   2.8475   3.0774  -1.6920   3.7411   14.710   6.1776   11.587   5.5655 3.123250 8.314914 
1 1 1  -12   23    5 o   17.000   4.0119   4.0020   1.6340   5.4683   2.4531   2.8325   2.1908   19.439   5.8415   14.561   5.5008 4.877597 8.023867 
1 1 1  -12   23    6 o   11.638   3.4888   0.6103   1.5865  -2.0016   2.4737   2.4355   2.0678   9.4179   4.5242   13.859   5.3122 -4.441138 6.977664 
1 1 1  -12   23    7 o   12.434   3.6611   1.4467   1.5147   2.0229   2.2135   0.9392   2.0772   13.300   5.3732   11.568   4.9742 1.731848 7.322137 
1 1 1  -12   23    8 f   16.819   3.8220   3.8883   1.5183   2.7663   2.2223   4.8704   2.0792   14.574   5.5301   19.064   5.2774 -4.489795 7.644096 
1 1 1  -12   23    9 o   9.7825   3.1649  -0.1910   1.3931  -0.6772   2.1161   0.1809   1.8507   9.5849   4.4779   9.9801   4.4737 -0.3951197 6.329769 
1 1 1  -12   24    3 o   11.942   3.6979   1.1088   1.6984   2.0958   2.4976   0.2598   2.3163   13.099   5.5362   10.785   4.9040 2.314149 7.395851 
1 1 1  -12   24    4 o   20.892   3.7907   6.2417   1.7947   3.0169   2.5308   9.5042   2.5456   14.658   5.8114   27.125   4.8690 -12.46758 7.581475 
1 1 1  -12   24    5 o   23.254   3.7491   7.2673   1.7057   8.4535   2.5239   6.2701   2.3141   25.218   5.1820   21.290   5.4195 3.928238 7.498290 
1 1 1  -12   24    6 o   12.531   4.0604  -2.0064   2.4745  -7.1109   3.2491   5.0439   3.8185   8.3768   4.2231   16.685   6.9364 -8.307748 8.120898 
1 1 1  -12   24    7 o   15.107   3.7277   3.4062   1.5021   1.8803   2.2820   4.5726   1.9953   12.494   5.2868   17.721   5.2568 -5.226423 7.455423 
1 1 1  -11    0    1 o   56.036   2.3973   0.0000   0.0000  ?   ?    31.611   2.6760  ?   ?    56.036   2.3973 0.000000 0.000000 
1 1 1  -11    0    2 o   56.502   2.4243   0.0000   0.0000  ?   ?    32.137   2.7287  ?   ?    56.502   2.4243 0.000000 0.000000 
1 1 1  -11    0    3 o   85.016   2.6725   0.0000   0.0000  ?   ?    72.589   4.5342  ?   ?    85.016   2.6725 0.000000 0.000000 
1 1 1  -11    0    6 o  138.949   3.8508   0.0000   0.0000  ?   ?   194.059   10.683  ?   ?   138.949   3.8508 0.000000 0.000000 
1 1 1  -11    0    7 o   73.588   2.4381   0.0000   0.0000  ?   ?    54.395   3.5797  ?   ?    73.588   2.4381 0.000000 0.000000 
1 1 1  -11    0    8 o   43.809   2.3097   0.0000   0.0000  ?   ?    19.375   2.0119  ?   ?    43.809   2.3097 0.000000 0.000000 
1 1 1  -11    0   10 o   98.002   2.8444   0.0000   0.0000  ?   ?    96.515   5.5648  ?   ?    98.002   2.8444 0.000000 0.000000 
1 1 1  -11    0   11 o  101.013   2.9012   0.0000   0.0000  ?   ?   102.585   5.8505  ?   ?   101.013   2.9012 0.000000 0.000000 
1 1 1  -11    0   12 o   56.812   2.0740   0.0000   0.0000  ?   ?    32.473   2.3497  ?   ?    56.812   2.0740 0.000000 0.000000 
1 1 1  -11    0   13 o   24.496   2.8729   0.0000   0.0000  ?   ?    6.2801   1.3748  ?   ?    24.496   2.8729 0.000000 0.000000 
1 1 1  -11    0   15 f   20.868   2.6980   0.0000   0.0000  ?   ?    4.6074   1.0959  ?   ?    20.868   2.6980 0.000000 0.000000 
1 1 1  -11    0   16 o   19.762   2.5565   0.0000   0.0000  ?   ?    4.1434   0.9834  ?   ?    19.762   2.5565 0.000000 0.000000 
1 1 1  -11    0   17 o   70.769   2.0971   0.0000   0.0000  ?   ?    50.814   2.9624  ?   ?    70.769   2.0971 0.000000 0.000000 
1 1 1  -11    0   18 o   24.175   1.8983   0.0000   0.0000  ?   ?    6.0463   0.9067  ?   ?    24.175   1.8983 0.000000 0.000000 
1 1 1  -11    0   19 o   8.3385   4.5249   0.0000   0.0000  ?   ?    1.1449   1.0462  ?   ?    8.3385   4.5249 0.000000 0.000000 
1 1 1  -11    1    1 o  131.278   2.5950  173.079   6.8058  167.942   9.3612  178.838   9.9122  129.225   3.6221  133.331   3.7171 -4.106079 5.190047 
1 1 1  -11    1    2 o  163.395   3.1724  269.059   10.366  266.231   14.512  272.003   14.811  162.525   4.4647  164.265   4.5082 -1.739853 6.344889 
1 1 1  -11    1    3 o  183.148   3.5399  338.239   12.955  329.658   17.864  347.756   18.814  180.724   4.9424  185.573   5.0691 -4.849854 7.079812 
1 1 1  -11    1    4 o  150.118   2.9268  224.115   8.7072  246.458   13.456  208.020   11.421  156.439   4.3006  143.797   3.9711 12.64172 5.853641 
1 1 1  -11    1    6 o  158.884   3.0905  254.083   9.8147  248.601   13.593  260.055   14.186  157.107   4.3261  160.662   4.4149 -3.554810 6.181099 
1 1 1  -11    1    7 o  181.945   3.5190  333.961   12.793  325.519   17.630  343.348   18.592  179.544   4.9098  184.346   5.0426 -4.802338 7.038033 
1 1 1  -11    1    8 o   20.600   2.9950   4.5028   1.2126   2.8358   1.7415   6.0713   1.6893   16.626   4.9057   24.575   3.4371 -7.949467 5.989912 
1 1 1  -11    1    9 o  129.587   2.5464  168.480   6.5865  161.877   8.9759  176.184   9.6949  126.857   3.5378  132.316   3.6635 -5.458992 5.092898 
1 1 1  -11    1   10 o   93.527   1.9299   87.292   3.5930   93.523   5.4090   82.372   4.8067   96.484   2.8030   90.571   2.6535 5.913124 3.859829 
1 1 1  -11    1   11 o  136.055   2.6601  186.859   7.2364  189.546   10.387  184.325   10.087  136.994   3.7909  135.115   3.7329 1.879547 5.320292 
1 1 1  -11    1   12 o   64.366   1.5218   41.555   1.9574   39.687   2.7068   43.603   2.8340   62.852   2.1533   65.880   2.1509 -3.028339 3.043509 
1 1 1  -11    1   13 o   31.690   1.6413   9.9245   1.0288   12.214   1.5772   8.2284   1.3574   34.816   2.2650   28.565   2.3760 6.250589 3.282660 
1 1 1  -11    1   14 o   32.948   2.3758   10.987   1.5656   10.987   1.5656  ?   ?    32.948   2.3758  ?   ?       ?      ? 
1 1 1  -11    1   15 o   64.632   1.4482   42.176   1.8708   41.113   2.5897   43.335   2.7054   63.788   2.0299   65.477   2.0659 -1.689083 2.896323 
1 1 1  -11    1   17 o   32.464   2.1387   13.228   1.1173   6.2816   1.8904   16.957   1.3851   24.068   3.9271   40.859   1.6950 -16.79100 4.277309 
1 1 1  -11    1   18 o   22.787   1.3540   5.3947   0.6134   4.8156   0.8772   5.9487   0.8580   21.535   2.0367   24.039   1.7847 -2.503189 2.707987 
1 1 1  -11    1   19 o   6.5562   2.0405  -0.0430   0.5032   0.0259   0.6245  -0.1707   0.8497   6.2876   2.7158   6.8248   3.0460 -0.5372086 4.080905 
1 1 1  -11    2    1 o  130.322   2.5830  170.542   6.7246  164.962   9.2432  176.816   9.8014  128.070   3.6086  132.573   3.6966 -4.502884 5.165956 
1 1 1  -11    2    2 o   67.991   1.7237   46.217   2.3397   48.324   3.4356   44.395   3.1952   69.430   2.4742   66.552   2.4005 2.877388 3.447304 
1 1 1  -11    2    3 o  126.815   2.5173  161.604   6.3845  161.305   9.0348  161.902   9.0233  126.697   3.5655  126.933   3.5543 -0.2360382 5.034523 
1 1 1  -11    2    4 o  139.158   2.7224  194.742   7.5768  194.952   10.741  194.534   10.689  139.231   3.8574  139.084   3.8427 0.1463318 5.444789 
1 1 1  -11    2    6 o   60.649   1.6967   38.207   1.9036   33.172   3.2863   40.750   2.3353   57.504   2.8574   63.794   1.8303 -6.290077 3.393369 
1 1 1  -11    2    7 o  106.426   2.4622  113.918   4.5663  113.658   9.0357  114.007   5.2918  106.214   4.2535  106.638   2.4812 -0.4246368 4.924305 
1 1 1  -11    2    8 o  116.793   2.6694  136.413   5.3856  139.032   10.852  135.557   6.2034  117.344   4.6241  116.242   2.6683 1.102325 5.338715 
1 1 1  -11    2    9 o   83.604   1.9947   70.942   2.9505   68.479   5.6566   71.862   3.4582   82.521   3.4273   84.687   2.0417 -2.166023 3.989399 
1 1 1  -11    2   10 o   38.084   2.9779   14.581   2.2682   14.581   2.2682  ?   ?    38.084   2.9779  ?   ?       ?      ? 
1 1 1  -11    2   11 o   51.922   1.5192   27.049   1.5763   27.015   2.2753   27.080   2.1858   51.888   2.1925   51.957   2.1035 -0.6940842E-01 3.038382 
1 1 1  -11    2   12 o   24.726   2.1396   6.1294   1.0381   7.9221   1.5401   4.6365   1.4054   28.037   2.7465   21.414   3.2815 6.623453 4.279199 
1 1 1  -11    2   13 o   21.668   2.3150   4.8964   0.9647   4.3541   1.4375   5.3407   1.3011   20.364   3.6629   22.972   2.8321 -2.607851 4.630072 
1 1 1  -11    2   14 o   55.922   1.4055   31.141   1.5618   27.525   2.0775   35.841   2.3686   52.237   1.9885   59.608   1.9868 -7.370724 2.810979 
1 1 1  -11    2   15 o   48.252   1.3217   23.492   1.2754   23.228   1.7915   23.762   1.8162   47.979   1.8669   48.526   1.8714 -0.5469055 2.643420 
1 1 1  -11    2   16 o   20.011   2.6148   5.7704   0.9942   8.1111   1.2073   0.8392   1.7524   28.238   2.1378   11.785   4.7728 16.45259 5.229662 
1 1 1  -11    2   17 o   28.154   1.7948   0.0000   0.0000  ?   ?    8.0676   1.0106  ?   ?    28.154   1.7948      ?      ? 
1 1 1  -11    2   18 o   11.374   2.1479   1.5215   0.5087   1.0165   0.8343   1.8204   0.6418   9.8412   3.4367   12.906   2.5775 -3.064723 4.295851 
1 1 1  -11    2   19 o   6.7843   2.0222   0.0319   0.4818  -0.3305   0.6403   0.5050   0.7315   5.5996   2.5547   7.9690   3.1354 -2.369444 4.044399 
1 1 1  -11    3    1 o  143.395   4.0071   0.0000   0.0000  ?   ?   207.109   11.492  ?   ?   143.395   4.0071      ?      ? 
1 1 1  -11    3    2 o  136.584   3.2227  191.235   8.6531  164.684   12.870  213.142   11.690  127.659   5.0406  145.508   4.0169 -17.84894 6.445408 
1 1 1  -11    3    3 o  165.982   3.6338  287.947   11.082  252.875   19.408  304.911   13.498  157.857   6.1474  174.106   3.8764 -16.24852 7.267514 
1 1 1  -11    3    4 o  103.764   2.4473  105.689   4.3100  112.884   9.0171  103.558   4.9068  105.878   4.2582  101.650   2.4136 4.228462 4.894691 
1 1 1  -11    3    7 o   96.820   2.2412   97.212   3.9692   86.303   7.0367  102.304   4.8070   92.615   3.7989  101.024   2.3791 -8.408226 4.482374 
1 1 1  -11    3    8 o  121.386   2.7909  144.533   5.6921  155.618   12.099  141.382   6.4505  124.070   4.8759  118.703   2.7171 5.367264 5.581859 
1 1 1  -11    3    9 o  127.154   2.8879  161.146   6.2688  166.603   12.894  159.456   7.1737  128.282   5.0258  126.026   2.8461 2.256111 5.775729 
1 1 1  -11    3   10 o  210.322   4.7663  451.812   17.153  460.138   34.905  449.162   19.696  210.116   8.3061  210.529   4.6776 -0.4127045 9.532659 
1 1 1  -11    3   11 o  217.059   4.9370  488.074   18.504  487.369   36.916  488.311   21.384  215.042   8.5835  219.076   4.8806 -4.033905 9.874025 
1 1 1  -11    3   12 o   40.816   1.6419   15.977   1.1332   18.238   2.4195   15.342   1.2826   42.520   2.8452   39.111   1.6397 3.408226 3.283855 
1 1 1  -11    3   13 o   26.353   2.0085   6.8521   0.8712   7.3492   1.9021   6.7201   0.9801   26.854   3.5417   25.852   1.8955 1.001184 4.017011 
1 1 1  -11    3   14 o   35.342   1.6185   12.848   1.1143   11.613   1.7375   13.711   1.4523   33.821   2.5687   36.863   1.9699 -3.042404 3.237090 
1 1 1  -11    3   15 o   12.103   2.7622   1.3828   0.7890   2.1713   1.1867   0.7578   1.0564   14.215   4.0039   9.9915   3.8064 4.223828 5.524498 
1 1 1  -11    3   16 o   24.495   1.5604   6.0114   0.7562   6.8143   1.1798   5.4514   0.9852   25.844   2.2825   23.146   2.1283 2.698629 3.120791 
1 1 1  -11    3   17 f   34.763   1.5694   0.0000   0.0000  ?   ?    12.253   1.0911  ?   ?    34.763   1.5694      ?      ? 
1 1 1  -11    3   18 o   8.8231   2.2052   0.7932   0.5644  -3.1872   1.7304   1.2671   0.5971   6.9582   3.4315   10.688   2.7708 -3.729878 4.410450 
1 1 1  -11    3   19 o   5.3566   1.7650  -0.5682   0.4710  -0.9322   0.6833  -0.2387   0.6501   4.8870   2.3550   5.8263   2.6298 -0.9393487 3.530088 
1 1 1  -11    4    1 o   68.281   1.9229   47.827   2.3840   44.250   4.3322   49.381   2.8551   66.358   3.2642   70.205   2.0334 -3.846687 3.845784 
1 1 1  -11    4    2 o  123.883   2.7759  159.927   6.3256  140.022   11.053  169.622   7.7137  117.773   4.6926  129.992   2.9670 -12.21925 5.551871 
1 1 1  -11    4    3 o  185.967   4.1175  357.262   13.669  335.434   25.600  365.966   16.166  181.326   7.0591  190.609   4.2407 -9.283127 8.234956 
1 1 1  -11    4    4 o   61.885   1.8890   36.252   2.0034   42.641   4.2239   34.398   2.2756   65.165   3.2409   58.606   1.9415 6.559135 3.777936 
1 1 1  -11    4    5 o  129.125   5.1068   0.0000   0.0000  ?   ?   168.459   13.188  ?   ?   129.125   5.1068      ?      ? 
1 1 1  -11    4    6 o  130.850   3.6400   0.0000   0.0000  ?   ?   172.153   9.5259  ?   ?   130.850   3.6400      ?      ? 
1 1 1  -11    4    7 o   86.382   2.1811   75.942   3.6337   70.924   5.8794   79.044   4.6222   83.989   3.5001   88.774   2.6034 -4.784744 4.362115 
1 1 1  -11    4    8 o   38.139   2.0451   15.757   1.3245   12.371   2.5470   17.012   1.5507   35.066   3.6317   41.211   1.8813 -6.145622 4.090111 
1 1 1  -11    4    9 o   42.556   1.8534   18.580   1.3466   17.394   2.7027   18.972   1.5531   41.592   3.2490   43.520   1.7843 -1.928734 3.706757 
1 1 1  -11    4   10 o  103.915   2.3973  108.559   4.3207  109.171   8.6241  108.353   4.9925  103.925   4.1492  103.905   2.4024 0.2027893E-01 4.794504 
1 1 1  -11    4   11 o   50.987   1.6371   25.740   1.4459   26.838   2.9190   25.383   1.6645   51.646   2.8259   50.328   1.6536 1.318268 3.274170 
1 1 1  -11    4   12 o   24.668   2.3028   6.0259   0.9365   6.4023   2.0355   5.9248   1.0548   25.063   4.0608   24.274   2.1727 0.7884426 4.605529 
1 1 1  -11    4   13 o   92.079   2.1698   83.835   3.3490   90.109   7.1295   82.059   3.7935   93.880   3.7971   90.277   2.1011 3.602959 4.339657 
1 1 1  -11    4   14 o   32.189   1.5588   10.526   0.9174   10.376   1.6735   10.591   1.0969   31.947   2.6191   32.432   1.6911 -0.4846001 3.117623 
1 1 1  -11    4   15 o   42.728   1.4776   18.823   1.2256   16.948   1.9266   20.098   1.5885   40.834   2.3591   44.623   1.7799 -3.788940 2.955214 
1 1 1  -11    4   16 o   39.362   1.4364   15.764   1.0564   15.732   1.8579   15.779   1.2843   39.215   2.3689   39.510   1.6252 -0.2952957 2.872794 
1 1 1  -11    4   17 o   10.900   2.5265   1.2776   0.6377   0.9329   1.0608   1.4726   0.7981   10.215   3.8351   11.585   3.2901 -1.369583 5.052993 
1 1 1  -11    4   18 o   7.7730   2.0163   0.4242   0.4953  -0.8943   0.9002   0.9967   0.5932   5.9948   2.8300   9.5513   2.8729 -3.556482 4.032691 
1 1 1  -11    4   19 o   6.1366   1.9220  -0.1697   0.4808  -0.5738   0.7306   0.1392   0.6387   5.6277   2.6299   6.6454   2.8036 -1.017724 3.844092 
1 1 1  -11    5    1 o   53.269   1.9051   28.371   1.8004   28.691   3.4781   28.254   2.1043   53.433   3.2547   53.106   1.9812 0.3266068 3.810261 
1 1 1  -11    5    2 o  144.514   3.2193  216.213   8.3941  197.918   15.354  224.011   10.025  139.737   5.4940  149.292   3.3574 -9.554672 6.438698 
1 1 1  -11    5    3 o   94.647   2.2549   91.826   3.8290   85.715   7.1140   94.319   4.5432   92.290   3.8542   97.004   2.3417 -4.714172 4.509808 
1 1 1  -11    5    4 o  103.552   2.5419  109.823   5.1464   96.143   7.8536  120.118   6.8130   97.726   4.0182  109.378   3.1144 -11.65271 5.083837 
1 1 1  -11    5    5 o   66.106   2.4013   43.654   3.1648   47.252   4.7097   40.691   4.2734   68.571   3.4342   63.640   3.3574 4.930912 4.802698 
1 1 1  -11    5    6 o   91.968   2.1876   85.140   3.5070   84.508   6.9284   85.358   4.0664   91.645   3.7800   92.292   2.2030 -0.6473389 4.375120 
1 1 1  -11    5    7 o   74.177   2.3687   0.0000   0.0000  ?   ?    55.163   3.5141  ?   ?    74.177   2.3687      ?      ? 
1 1 1  -11    5    8 o  114.087   2.6083  131.809   5.2118  129.284   10.187  132.704   6.0658  113.164   4.5009  115.009   2.6371 -1.844734 5.216533 
1 1 1  -11    5    9 o   77.252   1.9193   62.142   2.6852   54.554   4.8273   65.542   3.2312   73.637   3.2777   80.866   1.9978 -7.229149 3.838607 
1 1 1  -11    5   10 o   94.637   2.3600   88.822   4.1229   93.822   7.5256   86.677   4.9283   96.386   3.9039   92.888   2.6528 3.497124 4.719931 
1 1 1  -11    5   11 o   95.149   2.2379   90.214   3.6249   93.358   7.4885   89.252   4.1426   96.015   3.8996   94.283   2.1969 1.731239 4.475877 
1 1 1  -11    5   12 o   78.340   1.9090   61.237   2.5589   63.312   5.2450   60.589   2.9314   79.017   3.3189   77.663   1.8873 1.353401 3.817979 
1 1 1  -11    5   13 o   45.049   1.5687   19.401   1.1766   22.397   2.5736   18.609   1.3230   47.043   2.7354   43.056   1.5363 3.986431 3.137321 
1 1 1  -11    5   14 o   34.751   1.5275   12.092   0.9493   12.492   1.8180   11.942   1.1130   35.056   2.5930   34.447   1.6156 0.6084862 3.055090 
1 1 1  -11    5   15 o   57.387   1.5989   33.870   1.7760   31.749   2.8484   35.219   2.2716   55.774   2.5535   59.001   1.9251 -3.227005 3.197898 
1 1 1  -11    5   16 o   22.795   1.8840   5.6512   0.7100   4.8273   1.4438   5.9140   0.8154   21.427   3.3692   24.163   1.6873 -2.736216 3.768097 
1 1 1  -11    5   17 o   38.208   1.3142   15.115   0.8637   14.572   1.7211   15.299   0.9986   37.517   2.2938   38.899   1.2835 -1.382099 2.628459 
1 1 1  -11    5   18 o   32.609   1.1085   11.064   0.6846   10.194   1.1463   11.547   0.8534   31.474   1.8211   33.745   1.2646 -2.271191 2.217058 
1 1 1  -11    5   19 o   7.4402   2.8403   0.0000   0.0000  ?   ?    0.4651   0.5892  ?   ?    7.4402   2.8403      ?      ? 
1 1 1  -11    6    1 o   44.720   2.0496   20.280   1.6313   19.637   3.1006   20.526   1.9182   44.184   3.5088   45.257   2.1192 -1.073696 4.099102 
1 1 1  -11    6    2 o   19.474   3.4991   4.3895   1.3650   1.9139   2.6760   5.2600   1.5869   16.076   6.0777   22.871   3.4692 -6.794849 6.998114 
1 1 1  -11    6    3 o  177.728   3.9677  323.428   12.390  313.773   23.997  326.938   14.467  175.295   6.8448  180.161   4.0150 -4.865936 7.935446 
1 1 1  -11    6    4 f   56.323   2.3902   31.827   2.6864   31.099   3.6607   32.677   3.9546   55.634   3.2900   57.013   3.4682 -1.379059 4.780440 
1 1 1  -11    6    5 o   71.509   2.0945   52.949   2.9013   40.599   4.2950   63.314   3.9348   63.556   3.3789   79.462   2.4759 -15.90600 4.188933 
1 1 1  -11    6    6 f  129.327   5.0964  169.233   13.182  169.233   13.182  ?   ?   129.327   5.0964  ?   ?       ?      ? 
1 1 1  -11    6    7 o   51.630   1.8608   27.539   1.8648   21.648   2.7785   32.368   2.5156   46.431   2.9920   56.828   2.2133 -10.39654 3.721696 
1 1 1  -11    6    9 o   84.496   2.0468   73.798   3.1162   66.963   5.7030   76.707   3.7208   81.530   3.4975   87.463   2.1271 -5.933372 4.093531 
1 1 1  -11    6   10 o  153.912   3.4765  240.055   9.2228  242.385   18.566  239.291   10.627  153.765   6.0373  154.059   3.4489 -0.2945557 6.952948 
1 1 1  -11    6   11 o   26.468   2.6158   7.8218   1.0483   6.1919   2.2462   8.2757   1.1853   24.225   4.8071   28.711   2.0643 -4.486065 5.231589 
1 1 1  -11    6   12 o   66.768   1.7401   44.968   1.9909   44.931   4.0382   44.979   2.2884   66.606   3.0314   66.931   1.7095 -0.3247681 3.480205 
1 1 1  -11    6   13 o   91.799   2.1538   85.505   3.4127   85.901   6.8479   85.375   3.9363   91.567   3.7393   92.030   2.1386 -0.4634094 4.307655 
1 1 1  -11    6   14 o   66.042   1.6402   45.828   1.9754   39.980   3.4967   48.569   2.3940   62.642   2.7910   69.442   1.7237 -6.800102 3.280383 
1 1 1  -11    6   15 o   7.2227   2.3481  -0.6498   0.6823  -0.3574   1.3142  -0.7577   0.7983   8.6020   3.8167   5.8433   2.7361 2.758754 4.696106 
1 1 1  -11    6   16 o   26.322   1.6843   7.0326   0.7379   7.3059   1.5689   6.9550   0.8361   26.441   2.9667   26.202   1.5955 0.2386589 3.368532 
1 1 1  -11    6   17 o   18.352   2.1355   3.7695   0.5926   3.3822   1.3195   3.8674   0.6632   17.228   3.9170   19.475   1.7028 -2.247570 4.271092 
1 1 1  -11    6   18 o   14.836   2.0609   2.3842   0.4793   2.4502   1.0864   2.3682   0.5341   14.495   3.7273   15.177   1.7596 -0.6815147 4.121804 
1 1 1  -11    6   19 o   9.6159   2.1356   1.0620   0.4679   0.5774   0.8420   1.2786   0.5629   8.5075   3.3586   10.724   2.6388 -2.216690 4.271238 
1 1 1  -11    7    1 o  156.032   3.5214  247.906   9.5773  244.087   18.851  249.235   11.119  154.713   6.0923  157.350   3.5333 -2.637131 7.042707 
1 1 1  -11    7    2 o  102.898   2.4350  108.206   4.4477  102.672   8.4415  110.333   5.2329  100.911   4.1827  104.885   2.4946 -3.974190 4.870075 
1 1 1  -11    7    3 o  137.990   3.0799  197.880   7.7336  177.681   13.869  206.995   9.3165  132.457   5.2353  143.523   3.2456 -11.06560 6.159769 
1 1 1  -11    7    4 o  192.452   4.2627  384.912   14.724  357.094   27.231  396.406   17.504  186.694   7.2929  198.210   4.4154 -11.51680 8.525382 
1 1 1  -11    7    5 o  113.151   2.6232  129.232   5.1785  128.046   10.208  129.643   6.0091  112.625   4.5321  113.677   2.6430 -1.052757 5.246445 
1 1 1  -11    7    6 o   22.136   4.2633   5.0928   1.9224   4.7406   2.5343   5.5699   2.9502   21.261   5.8004   23.011   6.2496 -1.749525 8.526570 
1 1 1  -11    7    7 o  138.177   3.3324  190.308   8.5174  200.022   15.466  186.079   10.204  140.405   5.5076  135.949   3.7530 4.455597 6.664716 
1 1 1  -11    7    8 o   42.689   1.8352   18.334   1.4955   18.155   2.5176   18.431   1.8590   42.503   2.9617   42.874   2.1680 -0.3710175 3.670374 
1 1 1  -11    7    9 o   53.945   2.0515   0.0000   0.0000  ?   ?    29.179   2.2134  ?   ?    53.945   2.0515      ?      ? 
1 1 1  -11    7   10 o   55.422   1.7908   31.831   1.9156   23.053   2.7769   39.800   2.6461   47.862   2.9010   62.983   2.1006 -15.12052 3.581649 
1 1 1  -11    7   11 o   74.302   1.8893   55.089   2.3836   56.659   4.9356   54.612   2.7221   74.838   3.2975   73.766   1.8451 1.072098 3.778608 
1 1 1  -11    7   12 o  105.329   2.4435  111.885   4.3892  114.926   9.0109  110.940   5.0257  105.779   4.2593  104.879   2.3959 0.9004288 4.886934 
1 1 1  -11    7   13 o  142.074   3.3027  210.054   8.0486  211.843   16.230  209.471   9.2686  140.918   5.7587  143.229   3.2356 -2.310745 6.605431 
1 1 1  -11    7   14 o   27.649   1.8055   7.8889   0.8688   7.5039   1.6979   8.0254   1.0112   27.077   3.1353   28.221   1.7916 -1.143984 3.611068 
1 1 1  -11    7   15 o   22.156   2.0449   4.8273   0.7593   5.4771   1.6332   4.6482   0.8577   22.901   3.5659   21.410   2.0030 1.490593 4.089892 
1 1 1  -11    7   16 o   29.697   1.5022   8.8606   0.7418   9.3575   1.5871   8.7217   0.8391   30.024   2.6431   29.370   1.4285 0.6544285 3.004416 
1 1 1  -11    7   17 o   35.606   1.3579   13.665   0.8312   11.573   1.5980   14.441   0.9733   33.411   2.3914   37.801   1.2874 -4.390285 2.715862 
1 1 1  -11    7   18 o   10.904   2.1951   1.4568   0.4763   0.7495   1.0673   1.6327   0.5323   9.5034   3.7719   12.305   2.2463 -2.801128 4.390156 
1 1 1  -11    7   19 o   11.143   1.9718   1.6016   0.4398   0.6127   0.9107   1.9024   0.5022   8.7457   3.4802   13.539   1.8547 -4.793750 3.943525 
1 1 1  -11    8    1 o  230.233   5.2376  547.321   20.813  547.400   41.589  547.295   24.040  228.376   9.1053  232.090   5.1790 -3.714264 10.47517 
1 1 1  -11    8    2 o   98.148   2.3734   96.907   4.0276   96.886   8.0671   96.914   4.6485   97.996   4.1160   98.301   2.3644 -0.3044510 4.746803 
1 1 1  -11    8    3 o   37.950   2.4324   15.744   1.5282   12.211   3.0356   16.943   1.7686   34.784   4.3635   41.116   2.1508 -6.331600 4.864726 
1 1 1  -11    8    4 o   85.549   2.1387   74.985   3.2420   70.274   6.1517   76.796   3.8147   83.563   3.6809   87.536   2.1789 -3.972641 4.277445 
1 1 1  -11    8    5 o  123.963   2.8024  158.968   6.2975  144.725   11.415  165.200   7.5504  119.659   4.7699  128.267   2.9432 -8.608032 5.604870 
1 1 1  -11    8    6 o   33.868   2.3875   10.686   1.5120   13.974   2.7992   9.3317   1.7967   37.254   3.7570   30.483   2.9471 6.770561 4.774930 
1 1 1  -11    8    7 o  112.013   4.5112  126.871   10.106  126.871   10.106  ?   ?   112.013   4.5112  ?   ?       ?      ? 
1 1 1  -11    8    8 o   59.088   1.9619   33.076   2.0852   39.701   4.0908   30.750   2.4237   62.805   3.2568   55.371   2.1886 7.433338 3.923852 
1 1 1  -11    8    9 o   98.973   2.5231   95.062   4.4802  107.345   8.7138   90.649   5.2234  102.981   4.2308   94.965   2.7502 8.015694 5.046126 
1 1 1  -11    8   10 o   34.018   2.3198   0.0000   0.0000  ?   ?    11.626   1.5783  ?   ?    34.018   2.3198      ?      ? 
1 1 1  -11    8   11 o   27.920   2.3903   0.0000   0.0000  ?   ?    7.8504   1.3347  ?   ?    27.920   2.3903      ?      ? 
1 1 1  -11    8   12 o   83.678   2.0417   71.504   2.9363   69.779   5.8887   72.075   3.3874   82.722   3.5593   84.634   2.0012 -1.911499 4.083311 
1 1 1  -11    8   13 o  102.271   2.4039  107.055   4.2272  108.149   8.5251  106.698   4.8678  101.922   4.1822  102.619   2.3718 -0.6969910 4.807884 
1 1 1  -11    8   14 o   76.894   1.8658   61.226   2.5392   57.958   4.8273   62.476   2.9857   75.117   3.2132   78.670   1.8976 -3.552948 3.731654 
1 1 1  -11    8   15 o   25.038   1.8284   5.7211   0.7594   7.7546   1.7217   5.2301   0.8461   27.352   3.1474   22.725   1.8616 4.627247 3.656723 
1 1 1  -11    8   16 o   27.358   1.6663   7.2695   0.8381   8.8593   1.5840   6.6514   0.9877   29.185   2.7137   25.532   1.9342 3.653795 3.332506 
1 1 1  -11    8   17 o   21.076   1.9648   5.1142   0.6210   4.1372   1.3371   5.3829   0.7012   19.157   3.6217   22.995   1.5247 -3.838190 3.929608 
1 1 1  -11    8   18 o   18.075   2.0267   4.2793   0.5153   2.5653   1.1307   4.7286   0.5789   14.617   3.8240   21.534   1.3441 -6.916154 4.053319 
1 1 1  -11    8   19 o   8.7057   2.1823   0.8150   0.4600   0.4270   0.9289   0.9411   0.5294   8.2506   3.4251   9.1607   2.7053 -0.9101429 4.364667 
1 1 1  -11    9    1 o   53.086   2.0816   28.398   1.8843   28.218   3.8463   28.454   2.1614   52.898   3.6356   53.273   2.0286 -0.3745575 4.163273 
1 1 1  -11    9    2 o   67.217   2.0227   46.278   2.3716   43.600   4.6169   47.238   2.7642   65.788   3.5089   68.646   2.0133 -2.858200 4.045463 
1 1 1  -11    9    3 o   87.710   2.2087   77.155   3.3478   77.731   6.7241   76.965   3.8602   87.808   3.8289   87.612   2.2030 0.1962585 4.417432 
1 1 1  -11    9    4 o   67.447   2.0774   44.705   2.5908   48.304   4.7406   43.173   3.0937   69.286   3.4211   65.609   2.3577 3.676392 4.154808 
1 1 1  -11    9    5 o  116.171   2.6797  137.461   5.4654  132.905   10.601  139.111   6.3784  114.629   4.6243  117.714   2.7093 -3.085114 5.359475 
1 1 1  -11    9    6 o   88.325   2.2213   77.189   3.3283   80.857   6.9346   76.091   3.7938   89.538   3.8724   87.112   2.1776 2.425888 4.442655 
1 1 1  -11    9    7 o  132.875   3.7327  179.555   9.9193  181.085   14.092  178.052   13.965  133.436   5.2804  132.315   5.2772 1.120651 7.465368 
1 1 1  -11    9    8 o  190.541   4.3368  366.712   14.003  382.159   29.078  362.048   15.978  191.910   7.5760  189.172   4.2231 2.737427 8.673515 
1 1 1  -11    9    9 o   70.331   1.9030   50.075   2.2993   49.077   4.6261   50.403   2.6497   69.762   3.3157   70.900   1.8686 -1.138481 3.805972 
1 1 1  -11    9   10 o   44.589   1.8869   21.103   1.3895   18.105   2.8518   22.036   1.5911   42.304   3.3706   46.874   1.6973 -4.569416 3.773810 
1 1 1  -11    9   11 o   80.490   2.0411   66.992   3.2114   55.668   4.7932   76.214   4.3258   74.061   3.2360   86.919   2.4884 -12.85742 4.082148 
1 1 1  -11    9   12 o   28.430   2.0867   0.0000   0.0000  ?   ?    8.1429   1.1865  ?   ?    28.430   2.0867      ?      ? 
1 1 1  -11    9   13 o   39.910   2.7955   0.0000   0.0000  ?   ?    16.233   2.2314  ?   ?    39.910   2.7955      ?      ? 
1 1 1  -11    9   14 o   8.4138   2.6458  -0.0920   0.7649  -1.4630   1.8108   0.2058   0.8439   8.9249   4.1590   7.9026   3.2716 1.022268 5.291608 
1 1 1  -11    9   15 o   29.952   1.6806   9.1022   0.8225   9.3142   1.7889   9.0454   0.9262   29.975   2.9839   29.929   1.5473 0.4683876E-01 3.361225 
1 1 1  -11    9   16 o   21.569   3.0338   5.2291   1.2185   5.2481   1.5005   5.1924   2.0881   22.191   3.3808   20.947   5.0384 1.244593 6.067523 
1 1 1  -11    9   17 o   30.380   1.4437   9.4541   0.7133   9.8155   1.5617   9.3588   0.8017   30.413   2.5675   30.348   1.3209 0.6588364E-01 2.887404 
1 1 1  -11    9   18 o   6.3045   2.0455  -0.1500   0.4518  -0.6238   1.1378  -0.0613   0.4923   7.1947   3.3311   5.4144   2.3749 1.780355 4.090992 
1 1 1  -11   10    1 o   52.156   1.8301   26.938   1.8947   23.245   2.5193   31.747   2.8747   48.097   2.6189   56.215   2.5569 -8.117374 3.660128 
1 1 1  -11   10    2 o  116.129   2.3649  134.955   5.4674  127.209   7.3188  144.737   8.2243  112.404   3.2556  119.853   3.4310 -7.449265 4.729716 
1 1 1  -11   10    3 o  101.789   2.1418  104.197   4.3601  104.627   6.1826  103.772   6.1499  101.998   3.0308  101.581   3.0271 0.4168777 4.283530 
1 1 1  -11   10    4 o   34.275   2.8010   12.100   1.8349   10.988   3.0044   12.762   2.3173   32.941   4.5602   35.609   3.2538 -2.668060 5.602076 
1 1 1  -11   10    5 o   16.614   3.6656   3.0045   1.3703   0.4023   2.8855   3.7622   1.5570   14.303   5.9932   18.924   4.2223 -4.620783 7.331184 
1 1 1  -11   10    6 o  113.439   2.6524  129.525   5.2130  130.398   10.422  129.234   6.0202  113.447   4.5933  113.432   2.6537 0.1511383E-01 5.304755 
1 1 1  -11   10    7 o   64.971   1.9904   42.755   2.4661   41.341   4.1341   43.536   3.0727   64.078   3.2258   65.864   2.3326 -1.785721 3.980853 
1 1 1  -11   10    8 o  105.948   3.0647  112.933   6.4549  106.324   8.5808  121.548   9.7969  102.453   4.1877  109.443   4.4758 -6.990387 6.129371 
1 1 1  -11   10    9 o   68.170   1.8677   45.988   2.1549   48.242   4.5055   45.320   2.4538   69.121   3.2591   67.218   1.8253 1.903862 3.735394 
1 1 1  -11   10   10 o   57.038   1.7417   33.315   1.7247   31.687   3.3884   33.884   2.0036   55.973   3.0268   58.102   1.7242 -2.129654 3.483457 
1 1 1  -11   10   11 o   74.779   2.0540   53.660   2.7186   63.157   5.4492   50.514   3.1368   78.752   3.4598   70.807   2.2151 7.944611 4.108092 
1 1 1  -11   10   12 o   82.603   2.1589   68.460   3.2970   72.502   5.9970   66.709   3.9470   84.032   3.5682   81.173   2.4312 2.859108 4.317759 
1 1 1  -11   10   13 o   10.142   2.7734   0.6665   0.8533  -1.3761   1.7397   1.3136   0.9792   8.8469   4.1048   11.437   3.7305 -2.589908 5.546705 
1 1 1  -11   10   14 o   17.698   2.7586   0.0000   0.0000  ?   ?    3.2131   0.9764  ?   ?    17.698   2.7586      ?      ? 
1 1 1  -11   10   16 o   29.802   1.6723   9.0000   0.9432   9.9207   1.6530   8.5555   1.1486   30.744   2.6884   28.860   1.9899 1.883738 3.344697 
1 1 1  -11   10   17 o   14.963   2.3738   2.7861   0.5879   1.9294   1.3250   2.9961   0.6560   12.891   4.3396   17.035   1.9255 -4.144343 4.747624 
1 1 1  -11   10   18 o   5.6564   1.9087  -0.5077   0.4462  -0.7696   1.0660  -0.4520   0.4913   6.7620   3.1655   4.5508   2.1337 2.211219 3.817446 
1 1 1  -11   11    1 o   86.839   1.9651   75.711   3.4081   72.604   4.6681   79.259   4.9872   84.942   2.7478   88.737   2.8101 -3.794846 3.930300 
1 1 1  -11   11    2 o   44.673   2.0032   19.994   1.7843   22.336   2.6072   17.930   2.4472   47.131   2.7659   42.215   2.8984 4.915222 4.006383 
1 1 1  -11   11    3 o   32.318   2.6204   10.524   1.6917   11.279   2.4441   9.8290   2.3439   33.434   3.6551   31.202   3.7560 2.231562 5.240893 
1 1 1  -11   11    4 o   77.122   2.6162   59.747   4.0354   59.747   4.0354  ?   ?    77.122   2.6162  ?   ?       ?      ? 
1 1 1  -11   11    5 o   99.557   2.1031   99.701   4.1873   98.763   5.9253  100.636   5.9183   99.086   2.9899  100.027   2.9583 -0.9412689 4.206121 
1 1 1  -11   11    6 o  174.670   4.2061  311.909   13.814  310.685   16.878  314.392   24.044  174.863   4.8261  174.476   6.8902 0.3867950 8.412271 
1 1 1  -11   11    7 o   92.524   2.3739   86.341   4.1674   86.303   7.1202   86.360   5.1397   92.385   3.8536   92.663   2.7734 -0.2777939 4.747791 
1 1 1  -11   11    8 o   24.601   2.8992   5.9387   1.2231   6.9067   2.4526   5.6183   1.4111   25.592   4.9691   23.610   2.9883 1.982485 5.798432 
1 1 1  -11   11    9 o   85.560   2.2609   72.927   3.5849   77.082   6.4952   71.106   4.2990   87.108   3.7282   84.012   2.5586 3.096672 4.521724 
1 1 1  -11   11   10 o   73.827   1.9253   54.147   2.3973   56.875   5.0346   53.347   2.7262   74.800   3.3654   72.853   1.8711 1.946938 3.850529 
1 1 1  -11   11   11 o   34.698   2.0172   11.564   1.1164   13.300   2.5841   11.165   1.2379   36.079   3.5812   33.317   1.8578 2.761856 4.034399 
1 1 1  -11   11   12 o   13.107   3.1840   1.7145   0.9345   1.0382   1.9752   1.9095   1.0607   12.819   5.1176   13.395   3.7895 -0.5764427 6.367941 
1 1 1  -11   11   13 o   16.237   3.0621   2.3367   0.8782   4.1125   1.9083   1.8596   0.9891   19.285   4.9286   13.189   3.6352 6.096716 6.124219 
1 1 1  -11   11   14 o   8.2865   2.6823  -0.4949   0.7770  -0.4187   1.8084  -0.5121   0.8604   10.053   4.4667   6.5201   2.9711 3.532702 5.364573 
1 1 1  -11   11   15 o   19.643   2.6184   5.1422   0.7832   2.7286   1.6954   5.7970   0.8831   15.431   4.8988   23.855   1.8509 -8.423552 5.236759 
1 1 1  -11   11   16 o   13.921   2.8818   0.0000   0.0000  ?   ?    2.1079   0.7752  ?   ?    13.921   2.8818      ?      ? 
1 1 1  -11   11   17 o   5.5800   2.5728   0.0000   0.0000  ?   ?   -0.4381   0.6697  ?   ?    5.5800   2.5728      ?      ? 
1 1 1  -11   11   18 o   7.1090   2.1984  -0.0311   0.4757   0.4211   1.0812  -0.1396   0.5297   8.7835   3.6738   5.4345   2.4158 3.348970 4.396873 
1 1 1  -11   12    1 o   85.829   1.9718   74.268   3.3835   74.338   4.8512   74.201   4.7215   85.860   2.8251   85.799   2.7515 0.6101227E-01 3.943590 
1 1 1  -11   12    2 o   62.552   2.6390   39.368   3.3015   39.368   3.3015  ?   ?    62.552   2.6390  ?   ?       ?      ? 
1 1 1  -11   12    3 o   67.719   1.8479   45.401   2.4833   52.543   3.8037   40.096   3.2783   72.287   2.6310   63.151   2.5956 9.135620 3.695832 
1 1 1  -11   12    4 o  101.929   2.1490  103.663   4.3542   96.287   5.7818  113.328   6.6180   97.798   2.9560  106.060   3.1199 -8.261932 4.297904 
1 1 1  -11   12    5 o   51.411   1.8550   26.517   1.9044   27.535   2.7877   25.626   2.6079   52.330   2.6635   50.492   2.5825 1.837814 3.709937 
1 1 1  -11   12    6 o   44.834   2.1911   19.045   1.8950   15.891   2.3329   25.161   3.2491   39.724   2.9364   49.944   3.2528 -10.22038 4.382144 
1 1 1  -11   12    7 o   75.285   1.7898   56.966   2.6931   55.717   3.7274   58.330   3.8955   74.427   2.5041   76.143   2.5580 -1.715935 3.579623 
1 1 1  -11   12    8 o   63.488   2.4450   40.579   3.1045   40.579   3.1045  ?   ?    63.488   2.4450  ?   ?       ?      ? 
1 1 1  -11   12    9 o   45.022   2.5696   20.631   2.3081   20.466   3.1501   20.822   3.3915   44.855   3.5114   45.189   3.7525 -0.3339272 5.139241 
1 1 1  -11   12   10 o   14.135   3.5925   1.4059   1.0854   2.8453   2.4424   1.0517   1.2116   17.046   5.8870   11.224   4.1190 5.821764 7.184928 
1 1 1  -11   12   11 o   21.908   2.9038   4.6242   1.0619   5.9629   2.2750   4.2513   1.2008   23.386   5.0091   20.429   2.9388 2.956860 5.807523 
1 1 1  -11   12   12 o   41.365   1.7424   17.710   1.2327   16.666   2.4653   18.057   1.4233   40.378   3.0528   42.351   1.6804 -1.973293 3.484723 
1 1 1  -11   12   13 o   29.948   1.9990   9.3593   1.0163   8.8964   2.0550   9.5091   1.1693   29.242   3.5138   30.655   1.9071 -1.413029 3.997983 
1 1 1  -11   12   14 o   26.038   1.9971   6.6142   0.8357   7.7082   1.9133   6.3563   0.9290   27.049   3.5367   25.028   1.8559 2.020742 3.994103 
1 1 1  -11   12   15 o   34.241   1.5689   12.066   0.9266   12.016   1.8529   12.083   1.0700   33.955   2.7285   34.527   1.5496 -0.5715065 3.137810 
1 1 1  -11   12   16 o   27.413   1.6786   7.5651   0.7678   8.5220   1.6527   7.3017   0.8671   28.120   2.9387   26.707   1.6233 1.412968 3.357283 
1 1 1  -11   12   17 o   14.845   3.3624   2.7732   1.1200   2.3044   1.4584   3.4472   1.7486   13.560   4.5528   16.130   4.9491 -2.570661 6.724707 
1 1 1  -11   12   18 o   11.842   2.2052   1.5764   0.4809   1.7090   0.9614   1.5321   0.5554   11.925   3.6720   11.759   2.4429 0.1652727 4.410338 
1 1 1  -11   13    1 o   67.901   1.8735   46.584   2.5418   44.867   3.6279   48.239   3.5622   66.654   2.7214   69.148   2.5758 -2.494751 3.747097 
1 1 1  -11   13    2 o   43.823   2.1489   19.637   1.8529   17.899   2.8098   20.976   2.4648   42.038   3.3420   45.608   2.7022 -3.570362 4.297790 
1 1 1  -11   13    3 o   59.792   1.8522   35.723   2.2062   39.524   3.2982   32.645   2.9680   62.645   2.6324   56.938   2.6064 5.707809 3.704423 
1 1 1  -11   13    4 f   51.961   1.9442   26.972   2.0056   22.757   2.7152   32.033   2.9753   47.515   2.8572   56.406   2.6374 -8.890953 3.888391 
1 1 1  -11   13    5 o  152.055   3.0105  234.726   9.1383  225.708   12.472  245.179   13.428  148.954   4.1866  155.156   4.3272 -6.201889 6.020974 
1 1 1  -11   13    7 o  149.864   2.9700  228.614   8.8794  239.554   13.132  219.400   12.052  153.089   4.2890  146.638   4.1095 6.451004 5.939984 
1 1 1  -11   13    8 o  109.933   2.2570  122.553   4.9610  123.748   7.1155  121.423   6.9204  110.440   3.2214  109.426   3.1622 1.013985 4.514078 
1 1 1  -11   13    9 o   97.713   2.0523   96.718   4.0101   96.924   5.7238   96.520   5.6199   97.805   2.9262   97.622   2.8784 0.1833649 4.104571 
1 1 1  -11   13   10 o  122.863   3.5716  157.881   8.7553  152.554   11.904  164.158   12.922  120.747   4.9294  124.979   5.1698 -4.231987 7.143197 
1 1 1  -11   13   11 f   22.211   2.6950   3.9852   1.0251   8.1507   2.2428   2.8852   1.1525   28.003   4.0046   16.419   3.6077 11.58390 5.390049 
1 1 1  -11   13   12 o   26.491   2.3191   7.0823   1.0760   7.5287   2.1373   6.9308   1.2454   26.859   3.9788   26.123   2.3837 0.7361355 4.638194 
1 1 1  -11   13   13 o   73.016   2.0043   53.799   2.7306   57.803   4.8953   51.991   3.2899   74.602   3.2810   71.429   2.3029 3.173660 4.008519 
1 1 1  -11   13   14 o   54.985   1.6177   31.525   1.5353   30.177   3.0350   31.988   1.7798   53.790   2.8211   56.179   1.5841 -2.389030 3.235443 
1 1 1  -11   13   15 o   10.872   2.8707   1.1081   0.7482   0.9525   1.6116   1.1508   0.8448   11.307   4.5779   10.437   3.4651 0.8703241 5.741421 
1 1 1  -11   13   16 o   16.971   2.5208   3.7332   0.6995   2.3638   1.5125   4.1057   0.7889   14.019   4.6366   19.924   1.9799 -5.904595 5.041589 
1 1 1  -11   13   17 o   20.422   2.1309   3.9106   0.7834   7.1109   1.4828   2.6714   0.9227   25.509   2.9065   15.334   3.1170 10.17454 4.261837 
1 1 1  -11   14    1 o   65.686   2.5979   44.191   3.3997   40.444   4.8613   47.778   4.7561   62.880   3.8655   68.492   3.4720 -5.611912 5.195893 
1 1 1  -11   14    2 o   28.399   2.9251   8.2890   1.6548   7.9152   2.4153   8.6197   2.2716   27.758   4.3507   29.041   3.9111 -1.283138 5.850214 
1 1 1  -11   14    3 o   52.368   2.5175   29.340   2.3828   31.738   2.8908   24.257   4.2084   56.089   2.5770   48.647   4.3254 7.441303 5.034913 
1 1 1  -11   14    4 o  161.535   3.2110  267.612   10.366  273.421   14.999  262.300   14.344  163.160   4.5964  159.909   4.4850 3.251648 6.421991 
1 1 1  -11   14    5 o   58.287   1.7739   33.841   2.0543   37.961   3.1323   30.731   2.7212   61.355   2.5526   55.219   2.4640 6.135807 3.547871 
1 1 1  -11   14    6 o   71.521   2.1645   50.908   2.9639   48.818   3.6596   54.895   5.0532   69.542   2.6312   73.500   3.4375 -3.958534 4.328962 
1 1 1  -11   14    7 o   33.937   2.3389   11.555   1.5722   12.758   2.4362   10.696   2.0582   35.410   3.4400   32.465   3.1699 2.944942 4.677850 
1 1 1  -11   14    8 o   59.363   1.7057   35.406   2.0176   37.268   3.0119   33.891   2.7173   60.757   2.4787   57.968   2.3438 2.788937 3.411325 
1 1 1  -11   14    9 o   37.530   1.9414   14.246   1.4506   14.641   2.1693   13.926   1.9510   37.979   2.8559   37.081   2.6307 0.8972244 3.882892 
1 1 1  -11   14   10 o   42.562   1.7115   18.485   1.4460   16.094   2.0615   20.800   2.0288   39.793   2.5903   45.331   2.2377 -5.538464 3.422977 
1 1 1  -11   14   11 o   13.470   3.9322   0.8440   1.7176   1.5014   2.1299  -0.3788   2.9047   13.922   5.3782   13.018   5.7381 0.9038572 7.864466 
1 1 1  -11   14   12 o   7.5255   2.5940  -2.3710   0.9997  -1.3442   1.9779  -2.7234   1.1587   9.5323   4.4052   5.5188   2.7404 4.013471 5.187994 
1 1 1  -11   14   13 o   28.087   2.0918   7.4762   1.0040   9.6081   2.1549   6.8852   1.1347   30.195   3.5684   25.979   2.1838 4.215965 4.183589 
1 1 1  -11   14   14 o   28.383   1.8593   8.9039   0.9078   7.2131   1.7140   9.5630   1.0702   26.097   3.2839   30.669   1.7447 -4.572271 3.718580 
1 1 1  -11   14   15 o   29.391   1.9914   9.3782   1.1308   7.8381   1.7400   10.504   1.4879   26.998   3.2224   31.785   2.3405 -4.786657 3.982724 
1 1 1  -11   14   16 o   15.792   2.5814   2.8545   0.6864   2.8719   1.5166   2.8501   0.7697   15.143   4.6015   16.441   2.3410 -1.297389 5.162781 
1 1 1  -11   14   17 o   18.798   2.0237   3.4839   0.6022   4.6107   1.3767   3.2174   0.6696   19.986   3.5730   17.609   1.9013 2.377178 4.047392 
1 1 1  -11   15    1 o   21.094   4.5710   5.0308   2.2021   6.3157   2.7240   2.6073   3.7411   23.971   5.7477   18.217   7.1091 5.753620 9.141937 
1 1 1  -11   15    2 o   24.783   4.4573   6.7199   2.1884   7.0614   3.4317   6.4859   2.8410   25.228   6.6906   24.338   5.8912 0.8897629 8.914603 
1 1 1  -11   15    3 f  114.367   3.4022  135.429   7.7753  136.123   11.242  134.792   10.765  114.570   4.9062  114.164   4.7149 0.4053879 6.804458 
1 1 1  -11   15    4 o   70.698   1.8519   50.350   2.6128   52.756   3.8523   48.301   3.5556   72.244   2.6662   69.152   2.5709 3.091736 3.703784 
1 1 1  -11   15    5 o   76.690   2.6558   59.446   4.0734   59.446   4.0734  ?   ?    76.690   2.6558  ?   ?       ?      ? 
1 1 1  -11   15    6 o  143.795   2.8871  211.931   8.2976  216.922   12.001  207.359   11.485  145.376   4.1275  142.214   4.0381 3.162308 5.774267 
1 1 1  -11   15    7 o  116.350   2.3766  137.171   5.5093  145.813   8.2380  130.179   7.4101  119.595   3.4442  113.104   3.2758 6.490158 4.753206 
1 1 1  -11   15    8 o   42.058   1.8716   17.809   1.5610   18.833   2.3933   17.050   2.0594   43.075   2.7781   41.041   2.5089 2.033936 3.743297 
1 1 1  -11   15    9 o   14.253   3.4348   1.8762   1.2832   0.3407   1.9188   3.1184   1.7258   11.564   4.8682   16.943   4.8467 -5.378718 6.869514 
1 1 1  -11   15   10 f   24.144   2.7243   6.3148   1.2395   4.8993   1.8489   7.4705   1.6706   21.262   4.4873   27.026   3.0907 -5.764130 5.448685 
1 1 1  -11   15   11 o   68.801   1.6316   48.115   2.2418   48.326   3.2641   47.927   3.0842   68.913   2.3683   68.688   2.2450 0.2250595 3.263279 
1 1 1  -11   15   12 o   59.823   2.2814   37.284   2.7194   40.258   3.8092   34.193   3.8835   62.380   3.0533   57.266   3.3907 5.113453 4.562823 
1 1 1  -11   15   13 o   40.307   1.7099   16.403   1.1738   17.465   2.4297   16.080   1.3406   40.820   2.9762   39.794   1.6844 1.025482 3.419789 
1 1 1  -11   15   14 o   34.526   1.8500   12.584   1.2450   11.966   1.9637   12.999   1.6100   33.621   2.9204   35.431   2.2720 -1.809971 3.700075 
1 1 1  -11   15   15 o   25.447   2.0981   7.5532   0.8961   5.7711   1.7013   8.2375   1.0542   22.630   3.7589   28.263   1.8650 -5.632664 4.196135 
1 1 1  -11   15   16 o   20.007   2.2924   4.3169   0.7203   4.8799   1.5927   4.1721   0.8076   20.042   4.1148   19.972   2.0220 0.7042885E-01 4.584714 
1 1 1  -11   15   17 o   7.4559   2.3904  -0.4666   0.6120   0.7557   1.3637  -0.7749   0.6849   9.8433   4.1221   5.0684   2.4216 4.774856 4.780758 
1 1 1  -11   16    1 o   26.813   3.1895   7.6849   1.6578   8.6957   2.3348   6.6570   2.3544   28.921   4.0364   24.704   4.9397 4.217220 6.379075 
1 1 1  -11   16    2 o   52.898   2.8473   28.714   2.9723   27.559   3.8680   30.381   4.6447   51.731   3.7386   54.066   4.2954 -2.334320 5.694524 
1 1 1  -11   16    3 o   43.784   2.5064   19.974   2.0789   18.464   3.4812   20.810   2.5918   42.299   4.1150   45.269   2.8627 -2.969887 5.012770 
1 1 1  -11   16    4 o   22.609   4.5254   5.5822   2.0630   5.7587   3.5555   5.4926   2.5331   22.839   7.0672   22.378   5.6543 0.4610481 9.050737 
1 1 1  -11   16    5 f   63.366   2.4384   40.761   3.0416   42.455   4.7809   39.608   3.9423   64.358   3.7142   62.373   3.1602 1.984951 4.876735 
1 1 1  -11   16    6 o   66.911   3.6789   45.952   4.9232   45.952   4.9232  ?   ?    66.911   3.6789  ?   ?       ?      ? 
1 1 1  -11   16    7 o   58.448   2.5620   34.664   2.9949   34.664   2.9949  ?   ?    58.448   2.5620  ?   ?       ?      ? 
1 1 1  -11   16    8 o   36.569   1.9792   13.551   1.4401   14.384   2.1717   12.898   1.9239   37.542   2.8924   35.595   2.7025 1.946182 3.958428 
1 1 1  -11   16    9 o   28.082   2.4208   8.1075   1.3485   8.0992   2.0392   8.1139   1.7977   28.020   3.6388   28.145   3.1937 -0.1246433 4.841547 
1 1 1  -11   16   10 o   37.877   1.7938   14.482   1.3489   15.792   2.0646   13.507   1.7818   39.331   2.6246   36.422   2.4460 2.908516 3.587697 
1 1 1  -11   16   11 o   49.522   1.6190   25.068   1.5970   22.828   2.2795   27.228   2.2382   47.292   2.4100   51.751   2.1624 -4.459175 3.237958 
1 1 1  -11   16   12 o   20.078   2.8406   5.2499   1.0958   1.9493   1.8136   7.1475   1.3752   13.856   5.0439   26.299   2.6145 -12.44282 5.681200 
1 1 1  -11   16   13 o   15.484   2.9534   2.7223   0.9352   2.6231   1.2957   2.8302   1.3511   15.203   4.1473   15.765   4.2059 -0.5613146 5.906793 
1 1 1  -11   16   14 o   9.4758   2.8483   0.1261   0.8070   1.1353   1.6902  -0.1719   0.9184   11.718   4.7113   7.2335   3.2024 4.484632 5.696686 
1 1 1  -11   16   15 o   14.279   2.9290   2.1654   0.8007   3.2460   1.5862   1.7960   0.9275   16.099   4.6600   12.459   3.5496 3.639934 5.857924 
1 1 1  -11   16   16 o   10.587   2.7894   0.9524   0.6949   1.8344   1.4380   0.6837   0.7937   12.492   4.4967   8.6814   3.3017 3.810979 5.578707 
1 1 1  -11   17    1 o   32.111   2.4228   10.604   1.5549   11.060   2.2022   10.151   2.1957   32.817   3.3554   31.405   3.4958 1.411573 4.845506 
1 1 1  -11   17    2 o   25.331   3.3549   6.9083   1.6579   6.3707   2.4088   7.3922   2.2853   24.064   5.1542   26.599   4.2959 -2.534599 6.709728 
1 1 1  -11   17    3 o   40.929   3.4398   17.422   2.7151   16.608   3.3853   18.891   4.5457   39.879   4.2444   41.978   5.4143 -2.099037 6.879675 
1 1 1  -11   17    4 o   63.897   1.8507   41.482   2.3642   39.921   3.2987   43.131   3.3902   62.656   2.6323   65.139   2.6023 -2.482208 3.701501 
1 1 1  -11   17    5 o   65.555   1.8367   43.681   2.4078   43.776   3.4294   43.589   3.3815   65.618   2.6131   65.491   2.5817 0.1271286 3.673322 
1 1 1  -11   17    6 o   19.992   6.8852   4.2919   3.3389   4.2919   3.3389  ?   ?    19.992   6.8852  ?   ?       ?      ? 
1 1 1  -11   17    7 o   68.352   2.5032   48.403   3.3985   42.796   4.8644   53.750   4.7499   64.322   3.7813   72.383   3.2811 -8.061462 5.006388 
1 1 1  -11   17    8 o   71.570   2.4766   52.849   3.5195   52.110   5.2791   53.440   4.7221   70.986   3.7184   72.155   3.2721 -1.169792 4.953125 
1 1 1  -11   17    9 o   25.787   3.4494   6.6022   1.5838   9.3637   3.0232   5.5576   1.8594   28.947   5.4225   22.628   4.2649 6.319496 6.898778 
1 1 1  -11   17   10 o   33.110   3.2941   13.272   1.7637   9.0542   3.2522   15.030   2.0992   27.956   5.9900   38.264   2.7431 -10.30795 6.588241 
1 1 1  -11   17   11 o   21.830   2.6645   5.1810   1.1167   4.8064   1.6987   5.4661   1.4820   20.806   4.2294   22.855   3.2421 -2.048944 5.329061 
1 1 1  -11   17   12 o   9.3162   2.8300  -0.7252   1.1332  -3.6390   1.8149   1.1368   1.4508   7.1109   3.5085   11.522   4.4412 -4.410712 5.659914 
1 1 1  -11   17   13 o   20.876   3.6202   4.9361   1.3326   4.6111   1.5247   5.9877   2.7426   20.225   3.9088   21.527   6.0945 -1.302153 7.240312 
1 1 1  -11   17   14 o   7.6718   2.5102  -0.7396   0.9081  -0.6807   1.3435  -0.7891   1.2321   7.9245   3.6501   7.4191   3.4470 0.5054049 5.020452 
1 1 1  -11   17   15 o   13.195   2.8651   2.2506   0.8278   1.3185   1.7047   2.5382   0.9469   11.564   4.6980   14.825   3.2807 -3.261724 5.730105 
1 1 1  -11   17   16 o   9.7636   2.5342   1.0068   0.7185  -0.7405   1.5091   1.5188   0.8170   8.1399   3.7946   11.387   3.3600 -3.247532 5.068354 
1 1 1  -11   18    1 o   33.295   2.5225   11.470   1.6678   9.7153   2.2763   13.503   2.4508   30.500   3.7316   36.090   3.3953 -5.589605 5.045093 
1 1 1  -11   18    2 o   24.210   3.4106   6.3816   1.6184   5.4874   2.3107   7.2426   2.2675   22.177   5.2787   26.243   4.3202 -4.065828 6.821195 
1 1 1  -11   18    3 o   18.038   3.9710   3.4990   1.6332   2.3962   2.3364   4.5528   2.2839   15.842   5.7290   20.234   5.5003 -4.392090 7.941915 
1 1 1  -11   18    4 o   24.727   4.7651   6.6784   2.3698   5.4678   2.9842   8.7448   3.8990   22.001   6.3995   27.454   7.0620 -5.452555 9.530178 
1 1 1  -11   18    5 o   23.295   3.2548   5.8412   1.4601   6.5830   2.1584   5.2154   1.9825   24.706   4.5378   21.885   4.6673 2.821228 6.509619 
1 1 1  -11   18    6 o   15.331   4.2358   1.6000   1.7432   2.8147   3.2182   1.0956   2.0738   17.557   6.6569   13.105   5.2396 4.452121 8.471562 
1 1 1  -11   18    7 o   29.079   2.4534   8.6502   1.4165   9.6063   2.1687   7.9388   1.8706   30.437   3.5626   27.721   3.3740 2.716595 4.906702 
1 1 1  -11   18    8 o   29.000   2.5220   8.8806   1.4389   7.8304   2.1481   9.7354   1.9380   27.297   3.9348   30.703   3.1560 -3.406271 5.044086 
1 1 1  -11   18    9 o   39.064   1.8619   15.841   1.4294   14.307   2.1666   17.024   1.9020   37.263   2.9071   40.865   2.3272 -3.601551 3.723898 
1 1 1  -11   18   10 o   21.195   2.9750   5.1081   1.2085   3.9394   1.8595   5.9625   1.5900   18.544   4.9282   23.845   3.3341 -5.300287 5.950049 
1 1 1  -11   18   11 o   14.887   3.0151   2.4194   1.1640  -0.1796   1.7897   4.3248   1.5324   10.127   4.4785   19.648   4.0383 -9.521014 6.030297 
1 1 1  -11   18   12 o   11.127   3.0558   0.7956   1.0627  -0.4129   1.5084   1.9866   1.4975   8.9026   4.0127   13.351   4.6098 -4.448645 6.111576 
1 1 1  -11   18   13 o   15.774   3.0299   3.0314   0.9915   2.5504   1.4345   3.4714   1.3719   14.460   4.4919   17.087   4.0675 -2.627431 6.059791 
1 1 1  -11   18   14 o   8.8640   4.2739  -2.2295   2.2586  -2.2295   2.2586  ?   ?    8.8640   4.2739  ?   ?       ?      ? 
1 1 1  -11   18   15 o   23.762   3.0290   0.0000   0.0000  ?   ?    6.1857   1.4395  ?   ?    23.762   3.0290      ?      ? 
1 1 1  -11   19    1 f   71.765   1.8813   52.550   2.6891   49.789   3.6103   55.992   4.0303   69.707   2.5896   73.823   2.7297 -4.116020 3.762633 
1 1 1  -11   19    2 o   44.229   2.1076   20.150   1.8637   20.761   2.6754   19.574   2.5976   44.880   2.9807   43.578   2.9804 1.302227 4.215118 
1 1 1  -11   19    3 o   24.173   3.5070   6.5032   1.6360   6.5674   2.3876   6.4464   2.2460   24.222   5.0900   24.123   4.8259 0.9937286E-01 7.014089 
1 1 1  -11   19    4 o   36.590   2.2589   13.795   1.6463   14.255   2.4566   13.420   2.2182   37.098   3.3109   36.081   3.0740 1.017838 4.517855 
1 1 1  -11   19    5 o   36.150   3.1380   12.392   1.9695   11.012   2.2333   17.220   4.1774   32.563   3.4292   39.737   5.2564 -7.173592 6.276022 
1 1 1  -11   19    6 f   36.044   2.6318   11.996   1.6028   16.821   3.5524   10.762   1.7960   39.699   4.4742   32.389   2.7726 7.309299 5.263608 
1 1 1  -11   19    7 o   45.740   1.8636   21.503   1.6960   19.066   2.4007   23.930   2.3963   43.080   2.7863   48.400   2.4755 -5.319458 3.727181 
1 1 1  -11   19    8 o   63.932   1.7382   41.823   2.2204   39.605   3.1293   44.071   3.1511   62.191   2.5159   65.673   2.3991 -3.482517 3.476417 
1 1 1  -11   19    9 o   31.153   2.1622   10.030   1.3154   10.631   2.1241   9.6566   1.6754   31.772   3.3427   30.533   2.7436 1.238953 4.324423 
1 1 1  -11   19   10 o   37.684   1.8102   14.590   1.3400   15.337   2.1239   14.097   1.7271   38.368   2.7678   37.000   2.3339 1.368702 3.620497 
1 1 1  -11   19   11 o   27.743   2.1595   8.1225   1.1940   8.8317   1.7815   7.5440   1.6089   28.815   3.0913   26.670   3.0163 2.145061 4.319057 
1 1 1  -11   19   12 o   19.333   2.9524   4.4116   1.1477   2.7869   1.6175   6.0589   1.6287   15.156   4.7821   23.511   3.4638 -8.354671 5.904811 
1 1 1  -11   19   13 o   26.684   2.0868   7.6773   1.1085   7.7947   1.6527   7.5813   1.4944   26.778   3.0859   26.591   2.8100 0.1866131 4.173601 
1 1 1  -11   19   14 o   22.260   2.4845   5.7486   1.0452   5.2430   1.6304   6.1014   1.3619   20.879   4.0490   23.640   2.8805 -2.761364 4.969049 
1 1 1  -11   19   15 o   35.149   2.5401   14.928   1.6916   16.994   2.2094   12.000   2.6296   39.187   2.8191   31.111   4.2262 8.075605 5.080161 
1 1 1  -11   20    1 o   14.511   3.7913   2.0595   1.5301   0.8073   2.2472   3.1417   2.0892   12.539   5.2729   16.484   5.4492 -3.945440 7.582693 
1 1 1  -11   20    2 o   19.986   3.9142   4.7429   1.6457   3.7553   2.4595   5.5435   2.2145   18.020   5.9125   21.952   5.1309 -3.932901 7.828380 
1 1 1  -11   20    3 o   25.543   3.3453   7.7619   1.6065   4.2129   2.3845   10.712   2.1741   19.071   5.7649   32.015   3.3954 -12.94409 6.690517 
1 1 1  -11   20    4 o   22.447   3.3850   5.8445   1.5010   3.8046   2.2481   7.4854   2.0162   18.251   5.6140   26.644   3.7836 -8.393698 6.769990 
1 1 1  -11   20    5 o   37.380   2.1751   14.527   1.6091   14.101   2.4355   14.857   2.1436   36.789   3.3101   37.971   2.8227 -1.182121 4.350229 
1 1 1  -11   20    6 o   16.387   3.4783   2.8983   1.5025  -0.3447   2.3781   5.0531   1.9385   11.567   5.1331   21.206   4.6951 -9.638885 6.956528 
1 1 1  -11   20    7 o   26.031   4.6969   8.6384   2.4232   9.3111   3.0164   7.4142   4.0691   28.279   5.5305   23.782   7.5932 4.497105 9.393818 
1 1 1  -11   20    8 o   16.674   3.6911   3.0500   1.3552   4.3178   2.1957   2.2699   1.7224   18.965   5.4804   14.383   4.9460 4.581861 7.382289 
1 1 1  -11   20    9 o   12.468   3.4658   1.1396   1.2519   2.0596   2.0103   0.5567   1.6001   14.189   5.2888   10.747   4.4805 3.441524 6.931551 
1 1 1  -11   20   10 o   13.224   3.3538   1.6579   1.1579   2.9467   1.8044   0.7556   1.5098   15.703   5.0607   10.746   4.4026 4.956963 6.707681 
1 1 1  -11   20   11 o   15.330   4.1237   2.2318   1.4960   1.6169   1.6897   4.4621   3.2182   12.601   4.8101   18.059   6.6996 -5.458056 8.247482 
1 1 1  -11   20   12 o   24.048   2.3675   6.3712   1.1346   5.9235   1.6253   6.7966   1.5846   23.111   3.5164   24.986   3.1709 -1.875238 4.734965 
1 1 1  -11   20   13 o   13.551   3.2092   2.3294   1.0437   1.8184   1.6081   2.7012   1.3718   12.443   4.7092   14.658   4.3609 -2.215348 6.418309 
1 1 1  -11   20   14 o   11.521   3.1719   1.4038   1.0319   1.0230   1.8353   1.5798   1.2478   11.311   4.7614   11.730   4.1921 -0.4192104 6.343854 
1 1 1  -11   21    1 o   34.202   2.5722   12.679   1.7402   11.123   2.5270   14.082   2.4001   31.975   3.9515   36.429   3.2941 -4.454132 5.144464 
1 1 1  -11   21    2 o   25.060   4.5077   8.6134   2.2587   9.6121   2.6159   5.6875   4.4776   29.462   4.4394   20.659   7.8465 8.803156 9.015302 
1 1 1  -11   21    3 o   22.751   3.7071   6.1541   1.6408   5.9375   2.5057   6.3168   2.1710   22.115   5.6452   23.387   4.8064 -1.271843 7.414173 
1 1 1  -11   21    4 o   20.593   3.7826   5.0020   1.5683   5.8200   2.3685   4.3635   2.0927   22.054   5.4046   19.132   5.2936 2.921997 7.565199 
1 1 1  -11   21    5 o   18.436   3.9047   4.0378   1.5282   4.3336   2.4328   3.8451   1.9640   18.847   5.8487   18.025   5.1749 0.8223152 7.809397 
1 1 1  -11   21    6 o   32.641   2.8031   12.448   1.6146   7.5483   2.4126   16.423   2.1730   25.561   4.8937   39.721   2.7353 -14.15949 5.606273 
1 1 1  -11   21    7 o   46.660   1.9504   22.581   1.8117   23.606   2.7176   21.761   2.4305   47.541   2.8581   45.779   2.6547 1.762169 3.900781 
1 1 1  -11   21    8 o   14.302   4.3801   1.0771   2.3157   1.5899   3.0269   0.3534   3.5957   14.567   6.1225   14.038   6.2656 0.5287333 8.760271 
1 1 1  -11   21    9 o   8.2807   2.7960  -1.9711   1.2470  -1.1587   1.9900  -2.4965   1.6002   9.4232   4.3791   7.1382   3.4777 2.284997 5.592035 
1 1 1  -11   21   10 o   9.9835   3.0774   0.1821   1.1477   0.5163   1.7477  -0.0713   1.5219   10.677   4.5759   9.2896   4.1163 1.387655 6.154899 
1 1 1  -11   21   11 o   9.6454   2.9580  -0.7278   1.1985  -2.8914   1.6772   1.5296   1.7132   7.0014   3.4476   12.289   4.8077 -5.287965 5.916080 
1 1 1  -11   21   12 o   21.043   2.8521   5.3138   1.1556   5.5960   1.6724   5.0561   1.5985   21.598   4.0218   20.489   4.0450 1.109217 5.704104 
1 1 1  -11   21   13 o   9.0951   2.8741  -0.1611   1.0535   0.4083   1.6573  -0.5473   1.3647   10.121   4.3985   8.0694   3.7008 2.051306 5.748299 
1 1 1  -11   22    1 o   22.649   4.2107   7.2151   2.0021   4.0970   4.0134   8.2481   2.3100   18.119   7.2704   27.178   4.2498 -9.058580 8.421350 
1 1 1  -11   22    2 o   21.844   3.9235   6.1019   1.7343   4.9777   2.6520   6.9420   2.2925   19.540   6.1152   24.148   4.9174 -4.608171 7.847052 
1 1 1  -11   22    3 o   14.734   3.9843   2.3473   1.6322   2.1191   2.5136   2.5136   2.1462   14.546   5.7839   14.921   5.4814 -0.3743830 7.968645 
1 1 1  -11   22    4 o   34.480   2.5422   12.914   1.7427   11.926   2.5294   13.807   2.4044   33.046   3.8270   35.914   3.3474 -2.868309 5.084438 
1 1 1  -11   22    5 o   45.715   2.0935   22.123   1.9078   20.564   2.7326   23.606   2.6648   44.020   3.1037   47.411   2.8104 -3.390213 4.187042 
1 1 1  -11   22    6 o   13.022   3.6147   1.3360   1.5301  -0.8947   2.4580   2.7475   1.9552   10.771   4.9511   15.273   5.2679 -4.502616 7.229389 
1 1 1  -11   22    7 f   21.224   3.6326   5.3410   1.4943   6.0736   2.4262   4.8932   1.8967   22.132   5.4987   20.316   4.7485 1.815378 7.265255 
1 1 1  -11   22    8 o   23.773   3.2443   6.8957   1.4477   5.1205   2.2917   8.0744   1.8674   20.210   5.5169   27.337   3.4155 -7.127838 6.488598 
1 1 1  -11   22    9 o   23.756   3.1334   7.0433   1.4223   3.7771   2.0173   10.272   2.0056   16.952   5.3390   30.561   3.2814 -13.60840 6.266798 
1 1 1  -11   22   10 o   20.606   4.3732   5.1590   1.8572   3.5338   2.2128   9.0326   3.4162   16.346   5.6075   24.866   6.7125 -8.520550 8.746491 
1 1 1  -11   22   11 o   17.950   3.4720   4.1223   1.2462   4.7901   2.0726   3.7442   1.5596   18.710   5.2985   17.190   4.4883 1.519899 6.943961 
1 1 1  -11   22   12 o   33.363   1.9165   11.940   1.2628   9.6501   1.7327   14.534   1.8442   29.781   2.9091   36.946   2.4958 -7.164307 3.833014 
1 1 1  -11   23    1 o   16.785   4.7012   3.6673   2.7334   6.1486   3.3327  -1.4324   4.7778   20.156   6.8824   13.414   6.4061 6.741747 9.402386 
1 1 1  -11   23    2 o   9.9530   4.7505   0.0000   0.0000  ?   ?   -1.9055   2.6182  ?   ?    9.9530   4.7505      ?      ? 
1 1 1  -11   23    3 o   23.785   4.6519   8.2207   2.2924   7.3771   3.7968   8.7046   2.8756   21.692   7.3460   25.878   5.7093 -4.186037 9.303761 
1 1 1  -11   23    4 o   54.946   2.9588   34.775   3.1485   31.192   4.9046   37.288   4.1063   51.543   4.7578   58.349   3.5187 -6.805965 5.917651 
1 1 1  -11   23    5 o   17.240   5.7365   3.8500   2.3153   3.8500   2.3153  ?   ?    17.240   5.7365  ?   ?       ?      ? 
1 1 1  -11   23    6 o   10.125   3.2029  -1.0230   1.5304  -4.6504   2.4477   1.3051   1.9609   8.0311   3.9872   12.219   5.0136 -4.187449 6.405786 
1 1 1  -11   23    7 o   36.676   2.2933   14.684   1.6689   15.324   2.5415   14.198   2.2129   37.198   3.4162   36.154   3.0604 1.043793 4.586544 
1 1 1  -11   23    8 o   18.898   3.5838   4.6599   1.4384   3.2704   2.1435   5.7983   1.9402   15.910   5.5131   21.885   4.5804 -5.974991 7.167616 
1 1 1  -11   23    9 o   14.347   3.6993   2.5639   1.3942   3.2204   2.0177   1.9640   1.9287   15.586   5.3538   13.108   5.1066 2.478348 7.398678 
1 1 1  -11   23   10 o   8.4186   2.8275  -1.4196   1.2958  -1.0365   1.8599  -1.7809   1.8063   8.8043   4.1322   8.0329   3.8606 0.7714539 5.655002 
1 1 1  -11   23   11 o   14.478   3.9939   2.6790   1.6508   2.6897   2.1020   2.6618   2.6664   14.445   5.4034   14.511   5.8829 -0.6587887E-01 7.987851 
1 1 1  -11   24    1 o   16.616   4.0257   3.9509   1.6153   4.0339   2.2435   3.8615   2.3277   16.831   5.6468   16.401   5.7391 0.4300365 8.051351 
1 1 1  -11   24    2 o   15.326   4.5285   2.9561   2.5099   4.5024   3.0839  -0.0780   4.3198   17.281   6.5270   13.370   6.2792 3.911122 9.057034 
1 1 1  -11   24    3 o   33.654   2.6655   12.771   1.7610   9.9746   2.4179   15.931   2.5699   29.360   4.1176   37.948   3.3861 -8.588211 5.331086 
1 1 1  -11   24    4 o   17.043   4.0669   3.8778   1.7107   2.6016   2.4393   5.1130   2.3997   14.668   5.7371   19.419   5.7658 -4.751422 8.133789 
1 1 1  -11   24    5 o   14.010   3.9794   2.1677   1.6911   2.5301   2.5610   1.8874   2.2520   14.609   5.8289   13.412   5.4191 1.197216 7.958842 
1 1 1  -11   24    6 o   11.034   3.3163  -0.3052   1.5186  -3.6377   2.2854   2.3296   2.0322   8.1258   4.0024   13.942   5.2888 -5.816260 6.632563 
1 1 1  -11   24    7 o   21.385   3.7444   7.1269   1.9870   1.7957   3.4162   9.8526   2.4427   13.946   6.1749   28.825   4.2372 -14.87921 7.488896 
1 1 1  -11   24    8 o   43.020   2.9161   22.153   2.3689   21.314   3.9608   22.620   2.9558   41.129   4.8151   44.912   3.2906 -3.782799 5.832136 
1 1 1  -11   24    9 o   38.349   3.2354   18.597   2.2144   15.797   3.8618   19.968   2.7030   34.286   5.6318   42.412   3.1865 -8.126713 6.470798 
1 1 1  -11   24   10 o   16.686   4.4463   4.1256   1.9538   4.1032   3.7133   4.1341   2.2976   16.306   6.8134   17.067   5.7145 -0.7608051 8.892597 
1 1 1  -11   25    1 f   9.5859   3.1971  -1.3341   1.6171  -1.3621   2.3296  -1.3080   2.2465   9.6512   4.5551   9.5207   4.4875 0.1305180 6.394289 
1 1 1  -11   25    2 o   12.502   3.7895   1.3738   1.6959   1.4097   2.3973   1.3378   2.3995   12.547   5.3676   12.456   5.3508 0.9048557E-01 7.579068 
1 1 1  -11   25    3 o   10.173   3.3588  -1.0214   1.7025   0.3763   2.4860  -2.2557   2.3362   11.411   5.1470   8.9349   4.3168 2.476600 6.717622 
1 1 1  -11   25    4 o   11.026   3.7280  -1.9676   2.4228   0.1009   3.0245  -5.6720   4.0475   11.861   5.4684   10.190   5.0685 1.670866 7.456063 
1 1 1  -11   25    5 o   11.918   3.6714   1.0338   1.6328   1.0661   2.4554   1.0082   2.1862   12.120   5.3103   11.716   5.0712 0.4041004 7.342741 
1 1 1  -11   25    6 o   17.465   3.8240   4.3694   1.5652   2.9156   2.4135   5.4246   2.0563   14.690   5.7147   20.239   5.0827 -5.549040 7.648001 
1 1 1  -11   25    7 o   20.020   3.7512   5.5692   1.5763   4.1703   2.3870   6.6511   2.0992   17.055   5.8246   22.985   4.7285 -5.930244 7.502323 
1 1 1  -11   25    8 o   22.284   3.4461   6.3846   1.4926   5.6445   2.1863   7.0307   2.0427   20.577   5.2853   23.991   4.4234 -3.413673 6.892108 
1 1 1  -11   25    9 o   20.485   3.3917   5.7228   1.4752   3.4474   2.0981   7.9472   2.0745   15.361   5.4414   25.610   4.0503 -10.24841 6.783362 
1 1 1  -11   26    3 o   38.563   2.4890   17.054   1.9049   14.700   2.6590   19.536   2.7303   35.502   3.7448   41.624   3.2797 -6.122902 4.977986 
1 1 1  -11   26    4 o   35.739   2.6660   14.862   1.8950   14.147   2.7710   15.491   2.5973   34.615   4.0025   36.863   3.5229 -2.247635 5.332100 
1 1 1  -11   26    5 o   17.311   4.7510   5.0761   2.4019   5.5297   2.9567   4.1960   4.1187   18.549   6.4704   16.072   6.9587 2.476627 9.502061 
1 1 1  -11   26    6 o   24.391   3.7661   7.3722   1.6572   10.524   3.1192   6.1327   1.9561   26.930   5.9503   21.852   4.6183 5.077295 7.532271 
1 1 1  -11   26    7 o   11.735   3.6107   1.3003   1.5863   2.0121   2.3600   0.7138   2.1424   12.633   5.3625   10.836   4.8365 1.797190 7.221328 
1 1 1  -10    0    1 o  117.296   4.7376   0.0000   0.0000  ?   ?   138.753   11.075  ?   ?   117.296   4.7376 0.000000 0.000000 
1 1 1  -10    0    2 o   45.995   2.3130   0.0000   0.0000  ?   ?    21.332   2.1163  ?   ?    45.995   2.3130 0.000000 0.000000 
1 1 1  -10    0    3 o  129.429   3.6054   0.0000   0.0000  ?   ?   168.221   9.3168  ?   ?   129.429   3.6054 0.000000 0.000000 
1 1 1  -10    0    9 f   71.715   2.2649   0.0000   0.0000  ?   ?    51.636   3.2414  ?   ?    71.715   2.2649 0.000000 0.000000 
1 1 1  -10    0   11 o   55.291   2.0400   0.0000   0.0000  ?   ?    30.725   2.2492  ?   ?    55.291   2.0400 0.000000 0.000000 
1 1 1  -10    0   12 o   38.165   2.2054   0.0000   0.0000  ?   ?    14.731   1.6716  ?   ?    38.165   2.2054 0.000000 0.000000 
1 1 1  -10    0   14 o   3.8129   2.8206   0.0000   0.0000  ?   ?   -3.2287   1.3304  ?   ?    3.8129   2.8206 0.000000 0.000000 
1 1 1  -10    0   15 o   35.381   1.8450   0.0000   0.0000  ?   ?    12.659   1.2980  ?   ?    35.381   1.8450 0.000000 0.000000 
1 1 1  -10    0   16 o   5.5371   3.6136   0.0000   0.0000  ?   ?   -0.0165   0.9449  ?   ?    5.5371   3.6136 0.000000 0.000000 
1 1 1  -10    0   17 o   12.909   3.9367   0.0000   0.0000  ?   ?    2.1076   0.8858  ?   ?    12.909   3.9367 0.000000 0.000000 
1 1 1  -10    0   18 o   7.7456   4.5079   0.0000   0.0000  ?   ?    0.8383   1.1301  ?   ?    7.7456   4.5079 0.000000 0.000000 
1 1 1  -10    0   19 o   2.8703   2.0951   0.0000   0.0000  ?   ?   -1.1418   0.6245  ?   ?    2.8703   2.0951 0.000000 0.000000 
1 1 1  -10    1    1 o   94.319   2.8147   88.275   5.2588   81.661   6.8851   97.536   8.1476   90.153   3.8185   98.486   4.1364 -8.333244 5.629488 
1 1 1  -10    1    2 o  164.990   3.1957  273.141   10.524  262.875   14.339  285.124   15.493  161.658   4.4351  168.322   4.6022 -6.664337 6.391452 
1 1 1  -10    1    3 o  183.173   3.5218  337.899   12.901  335.183   18.114  340.695   18.379  182.431   4.9647  183.916   4.9965 -1.485626 7.043665 
1 1 1  -10    1    5 o  165.716   4.5203   0.0000   0.0000  ?   ?   276.246   14.982  ?   ?   165.716   4.5203      ?      ? 
1 1 1  -10    1    7 o   44.535   2.0865   19.862   1.8585   19.862   1.8585  ?   ?    44.535   2.0865  ?   ?       ?      ? 
1 1 1  -10    1    8 o  113.458   2.2401  128.540   5.0644  121.991   6.8175  136.604   7.5651  110.259   3.0916  116.656   3.2425 -6.396690 4.480116 
1 1 1  -10    1   11 o   69.023   1.5480   47.618   2.1329   49.822   3.1349   45.718   2.9104   70.504   2.2232   67.543   2.1545 2.961098 3.095916 
1 1 1  -10    1   12 o  103.311   2.0642  106.794   4.2511  112.989   6.3305  101.705   5.7370  106.016   2.9856  100.607   2.8512 5.409569 4.128364 
1 1 1  -10    1   13 o  105.371   4.1598  112.513   8.7664  112.513   8.7664  ?   ?   105.371   4.1598  ?   ?       ?      ? 
1 1 1  -10    1   14 o   65.127   1.9239   44.409   2.4115   34.750   3.6731   51.726   3.1970   58.569   3.1357   71.685   2.2299 -13.11597 3.847727 
1 1 1  -10    1   15 o   42.366   1.2615   18.079   1.0664   17.701   1.5524   18.417   1.4674   41.936   1.8509   42.796   1.7144 -0.8600731 2.522920 
1 1 1  -10    1   16 o   9.7283   2.5448   0.7774   0.6587   0.8789   0.9267   0.6738   0.9364   10.006   3.6091   9.4502   3.5885 0.5562191 5.089514 
1 1 1  -10    1   17 o   42.045   1.1427   17.636   0.9546   15.301   1.2759   20.604   1.4386   38.917   1.6393   45.173   1.5923 -6.255714 2.285318 
1 1 1  -10    1   18 o   24.807   1.2990   6.2306   0.6177   6.1118   0.7676   6.4487   1.0403   24.542   1.5638   25.072   2.0747 -0.5299072 2.598020 
1 1 1  -10    1   19 o   6.3908   2.9409  -0.5233   0.8698  -0.5233   0.8698  ?   ?    6.3908   2.9409  ?   ?       ?      ? 
1 1 1  -10    2    1 o   86.384   3.6180   0.0000   0.0000  ?   ?    74.947   6.2507  ?   ?    86.384   3.6180      ?      ? 
1 1 1  -10    2    2 o   73.942   1.9805   55.893   2.8700   47.066   4.2765   63.126   3.8713   68.503   3.1214   79.380   2.4385 -10.87709 3.960951 
1 1 1  -10    2    3 o   48.646   1.8419   22.443   1.6217   26.705   3.1439   20.899   1.8930   51.607   3.0460   45.686   2.0717 5.920280 3.683808 
1 1 1  -10    2    4 f  179.772   4.0130  323.358   12.340  331.720   25.257  320.736   14.144  180.858   6.9824  178.686   3.9577 2.172592 8.026043 
1 1 1  -10    2    5 o  149.602   4.0744   0.0000   0.0000  ?   ?   224.900   12.191  ?   ?   149.602   4.0744      ?      ? 
1 1 1  -10    2    6 o  157.572   3.4811  253.277   9.6834  243.375   18.594  256.961   11.343  155.152   5.9923  159.992   3.5448 -4.839417 6.962251 
1 1 1  -10    2    7 o   32.845   1.9000   11.522   1.0581   9.4658   2.0683   12.250   1.2315   30.708   3.3677   34.982   1.7601 -4.274330 3.799907 
1 1 1  -10    2    8 o  228.290   5.1286  524.296   19.861  544.306   41.187  518.234   22.671  229.965   8.9550  226.616   5.0020 3.349213 10.25727 
1 1 1  -10    2    9 o  169.226   3.7877  286.539   10.955  295.578   22.472  283.721   12.546  170.473   6.5910  167.980   3.7345 2.492752 7.575412 
1 1 1  -10    2   10 o   62.374   1.6697   38.243   1.7832   40.444   3.6762   37.566   2.0392   63.491   2.8950   61.257   1.6644 2.233246 3.339407 
1 1 1  -10    2   11 o  186.898   4.1532  357.508   13.586  349.358   26.510  360.411   15.822  184.718   7.1757  189.079   4.1840 -4.360748 8.306443 
1 1 1  -10    2   12 o   63.947   1.7460   39.491   2.0235   44.714   3.8742   37.532   2.3729   66.699   2.9042   61.194   1.9389 5.505501 3.491945 
1 1 1  -10    2   13 o   75.683   2.0363   57.891   2.9050   58.375   3.5656   56.937   5.0098   76.239   2.3384   75.127   3.3342 1.111404 4.072522 
1 1 1  -10    2   15 o   48.648   1.3038   23.577   1.2585   19.804   1.6950   28.212   1.8786   44.344   1.9112   52.952   1.7739 -8.608749 2.607531 
1 1 1  -10    2   16 o   34.381   1.2393   11.976   0.8450   11.358   1.2604   12.480   1.1388   33.551   1.8783   35.211   1.6172 -1.659794 2.478602 
1 1 1  -10    2   17 o   26.278   1.2534   7.1238   0.6439   6.1906   0.9792   7.8348   0.8547   24.692   1.9828   27.863   1.5338 -3.170818 2.506854 
1 1 1  -10    2   18 o   6.4124   1.9295  -0.2651   0.4967   0.4741   0.6689  -1.1740   0.7417   7.8623   3.0191   4.9624   2.4035 2.899909 3.859011 
1 1 1  -10    2   19 o   12.237   3.7855   1.7186   1.0202   1.7186   1.0202  ?   ?    12.237   3.7855  ?   ?       ?      ? 
1 1 1  -10    3    2 o   64.871   1.8269   41.510   2.0246   43.445   4.1774   40.916   2.3147   65.809   3.1739   63.933   1.8102 1.876232 3.653839 
1 1 1  -10    3    3 o  178.894   4.0028  320.289   12.293  328.626   25.028  317.638   14.112  179.983   6.9528  177.805   3.9685 2.177292 8.005630 
1 1 1  -10    3    4 o  154.227   3.4463  239.109   9.1974  240.373   18.421  238.689   10.615  154.228   5.9720  154.226   3.4414 0.2441406E-02 6.892624 
1 1 1  -10    3    5 o  134.315   3.0083   0.0000   0.0000  ?   ?   180.896   8.0812  ?   ?   134.315   3.0083      ?      ? 
1 1 1  -10    3    6 o  139.124   3.1062  195.294   7.5173  193.586   14.887  195.879   8.7091  138.505   5.3743  139.742   3.1161 -1.237961 6.212322 
1 1 1  -10    3    7 o   71.886   1.7922   52.443   2.2681   50.408   4.3786   53.189   2.6516   70.882   3.0886   72.889   1.8189 -2.007347 3.584433 
1 1 1  -10    3    8 o  126.832   2.8345  163.767   6.3659  157.598   12.173  166.088   7.4684  124.989   4.8698  128.674   2.9021 -3.684998 5.668915 
1 1 1  -10    3    9 o   47.533   1.6133   22.926   1.3627   22.014   2.5919   23.275   1.6019   46.849   2.7662   48.218   1.6611 -1.369602 3.226667 
1 1 1  -10    3   10 o  143.577   3.4144  205.430   9.0775  215.154   16.441  201.166   10.888  145.745   5.6402  141.409   3.8497 4.335907 6.828750 
1 1 1  -10    3   11 o  163.875   3.6505  273.131   10.465  269.275   20.497  274.490   12.170  162.596   6.3032  165.155   3.6846 -2.559250 7.301082 
1 1 1  -10    3   12 o   90.440   2.2285   82.116   3.7805   82.806   6.6251   81.782   4.6036   90.627   3.6552   90.253   2.5504 0.3734283 4.456993 
1 1 1  -10    3   13 o   29.540   1.9275   8.3156   1.1048   10.840   1.8588   6.9370   1.3737   32.815   2.8322   26.264   2.6153 6.551075 3.855015 
1 1 1  -10    3   14 o   31.115   2.1255   9.7537   1.3190   9.1223   1.7858   10.512   1.9566   30.017   2.9746   32.213   3.0369 -2.196501 4.251064 
1 1 1  -10    3   15 o   44.249   1.6778   0.0000   0.0000  ?   ?    19.695   1.4848  ?   ?    44.249   1.6778      ?      ? 
1 1 1  -10    3   16 o   65.548   1.4257   43.309   1.8658   40.007   2.5686   46.997   2.7147   62.902   2.0418   68.194   1.9904 -5.292713 2.851456 
1 1 1  -10    3   17 o   8.6048   2.3138   0.5780   0.5428   0.4361   0.8886   0.6625   0.6856   8.5891   3.4314   8.6205   3.1047 -0.3146458E-01 4.627504 
1 1 1  -10    3   18 o   9.2451   3.2177   0.8463   0.7309   0.8463   0.7309  ?   ?    9.2451   3.2177  ?   ?       ?      ? 
1 1 1  -10    3   19 o   9.8017   3.8773   0.7934   1.1242   0.7934   1.1242  ?   ?    9.8017   3.8773  ?   ?       ?      ? 
1 1 1  -10    3   20 o   7.4887   2.9601   0.4131   0.6548   0.4131   0.6548  ?   ?    7.4887   2.9601  ?   ?       ?      ? 
1 1 1  -10    4    2 o  120.038   2.6762  148.807   5.8289  134.947   10.543  154.909   6.9954  115.774   4.5531  124.301   2.8139 -8.526878 5.352438 
1 1 1  -10    4    3 o  207.192   4.6086  436.803   16.685  431.051   32.739  438.821   19.392  205.602   7.9617  208.782   4.6441 -3.180344 9.217165 
1 1 1  -10    4    4 o  144.869   3.4654  207.488   9.2248  221.374   17.016  201.709   10.978  148.039   5.7472  141.699   3.8737 6.340424 6.930767 
1 1 1  -10    4    5 o  182.662   4.0609  337.588   12.861  336.052   25.603  338.106   14.874  181.917   7.0370  183.406   4.0550 -1.489655 8.121753 
1 1 1  -10    4    6 o  203.241   4.5196  419.207   15.929  417.435   31.687  419.806   18.427  202.275   7.8326  204.207   4.5119 -1.931976 9.039186 
1 1 1  -10    4    7 o   56.645   1.7255   32.316   1.8323   31.687   3.1934   32.625   2.2372   56.211   2.8406   57.079   1.9598 -0.8686943 3.451033 
1 1 1  -10    4    8 o  148.793   3.3399  220.765   8.4714  228.120   17.459  218.501   9.6884  150.072   5.8168  147.515   3.2839 2.556778 6.679724 
1 1 1  -10    4    9 o  109.053   2.4937  118.315   4.6843  121.827   9.5060  117.189   5.3832  109.981   4.3217  108.125   2.4894 1.855507 4.987364 
1 1 1  -10    4   10 o   89.004   2.0786   79.901   3.2277   78.691   6.3559   80.322   3.7468   88.467   3.5922   89.540   2.0923 -1.072578 4.157138 
1 1 1  -10    4   11 o   62.474   1.6807   39.269   1.8213   38.866   3.6235   39.405   2.1067   62.217   2.9120   62.731   1.6792 -0.5139122 3.361453 
1 1 1  -10    4   12 o   39.494   1.6932   15.354   1.2299   16.416   2.2670   14.911   1.4641   40.417   2.8045   38.572   1.8979 1.845016 3.386341 
1 1 1  -10    4   13 o   80.809   2.0449   65.571   3.1255   66.437   5.3935   65.134   3.8351   81.114   3.3247   80.504   2.3820 0.6099396 4.089887 
1 1 1  -10    4   14 o   58.386   1.5216   35.709   1.6342   30.591   2.8363   38.252   1.9993   55.042   2.5765   61.729   1.6194 -6.687534 3.043197 
1 1 1  -10    4   15 o   39.776   1.5067   16.657   1.1151   13.984   1.8811   18.105   1.3847   37.129   2.5332   42.424   1.6320 -5.294968 3.013388 
1 1 1  -10    4   16 o   41.175   1.5582   0.0000   0.0000  ?   ?    17.072   1.2832  ?   ?    41.175   1.5582      ?      ? 
1 1 1  -10    4   17 o   45.410   1.5433   19.816   1.3580   16.103   1.6865   26.661   2.2902   39.741   2.1218   51.079   2.2418 -11.33755 3.086688 
1 1 1  -10    4   18 o   41.816   1.5836   17.787   1.3244   17.787   1.3244  ?   ?    41.816   1.5836  ?   ?       ?      ? 
1 1 1  -10    4   19 o   7.1843   2.7261   0.4263   0.5400   0.4263   0.5400  ?   ?    7.1843   2.7261  ?   ?       ?      ? 
1 1 1  -10    4   20 o   7.6243   3.3370   0.0154   0.9676   0.0154   0.9676  ?   ?    7.6243   3.3370  ?   ?       ?      ? 
1 1 1  -10    5    1 o   75.019   2.3502   56.504   3.5257   56.504   5.0315   56.504   4.9418   75.016   3.3536   75.022   3.2936 -0.5409241E-02 4.700455 
1 1 1  -10    5    2 o  136.250   3.7546   0.0000   0.0000  ?   ?   186.542   10.231  ?   ?   136.250   3.7546      ?      ? 
1 1 1  -10    5    3 f  128.290   3.0329  168.521   7.5766  150.976   11.799  180.832   9.8836  122.406   4.8196  134.175   3.6831 -11.76890 6.065780 
1 1 1  -10    5    4 o   41.694   1.9065   17.028   1.4601   18.424   2.7051   16.455   1.7344   42.854   3.1562   40.534   2.1394 2.319923 3.812964 
1 1 1  -10    5    5 o   54.317   1.7510   30.993   1.6948   26.330   3.1006   32.980   2.0238   51.236   3.0258   57.399   1.7629 -6.163227 3.501932 
1 1 1  -10    5    6 o  158.825   3.5355  255.272   9.7692  252.720   19.328  256.148   11.322  157.951   6.1182  159.699   3.5448 -1.748123 7.070959 
1 1 1  -10    5    7 o   67.388   1.7719   45.853   2.0700   44.838   4.1094   46.198   2.3962   66.846   3.0738   67.930   1.7637 -1.084366 3.543816 
1 1 1  -10    5    8 o  108.183   2.5809  119.755   5.4335  107.345   8.4787  128.403   7.0780  103.267   4.1052  113.099   3.1291 -9.831444 5.161799 
1 1 1  -10    5    9 o  117.527   2.6637  137.764   5.3702  141.043   10.948  136.725   6.1625  118.279   4.6280  116.774   2.6386 1.504944 5.327379 
1 1 1  -10    5   10 o   70.650   1.7922   49.958   2.1864   50.253   4.3972   49.861   2.5200   70.738   3.1080   70.562   1.7857 0.1758423 3.584481 
1 1 1  -10    5   11 o   87.627   2.0385   79.135   3.2137   72.378   5.9103   81.972   3.8292   84.817   3.4842   90.436   2.1171 -5.619446 4.076936 
1 1 1  -10    5   12 o   61.978   1.6636   37.308   1.7156   40.815   3.7133   36.356   1.9345   63.710   2.9142   60.246   1.6055 3.464745 3.327169 
1 1 1  -10    5   13 o   43.388   1.6485   17.183   1.3001   23.224   2.5544   15.071   1.5104   48.026   2.6594   38.750   1.9489 9.276573 3.297061 
1 1 1  -10    5   14 o   54.040   1.4835   30.297   1.4329   27.355   2.6528   31.509   1.7027   52.046   2.5485   56.035   1.5193 -3.988861 2.967070 
1 1 1  -10    5   15 o   29.198   1.6028   9.0710   0.7993   7.7639   1.5605   9.5360   0.9307   27.600   2.8270   30.796   1.5111 -3.195982 3.205505 
1 1 1  -10    5   16 o   21.503   2.2097   6.0351   0.7312   2.6237   1.2984   7.6192   0.8848   15.514   4.1160   27.492   1.6091 -11.97845 4.419325 
1 1 1  -10    5   17 o   26.418   1.9058   0.0000   0.0000  ?   ?    7.1017   1.0069  ?   ?    26.418   1.9058      ?      ? 
1 1 1  -10    5   18 o   14.905   1.7200   2.2856   0.3805   2.4430   0.9064   2.2520   0.4192   14.901   3.1396   14.909   1.4060 -0.7410049E-02 3.440037 
1 1 1  -10    5   19 o   10.344   2.7379   1.1894   0.5754   1.1894   0.5754  ?   ?    10.344   2.7379  ?   ?       ?      ? 
1 1 1  -10    5   20 o   11.973   3.9680   1.7124   1.1078   1.7124   1.1078  ?   ?    11.973   3.9680  ?   ?       ?      ? 
1 1 1  -10    6    1 o  106.245   2.4618  114.390   4.5914  111.306   8.9274  115.500   5.3538  105.145   4.2453  107.345   2.4937 -2.200256 4.923518 
1 1 1  -10    6    3 o   48.307   1.7743   0.0000   0.0000  ?   ?    23.361   1.7142  ?   ?    48.307   1.7743      ?      ? 
1 1 1  -10    6    4 o  113.788   2.7759  128.684   5.8568  134.111   10.574  126.282   7.0346  115.390   4.5817  112.186   3.1353 3.204742 5.551706 
1 1 1  -10    6    5 o   83.120   2.0124   72.003   3.0390   62.569   5.4183   76.333   3.6707   78.938   3.4320   87.302   2.1023 -8.363350 4.024716 
1 1 1  -10    6    6 o  119.530   2.7030  145.003   5.6720  140.734   11.019  146.541   6.6158  118.169   4.6625  120.891   2.7363 -2.722267 5.406088 
1 1 1  -10    6    7 o   87.694   2.1000   76.312   3.1575   78.814   6.4580   75.525   3.6196   88.554   3.6464   86.834   2.0842 1.720276 4.199999 
1 1 1  -10    6    8 o  127.265   3.0094  165.243   7.3778  154.782   11.978  171.637   9.3649  123.847   4.8360  130.683   3.5831 -6.835739 6.018727 
1 1 1  -10    6    9 o  111.868   2.5694  123.265   4.8635  130.584   10.199  121.111   5.5331  113.824   4.4802  109.913   2.5170 3.910759 5.138875 
1 1 1  -10    6   10 o   80.963   1.9501   66.935   2.7941   63.281   5.3255   68.323   3.2821   79.344   3.3559   82.583   1.9872 -3.238831 3.900165 
1 1 1  -10    6   11 o   39.471   1.7208   16.410   1.1401   14.191   2.2945   17.137   1.3138   37.574   3.0533   41.368   1.5880 -3.794456 3.441590 
1 1 1  -10    6   12 o   86.790   2.0269   76.586   3.0982   73.987   5.9815   77.539   3.6219   85.654   3.4917   87.927   2.0596 -2.272621 4.053838 
1 1 1  -10    6   13 o   31.589   1.7831   9.2962   1.0106   11.780   2.0107   8.4566   1.1689   34.162   2.9430   29.016   2.0142 5.145435 3.566274 
1 1 1  -10    6   14 o   90.448   2.0586   85.022   3.3554   77.824   6.1455   88.079   4.0051   87.379   3.5166   93.517   2.1414 -6.137337 4.117235 
1 1 1  -10    6   15 o   30.008   1.5571   9.2137   0.7962   8.9150   1.6137   9.3098   0.9153   29.589   2.7269   30.427   1.5041 -0.8386822 3.114239 
1 1 1  -10    6   16 o   24.505   1.6214   6.4290   0.6717   5.4926   1.3287   6.7505   0.7785   23.124   2.8731   25.885   1.5037 -2.761742 3.242832 
1 1 1  -10    6   17 o   5.9095   1.9895  -0.9205   0.5980  -1.2189   1.0787  -0.7881   0.7186   6.4622   3.0722   5.3567   2.5287 1.105533 3.979037 
1 1 1  -10    6   18 o   20.321   1.3020   0.0000   0.0000  ?   ?    4.1744   0.5291  ?   ?    20.321   1.3020      ?      ? 
1 1 1  -10    6   19 o   9.7343   2.5356   0.9127   0.6047   0.8203   0.7170   1.1406   1.1257   8.9522   3.1799   10.516   3.9502 -1.564051 5.071108 
1 1 1  -10    6   20 o   5.8530   2.5384   0.0087   0.5498   0.0087   0.5498  ?   ?    5.8530   2.5384  ?   ?       ?      ? 
1 1 1  -10    7    1 o   67.432   1.9294   45.442   2.2330   45.921   4.5364   45.289   2.5654   67.616   3.3545   67.249   1.9074 0.3670044 3.858891 
1 1 1  -10    7    2 o   47.957   2.4342   23.076   2.3313   22.673   3.1996   23.533   3.4038   47.515   3.3670   48.399   3.5165 -0.8836975 4.868477 
1 1 1  -10    7    4 o   21.954   3.5631   5.1169   1.6154   7.1605   2.2209   2.8212   2.3539   26.676   4.1627   17.232   5.7841 9.443434 7.126297 
1 1 1  -10    7    5 o  132.176   2.9747  177.501   6.9189  172.296   13.389  179.396   8.0815  130.637   5.1247  133.716   3.0219 -3.079453 5.949318 
1 1 1  -10    7    6 o  255.827   5.7221  675.841   25.602  659.418   49.913  681.706   29.825  252.172   9.8966  259.482   5.7470 -7.310638 11.44423 
1 1 1  -10    7    7 o   95.713   2.2762   89.028   3.6103   97.319   7.8567   86.808   4.0649   98.342   3.9946   93.084   2.1835 5.258469 4.552383 
1 1 1  -10    7    8 o   49.537   1.7193   24.575   1.4362   24.631   2.9876   24.557   1.6378   49.544   3.0151   49.530   1.6533 0.1459122E-01 3.438679 
1 1 1  -10    7    9 o   47.944   1.7567   23.861   1.4143   21.543   2.8797   24.598   1.6236   46.320   3.1084   49.568   1.6377 -3.248188 3.513480 
1 1 1  -10    7   10 o  131.411   2.9209  177.208   6.8356  167.067   12.879  181.185   8.0654  128.501   5.0112  134.322   3.0023 -5.820465 5.841719 
1 1 1  -10    7   11 o   85.739   2.0355   74.440   3.0275   72.749   6.0001   75.018   3.5067   84.973   3.5306   86.505   2.0269 -1.531906 4.070987 
1 1 1  -10    7   12 o   90.680   2.2444   82.343   3.8097   84.323   6.7272   81.409   4.6223   91.358   3.6818   90.002   2.5679 1.355972 4.488861 
1 1 1  -10    7   13 o   44.587   1.9809   20.112   1.7604   20.612   2.4109   19.541   2.5767   45.201   2.6668   43.972   2.9300 1.229416 3.961867 
1 1 1  -10    7   14 o   22.484   2.2608   5.4868   0.8076   4.7313   1.6648   5.7193   0.9236   21.127   4.0857   23.840   1.9371 -2.712973 4.521614 
1 1 1  -10    7   15 o   12.981   2.4050   2.0739   0.6989  -0.0659   1.4568   2.7136   0.7965   9.6048   4.1483   16.357   2.4348 -6.751887 4.810017 
1 1 1  -10    7   16 o   10.840   2.3546   1.3086   0.5984   0.1911   1.1449   1.7285   0.7019   8.9482   3.7634   12.731   2.8308 -3.783231 4.709208 
1 1 1  -10    7   17 o   12.274   2.3494   1.7594   0.5857   1.1056   1.0834   2.0294   0.6962   10.765   3.9003   13.783   2.6202 -3.018049 4.698719 
1 1 1  -10    7   18 o   20.535   2.4994   4.3488   0.8996   3.9577   1.0465   5.4554   1.7604   19.368   2.7017   21.703   4.2059 -2.334846 4.998867 
1 1 1  -10    8    1 o  121.368   2.9642  147.421   6.7308  150.790   11.895  145.834   8.1635  122.240   4.8654  120.495   3.3875 1.744308 5.928494 
1 1 1  -10    8    2 o   76.350   2.0167   57.069   2.5798   61.084   5.5019   55.937   2.9207   77.965   3.5284   74.735   1.9541 3.230225 4.033351 
1 1 1  -10    8    3 o   24.750   3.8289   6.3946   1.9077   8.8314   2.7153   4.0196   2.6807   29.598   4.5870   19.902   6.1320 9.695721 7.657859 
1 1 1  -10    8    4 o   65.796   3.3462   0.0000   0.0000  ?   ?    43.476   4.4033  ?   ?    65.796   3.3462      ?      ? 
1 1 1  -10    8    5 o   21.744   2.9660   5.4501   1.1221   3.5493   2.0584   6.2538   1.3385   18.514   5.2922   24.973   2.6799 -6.458683 5.932041 
1 1 1  -10    8    6 o  100.082   2.3234  102.013   4.1276   97.474   7.8505  103.748   4.8525   98.421   3.9882  101.743   2.3847 -3.321518 4.646777 
1 1 1  -10    8    7 o   95.814   2.2578   92.262   3.7373   91.966   7.4916   92.361   4.3123   95.617   3.9175   96.011   2.2457 -0.3941498 4.515501 
1 1 1  -10    8    8 o   59.452   1.7840   35.420   1.7774   35.462   3.7288   35.408   2.0219   59.434   3.1369   59.470   1.7000 -0.3631592E-01 3.567914 
1 1 1  -10    8    9 o   86.760   2.0675   75.947   3.1186   74.792   6.1733   76.343   3.6136   86.231   3.5795   87.289   2.0699 -1.058250 4.134905 
1 1 1  -10    8   10 o   41.460   1.8463   15.975   1.4029   20.476   2.6943   14.300   1.6433   45.148   2.9838   37.771   2.1754 7.377731 3.692622 
1 1 1  -10    8   11 o   10.528   3.0495   0.5532   0.8922  -0.6433   2.0841   0.8217   0.9873   10.935   4.8348   10.121   3.7178 0.8134804 6.098920 
1 1 1  -10    8   12 o   38.149   1.6866   14.232   1.0598   15.327   2.3174   13.943   1.1917   39.000   2.9710   37.299   1.5975 1.701305 3.373276 
1 1 1  -10    8   13 o  103.491   2.5478  106.370   4.8219  115.762   8.9985  102.587   5.7110  106.264   4.2340  100.719   2.8351 5.545410 5.095598 
1 1 1  -10    8   14 o   41.842   1.4627   16.937   1.0369   19.018   2.1989   16.342   1.1758   43.341   2.5367   40.342   1.4573 2.998997 2.925487 
1 1 1  -10    8   15 o   36.496   1.6192   14.907   1.0598   9.2925   1.7072   18.427   1.3518   30.193   2.8271   42.798   1.5792 -12.60527 3.238303 
1 1 1  -10    8   16 o   26.549   1.5077   7.7531   0.6704   6.0527   1.3083   8.3585   0.7807   24.283   2.6939   28.815   1.3546 -4.532207 3.015342 
1 1 1  -10    8   17 o   41.279   1.2461   18.298   0.9101   15.135   1.6648   19.647   1.0870   38.415   2.1669   44.143   1.2312 -5.727970 2.492223 
1 1 1  -10    8   18 o   23.325   2.1087   5.4744   0.9012   4.9046   1.0577   6.9841   1.7217   21.554   2.4535   25.096   3.4303 -3.542032 4.217404 
1 1 1  -10    8   19 o   7.5514   2.3798  -0.0979   0.7097   0.0287   0.8906  -0.3184   1.1749   7.3616   3.2119   7.7413   3.5125 -0.3797879 4.759593 
1 1 1  -10    9    1 o   90.321   1.9431   81.602   3.5033   85.148   5.1530   78.554   4.7772   92.136   2.7964   88.506   2.6988 3.630127 3.886297 
1 1 1  -10    9    2 o  165.019   3.1969  274.428   10.551  272.564   14.827  276.340   15.016  164.456   4.5080  165.583   4.5342 -1.127594 6.393850 
1 1 1  -10    9    3 o   60.710   2.3425   37.044   2.8412   38.959   4.0134   35.121   4.0227   62.291   3.2215   59.130   3.4016 3.160744 4.685005 
1 1 1  -10    9    4 o   30.439   2.8476   9.5854   1.6209   8.5529   2.7627   10.127   2.0015   29.117   4.7441   31.762   3.1509 -2.644455 5.695141 
1 1 1  -10    9    5 o   81.466   2.5205   66.411   4.0950   70.398   6.0774   63.095   5.5421   83.688   3.6310   79.243   3.4969 4.444870 5.041041 
1 1 1  -10    9    6 o   66.393   2.1623   0.0000   0.0000  ?   ?    44.160   2.8713  ?   ?    66.393   2.1623      ?      ? 
1 1 1  -10    9    7 o  137.873   3.1023  192.381   7.4418  189.749   14.711  193.287   8.6271  136.980   5.3697  138.766   3.1085 -1.785583 6.204521 
1 1 1  -10    9    8 o   95.932   2.2665   91.550   3.7119   94.163   7.6308   90.740   4.2484   96.709   3.9452   95.154   2.2324 1.555313 4.533027 
1 1 1  -10    9    9 o   90.734   2.3124   80.317   3.8245   88.624   7.2100   77.065   4.5114   93.817   3.8426   87.651   2.5735 6.165871 4.624771 
1 1 1  -10    9   10 o   46.932   1.6825   21.722   1.3394   22.815   2.7939   21.396   1.5262   47.645   2.9320   46.219   1.6511 1.426037 3.364956 
1 1 1  -10    9   11 o  101.585   2.3422  103.585   4.0968  104.777   8.2775  103.199   4.7148  101.774   4.0666  101.395   2.3250 0.3784180 4.684338 
1 1 1  -10    9   12 o   38.988   1.7143   16.066   1.1121   13.891   2.2645   16.757   1.2766   37.091   3.0526   40.884   1.5613 -3.792412 3.428680 
1 1 1  -10    9   13 o   39.799   1.7086   15.185   1.2655   18.155   2.3338   13.949   1.5062   42.365   2.7544   37.232   2.0227 5.132977 3.417293 
1 1 1  -10    9   14 o   44.724   1.6054   20.948   1.3716   17.440   2.1825   23.239   1.7634   41.429   2.6340   48.019   1.8362 -6.589977 3.210817 
1 1 1  -10    9   15 o   31.663   1.7209   11.573   0.9432   6.8015   1.5781   14.224   1.1765   25.741   3.0654   37.586   1.5650 -11.84447 3.441829 
1 1 1  -10    9   16 o   34.704   1.3255   12.849   0.8054   10.849   1.5082   13.647   0.9525   32.589   2.3140   36.818   1.2935 -4.229446 2.651010 
1 1 1  -10    9   17 o   7.0891   2.0731   0.2215   0.4668  -1.1650   1.1242   0.5104   0.5132   6.6808   3.1572   7.4973   2.6875 -0.8165741 4.146197 
1 1 1  -10    9   18 o   6.9496   2.0720   0.1476   0.3359   0.4790   0.9766   0.1031   0.3578   8.7128   3.5504   5.1865   2.1371 3.526292 4.143989 
1 1 1  -10    9   19 o   15.286   2.5025   2.9945   0.7879   3.8494   0.9899   1.5166   1.3015   18.943   2.6128   11.628   4.2689 7.315603 5.004982 
1 1 1  -10   10    1 o  209.923   4.0717  446.743   17.089  439.563   23.811  454.371   24.541  208.205   5.7183  211.642   5.7978 -3.436966 8.143330 
1 1 1  -10   10    2 o  121.097   2.4242  147.303   5.8704  148.635   8.3859  146.022   8.2205  121.630   3.4473  120.563   3.4092 1.067505 4.848351 
1 1 1  -10   10    3 o   31.630   2.3752   10.057   1.4958   11.316   2.1400   8.8550   2.0916   33.573   3.1870   29.687   3.5228 3.886393 4.750487 
1 1 1  -10   10    4 o   39.226   2.8421   15.533   2.2208   16.973   3.1223   14.058   3.1594   41.085   3.7998   37.367   4.2276 3.718414 5.684218 
1 1 1  -10   10    5 o   75.408   1.7498   56.534   2.6274   52.039   3.5208   62.183   3.9468   72.056   2.4431   78.761   2.5056 -6.705589 3.499541 
1 1 1  -10   10    6 f   46.076   3.1004   0.0000   0.0000  ?   ?    21.311   2.8571  ?   ?    46.076   3.1004      ?      ? 
1 1 1  -10   10    7 o   30.496   2.7653   9.4839   1.6411   8.7881   2.5885   9.9516   2.1221   29.522   4.3839   31.469   3.3718 -1.946634 5.530651 
1 1 1  -10   10    8 o   25.402   2.3556   0.0000   0.0000  ?   ?    6.4693   1.1967  ?   ?    25.402   2.3556      ?      ? 
1 1 1  -10   10    9 o   24.105   3.0466   7.2886   1.1264   3.9082   2.3381   8.3101   1.2854   19.421   5.6695   28.790   2.2323 -9.368923 6.093135 
1 1 1  -10   10   10 o   50.084   1.7668   25.625   1.5038   24.344   3.0502   26.036   1.7285   49.190   3.1004   50.979   1.6953 -1.789146 3.533620 
1 1 1  -10   10   11 o   30.007   2.1087   8.7644   1.0403   9.6112   2.2892   8.5440   1.1679   30.831   3.7126   29.183   2.0009 1.648062 4.217432 
1 1 1  -10   10   12 o   25.974   2.2550   7.1231   0.9089   6.3683   2.0476   7.3083   1.0143   24.973   4.0995   26.974   1.8801 -2.000631 4.510043 
1 1 1  -10   10   13 o   19.704   2.7922   4.2978   0.9055   3.5895   1.8919   4.5083   1.0313   18.277   5.0229   21.131   2.4404 -2.853786 5.584347 
1 1 1  -10   10   14 f   71.878   2.2436   52.892   3.2230   55.730   4.6292   50.222   4.4900   73.767   3.1377   69.990   3.2076 3.777321 4.487110 
1 1 1  -10   10   15 o   15.901   2.1831   3.7661   0.7541  -0.6121   1.4463   5.4007   0.8837   8.7007   3.9250   23.102   1.9126 -14.40163 4.366216 
1 1 1  -10   10   16 o   32.752   1.3759   11.812   0.7639   9.1873   1.4624   12.797   0.8959   29.871   2.4479   35.634   1.2571 -5.762806 2.751824 
1 1 1  -10   10   17 o   14.305   2.1439   2.2835   0.4868   2.0683   1.1100   2.3348   0.5417   13.495   3.8956   15.116   1.7917 -1.621068 4.287898 
1 1 1  -10   10   18 o   6.9481   2.1402   0.0719   0.4831  -0.1608   1.0397   0.1360   0.5456   7.6301   3.3890   6.2661   2.6146 1.364001 4.280303 
1 1 1  -10   10   19 o   8.9846   2.6180   0.4896   0.7838   0.9187   0.9738  -0.3000   1.3210   9.7113   3.6678   8.2580   3.7368 1.453272 5.236074 
1 1 1  -10   11    1 o  257.197   4.9995  675.769   25.686  656.824   35.298  697.092   37.449  253.458   6.9633  260.935   7.1759 -7.476334 9.999085 
1 1 1  -10   11    2 o  153.941   3.0095  238.770   9.2617  242.585   13.331  235.211   12.877  155.117   4.2971  152.765   4.2146 2.352234 6.018923 
1 1 1  -10   11    3 o   71.984   1.7619   51.571   2.5245   55.805   3.8045   48.241   3.3743   74.600   2.5500   69.369   2.4321 5.231575 3.523859 
1 1 1  -10   11    4 o  111.633   2.2692  125.094   5.0650  122.577   7.0597  127.763   7.2709  110.479   3.1951  112.788   3.2233 -2.308998 4.538480 
1 1 1  -10   11    5 o   70.846   2.4885   50.531   3.5199   52.141   4.8892   48.799   5.0717   72.032   3.3937   69.660   3.6404 2.372284 4.976917 
1 1 1  -10   11    6 o  115.286   2.8047  133.745   6.1245  133.541   7.5357  134.143   10.512  115.285   3.2683  115.286   4.5589 -0.8239746E-03 5.609430 
1 1 1  -10   11    7 o   75.111   1.7385   56.423   2.6076   53.902   3.5686   59.312   3.8196   73.318   2.4337   76.904   2.4834 -3.586571 3.477032 
1 1 1  -10   11    9 o   90.174   2.6643   81.878   4.8010   78.134   6.6344   85.994   6.9562   88.013   3.7690   92.334   3.7669 -4.321190 5.328649 
1 1 1  -10   11   10 o   46.559   1.9412   0.0000   0.0000  ?   ?    21.735   1.8076  ?   ?    46.559   1.9412      ?      ? 
1 1 1  -10   11   11 o   80.166   2.0008   65.409   3.1528   51.336   4.4374   79.755   4.4803   71.306   3.1115   89.025   2.5163 -17.71885 4.001644 
1 1 1  -10   11   12 o   79.007   1.9218   63.755   2.6464   61.733   5.1893   64.465   3.0766   77.940   3.3290   80.074   1.9211 -2.133789 3.843587 
1 1 1  -10   11   13 o   79.054   2.4190   63.137   3.7874   58.577   4.9572   69.531   5.8701   75.743   3.2724   82.365   3.5635 -6.621338 4.838073 
1 1 1  -10   11   14 o   23.258   2.2693   5.8842   0.8267   5.1460   1.7387   6.0998   0.9397   21.925   4.1169   24.591   1.9106 -2.665932 4.538640 
1 1 1  -10   11   15 o   7.8162   2.4250  -0.1411   0.7132  -1.7155   1.4754   0.3390   0.8147   7.5297   3.5860   8.1026   3.2655 -0.5728822 4.850050 
1 1 1  -10   11   16 o   36.078   1.3614   13.596   0.8379   12.656   1.6750   13.910   0.9677   35.032   2.3907   37.124   1.3033 -2.091461 2.722826 
1 1 1  -10   11   17 o   26.374   1.4091   7.2091   0.6049   7.0212   1.3046   7.2606   0.6828   25.948   2.5138   26.799   1.2739 -0.8502846 2.818166 
1 1 1  -10   11   18 o   21.920   1.7226   5.5834   0.6396   4.0753   1.1852   6.2032   0.7598   19.242   3.0795   24.597   1.5445 -5.354498 3.445142 
1 1 1  -10   11   19 o   11.169   2.8295   1.0694   0.8309   0.2365   1.0338   2.5885   1.3962   8.1721   3.5114   14.166   4.4377 -5.994314 5.658929 
1 1 1  -10   12    1 o   52.069   1.8767   27.252   1.9497   26.444   2.8316   27.981   2.6885   51.326   2.7584   52.811   2.5454 -1.485226 3.753385 
1 1 1  -10   12    2 o  116.695   2.3586  136.854   5.5034  138.208   7.8853  135.568   7.6845  117.252   3.3625  116.137   3.3084 1.115456 4.717213 
1 1 1  -10   12    3 o   96.026   2.0336   92.558   3.9053   92.968   5.5642   92.160   5.4824   96.234   2.8910   95.819   2.8608 0.4149170 4.067197 
1 1 1  -10   12    4 o  173.904   3.3774  305.461   11.743  300.336   16.344  310.929   16.882  172.411   4.7398  175.397   4.8125 -2.986206 6.754714 
1 1 1  -10   12    5 o   47.563   2.2720   19.185   1.9138   15.702   2.1763   31.068   4.0196   39.556   2.7508   55.570   3.6167 -16.01423 4.543972 
1 1 1  -10   12    6 o  118.776   3.3393  141.825   7.8980  150.079   11.848  135.225   10.595  121.833   4.8626  115.719   4.5780 6.113785 6.678525 
1 1 1  -10   12    7 o  105.255   2.1438  111.300   4.5126  111.848   6.4174  110.763   6.3468  105.510   3.0411  105.000   3.0223 0.5098343 4.287505 
1 1 1  -10   12    8 o   55.967   1.6840   31.276   1.8802   33.816   2.7792   29.131   2.5533   58.052   2.3937   53.883   2.3693 4.169498 3.368003 
1 1 1  -10   12    9 o  136.166   2.6684  187.161   7.2664  185.585   10.204  188.782   10.351  135.589   3.7627  136.744   3.7846 -1.155487 5.336804 
1 1 1  -10   12   10 o  121.626   2.4156  149.394   5.8759  150.000   8.3456  148.798   8.2744  121.868   3.4240  121.384   3.4084 0.4838867 4.831264 
1 1 1  -10   12   11 o   19.093   2.9330   3.9676   0.9112   3.4193   2.0318   4.1056   1.0195   18.004   5.2944   20.182   2.5259 -2.177233 5.866022 
1 1 1  -10   12   12 o   62.237   1.9590   0.0000   0.0000  ?   ?    38.969   2.4384  ?   ?    62.237   1.9590      ?      ? 
1 1 1  -10   12   13 o   7.4482   3.3731   0.0000   0.0000  ?   ?   -0.5551   1.0786  ?   ?    7.4482   3.3731      ?      ? 
1 1 1  -10   12   16 o   11.093   2.1311   1.4960   0.6048  -0.8355   1.2768   2.1707   0.6868   7.6776   3.5447   14.508   2.3670 -6.830739 4.262298 
1 1 1  -10   12   17 o   5.8653   1.9534  -0.4043   0.4736  -1.2789   1.1443  -0.2236   0.5202   6.5238   3.1201   5.2068   2.3511 1.317055 3.906795 
1 1 1  -10   12   18 o   14.604   2.2388   2.5370   0.5738   2.1197   1.1304   2.6819   0.6659   13.216   3.9641   15.992   2.0821 -2.775622 4.477633 
1 1 1  -10   13    1 o  100.991   2.1228  102.543   4.2875  101.782   6.0318  103.321   6.0957  100.613   2.9975  101.369   3.0067 -0.7559586 4.245600 
1 1 1  -10   13    2 o  176.693   3.4417  315.570   12.142  304.550   16.595  328.265   17.812  173.419   4.7847  179.966   4.9486 -6.547165 6.883482 
1 1 1  -10   13    3 o  114.753   2.3366  132.181   5.3566  127.683   7.3628  137.239   7.8074  112.690   3.2669  116.816   3.3417 -4.126198 4.673277 
1 1 1  -10   13    4 o   69.390   1.8085   47.868   2.4965   52.635   3.7759   44.165   3.3276   72.427   2.6067   66.353   2.5075 6.074440 3.616957 
1 1 1  -10   13    5 o   93.210   2.0033   87.062   3.7293   90.484   5.4538   84.056   5.1110   94.922   2.8728   91.499   2.7929 3.423103 4.006670 
1 1 1  -10   13    6 o  111.688   3.2755  125.577   7.2834  119.723   9.7598  132.936   10.942  108.807   4.4849  114.569   4.7752 -5.761894 6.551101 
1 1 1  -10   13    7 o   94.714   2.7861   0.0000   0.0000  ?   ?    90.133   5.2776  ?   ?    94.714   2.7861      ?      ? 
1 1 1  -10   13    8 o   86.840   1.8954   75.713   3.2905   73.576   4.5759   78.001   4.7353   85.574   2.6737   88.107   2.6872 -2.533386 3.790729 
1 1 1  -10   13    9 o   75.435   1.7156   57.021   2.5826   59.328   3.8078   55.057   3.5145   76.837   2.4779   74.034   2.3736 2.802498 3.431261 
1 1 1  -10   13   10 o   50.775   1.5952   25.960   1.6177   24.932   2.3161   26.940   2.2605   49.783   2.3262   51.767   2.1834 -1.984291 3.190340 
1 1 1  -10   13   11 o   63.864   2.2391   41.091   2.8599   41.091   2.8599  ?   ?    63.864   2.2391  ?   ?       ?      ? 
1 1 1  -10   13   12 o   46.387   1.7680   22.001   1.5302   21.138   2.6729   22.422   1.8663   45.600   2.9309   47.175   1.9781 -1.574501 3.535932 
1 1 1  -10   13   13 o   49.490   1.7273   23.745   1.5950   27.902   2.9165   21.971   1.9052   52.339   2.7861   46.642   2.0424 5.697353 3.454563 
1 1 1  -10   13   14 o   21.961   2.4683   5.8957   0.8223   3.7814   1.6834   6.5584   0.9424   18.459   4.5766   25.463   1.8504 -7.004753 4.936561 
1 1 1  -10   13   15 o   14.908   2.1793   3.1289   0.7586  -0.6378   1.4008   4.6921   0.9024   8.3939   3.8159   21.423   2.1063 -13.02896 4.358568 
1 1 1  -10   13   16 o   7.9126   3.1882   0.0000   0.0000  ?   ?    0.3721   0.7764  ?   ?    7.9126   3.1882      ?      ? 
1 1 1  -10   13   17 o   20.366   1.5859   0.0000   0.0000  ?   ?    4.2396   0.6460  ?   ?    20.366   1.5859      ?      ? 
1 1 1  -10   13   18 o   9.8596   2.2660   1.1235   0.5504   0.2360   1.0298   1.4784   0.6512   8.2558   3.5245   11.463   2.8490 -3.207586 4.531975 
1 1 1  -10   14    1 o   46.940   1.9773   22.071   1.8529   23.697   2.7173   20.657   2.5331   48.550   2.7984   45.330   2.7941 3.220039 3.954533 
1 1 1  -10   14    2 o  148.909   2.9372  224.023   8.7420  228.045   12.627  220.321   12.115  150.172   4.2042  147.645   4.1027 2.526108 5.874322 
1 1 1  -10   14    3 o   75.731   1.8568   57.142   2.8001   52.763   3.7532   62.640   4.2052   72.489   2.5888   78.973   2.6624 -6.484207 3.713530 
1 1 1  -10   14    4 o   18.501   3.8667   3.4587   1.5681   4.6358   2.2705   2.3854   2.1682   20.950   5.3892   16.052   5.5464 4.898066 7.733416 
1 1 1  -10   14    5 o  120.180   2.4243  144.832   5.8099  137.403   7.8577  153.791   8.6291  116.812   3.3634  123.548   3.4922 -6.736343 4.848511 
1 1 1  -10   14    6 o  105.191   3.0716  111.716   6.4544  106.045   8.8748  118.082   9.4039  102.367   4.3348  108.015   4.3531 -5.648300 6.143253 
1 1 1  -10   14    7 o   16.112   4.1945   0.4258   1.6185  -0.7734   1.8153   5.0748   3.5740   9.9332   4.4422   22.291   7.1162 -12.35792 8.388905 
1 1 1  -10   14    8 o   51.633   1.6450   26.722   1.6970   25.209   2.3439   28.390   2.4601   50.099   2.3393   53.168   2.3135 -3.069138 3.290077 
1 1 1  -10   14    9 o   23.060   2.9771   5.8100   1.2940   3.9617   1.9460   7.2753   1.7327   19.293   5.0025   26.827   3.2293 -7.533731 5.954258 
1 1 1  -10   14   10 o   73.255   1.7045   53.925   2.4932   50.830   3.4112   57.474   3.6530   71.008   2.4020   75.501   2.4191 -4.493599 3.409091 
1 1 1  -10   14   11 o   75.498   1.6845   57.467   2.5401   58.733   3.7054   56.345   3.4889   76.268   2.4292   74.729   2.3344 1.538918 3.369045 
1 1 1  -10   14   12 o   58.655   1.4923   34.509   1.7372   36.883   2.6574   32.737   2.2957   60.376   2.2007   56.935   2.0161 3.441082 2.984608 
1 1 1  -10   14   13 o   44.847   1.6503   20.849   1.4088   18.898   2.3242   21.982   1.7712   43.040   2.7001   46.653   1.8982 -3.613323 3.300551 
1 1 1  -10   14   14 f   25.387   1.8956   6.6625   0.8128   6.5261   1.6685   6.7049   0.9308   25.036   3.3322   25.738   1.8081 -0.7020493 3.791126 
1 1 1  -10   14   15 o   29.012   3.1491   8.8717   1.8272   8.8717   1.8272  ?   ?    29.012   3.1491  ?   ?       ?      ? 
1 1 1  -10   14   16 o   21.837   2.8627   5.3089   1.1424   5.1738   1.3863   5.5947   2.0166   21.998   3.1510   21.676   4.7803 0.3223763 5.725341 
1 1 1  -10   14   17 o   11.437   2.5426   1.2113   0.5629   2.2561   1.2093   0.9223   0.6360   13.652   4.1012   9.2234   3.0066 4.428152 5.085246 
1 1 1  -10   14   18 o   6.2847   2.0699  -0.4001   0.5593  -1.4553   1.2458  -0.1338   0.6259   6.6436   3.1962   5.9259   2.6310 0.7177815 4.139776 
1 1 1  -10   15    1 o   42.926   2.0828   18.557   1.7817   16.529   2.4824   20.711   2.5589   40.495   3.0650   45.356   2.8209 -4.861332 4.165559 
1 1 1  -10   15    2 o   64.370   1.8435   41.461   2.3677   44.539   3.4954   38.850   3.2186   66.566   2.6256   62.174   2.5884 4.391830 3.686926 
1 1 1  -10   15    3 o   77.990   2.4338   60.783   3.4802   59.965   4.1488   62.724   6.3930   77.240   2.6857   78.740   4.0596 -1.499748 4.867545 
1 1 1  -10   15    4 o   78.700   1.8665   61.919   2.9301   57.668   3.9743   66.982   4.3370   75.758   2.6230   81.642   2.6561 -5.883797 3.732968 
1 1 1  -10   15    5 o  106.551   2.2156  114.186   4.7164  117.151   6.8641  111.534   6.4914  107.849   3.1823  105.254   3.0837 2.594742 4.431256 
1 1 1  -10   15    6 o   69.911   3.7114   49.387   5.1893   49.387   5.1893  ?   ?    69.911   3.7114  ?   ?       ?      ? 
1 1 1  -10   15    7 f  107.271   2.2102  116.045   4.7417  116.096   6.6900  115.993   6.7216  107.298   3.1175  107.245   3.1337 0.5247498E-01 4.420318 
1 1 1  -10   15    8 o  106.224   4.5066   0.0000   0.0000  ?   ?   115.298   9.5741  ?   ?   106.224   4.5066      ?      ? 
1 1 1  -10   15    9 o   18.720   3.0845   3.7052   1.2251   5.6127   1.7276   1.7759   1.7375   23.474   3.6799   13.965   4.9513 9.508365 6.169038 
1 1 1  -10   15   10 o   77.933   1.7395   61.317   2.7110   60.675   3.8426   61.953   3.8253   77.521   2.4784   78.344   2.4413 -0.8230515 3.478911 
1 1 1  -10   15   11 o   71.984   1.6496   52.436   2.3744   51.093   3.3423   53.804   3.3739   71.047   2.3522   72.921   2.3134 -1.874657 3.299164 
1 1 1  -10   15   12 o   21.460   2.5392   4.9348   1.0377   3.8570   1.5167   5.8835   1.4229   18.914   4.1239   24.006   2.9637 -5.091478 5.078345 
1 1 1  -10   15   13 o   33.324   1.6113   11.505   1.0509   9.0646   1.5152   13.767   1.4588   29.785   2.5436   36.863   1.9787 -7.077457 3.222588 
1 1 1  -10   15   14 o   13.231   2.8769   1.9238   0.7822   1.6119   1.5682   2.0271   0.9024   12.842   4.6887   13.621   3.3348 -0.7784061 5.753723 
1 1 1  -10   15   15 o   15.153   2.6316   3.0322   0.7927   1.0441   1.6648   3.6150   0.9014   11.636   4.6769   18.670   2.4141 -7.033310 5.263196 
1 1 1  -10   15   16 o   23.300   1.7917   5.7817   0.7043   5.6628   1.4386   5.8192   0.8077   22.787   3.1566   23.814   1.6959 -1.026499 3.583311 
1 1 1  -10   15   17 o   7.3579   2.2790   0.0945   0.5852  -0.6591   1.2585   0.3024   0.6611   7.5536   3.4995   7.1623   2.9203 0.3912482 4.557941 
1 1 1  -10   16    1 o  116.318   2.4091  137.111   5.6038  135.091   7.8607  139.198   7.9909  115.448   3.4044  117.188   3.4094 -1.739655 4.818139 
1 1 1  -10   16    2 o   66.029   1.8829   43.916   2.4779   43.851   3.6573   43.970   3.3691   65.965   2.7722   66.094   2.5487 -0.1287537 3.765734 
1 1 1  -10   16    3 o   93.017   2.0564   87.165   3.8249   85.528   5.3452   88.882   5.4756   92.124   2.9011   93.909   2.9154 -1.785156 4.112870 
1 1 1  -10   16    4 o  108.315   2.2485  117.804   4.8536  125.125   7.2435  111.840   6.5386  111.330   3.2532  105.299   3.1048 6.031799 4.496984 
1 1 1  -10   16    5 o  104.233   2.1758  109.567   4.5347  111.153   6.4985  108.061   6.3308  104.963   3.0956  103.503   3.0582 1.459427 4.351532 
1 1 1  -10   16    6 o   51.747   2.3782   25.968   2.2067   29.644   4.3043   24.657   2.5702   54.009   3.9848   49.485   2.5970 4.524075 4.756356 
1 1 1  -10   16    7 o   15.595   3.8467   2.2657   1.4587   2.3624   2.2866   2.1994   1.8941   16.032   5.6804   15.158   5.1885 0.8734989 7.693376 
1 1 1  -10   16    8 o   50.840   1.7112   25.889   1.7317   27.787   2.6080   24.391   2.3158   52.484   2.4845   49.195   2.3538 3.289917 3.422440 
1 1 1  -10   16    9 o   17.810   4.2981   2.7783   1.6563   2.2560   1.9189   4.3043   3.2801   15.241   5.2224   20.379   6.8278 -5.138468 8.596115 
1 1 1  -10   16   10 o   13.977   3.6151   1.6830   1.1941   1.7852   2.3910   1.6490   1.3783   14.947   5.7172   13.006   4.4260 1.941133 7.230213 
1 1 1  -10   16   11 o   41.900   1.5793   17.778   1.3183   17.661   1.9480   17.876   1.7907   41.750   2.3329   42.050   2.1293 -0.3001060 3.158556 
1 1 1  -10   16   12 o   21.706   2.3829   4.8630   1.0025   5.8923   1.5149   4.0612   1.3371   23.910   3.1680   19.502   3.5604 4.408136 4.765744 
1 1 1  -10   16   13 o   38.914   1.4998   15.488   1.1566   14.650   1.7281   16.168   1.5568   37.904   2.2796   39.923   1.9497 -2.019947 2.999627 
1 1 1  -10   16   14 o   33.084   1.7339   11.484   1.0882   10.691   1.8189   11.926   1.3580   32.000   2.8420   34.168   1.9873 -2.167339 3.467885 
1 1 1  -10   16   15 o   23.473   2.3030   6.8147   0.8472   4.2610   1.5868   7.8330   1.0020   19.251   4.2360   27.696   1.8089 -8.445387 4.606050 
1 1 1  -10   16   16 o   10.115   2.5028   1.1205   0.6521   0.0513   1.3061   1.4755   0.7526   8.8083   3.8660   11.421   3.1795 -2.612609 5.005534 
1 1 1  -10   16   17 o   9.0621   2.8316   0.0669   0.9840   0.0316   1.2554   0.1230   1.5846   8.5702   3.7756   9.5539   4.2211 -0.9837561 5.663274 
1 1 1  -10   17    1 o   33.167   4.1688   13.180   2.3740   8.5158   4.2208   15.339   2.8713   27.565   7.4702   38.770   3.7030 -11.20422 8.337607 
1 1 1  -10   17    2 o   52.720   2.0550   28.227   2.1555   25.073   3.0600   31.334   3.0369   49.749   3.0754   55.692   2.7265 -5.942940 4.109995 
1 1 1  -10   17    3 o   16.383   4.2573   2.3045   1.8846   0.5957   3.1408   3.2659   2.3558   14.896   6.2477   17.869   5.7848 -2.972352 8.514578 
1 1 1  -10   17    4 o  109.255   2.2890  120.948   5.0014  120.656   7.1135  121.232   7.0333  109.115   3.2596  109.395   3.2146 -0.2798767 4.578097 
1 1 1  -10   17    5 o   85.574   1.9600   73.873   3.3500   75.530   4.8868   72.404   4.6013   86.461   2.8260   84.686   2.7167 1.775528 3.920005 
1 1 1  -10   17    6 o   36.439   2.2782   13.431   1.6519   13.850   2.4790   13.096   2.2153   36.926   3.3567   35.951   3.0810 0.9756851 4.556337 
1 1 1  -10   17    7 o   19.682   3.6186   4.0806   1.4077   4.6378   2.2823   3.7385   1.7884   20.701   5.4410   18.664   4.7720 2.036613 7.237151 
1 1 1  -10   17    8 o   16.265   3.5940   2.5695   1.3152   3.8039   2.0446   1.6982   1.7177   18.801   5.2427   13.729   4.9174 5.072016 7.187968 
1 1 1  -10   17    9 f   55.375   1.6729   31.041   1.8494   30.598   2.6863   31.440   2.5498   54.978   2.4430   55.772   2.2860 -0.7933960 3.345735 
1 1 1  -10   17   10 f   33.746   1.8485   11.414   1.2077   12.228   2.0024   10.948   1.5141   34.616   2.8922   32.876   2.3028 1.740433 3.696975 
1 1 1  -10   17   11 o   35.412   1.8283   12.556   1.1795   13.297   2.2017   12.257   1.3968   36.006   3.0574   34.819   2.0058 1.186985 3.656657 
1 1 1  -10   17   12 o   15.475   3.8256   2.3906   1.3019   2.3613   1.4786   2.4916   2.7460   14.752   4.5560   16.197   6.1468 -1.444860 7.651155 
1 1 1  -10   17   13 o   37.462   1.5553   14.445   1.1601   13.442   1.6799   15.359   1.6040   36.161   2.3228   38.763   2.0690 -2.601181 3.110690 
1 1 1  -10   17   14 o   35.463   1.8058   13.703   1.2032   10.998   1.9476   15.373   1.5300   32.211   3.0232   38.716   1.9760 -6.504402 3.611685 
1 1 1  -10   17   15 o   8.4991   2.5255  -0.4747   0.9162  -3.4472   1.5265   1.1994   1.1455   6.1938   3.0852   10.804   3.9994 -4.610609 5.051039 
1 1 1  -10   17   16 f   23.245   1.9177   6.1021   0.7764   5.2450   1.4510   6.4459   0.9190   21.572   3.3630   24.917   1.8441 -3.344954 3.835436 
1 1 1  -10   17   17 o   8.0712   2.4387   0.3166   0.6459   0.0750   1.2573   0.4033   0.7529   8.4690   3.7485   7.6735   3.1205 0.7955613 4.877401 
1 1 1  -10   18    1 o   16.826   4.6254   1.9047   2.4201   3.7628   2.9112  -2.2512   4.3538   19.096   6.4325   14.556   6.6484 4.539845 9.250840 
1 1 1  -10   18    2 o   58.543   2.6315   34.522   2.9758   36.978   4.9603   33.141   3.7195   59.999   4.1337   57.088   3.2577 2.910782 5.263083 
1 1 1  -10   18    3 f   20.644   4.9900   3.5804   2.2551   6.6437   4.4281   2.5077   2.6203   24.622   7.9271   16.667   6.0631 7.954798 9.980018 
1 1 1  -10   18    4 o   36.630   3.1641   14.513   1.8790   12.616   3.9454   15.069   2.1370   34.667   5.6903   38.592   2.7686 -3.925186 6.328137 
1 1 1  -10   18    5 o   38.026   2.2030   14.917   1.6443   13.039   2.4727   16.405   2.2017   35.780   3.4554   40.271   2.7337 -4.490704 4.405961 
1 1 1  -10   18    6 o   12.466   3.4155   0.5163   1.4204  -2.2628   2.2690   2.3069   1.8214   9.7088   4.5580   15.224   5.0879 -5.515419 6.830958 
1 1 1  -10   18    7 o   46.270   1.7913   21.684   1.6511   21.328   2.4342   21.987   2.2471   45.893   2.6520   46.647   2.4087 -0.7538033 3.582575 
1 1 1  -10   18    8 o   76.738   1.8403   58.959   2.7988   65.947   4.3286   53.938   3.6690   80.553   2.6868   72.923   2.5157 7.630386 3.680664 
1 1 1  -10   18    9 o   37.064   1.9420   13.523   1.4146   16.812   2.2678   11.429   1.8098   40.619   2.7916   33.510   2.7004 7.109001 3.883973 
1 1 1  -10   18   10 o   55.779   2.3158   31.557   2.5835   31.557   2.5835  ?   ?    55.779   2.3158  ?   ?       ?      ? 
1 1 1  -10   18   11 o   48.043   1.5134   23.454   1.4527   23.169   2.0942   23.719   2.0169   47.742   2.1933   48.343   2.0860 -0.6013298 3.026885 
1 1 1  -10   18   12 o   36.641   2.5527   13.701   1.7474   12.845   2.0974   15.642   3.1594   35.154   2.9831   38.128   4.1431 -2.974102 5.105354 
1 1 1  -10   18   13 o   40.391   1.5198   16.729   1.2275   16.340   1.7330   17.120   1.7390   39.909   2.1711   40.872   2.1274 -0.9626732 3.039660 
1 1 1  -10   18   14 o   15.315   2.7474   2.8136   0.8865   1.6210   1.3639   3.6860   1.1664   12.341   4.3856   18.290   3.3104 -5.948962 5.494720 
1 1 1  -10   18   15 o   11.136   2.7147   0.9942   0.9600  -1.5970   1.5617   2.5677   1.2170   7.6084   3.6404   14.663   4.0282 -7.054225 5.429401 
1 1 1  -10   18   16 o   12.780   2.8247   1.9931   0.8699   0.9475   1.3721   2.6960   1.1249   10.479   4.2318   15.080   3.7426 -4.600861 5.649345 
1 1 1  -10   19    1 o   15.928   3.8567   2.4674   1.5049   3.4512   2.2176   1.6276   2.0490   17.848   5.5932   14.008   5.3115 3.840428 7.713356 
1 1 1  -10   19    2 o   18.095   5.0314   2.5096   2.5781   1.9897   3.2182   3.4410   4.3074   16.499   6.5494   19.691   7.6397 -3.192871 10.06281 
1 1 1  -10   19    3 o   17.659   3.0202   2.1616   1.6214  -3.6202   2.3759   7.2014   2.2182   8.9609   4.3335   26.358   4.2079 -17.39670 6.040326 
1 1 1  -10   19    4 o   8.8750   3.0230  -3.1488   1.5649  -3.0416   2.3872  -3.2295   2.0721   9.4045   4.5000   8.3455   4.0378 1.058986 6.045956 
1 1 1  -10   19    5 f   32.211   2.1748   10.533   1.3753   8.0221   1.8717   13.480   2.0276   28.000   3.3424   36.423   2.7835 -8.423101 4.349647 
1 1 1  -10   19    6 o   33.248   3.1061   11.160   1.8973   12.539   3.5276   10.598   2.2506   34.389   5.1290   32.106   3.5048 2.282230 6.212164 
1 1 1  -10   19    7 o   21.395   4.0882   5.0534   1.6624   5.0872   3.1934   5.0408   1.9470   21.284   6.7197   21.505   4.6582 -0.2213345 8.176387 
1 1 1  -10   19    8 o   59.597   2.3405   36.651   2.7375   35.307   4.2579   37.597   3.5740   58.502   3.6391   60.692   2.9444 -2.189274 4.681087 
1 1 1  -10   19    9 o   31.597   3.1252   10.747   1.6589   10.413   3.2491   10.864   1.9294   30.631   5.5038   32.564   2.9624 -1.933598 6.250418 
1 1 1  -10   19   10 o   23.638   3.7120   5.3989   1.4791   8.3178   3.2027   4.6076   1.6676   26.748   6.1171   20.528   4.2067 6.220041 7.423946 
1 1 1  -10   19   11 o   28.796   3.2292   9.9325   1.5437   7.2811   2.8459   11.038   1.8375   24.896   5.8151   32.697   2.8099 -7.800741 6.458357 
1 1 1  -10   19   12 o   36.286   2.1588   13.501   1.5667   13.501   1.5667  ?   ?    36.286   2.1588  ?   ?       ?      ? 
1 1 1  -10   19   13 o   11.321   4.5375   0.9979   1.5608   0.9979   1.5608  ?   ?    11.321   4.5375  ?   ?       ?      ? 
1 1 1  -10   19   14 o   15.276   2.8589   2.7290   0.8923   2.2371   1.2092   3.3172   1.3222   13.765   4.0942   16.787   3.9913 -3.022770 5.717775 
1 1 1  -10   19   15 o   15.013   4.4674   0.0000   0.0000  ?   ?    2.8611   1.4395  ?   ?    15.013   4.4674      ?      ? 
1 1 1  -10   19   16 o   22.508   2.4028   5.6337   1.0080   3.7133   1.3096   8.4261   1.5791   17.419   3.8611   27.597   2.8610 -10.17736 4.805513 
1 1 1  -10   20    1 o   61.885   1.8626   38.922   2.3039   37.615   3.1919   40.343   3.3289   60.805   2.6247   62.964   2.6435 -2.158890 3.725178 
1 1 1  -10   20    2 o   60.853   1.8775   37.593   2.2828   38.990   3.3193   36.339   3.1445   61.914   2.6806   59.791   2.6295 2.122765 3.755017 
1 1 1  -10   20    3 o   64.217   4.2959   0.0000   0.0000  ?   ?    43.074   5.5173  ?   ?    64.217   4.2959      ?      ? 
1 1 1  -10   20    4 o   48.710   2.1750   22.053   1.9151   29.663   3.7937   19.451   2.2185   53.656   3.5352   43.763   2.5346 9.893105 4.349981 
1 1 1  -10   20    5 o   48.640   1.8579   24.085   1.8044   23.293   2.5989   24.822   2.5071   47.839   2.7163   49.440   2.5355 -1.601215 3.715799 
1 1 1  -10   20    6 o   43.610   2.0042   19.481   1.7357   16.973   2.4657   21.945   2.4438   40.756   3.0250   46.464   2.6298 -5.707867 4.008312 
1 1 1  -10   20    7 o   62.441   1.7349   39.386   2.1574   41.744   3.2356   37.498   2.8947   64.088   2.5244   60.795   2.3807 3.293007 3.469892 
1 1 1  -10   20    8 o   31.704   2.1424   10.353   1.3402   10.255   2.0643   10.425   1.7620   31.499   3.2768   31.910   2.7608 -0.4105949 4.284802 
1 1 1  -10   20    9 o   15.493   3.2376   2.6749   1.0993   1.9348   1.6867   3.2215   1.4495   13.895   4.8831   17.092   4.2525 -3.196384 6.475246 
1 1 1  -10   20   10 o   35.230   1.7711   12.742   1.2452   12.617   1.8170   12.853   1.7098   35.035   2.5931   35.426   2.4132 -0.3902626 3.542280 
1 1 1  -10   20   11 o   26.723   2.3660   7.5975   1.1761   5.0114   1.5842   10.773   1.7555   21.272   3.8665   32.175   2.7281 -10.90293 4.732031 
1 1 1  -10   20   12 o   13.542   2.8811   1.6475   1.0889  -0.8031   1.5643   3.9508   1.5166   8.5907   3.9493   18.493   4.1959 -9.901793 5.762203 
1 1 1  -10   20   13 o   29.496   1.8854   9.3342   1.1034   8.4475   1.6052   10.128   1.5192   28.019   2.8645   30.974   2.4524 -2.954615 3.770884 
1 1 1  -10   20   14 o   10.099   3.3258  -0.5935   1.5208  -0.5192   1.8214  -0.7646   2.7639   9.3021   4.2701   10.896   5.0999 -1.593528 6.651531 
1 1 1  -10   20   15 o   11.484   4.5171   0.0000   0.0000  ?   ?    1.3389   1.5178  ?   ?    11.484   4.5171      ?      ? 
1 1 1  -10   21    1 o   44.776   2.0714   20.405   1.8412   17.321   2.4746   24.229   2.7558   40.989   3.0186   48.563   2.8373 -7.574879 4.142739 
1 1 1  -10   21    2 o   38.040   2.2934   14.954   1.7397   13.488   2.4277   16.501   2.4942   36.078   3.3646   40.003   3.1174 -3.925774 4.586831 
1 1 1  -10   21    3 o   61.782   1.8945   38.585   2.3259   33.245   3.1257   45.211   3.4818   57.012   2.7412   66.552   2.6158 -9.539921 3.789075 
1 1 1  -10   21    4 o   31.718   2.5504   10.596   1.5897   8.6428   2.2919   12.408   2.2068   28.729   3.9888   34.708   3.1791 -5.979605 5.100727 
1 1 1  -10   21    5 o   40.960   3.2581   17.624   2.5965   16.852   3.2832   18.913   4.2424   40.038   4.1000   41.882   5.0647 -1.844017 6.516271 
1 1 1  -10   21    6 o   22.901   3.2534   5.9818   1.4480   3.6925   2.1280   7.9556   1.9760   18.161   5.4373   27.642   3.5742 -9.480598 6.506837 
1 1 1  -10   21    7 o   50.377   1.7919   25.955   1.8032   25.474   2.5997   26.400   2.5034   49.896   2.6051   50.857   2.4612 -0.9611053 3.583842 
1 1 1  -10   21    8 o   37.360   1.9321   14.354   1.4391   14.180   2.1127   14.506   1.9657   37.105   2.8469   37.615   2.6130 -0.5099106 3.864236 
1 1 1  -10   21    9 o   10.642   3.1324   0.3870   1.1413  -0.4601   1.6977   1.0856   1.5417   9.5888   4.2918   11.696   4.5638 -2.107361 6.264873 
1 1 1  -10   21   10 o   32.522   1.8957   11.090   1.2165   9.1499   1.7301   12.986   1.7108   29.566   2.9259   35.478   2.4110 -5.912451 3.791311 
1 1 1  -10   21   11 f   37.346   1.8364   14.596   1.3700   14.014   1.9558   15.156   1.9195   36.566   2.6744   38.126   2.5173 -1.559448 3.672747 
1 1 1  -10   21   12 o   43.964   1.6443   20.036   1.4373   17.336   1.9403   23.319   2.1395   40.660   2.3860   47.268   2.2631 -6.607273 3.288543 
1 1 1  -10   21   13 o   18.984   2.8360   4.3157   1.0645   3.1097   1.5385   5.4233   1.4744   15.815   4.5932   22.153   3.3277 -6.338304 5.671968 
1 1 1  -10   21   14 o   10.912   3.1640   1.0362   1.0945   0.8835   1.7186   1.1404   1.4196   10.913   4.6014   10.911   4.3441 0.2134323E-02 6.328023 
1 1 1  -10   22    1 o   42.349   2.0832   18.540   1.7593   19.336   2.6085   17.876   2.3828   43.140   3.0233   41.558   2.8669 1.582130 4.166434 
1 1 1  -10   22    2 o   53.584   2.6615   30.656   2.5459   31.212   3.0141   29.273   4.7561   55.089   2.7357   52.079   4.5662 3.009880 5.323029 
1 1 1  -10   22    3 o   11.812   3.6182   0.1122   1.5718  -0.2671   2.4078   0.3939   2.0749   11.784   5.2051   11.841   5.0272 -0.5726337E-01 7.236421 
1 1 1  -10   22    4 o   18.875   3.8020   4.0519   1.4988   4.0921   2.2368   4.0193   2.0191   18.928   5.5516   18.822   5.1962 0.1067848 7.603987 
1 1 1  -10   22    5 o   10.597   3.2398  -0.4735   1.3793  -2.6465   2.1305   1.0942   1.8096   8.8142   4.2256   12.380   4.9123 -3.565838 6.479671 
1 1 1  -10   22    6 o   23.568   5.1028   6.8674   2.5447   6.9872   3.0570   6.5973   4.5921   24.226   6.2644   22.910   8.0567 1.316887 10.20551 
1 1 1  -10   22    7 o   39.308   1.8492   15.916   1.4530   15.367   2.0562   16.465   2.0535   38.609   2.6629   40.007   2.5664 -1.397949 3.698313 
1 1 1  -10   22    8 o   32.247   2.1622   11.035   1.3707   8.8755   1.9500   13.145   1.9272   28.928   3.3704   35.566   2.7093 -6.637865 4.324366 
1 1 1  -10   22    9 o   25.613   2.3909   6.9306   1.2203   7.4174   1.8233   6.5357   1.6423   26.390   3.4544   24.836   3.3063 1.554438 4.781725 
1 1 1  -10   22   10 o   14.335   3.3961   2.3795   1.1493   2.1970   1.6977   2.5339   1.5615   13.951   4.8994   14.719   4.7042 -0.7677717 6.792186 
1 1 1  -10   22   11 o   17.397   4.2698   3.7954   1.6123   3.5646   1.8148   4.6602   3.5122   16.857   5.0161   17.938   6.9111 -1.081224 8.539551 
1 1 1  -10   22   12 o   33.524   1.8708   11.885   1.2430   9.8811   1.6964   14.208   1.8265   30.375   2.7924   36.673   2.4903 -6.297298 3.741516 
1 1 1  -10   22   13 o   10.198   3.0380   0.7085   1.0580   0.5089   1.5773   0.8718   1.4266   10.030   4.3240   10.366   4.2687 -0.3353224 6.076070 
1 1 1  -10   22   14 o   12.977   3.3479   2.1295   1.1761   1.2789   1.8353   2.7221   1.5319   11.539   4.8037   14.415   4.6647 -2.876604 6.695898 
1 1 1  -10   23    1 f   29.355   2.9748   9.6543   1.6594   7.5461   2.3702   11.681   2.3239   25.624   4.8024   33.085   3.5120 -7.461056 5.949561 
1 1 1  -10   23    2 o   46.244   2.1396   22.447   1.9775   22.612   2.8543   22.296   2.7423   46.368   3.0779   46.119   2.9731 0.2489433 4.279289 
1 1 1  -10   23    3 o   12.279   3.6633   0.6753   1.5687  -0.2159   2.4047   1.3355   2.0697   11.557   5.1419   13.000   5.2190 -1.443760 7.326529 
1 1 1  -10   23    4 o   18.490   3.8770   4.1417   1.5658   3.2683   2.3882   4.8001   2.0737   16.790   5.8191   20.189   5.1248 -3.399292 7.754080 
1 1 1  -10   23    5 o   18.000   3.7334   3.9152   1.4628   3.0019   2.2683   4.5655   1.9139   16.206   5.6659   19.794   4.8632 -3.587481 7.466814 
1 1 1  -10   23    6 o   24.925   2.9354   6.8044   1.4283   7.6074   2.1450   6.1648   1.9145   26.418   4.0598   23.433   4.2408 2.984623 5.870779 
1 1 1  -10   23    7 o   8.9323   2.9641  -1.7059   1.3335  -0.6765   2.0180  -2.5037   1.7766   10.122   4.5957   7.7427   3.7448 2.379292 5.928253 
1 1 1  -10   23    8 o   12.299   4.0193  -0.7166   2.1046  -0.4883   2.4653  -1.3300   4.0413   11.269   5.1019   13.329   6.2120 -2.059665 8.038567 
1 1 1  -10   23    9 o   38.008   1.9621   15.278   1.4768   14.141   2.1915   16.224   1.9987   36.551   2.9979   39.465   2.5323 -2.913574 3.924283 
1 1 1  -10   23   10 f   10.741   3.1864   0.7556   1.1547   0.4419   1.7986   0.9756   1.5061   10.587   4.5913   10.894   4.4194 -0.3067789 6.372714 
1 1 1  -10   23   11 o   23.394   3.0752   6.9855   1.3185   4.6664   2.1169   8.4555   1.6853   18.850   5.3601   27.938   3.0161 -9.088377 6.150421 
1 1 1  -10   23   12 o   43.265   1.7131   19.807   1.4761   18.373   1.9800   21.602   2.2147   41.559   2.3822   44.971   2.4624 -3.412083 3.426138 
1 1 1  -10   23   13 o   12.646   3.3097   1.8855   1.1245   1.4524   1.6043   2.3038   1.5765   11.742   4.6359   13.549   4.7249 -1.807429 6.619363 
1 1 1  -10   24    1 o   66.317   2.7709   46.200   3.6752   46.200   3.6752  ?   ?    66.317   2.7709  ?   ?       ?      ? 
1 1 1  -10   24    2 o   19.566   3.8769   3.5039   1.8065   9.4132   3.1006   0.4671   2.2227   27.365   5.8376   11.767   5.1035 15.59828 7.753892 
1 1 1  -10   24    3 o   15.378   4.0292   2.3900   1.6753   3.9885   2.5932   1.2448   2.1949   17.866   6.0710   12.890   5.2992 4.975794 8.058475 
1 1 1  -10   24    4 o   13.961   3.8669   1.8746   1.5728   1.6692   2.3353   2.0452   2.1276   13.772   5.5376   14.150   5.3987 -0.3779106 7.733790 
1 1 1  -10   24    5 o   35.004   2.3731   13.189   1.6510   11.962   2.3795   14.329   2.2928   33.268   3.5763   36.740   3.1203 -3.471909 4.746118 
1 1 1  -10   24    6 o   15.707   3.8369   2.9041   1.4623   3.4327   2.2077   2.4909   1.9518   16.690   5.6016   14.724   5.2449 1.965912 7.673760 
1 1 1  -10   24    7 o   11.633   3.4909   0.3406   1.4571   1.6747   2.1590  -0.7754   1.9747   13.472   5.3593   9.7934   4.4749 3.678883 6.981889 
1 1 1  -10   24    8 o   20.242   3.4137   5.0547   1.3749   4.1164   2.0210   5.8630   1.8758   18.089   5.2679   22.395   4.3430 -4.305717 6.827341 
1 1 1  -10   24    9 o   10.433   3.1981  -0.2024   1.3497  -2.1078   1.9360   1.5994   1.8826   8.2731   3.9811   12.593   5.0061 -4.319923 6.396107 
1 1 1  -10   24   10 o   14.207   4.2907   1.6288   1.9467   0.6665   2.2868   4.1620   3.7102   11.666   5.1179   16.748   6.8883 -5.081923 8.581466 
1 1 1  -10   24   11 o   11.832   3.3484   1.4582   1.2066   1.1942   1.7402   1.7026   1.6744   11.408   4.7090   12.255   4.7615 -0.8463430 6.696706 
1 1 1  -10   24   12 o   21.664   2.8400   5.5249   1.1907   4.1272   1.6191   7.1713   1.7573   18.143   4.4824   25.185   3.4887 -7.041996 5.679993 
1 1 1  -10   25    1 o   17.271   4.8516   4.2674   2.7599   6.1950   3.4719   0.9586   4.5488   19.977   7.0074   14.566   6.7118 5.411269 9.703182 
1 1 1  -10   25    2 o   19.494   4.1138   6.0169   2.2382  -0.3955   4.3322   8.3518   2.6142   13.421   6.3003   25.567   5.2914 -12.14537 8.227603 
1 1 1  -10   25    3 o   23.316   4.4973   8.1058   2.2567   5.6690   3.8835   9.3482   2.7729   19.228   7.3061   27.404   5.2465 -8.175850 8.994693 
1 1 1  -10   25    4 o   22.152   4.7779   7.2258   2.2951   6.3342   4.3538   7.5689   2.7008   20.022   7.6988   24.281   5.6606 -4.258587 9.555828 
1 1 1  -10   25    5 o   12.437   3.9763   0.2476   1.9744   0.5353   3.5493   0.1186   2.3759   13.480   6.1112   11.393   5.0889 2.087352 7.952584 
1 1 1  -10   25    6 o   19.235   3.6813   4.8054   1.4502   4.6630   2.1477   4.9247   1.9662   18.773   5.4186   19.696   4.9845 -0.9231377 7.362502 
1 1 1  -10   25    7 o   31.068   3.7999   10.889   2.3611   10.889   2.3611  ?   ?    31.068   3.7999  ?   ?       ?      ? 
1 1 1  -10   25    8 o   9.3559   3.0912  -1.0289   1.4107  -1.0051   2.1653  -1.0465   1.8594   9.7406   4.5425   8.9713   4.1937 0.7693272 6.182368 
1 1 1  -10   25    9 o   7.8275   2.7009  -2.6769   1.3902  -4.0692   2.1911  -1.7387   1.7986   7.5832   3.7659   8.0718   3.8727 -0.4886045 5.401859 
1 1 1  -10   25   10 o   10.225   3.1290  -0.0926   1.2926   1.7204   1.8164  -1.9528   1.8399   12.446   4.9268   8.0038   3.8588 4.441800 6.258055 
1 1 1  -10   26    1 o   22.142   3.8322   6.6585   1.6856   6.6866   2.3936   6.6308   2.3741   22.175   5.4326   22.109   5.4065 0.6588936E-01 7.664433 
1 1 1  -10   26    2 o   19.459   4.7974   6.4075   2.5069   7.5008   2.9846   3.7876   4.6199   22.632   6.3418   16.287   7.2001 6.345051 9.594799 
1 1 1  -10   26    3 o   15.622   4.0583   3.1686   1.6865   2.3633   2.3348   4.0472   2.4388   14.143   5.5898   17.101   5.8850 -2.958073 8.116586 
1 1 1  -10   26    4 o   33.915   2.6805   13.038   1.8168   13.037   2.6176   13.038   2.5237   33.832   3.8685   33.999   3.7115 -0.1662674 5.361036 
1 1 1  -10   26    5 o   13.947   3.8612   2.1610   1.6505   0.7945   2.4296   3.3320   2.2491   12.066   5.2845   15.828   5.6310 -3.761734 7.722313 
1 1 1  -10   26    6 o   13.247   3.6240   1.6796   1.5757  -0.8469   2.4132   3.5572   2.0804   10.271   4.7921   16.222   5.4376 -5.950670 7.247933 
1 1 1  -10   26    7 o   13.693   3.7039   2.2239   1.5356   0.6009   2.2961   3.5374   2.0656   11.394   5.0516   15.991   5.4183 -4.596431 7.407865 
1 1 1  -10   26    8 f   39.686   2.2225   17.620   1.7392   16.285   2.6106   18.686   2.3320   37.932   3.4412   41.440   2.8137 -3.508045 4.445042 
1 1 1  -10   26    9 o   20.461   3.5665   5.5944   1.4881   4.1215   2.1885   6.8612   2.0296   17.244   5.5749   23.678   4.4496 -6.434263 7.132909 
1 1 1  -10   26   10 f   42.311   3.3989   23.293   2.2260   23.728   2.5203   21.751   4.7468   46.562   2.7064   38.060   6.2359 8.501873 6.797898 
1 1 1  -10   27    1 f   8.9400   3.0692  -2.8023   1.7156  -1.7016   2.4906  -3.7960   2.3665   9.7181   4.6372   8.1619   4.0222 1.556216 6.138488 
1 1 1  -10   27    2 o   14.701   3.9972   2.8643   1.6558   2.9556   2.3016   2.7664   2.3839   14.861   5.6311   14.540   5.6747 0.3210239 7.994491 
1 1 1  -10   27    3 o   11.483   3.6011   0.5734   1.6591   1.1199   2.3248   0.0061   2.3685   12.077   5.2285   10.889   4.9531 1.188420 7.202126 
1 1 1  -10   27    4 o   16.028   4.8240   3.8062   2.5793   3.3667   3.1099   4.7747   4.6169   15.364   6.3106   16.693   7.2978 -1.328603 9.647924 
1 1 1  -10   27    5 o   13.703   3.8728   2.2668   1.5829   2.5763   2.4714   2.0515   2.0612   14.208   5.7034   13.198   5.2408 1.010441 7.745590 
1 1 1  -10   27    6 o   11.152   3.5027   0.4365   1.5355   0.6466   2.4557   0.3017   1.9676   11.743   5.2130   10.560   4.6797 1.183176 7.005395 
1 1 1  -10   27    7 o   19.067   4.0318   5.1812   1.7538   3.4831   2.5405   6.7272   2.4242   15.778   5.9328   22.356   5.4610 -6.577970 8.063527 
1 1 1  -10   27    8 o   35.769   2.3681   14.550   1.6614   11.454   2.3147   17.840   2.3862   31.376   3.6886   40.162   2.9707 -8.785357 4.736163 
1 1 1  -10   28    3 o   16.261   4.0360   4.0721   1.6891   2.7889   2.3706   5.3952   2.4073   13.917   5.5861   18.606   5.8268 -4.689883 8.071930 
1 1 1  -10   28    4 o   10.223   3.3589  -0.4857   1.6820  -1.6096   2.4266   0.5537   2.3336   9.3667   4.4951   11.079   4.9923 -1.711934 6.717827 
1 1 1  -10   28    5 o   9.9704   3.3086  -0.7492   1.6652   0.3251   2.5129  -1.5902   2.2233   11.003   5.0361   8.9379   4.2926 2.065042 6.617285 
1 1 1   -9    0    2 o  153.745   4.1889   0.0000   0.0000  ?   ?   237.318   12.859  ?   ?   153.745   4.1889 0.000000 0.000000 
1 1 1   -9    0    3 o   18.234   4.2246   0.0000   0.0000  ?   ?    3.8180   1.3386  ?   ?    18.234   4.2246 0.000000 0.000000 
1 1 1   -9    0    4 o   28.545   2.6468   0.0000   0.0000  ?   ?    8.3623   1.4868  ?   ?    28.545   2.6468 0.000000 0.000000 
1 1 1   -9    0    5 o  248.681   9.5937   0.0000   0.0000  ?   ?   626.927   47.561  ?   ?   248.681   9.5937 0.000000 0.000000 
1 1 1   -9    0    6 o   75.897   2.3204   0.0000   0.0000  ?   ?    57.796   3.5149  ?   ?    75.897   2.3204 0.000000 0.000000 
1 1 1   -9    0    8 o  251.813   6.8233   0.0000   0.0000  ?   ?   639.295   34.308  ?   ?   251.813   6.8233 0.000000 0.000000 
1 1 1   -9    0   10 o   40.295   2.0175   0.0000   0.0000  ?   ?    16.370   1.6172  ?   ?    40.295   2.0175 0.000000 0.000000 
1 1 1   -9    0   12 o   61.664   2.0570   0.0000   0.0000  ?   ?    38.185   2.5307  ?   ?    61.664   2.0570 0.000000 0.000000 
1 1 1   -9    0   13 o   93.149   2.6413   0.0000   0.0000  ?   ?    87.134   4.9119  ?   ?    93.149   2.6413 0.000000 0.000000 
1 1 1   -9    0   14 o  108.073   3.0101   0.0000   0.0000  ?   ?   117.453   6.4951  ?   ?   108.073   3.0101 0.000000 0.000000 
1 1 1   -9    0   15 o   12.292   4.6929   0.0000   0.0000  ?   ?    2.0721   1.0821  ?   ?    12.292   4.6929 0.000000 0.000000 
1 1 1   -9    0   16 o   51.669   1.7239   0.0000   0.0000  ?   ?    26.869   1.7771  ?   ?    51.669   1.7239 0.000000 0.000000 
1 1 1   -9    0   17 f   3.2453   2.3308   0.0000   0.0000  ?   ?   -0.8551   0.6441  ?   ?    3.2453   2.3308 0.000000 0.000000 
1 1 1   -9    0   18 o   62.376   2.5266   0.0000   0.0000  ?   ?    39.701   3.1408  ?   ?    62.376   2.5266 0.000000 0.000000 
1 1 1   -9    1    1 o   71.822   1.5964   51.346   2.2852   48.273   3.0782   55.120   3.4108   69.443   2.2164   74.202   2.2983 -4.758995 3.192873 
1 1 1   -9    1    2 o   65.997   1.5214   43.596   2.0082   43.734   2.8461   43.460   2.8340   66.101   2.1528   65.894   2.1504 0.2073898 3.042875 
1 1 1   -9    1    3 o   83.169   2.0973   68.512   3.2706   71.543   5.7865   67.089   3.9647   84.479   3.4248   81.858   2.4217 2.621681 4.194520 
1 1 1   -9    1    4 o   69.726   1.7571   46.934   2.0746   51.986   4.3941   45.484   2.3534   72.031   3.0501   67.421   1.7453 4.610703 3.514161 
1 1 1   -9    1    5 o  217.398   4.7811   0.0000   0.0000  ?   ?   474.805   20.788  ?   ?   217.398   4.7811      ?      ? 
1 1 1   -9    1    6 o  222.349   4.8939  504.925   19.230  487.059   36.885  511.594   22.535  219.095   8.4176  225.604   4.9944 -6.508240 9.787793 
1 1 1   -9    1    7 o  260.327   5.7941  689.408   26.125  689.124   52.079  689.504   30.200  259.184   10.047  261.470   5.7751 -2.286072 11.58825 
1 1 1   -9    1    8 o   69.980   1.8169   48.625   2.3742   50.253   4.2239   47.873   2.8707   70.808   2.9826   69.152   2.0756 1.656364 3.633758 
1 1 1   -9    1    9 o  202.990   7.8202  419.292   31.749  419.292   31.749  ?   ?   202.990   7.8202  ?   ?       ?      ? 
1 1 1   -9    1   10 o  155.147   4.2199   0.0000   0.0000  ?   ?   242.185   13.094  ?   ?   155.147   4.2199      ?      ? 
1 1 1   -9    1   11 o   23.457   2.4851   6.1588   1.0218   4.1372   1.6889   7.3259   1.2833   19.878   4.3669   27.037   2.3733 -7.158548 4.970114 
1 1 1   -9    1   12 o  128.785   2.4931  166.651   6.4193  163.969   8.9369  169.509   9.2264  127.720   3.4986  129.850   3.5527 -2.129578 4.986206 
1 1 1   -9    1   13 o  138.842   2.6788  194.229   7.4386  193.776   10.509  194.683   10.530  138.680   3.7891  139.004   3.7878 -0.3244019 5.357639 
1 1 1   -9    1   14 o   95.729   1.9143   90.484   3.6172   82.578   4.6798  102.216   5.7011   90.651   2.5812  100.807   2.8277 -10.15570 3.828665 
1 1 1   -9    1   15 o   33.607   1.3797   11.382   0.9241   10.339   1.3112   12.412   1.3026   32.065   2.0447   35.150   1.8530 -3.085018 2.759362 
1 1 1   -9    1   16 o   38.098   1.1396   14.450   0.8620   15.753   1.3192   13.480   1.1386   39.574   1.6667   36.621   1.5546 2.953220 2.279234 
1 1 1   -9    1   17 o   14.815   2.3105   2.2295   0.6846   2.2295   0.6846  ?   ?    14.815   2.3105  ?   ?       ?      ? 
1 1 1   -9    1   18 o   22.413   2.5376   5.1831   1.1375   5.1831   1.1375  ?   ?    22.413   2.5376  ?   ?       ?      ? 
1 1 1   -9    2    1 o  258.649   5.7337  680.163   25.740  675.199   51.089  681.852   29.798  257.101   9.9355  260.197   5.7261 -3.096039 11.46746 
1 1 1   -9    2    2 o   82.703   1.9466   70.124   2.8982   64.735   5.3409   72.373   3.4503   80.369   3.3227   85.037   2.0287 -4.667831 3.893111 
1 1 1   -9    2    3 o   49.309   1.6410   24.657   1.5259   23.372   2.6052   25.328   1.8826   48.309   2.6964   50.309   1.8710 -2.000313 3.281961 
1 1 1   -9    2    4 o  218.041   4.7955  485.863   18.489  466.946   35.400  492.960   21.681  214.598   8.2480  221.484   4.8945 -6.885925 9.590913 
1 1 1   -9    2    5 o  104.404   2.8985   0.0000   0.0000  ?   ?   109.184   6.0522  ?   ?   104.404   2.8985      ?      ? 
1 1 1   -9    2    6 o  180.265   3.9591  331.185   12.598  318.414   24.201  335.931   14.754  177.563   6.8149  182.967   4.0319 -5.403702 7.918225 
1 1 1   -9    2    7 o  131.866   2.9521  173.140   6.6800  177.681   13.622  171.703   7.6650  132.842   5.1270  130.889   2.9280 1.953262 5.904176 
1 1 1   -9    2    8 o  124.014   2.7638  154.782   5.9640  153.637   11.814  155.174   6.9090  123.584   4.7799  124.444   2.7759 -0.8599319 5.527504 
1 1 1   -9    2    9 o   13.400   3.2337   1.4621   1.1417   2.6550   1.5571   0.0752   1.6790   16.060   4.6069   10.740   4.5391 5.319945 6.467361 
1 1 1   -9    2   11 o   16.374   2.6017   3.2235   0.8256   1.3198   1.4977   4.0544   0.9895   12.637   4.5852   20.112   2.4599 -7.474527 5.203359 
1 1 1   -9    2   12 f  116.773   2.6327  136.124   5.2678  139.217   10.753  135.146   6.0425  117.462   4.5772  116.084   2.6026 1.378746 5.265441 
1 1 1   -9    2   13 o  140.368   3.1211  199.930   7.6291  197.423   15.057  200.796   8.8491  139.408   5.4004  141.327   3.1307 -1.918701 6.242291 
1 1 1   -9    2   14 o   28.987   1.6826   8.1165   0.9469   9.7783   1.5871   7.1979   1.1800   31.195   2.5439   26.780   2.2031 4.414440 3.365276 
1 1 1   -9    2   15 o   31.281   1.3611   9.9204   0.8437   8.9512   1.2389   10.759   1.1522   29.830   2.0766   32.731   1.7602 -2.900612 2.722203 
1 1 1   -9    2   16 o   8.3395   2.2883   0.4190   0.5725  -0.2598   0.9591   0.7948   0.7136   7.4507   3.2889   9.2283   3.1826 -1.777632 4.576684 
1 1 1   -9    2   17 o   19.896   1.1794   3.7449   0.4479   4.8404   0.7903   3.2264   0.5437   21.893   1.8049   17.900   1.5187 3.993160 2.358777 
1 1 1   -9    2   18 o   5.1802   2.5851  -2.8113   1.0963  -2.8113   1.0963  ?   ?    5.1802   2.5851  ?   ?       ?      ? 
1 1 1   -9    3    1 o  129.773   2.9033  169.617   6.5580  167.964   12.978  170.184   7.5997  129.222   5.0216  130.326   2.9157 -1.103851 5.806667 
1 1 1   -9    3    2 o   78.053   1.8722   63.097   2.6588   55.854   4.7561   66.389   3.2066   74.659   3.1852   81.447   1.9685 -6.788612 3.744432 
1 1 1   -9    3    3 o  176.934   3.8973  317.443   12.092  309.750   23.561  320.194   14.089  175.206   6.7237  178.662   3.9430 -3.455597 7.794623 
1 1 1   -9    3    4 o  206.613   4.5834  428.154   16.298  435.073   32.986  425.919   18.747  207.274   7.9572  205.951   4.5512 1.322449 9.166815 
1 1 1   -9    3    5 o  152.361   3.3247  239.845   9.2050  216.825   16.592  250.080   11.064  146.778   5.6522  157.944   3.5024 -11.16634 6.649331 
1 1 1   -9    3    6 o  109.511   2.4178  124.669   4.8745  108.459   8.4941  132.628   5.9520  103.946   4.0859  115.076   2.5861 -11.13067 4.835531 
1 1 1   -9    3    7 o  139.393   3.3196  190.267   8.4187  207.882   15.887  183.389   9.9272  143.604   5.5314  135.181   3.6718 8.422180 6.639206 
1 1 1   -9    3    8 o  207.773   4.6562  425.907   16.163  456.425   34.564  417.367   18.285  211.790   8.1601  203.756   4.4869 8.034821 9.312322 
1 1 1   -9    3    9 o  108.708   3.0016  118.784   6.5250  120.156   9.3173  117.464   9.1409  109.321   4.2614  108.094   4.2282 1.227127 6.003110 
1 1 1   -9    3   10 o  122.405   2.7350  151.494   5.8688  148.810   11.462  152.448   6.8325  121.507   4.7164  123.301   2.7706 -1.794044 5.470041 
1 1 1   -9    3   11 o   79.116   2.3022   0.0000   0.0000  ?   ?    62.723   3.6429  ?   ?    79.116   2.3022      ?      ? 
1 1 1   -9    3   12 o  173.209   3.7949  311.509   11.847  285.583   21.704  322.513   14.139  167.447   6.4809  178.971   3.9502 -11.52440 7.589896 
1 1 1   -9    3   13 o  100.864   2.2624  104.630   4.0870   97.071   7.5999  107.706   4.8477   98.108   3.8732  103.621   2.3391 -5.512672 4.524748 
1 1 1   -9    3   14 o   43.888   1.4437   19.504   1.2234   18.616   1.9869   20.046   1.5525   43.057   2.3073   44.720   1.7358 -1.662937 2.887362 
1 1 1   -9    3   15 o   40.575   1.4442   17.115   1.1076   14.717   1.8263   18.510   1.3930   38.208   2.3900   42.942   1.6220 -4.734756 2.888383 
1 1 1   -9    3   16 o   45.915   1.1389   21.291   1.0414   19.959   1.5118   22.494   1.4367   44.528   1.6976   47.303   1.5186 -2.774242 2.277701 
1 1 1   -9    3   17 o   33.361   0.9814   11.365   0.6352   10.449   1.0075   11.969   0.8184   32.201   1.5644   34.520   1.1854 -2.318214 1.962749 
1 1 1   -9    3   18 o   18.358   4.0112   3.7752   1.4321   3.7752   1.4321  ?   ?    18.358   4.0112  ?   ?       ?      ? 
1 1 1   -9    3   19 o   5.4790   2.6461  -1.2693   0.8745  -1.2693   0.8745  ?   ?    5.4790   2.6461  ?   ?       ?      ? 
1 1 1   -9    4    1 o  135.691   3.0540  182.324   7.0423  190.089   14.621  179.978   8.0359  137.379   5.3214  134.003   2.9984 3.376205 6.108044 
1 1 1   -9    4    2 f  170.380   3.7493  295.913   11.288  283.788   21.636  300.448   13.232  167.702   6.4508  173.059   3.8230 -5.357208 7.498504 
1 1 1   -9    4    3 o  130.989   3.1130  170.652   7.5853  176.629   13.594  167.950   9.1407  132.547   5.1279  129.431   3.5311 3.115829 6.226083 
1 1 1   -9    4    4 o  165.867   3.6392  281.094   10.726  266.707   20.324  286.648   12.628  162.667   6.2471  169.067   3.7346 -6.400192 7.278316 
1 1 1   -9    4    5 o   53.573   1.5842   29.346   1.5222   27.330   2.8295   30.168   1.8057   52.237   2.7084   54.909   1.6443 -2.672474 3.168420 
1 1 1   -9    4    6 o  172.165   3.7939  302.053   11.546  290.967   22.140  306.194   13.532  169.674   6.5244  174.656   3.8740 -4.981522 7.587859 
1 1 1   -9    4    7 o   69.831   1.7448   49.295   2.1306   47.901   4.1682   49.788   2.4789   69.129   3.0148   70.532   1.7573 -1.403526 3.489536 
1 1 1   -9    4    8 o  115.259   2.7429  133.303   5.9531  133.647   10.342  133.132   7.2803  115.291   4.4849  115.227   3.1591 0.6456757E-01 5.485857 
1 1 1   -9    4    9 o   49.738   1.8966   24.505   1.8755   28.230   2.8280   21.580   2.5058   53.074   2.6642   46.403   2.7001 6.671558 3.793208 
1 1 1   -9    4   10 o   56.287   1.5682   32.106   1.5463   30.975   3.0112   32.512   1.8021   55.581   2.7088   56.993   1.5809 -1.412170 3.136403 
1 1 1   -9    4   11 o   65.178   1.7644   41.489   2.1159   45.364   3.9175   39.894   2.5142   67.243   2.9129   63.113   1.9918 4.130047 3.528819 
1 1 1   -9    4   13 o   26.214   2.5097   9.0676   0.9211   4.1187   1.8573   10.682   1.0608   19.770   4.7494   32.658   1.6241 -12.88777 5.019447 
1 1 1   -9    4   14 o   80.471   2.3416   63.493   3.6871   57.030   4.6664   74.235   6.0155   75.219   3.1019   85.723   3.5087 -10.50445 4.683221 
1 1 1   -9    4   15 o   13.926   2.3225   2.4296   0.7601  -0.4140   1.4154   3.5821   0.9010   9.0052   3.9826   18.847   2.3904 -9.841788 4.644910 
1 1 1   -9    4   16 o   30.621   1.3276   9.9311   0.6928   8.5344   1.3600   10.421   0.8051   29.022   2.3430   32.220   1.2493 -3.198076 2.655276 
1 1 1   -9    4   17 o   33.321   1.0841   11.992   0.6349   9.4194   1.1573   13.100   0.7594   30.512   1.8965   36.129   1.0510 -5.616669 2.168211 
1 1 1   -9    4   18 o   24.679   1.4755   6.1628   0.7283   6.1628   0.7283  ?   ?    24.679   1.4755  ?   ?       ?      ? 
1 1 1   -9    4   19 o   7.7842   3.4442  -0.1548   1.0601  -0.1548   1.0601  ?   ?    7.7842   3.4442  ?   ?       ?      ? 
1 1 1   -9    5    1 o   28.726   2.1216   8.2514   1.0821   8.3147   2.0862   8.2281   1.2657   28.785   3.6238   28.666   2.2076 0.1191444 4.243272 
1 1 1   -9    5    2 o  132.637   2.9749  176.574   6.8497  176.938   13.649  176.451   7.9190  132.586   5.1474  132.689   2.9840 -0.1036224 5.949805 
1 1 1   -9    5    3 o  127.366   3.0657  156.605   7.0102  177.279   13.634  149.175   8.1734  132.750   5.1352  121.982   3.3503 10.76762 6.131440 
1 1 1   -9    5    4 o   96.023   2.2048   93.524   3.7390   90.016   7.1852   94.827   4.3785   94.723   3.7927   97.323   2.2495 -2.600182 4.409646 
1 1 1   -9    5    5 o  127.634   2.8539  163.605   6.3241  163.447   12.591  163.658   7.3135  127.467   4.9390  127.802   2.8613 -0.3340225 5.707896 
1 1 1   -9    5    6 o  103.648   2.3444  108.805   4.2762  105.488   8.2775  110.012   4.9942  102.488   4.0383  104.808   2.3826 -2.320663 4.688765 
1 1 1   -9    5    7 f  251.899   5.5754  649.640   24.573  634.353   47.963  655.081   28.614  248.890   9.6354  254.908   5.6125 -6.017914 11.15087 
1 1 1   -9    5    8 o  179.165   3.9950  320.160   12.209  331.101   25.142  316.784   13.966  180.732   6.9556  177.597   3.9320 3.135178 7.990037 
1 1 1   -9    5    9 o  175.323   4.7847  310.870   16.732  326.150   24.789  298.084   22.676  179.208   6.9163  171.437   6.6135 7.771698 9.569400 
1 1 1   -9    5   10 o  112.090   2.5416  124.468   4.8397  129.656   10.051  122.902   5.5220  113.449   4.4296  110.732   2.4934 2.716858 5.083165 
1 1 1   -9    5   11 o  101.558   2.4671  101.458   4.5921  109.016   8.5251   98.368   5.4505  104.078   4.0955   99.038   2.7517 5.040016 4.934105 
1 1 1   -9    5   12 o   53.324   1.6444   29.491   1.6474   25.430   2.7543   31.753   2.0556   50.341   2.7357   56.306   1.8253 -5.965366 3.288739 
1 1 1   -9    5   13 o   74.982   2.1466   0.0000   0.0000  ?   ?    56.383   3.2191  ?   ?    74.982   2.1466      ?      ? 
1 1 1   -9    5   14 o   25.609   2.3348   6.5716   1.1808   6.3157   1.5392   6.9377   1.8409   25.024   3.0754   26.193   3.5140 -1.169285 4.669686 
1 1 1   -9    5   15 o   39.808   1.5900   17.224   1.1562   9.7721   1.6991   23.648   1.5777   31.084   2.7331   48.532   1.6254 -17.44787 3.179930 
1 1 1   -9    5   16 o   51.880   1.3263   28.434   1.2675   23.595   2.1713   30.935   1.5610   48.275   2.2489   55.484   1.4067 -7.209000 2.652638 
1 1 1   -9    5   17 o   21.498   1.4045   4.9964   0.5269   4.0134   0.9769   5.3996   0.6257   19.831   2.4631   23.166   1.3505 -3.334599 2.809011 
1 1 1   -9    5   18 o   10.852   2.6397   0.9610   0.6064   0.7086   0.6888   1.8300   1.2783   8.7286   3.1152   12.976   4.2624 -4.247079 5.279461 
1 1 1   -9    5   19 o   8.6816   3.6608   0.3181   1.0880   0.3181   1.0880  ?   ?    8.6816   3.6608  ?   ?       ?      ? 
1 1 1   -9    6    1 o   54.450   1.8210   30.273   1.8767   27.856   3.1532   31.599   2.3355   52.718   2.9906   56.182   2.0785 -3.463982 3.641994 
1 1 1   -9    6    2 o   74.875   2.0100   52.655   2.6634   63.838   5.3781   49.021   3.0657   79.779   3.3706   69.971   2.1907 9.808228 4.019979 
1 1 1   -9    6    3 o  136.380   3.0571  186.249   7.1970  188.171   14.491  185.620   8.2920  136.680   5.3011  136.079   3.0467 0.6006470 6.114278 
1 1 1   -9    6    4 o  161.627   3.6043  261.448   10.042  266.026   20.290  259.963   11.556  162.287   6.2513  160.967   3.5897 1.320663 7.208631 
1 1 1   -9    6    5 o  148.128   3.2903  221.157   8.4731  219.672   16.806  221.663   9.8113  147.585   5.6936  148.671   3.2997 -1.085678 6.580639 
1 1 1   -9    6    6 o  102.847   2.5117  103.716   4.7389  112.141   8.7974  100.272   5.6247  105.660   4.1631  100.034   2.8114 5.626114 5.023478 
1 1 1   -9    6    7 o  197.929   4.3629  399.397   15.158  388.038   29.434  403.497   17.684  195.508   7.5276  200.350   4.4132 -4.841873 8.725868 
1 1 1   -9    6    8 o  196.861   4.3702  391.352   14.847  392.990   29.824  390.813   17.120  196.580   7.5857  197.143   4.3419 -0.5630646 8.740431 
1 1 1   -9    6    9 o  125.325   2.9750  158.335   7.0400  157.072   12.127  158.976   8.6461  124.820   4.8578  125.829   3.4356 -1.009003 5.949915 
1 1 1   -9    6   10 o   92.769   2.2939   84.495   3.9225   91.347   7.2192   81.626   4.6723   95.309   3.7873   90.229   2.5892 5.080055 4.587729 
1 1 1   -9    6   11 f  113.189   2.5437  128.567   4.9746  129.191   9.9887  128.361   5.7366  113.226   4.4110  113.152   2.5349 0.7373047E-01 5.087473 
1 1 1   -9    6   12 o  208.921   4.6297  452.341   17.154  429.503   32.522  461.143   20.191  204.220   7.9625  213.623   4.7258 -9.402618 9.259324 
1 1 1   -9    6   13 o   58.063   1.5585   33.990   1.5566   33.481   3.1315   34.157   1.7939   57.727   2.7124   58.400   1.5359 -0.6728554 3.117052 
1 1 1   -9    6   14 o   94.040   2.6323   0.0000   0.0000  ?   ?    89.059   4.9507  ?   ?    94.040   2.6323      ?      ? 
1 1 1   -9    6   15 o   57.557   1.7456   0.0000   0.0000  ?   ?    33.287   2.0095  ?   ?    57.557   1.7456      ?      ? 
1 1 1   -9    6   16 o   52.876   1.3728   28.995   1.2980   26.429   2.4065   30.048   1.5414   51.067   2.3562   54.685   1.4094 -3.617775 2.745570 
1 1 1   -9    6   17 o   28.490   1.2266   8.5857   0.6452   7.1233   1.1001   9.3525   0.7966   26.489   2.0764   30.490   1.3062 -4.000996 2.453108 
1 1 1   -9    6   18 o   13.293   2.6504   1.6540   0.6527   1.3229   0.7458   2.7382   1.3495   11.055   3.1937   15.532   4.2306 -4.476487 5.300733 
1 1 1   -9    6   19 o   32.283   1.3142   10.291   0.7945   9.5029   0.9525   12.093   1.4408   30.486   1.5621   34.080   2.1138 -3.594378 2.628358 
1 1 1   -9    7    1 o  235.289   4.5122  559.211   21.223  570.596   30.615  548.678   29.446  237.569   6.4433  233.010   6.3186 4.558899 9.024469 
1 1 1   -9    7    3 o   75.198   2.0264   56.661   2.8662   56.689   4.9882   56.647   3.5021   75.184   3.3173   75.211   2.3282 -0.2619934E-01 4.052754 
1 1 1   -9    7    4 o  164.831   3.6478  275.630   10.527  269.306   20.565  277.875   12.254  163.262   6.2983  166.401   3.6820 -3.139725 7.295587 
1 1 1   -9    7    5 o   49.880   1.6574   26.733   1.4853   20.476   2.5937   29.786   1.8117   45.202   2.8690   54.557   1.6604 -9.355404 3.314859 
1 1 1   -9    7    6 o   67.921   1.7158   47.944   2.1222   41.867   3.7752   50.752   2.5660   64.632   2.9205   71.210   1.8017 -6.577545 3.431551 
1 1 1   -9    7    7 o  157.042   3.4962  246.770   9.4211  251.389   19.170  245.299   10.818  157.730   6.0768  156.355   3.4593 1.374329 6.992439 
1 1 1   -9    7    8 o   72.699   1.8175   52.276   2.2304   54.245   4.6726   51.695   2.5382   73.534   3.1771   71.864   1.7660 1.670242 3.634948 
1 1 1   -9    7    9 o   76.865   1.8641   57.299   2.3968   62.785   5.1522   55.784   2.7076   79.085   3.2574   74.644   1.8136 4.441055 3.728222 
1 1 1   -9    7   10 o   87.733   2.5226   76.747   4.3979   72.347   5.8360   82.528   6.6901   84.862   3.4386   90.604   3.6919 -5.742569 5.045209 
1 1 1   -9    7   11 o  125.075   2.7933  158.378   6.1091  155.618   11.975  159.348   7.1028  124.131   4.8237  126.020   2.8181 -1.888412 5.586553 
1 1 1   -9    7   12 o   49.725   1.6195   25.723   1.5507   19.857   2.3471   30.268   2.0658   44.482   2.6382   54.967   1.8792 -10.48489 3.239066 
1 1 1   -9    7   13 o   62.181   1.5899   40.103   1.7547   35.926   3.2801   41.777   2.0768   59.784   2.7433   64.578   1.6080 -4.793995 3.179813 
1 1 1   -9    7   14 o   59.449   1.5487   36.374   1.6212   33.760   3.0975   37.360   1.9027   57.862   2.6766   61.037   1.5586 -3.174385 3.097359 
1 1 1   -9    7   15 o   28.891   1.6518   0.0000   0.0000  ?   ?    8.3857   0.9544  ?   ?    28.891   1.6518      ?      ? 
1 1 1   -9    7   16 o   67.092   1.8931   0.0000   0.0000  ?   ?    45.399   2.5403  ?   ?    67.092   1.8931      ?      ? 
1 1 1   -9    7   17 o   15.181   1.8812   3.5279   0.5091   0.3061   0.9568   4.8005   0.6013   8.5289   3.5013   21.834   1.3771 -13.30476 3.762337 
1 1 1   -9    7   18 o   25.785   1.8018   6.8040   0.8289   6.6932   0.9710   7.1017   1.5911   25.609   1.8959   25.960   3.0646 -0.3510761 3.603608 
1 1 1   -9    7   19 o   7.2700   2.2620  -0.2554   0.5389  -0.4951   0.6121   0.5706   1.1363   5.1947   2.4197   9.3454   3.8225 -4.150752 4.523969 
1 1 1   -9    7   20 o   8.3933   3.5225   0.0000   0.0000  ?   ?    0.3432   0.9995  ?   ?    8.3933   3.5225      ?      ? 
1 1 1   -9    8    1 o  195.382   3.7561  384.020   14.655  397.912   21.458  371.877   20.061  198.660   5.4007  192.102   5.2215 6.557953 7.512153 
1 1 1   -9    8    2 o   40.180   1.6425   16.013   1.3134   17.885   1.9781   14.537   1.7565   42.259   2.3405   38.101   2.3051 4.158604 3.284989 
1 1 1   -9    8    3 f  128.949   2.5178  166.831   6.4933  166.693   9.2008  166.967   9.1653  128.895   3.5691  129.002   3.5524 -0.1075592 5.035652 
1 1 1   -9    8    4 o   41.413   2.0101   16.097   1.5614   14.291   1.8635   20.352   2.8605   37.773   2.4667   45.054   3.1745 -7.280926 4.020205 
1 1 1   -9    8    6 o  170.226   3.9942  294.552   12.983  299.970   16.204  284.840   21.695  172.663   4.6925  167.790   6.4649 4.873322 7.988398 
1 1 1   -9    8    7 o  177.749   3.9987  309.798   11.804  335.743   25.532  302.745   13.312  181.887   7.0186  173.611   3.8338 8.275284 7.997452 
1 1 1   -9    8    8 o   45.728   1.7052   19.806   1.4158   23.697   2.7324   18.378   1.6554   48.613   2.8103   42.842   1.9320 5.771496 3.410313 
1 1 1   -9    8    9 o   55.537   1.6013   30.854   1.5416   31.006   3.0820   30.803   1.7803   55.601   2.7715   55.473   1.6047 0.1284981 3.202569 
1 1 1   -9    8   10 o   81.912   2.0776   66.205   3.1384   70.181   5.7463   64.515   3.7465   83.586   3.4374   80.238   2.3346 3.348320 4.155232 
1 1 1   -9    8   11 o   43.296   1.5836   18.197   1.1599   19.906   2.4526   17.705   1.3165   44.539   2.7533   42.053   1.5652 2.485989 3.167139 
1 1 1   -9    8   12 o   32.950   1.8286   12.309   0.9935   8.3332   1.9012   13.802   1.1652   28.776   3.3034   37.124   1.5693 -8.347803 3.657233 
1 1 1   -9    8   13 o   33.649   1.6411   11.930   0.9265   10.332   1.8662   12.452   1.0674   32.040   2.9123   35.257   1.5137 -3.216812 3.282223 
1 1 1   -9    8   14 o   50.117   1.5435   25.546   1.4749   24.359   2.4638   26.210   1.8413   49.149   2.5064   51.085   1.8022 -1.935429 3.087092 
1 1 1   -9    8   15 o   17.172   2.2318   0.0000   0.0000  ?   ?    2.9777   0.7665  ?   ?    17.172   2.2318      ?      ? 
1 1 1   -9    8   16 o   12.711   2.3598   1.5491   0.4933   1.9609   1.1969   1.4648   0.5414   13.609   4.0785   11.813   2.3751 1.795616 4.719691 
1 1 1   -9    8   17 o   14.470   1.8138   2.5850   0.4228   1.4757   0.8182   2.9892   0.4938   11.722   3.3320   17.218   1.4341 -5.496066 3.627537 
1 1 1   -9    8   18 o   13.478   4.2732   0.0000   0.0000  ?   ?    2.0624   1.2904  ?   ?    13.478   4.2732      ?      ? 
1 1 1   -9    8   19 o   15.011   2.2965   2.8032   0.6221   3.1872   0.7331   1.8152   1.1759   17.508   2.0935   12.513   4.0881 4.995429 4.592950 
1 1 1   -9    8   20 o   13.648   2.1579   2.1608   0.5421   2.2846   0.6452   1.8638   0.9995   14.741   2.1884   12.556   3.7197 2.185139 4.315715 
1 1 1   -9    9    1 o  204.790   3.9318  423.287   16.103  420.082   22.612  426.586   22.937  204.010   5.5419  205.570   5.5789 -1.560501 7.863619 
1 1 1   -9    9    2 o  104.625   2.1115  108.956   4.3942  117.081   6.6468  102.648   5.8567  108.057   3.0756  101.193   2.8938 6.863235 4.222980 
1 1 1   -9    9    3 o   63.663   1.5803   40.528   2.0098   37.833   2.7897   43.436   2.8978   61.464   2.2694   65.861   2.1999 -4.396915 3.160684 
1 1 1   -9    9    4 o   71.906   1.6590   51.789   2.3855   51.394   3.3900   52.177   3.3575   71.633   2.3662   72.179   2.3258 -0.5456696 3.317903 
1 1 1   -9    9    5 o  183.058   3.5161  334.491   12.784  362.195   19.512  313.656   16.922  189.595   5.1457  176.522   4.7930 13.07285 7.032181 
1 1 1   -9    9    6 o   69.163   1.9030   46.840   2.4589   44.979   2.9585   50.996   4.4219   67.017   2.2073   71.308   3.1006 -4.290916 3.806006 
1 1 1   -9    9    7 o  124.868   2.4522  156.483   6.1222  153.971   8.5361  159.144   8.7856  123.840   3.4464  125.897   3.4892 -2.056694 4.904326 
1 1 1   -9    9    8 o  142.329   2.7491  203.137   7.8097  195.363   10.643  212.207   11.496  139.401   3.8174  145.257   3.9570 -5.856583 5.498167 
1 1 1   -9    9    9 o   27.274   2.3238   7.0282   1.1527   8.5406   2.2243   6.4728   1.3479   29.141   3.8164   25.407   2.6526 3.734468 4.647686 
1 1 1   -9    9   10 o   54.022   1.6325   29.903   1.5417   27.887   2.9846   30.637   1.8005   52.722   2.8305   55.321   1.6273 -2.599186 3.264925 
1 1 1   -9    9   11 o   79.527   2.3848   63.471   3.7898   66.746   5.4926   60.496   5.2357   81.482   3.3704   77.572   3.3748 3.909615 4.769578 
1 1 1   -9    9   12 o   55.627   1.6038   32.926   1.5952   26.649   2.8583   35.766   1.9224   51.499   2.7751   59.756   1.6085 -8.257294 3.207578 
1 1 1   -9    9   13 o   16.809   2.4854   4.0068   0.8430  -0.0319   1.6855   5.3541   0.9736   10.525   4.5017   23.093   2.1079 -12.56802 4.970759 
1 1 1   -9    9   14 o   37.030   1.4538   14.049   0.9199   13.312   1.8489   14.291   1.0604   36.311   2.5459   37.748   1.4046 -1.437099 2.907691 
1 1 1   -9    9   15 f   71.722   2.2148   0.0000   0.0000  ?   ?    52.033   3.1770  ?   ?    71.722   2.2148      ?      ? 
1 1 1   -9    9   16 o   34.022   1.2524   12.121   0.7435   10.781   1.4225   12.624   0.8720   32.596   2.1820   35.448   1.2300 -2.851830 2.504837 
1 1 1   -9    9   17 o   21.761   1.4510   4.9723   0.5496   4.5395   1.0608   5.1310   0.6425   20.981   2.5279   22.540   1.4253 -1.559187 2.902054 
1 1 1   -9    9   18 o   10.672   2.9704   0.9010   0.8502   0.8800   0.9896   0.9602   1.6611   9.8921   3.7061   11.451   4.6430 -1.559238 5.940740 
1 1 1   -9    9   20 o   7.8801   2.3479   0.3377   0.5809   0.3905   0.6777   0.1915   1.1279   7.4219   2.9836   8.3382   3.6263 -0.9162693 4.695899 
1 1 1   -9   10    1 o   51.046   2.0662   25.839   2.0966   22.503   2.8091   30.034   3.1501   47.366   2.9653   54.727   2.8780 -7.360485 4.132331 
1 1 1   -9   10    2 o   31.931   2.9728   10.225   1.8985   10.225   1.8985  ?   ?    31.931   2.9728  ?   ?       ?      ? 
1 1 1   -9   10    3 o   52.799   1.6229   27.952   1.7105   27.390   2.4825   28.460   2.3602   52.290   2.3738   53.308   2.2138 -1.017536 3.245864 
1 1 1   -9   10    4 o  179.646   4.2832  320.466   14.146  341.313   26.049  311.747   16.846  183.342   7.1039  175.950   4.7871 7.391510 8.566312 
1 1 1   -9   10    5 o  113.618   3.1815   0.0000   0.0000  ?   ?   129.503   7.2295  ?   ?   113.618   3.1815      ?      ? 
1 1 1   -9   10    6 o  161.292   3.8078  262.646   11.594  262.549   14.222  262.839   20.018  161.507   4.4030  161.078   6.2137 0.4289093 7.615503 
1 1 1   -9   10    7 o  216.249   4.1502  473.461   17.950  473.122   25.370  473.801   25.399  216.172   5.8680  216.326   5.8705 -0.1537933 8.300393 
1 1 1   -9   10    8 o  148.296   2.8644  220.838   8.4813  213.332   11.595  229.475   12.438  145.608   3.9818  150.984   4.1188 -5.376175 5.728802 
1 1 1   -9   10    9 o   88.548   1.8185   78.567   3.2196   77.027   4.4891   80.199   4.6201   87.655   2.5607   89.440   2.5828 -1.784775 3.637002 
1 1 1   -9   10   10 f   62.913   1.8130   37.996   2.0554   43.631   3.9856   35.955   2.3990   65.918   3.0231   59.908   2.0022 6.010109 3.626053 
1 1 1   -9   10   11 o  182.486   4.3365  339.723   14.921  339.456   25.786  339.857   18.294  181.830   7.0906  183.142   4.9946 -1.312042 8.673088 
1 1 1   -9   10   12 o   50.370   1.6959   24.650   1.5836   27.649   2.9072   23.385   1.8884   52.444   2.7717   48.295   1.9550 4.149178 3.391828 
1 1 1   -9   10   13 o   21.827   2.4627   5.2143   0.8448   4.3910   1.7709   5.4569   0.9613   20.348   4.4730   23.306   2.0622 -2.958519 4.925475 
1 1 1   -9   10   14 o   51.313   1.5844   25.576   1.5042   29.069   2.7778   24.127   1.7892   53.634   2.5896   48.991   1.8261 4.642345 3.168722 
1 1 1   -9   10   15 o   56.377   1.9578   0.0000   0.0000  ?   ?    32.082   2.2076  ?   ?    56.377   1.9578      ?      ? 
1 1 1   -9   10   16 o   32.691   1.2795   11.075   0.7219   10.261   1.4197   11.359   0.8383   31.766   2.2346   33.615   1.2470 -1.849272 2.559012 
1 1 1   -9   10   17 o   10.308   2.9725   0.6782   0.8957   0.8067   1.0413   0.3128   1.7561   9.8861   3.7754   10.730   4.5923 -0.8439350 5.944937 
1 1 1   -9   10   18 o   10.749   2.8523   1.1136   0.8497   1.5423   0.9822  -0.1616   1.6939   11.785   3.7272   9.7119   4.3185 2.073505 5.704557 
1 1 1   -9   10   19 o   21.983   1.9672   4.8569   0.8104   4.1898   0.9651   6.4518   1.4924   19.823   2.4345   24.143   3.0908 -4.320776 3.934386 
1 1 1   -9   11    1 o   49.096   2.5550   24.250   2.5005   24.625   3.4162   23.818   3.6700   49.516   3.4496   48.676   3.7698 0.8393555 5.109912 
1 1 1   -9   11    2 o  178.861   4.9120  325.368   17.571  323.675   24.789  327.079   24.910  178.393   6.9479  179.330   6.9453 -0.9366913 9.823992 
1 1 1   -9   11    3 o  136.595   3.7778  188.259   10.315  183.715   14.302  193.184   14.890  134.889   5.3015  138.301   5.3833 -3.411865 7.555524 
1 1 1   -9   11    4 o   56.699   2.0201   33.275   2.1610   28.886   3.5895   35.770   2.7064   53.643   3.3458   59.755   2.2646 -6.112720 4.040114 
1 1 1   -9   11    5 o   88.208   1.8671   77.957   3.2931   76.024   4.5962   79.996   4.7204   87.085   2.6389   89.330   2.6421 -2.245560 3.734264 
1 1 1   -9   11    6 o   43.318   1.6535   18.753   1.4307   19.898   2.0865   17.737   1.9655   44.563   2.3411   42.073   2.3358 2.489685 3.307060 
1 1 1   -9   11    7 o  108.665   2.1575  118.238   4.6809  114.085   6.3992  123.018   6.8651  106.624   3.0008  110.706   3.1006 -4.082741 4.314918 
1 1 1   -9   11    8 o   50.186   1.5470   25.168   1.5508   23.785   2.1316   26.722   2.2603   48.725   2.1874   51.646   2.1882 -2.921272 3.094039 
1 1 1   -9   11    9 o  100.311   2.0102  100.308   4.0131  107.377   6.0488   94.749   5.3636  103.437   2.9239   97.184   2.7595 6.253487 4.020463 
1 1 1   -9   11   10 o   69.607   1.5739   48.259   2.1828   45.177   2.9351   52.073   3.2651   67.138   2.1859   72.075   2.2651 -4.936371 3.147813 
1 1 1   -9   11   11 o   84.046   3.5106   71.171   5.9010   71.171   5.9010  ?   ?    84.046   3.5106  ?   ?       ?      ? 
1 1 1   -9   11   12 o  144.391   4.0179  212.781   11.556  202.776   15.525  225.211   17.304  140.707   5.5166  148.074   5.8430 -7.366592 8.035794 
1 1 1   -9   11   13 o   58.773   1.7227   35.125   1.9449   33.667   3.1996   35.979   2.4493   57.730   2.7712   59.816   2.0474 -2.086365 3.445482 
1 1 1   -9   11   14 f   75.557   1.8023   58.412   2.3989   56.380   4.6230   59.160   2.8063   74.433   3.1055   76.681   1.8298 -2.248505 3.604516 
1 1 1   -9   11   15 o   8.5339   3.0802   0.0000   0.0000  ?   ?    0.6268   0.6751  ?   ?    8.5339   3.0802      ?      ? 
1 1 1   -9   11   16 o   27.060   1.3534   7.4217   0.6218   7.4173   1.2771   7.4230   0.7119   26.960   2.3684   27.160   1.3106 -0.1998749 2.706846 
1 1 1   -9   11   17 f   20.325   1.6194   4.3682   0.5800   3.9856   1.0967   4.5168   0.6834   19.548   2.8051   21.102   1.6192 -1.554436 3.238879 
1 1 1   -9   11   18 o   23.594   2.2640   5.7337   0.9584   5.2976   1.1149   6.9686   1.8761   22.382   2.4906   24.806   3.7816 -2.423611 4.528098 
1 1 1   -9   11   19 o   16.820   2.5837   3.5127   0.8114   3.9113   0.9856   2.6742   1.4293   19.090   2.5813   14.550   4.4765 4.540511 5.167462 
1 1 1   -9   12    1 o  184.938   3.5730  345.247   13.210  338.706   18.356  352.275   19.026  183.137   5.0114  186.739   5.0943 -3.602005 7.146099 
1 1 1   -9   12    2 o   97.758   2.8910   96.019   5.6474  100.197   8.1971   92.244   7.7917   99.776   4.1077   95.740   4.0692 4.035706 5.782032 
1 1 1   -9   12    4 o   61.938   2.3527   38.668   2.9002   34.472   4.1187   42.796   4.0846   58.577   3.5156   65.299   3.1276 -6.721684 4.705457 
1 1 1   -9   12    5 o  222.621   6.1477  509.698   27.361  517.694   39.361  502.222   38.061  224.250   8.7761  220.991   8.6115 3.258896 12.29541 
1 1 1   -9   12    6 o  194.791   7.5918  388.038   29.576  388.038   29.576  ?   ?   194.791   7.5918  ?   ?       ?      ? 
1 1 1   -9   12    7 o   40.819   1.6790   16.731   1.3679   15.696   1.9513   17.731   1.9181   39.572   2.4655   42.067   2.2799 -2.495026 3.358083 
1 1 1   -9   12    8 o  126.663   2.4791  161.223   6.2796  162.258   8.9452  160.217   8.8176  127.061   3.5201  126.264   3.4917 0.7965927 4.958116 
1 1 1   -9   12    9 o  150.784   2.9257  227.938   8.7878  216.325   11.806  242.363   13.159  146.532   4.0286  155.037   4.2438 -8.504776 5.851448 
1 1 1   -9   12   10 o  116.242   2.2964  135.821   5.3364  133.119   7.4150  138.724   7.6858  115.049   3.2226  117.436   3.2723 -2.386818 4.592721 
1 1 1   -9   12   11 o  105.189   2.0997  111.298   4.4170  111.865   6.2962  110.748   6.1981  105.450   2.9854  104.928   2.9535 0.5212021 4.199486 
1 1 1   -9   12   12 o   47.818   1.4418   22.942   1.3741   23.186   2.0348   22.737   1.8630   48.045   2.1176   47.592   1.9572 0.4527779 2.883582 
1 1 1   -9   12   13 o   32.739   2.4244   10.881   1.5332   10.799   1.9303   11.019   2.5235   32.647   2.9563   32.830   3.8432 -0.1829224 4.848700 
1 1 1   -9   12   14 f   42.866   1.4146   18.492   1.0595   18.659   2.0924   18.434   1.2287   42.899   2.4388   42.832   1.4343 0.6703186E-01 2.829288 
1 1 1   -9   12   15 o   30.469   1.4773   0.0000   0.0000  ?   ?    9.3426   0.9003  ?   ?    30.469   1.4773      ?      ? 
1 1 1   -9   12   16 o   33.719   1.3044   12.393   0.7781   9.5555   1.3928   13.680   0.9381   30.577   2.2775   36.860   1.2725 -6.283031 2.608883 
1 1 1   -9   12   17 o   22.814   1.5218   5.4665   0.6107   5.1398   1.1672   5.5896   0.7167   22.167   2.6328   23.462   1.5273 -1.294474 3.043687 
1 1 1   -9   12   18 o   22.202   2.3327   5.6050   0.9347   5.9629   1.1589   4.9387   1.5812   23.805   2.4340   20.599   3.9802 3.205872 4.665431 
1 1 1   -9   12   19 o   8.7229   2.6234   0.3313   0.7954   0.7030   0.9373  -0.6248   1.5033   9.0690   3.5544   8.3769   3.8594 0.6920862 5.246818 
1 1 1   -9   13    1 o   61.652   1.7070   37.901   2.0981   40.504   3.1228   35.759   2.8328   63.570   2.4562   59.735   2.3711 3.835003 3.413955 
1 1 1   -9   13    2 o  208.555   4.0273  440.072   16.789  431.386   23.289  449.472   24.226  206.439   5.6407  210.672   5.7497 -4.233322 8.054657 
1 1 1   -9   13    3 o  170.156   4.6976  294.359   15.981  300.157   22.976  288.925   22.243  171.758   6.6885  168.553   6.5981 3.205688 9.395240 
1 1 1   -9   13    4 o   60.672   2.3755   0.0000   0.0000  ?   ?    36.892   2.8825  ?   ?    60.672   2.3755      ?      ? 
1 1 1   -9   13    5 o   95.970   2.0255   92.269   3.8833   94.888   5.6562   89.934   5.3409   97.252   2.9080   94.688   2.8203 2.563850 4.050966 
1 1 1   -9   13    6 o   62.049   2.2582   38.812   2.7815   37.195   4.1465   40.134   3.7504   60.853   3.4070   63.246   2.9650 -2.392925 4.516491 
1 1 1   -9   13    7 o   76.214   2.3983   58.385   3.6431   58.051   5.3719   58.670   4.9572   75.996   3.5343   76.431   3.2429 -0.4348984 4.796667 
1 1 1   -9   13    8 o   34.784   2.5402   11.799   1.7207   13.782   2.8490   10.660   2.1590   36.999   3.8501   32.568   3.3145 4.431149 5.080311 
1 1 1   -9   13   10 o   76.691   2.3936   59.027   3.6714   59.027   3.6714  ?   ?    76.691   2.3936  ?   ?       ?      ? 
1 1 1   -9   13   11 o   86.661   1.8111   75.393   3.1363   73.053   4.3264   77.986   4.5531   85.250   2.5375   88.072   2.5849 -2.822350 3.622193 
1 1 1   -9   13   12 o   67.701   1.5408   45.817   2.0796   41.830   2.8149   50.606   3.0856   64.480   2.1828   70.923   2.1753 -6.443550 3.081621 
1 1 1   -9   13   13 f   36.123   3.7259   0.0000   0.0000  ?   ?    13.352   2.6918  ?   ?    36.123   3.7259      ?      ? 
1 1 1   -9   13   14 o   54.149   1.6210   30.016   1.6798   28.540   2.7791   30.866   2.1086   52.983   2.6226   55.314   1.9060 -2.331367 3.242061 
1 1 1   -9   13   15 o   13.333   2.7527   0.0000   0.0000  ?   ?    1.8869   0.7090  ?   ?    13.333   2.7527      ?      ? 
1 1 1   -9   13   16 o   8.0725   2.3611   0.3192   0.5672  -0.0039   1.1446   0.4244   0.6531   8.4637   3.6665   7.6813   2.9758 0.7823386 4.722143 
1 1 1   -9   13   17 o   17.925   2.0730   3.8024   0.5941   2.7636   1.1703   4.1630   0.6895   15.635   3.7790   20.215   1.7054 -4.580617 4.146025 
1 1 1   -9   13   18 o   11.768   3.0992   1.2198   0.9608   0.5360   1.1793   2.5699   1.6571   9.2780   3.8559   14.258   4.8530 -4.980150 6.198326 
1 1 1   -9   13   19 o   7.6439   2.4373  -0.3469   0.8222   0.2935   1.0345  -1.4451   1.3547   8.3054   3.5386   6.9824   3.3527 1.323004 4.874697 
1 1 1   -9   14    1 o  139.621   2.7505  196.232   7.6805  195.489   10.857  196.977   10.867  139.355   3.8955  139.887   3.8840 -0.5322571 5.500968 
1 1 1   -9   14    2 o  164.328   3.1928  272.272   10.493  273.800   14.951  270.790   14.729  164.775   4.5367  163.880   4.4939 0.8952332 6.385672 
1 1 1   -9   14    3 o  220.851   4.2668  494.158   18.828  508.379   27.375  481.392   25.936  223.820   6.1153  217.882   5.9520 5.937592 8.533652 
1 1 1   -9   14    4 o  237.562   6.5965  583.072   31.312  600.005   45.488  567.823   43.167  240.734   9.4477  234.389   9.2084 6.344833 13.19294 
1 1 1   -9   14    5 o   47.933   1.7977   23.125   1.7146   21.990   2.5181   24.106   2.3412   46.825   2.6888   49.041   2.3870 -2.215557 3.595462 
1 1 1   -9   14    6 o   15.540   3.6885   2.3216   1.4682  -0.5332   2.7720   3.4348   1.7310   12.969   5.6624   18.112   4.7282 -5.142612 7.376945 
1 1 1   -9   14    7 o   27.313   2.3488   7.4563   1.2776   8.5018   1.8788   6.5571   1.7425   29.088   3.2295   25.538   3.4115 3.549641 4.697612 
1 1 1   -9   14    8 o  160.818   3.1147  260.862   10.011  254.727   13.845  267.583   14.492  158.855   4.3578  162.781   4.4514 -3.926239 6.229414 
1 1 1   -9   14    9 o  171.057   3.3147  295.722   11.315  308.508   16.682  284.827   15.399  174.426   4.7819  167.688   4.5916 6.737625 6.629426 
1 1 1   -9   14   11 o   31.347   2.5855   10.555   1.4497   8.5653   2.5916   11.462   1.7490   28.960   4.4744   33.735   2.5922 -4.774832 5.171047 
1 1 1   -9   14   12 o   48.720   1.9775   24.004   1.8468   24.065   3.0879   23.969   2.3044   48.687   3.1712   48.753   2.3634 -0.6555939E-01 3.954961 
1 1 1   -9   14   13 o   31.849   2.4868   0.0000   0.0000  ?   ?    10.283   1.5840  ?   ?    31.849   2.4868      ?      ? 
1 1 1   -9   14   15 o   8.2244   3.2314   0.0000   0.0000  ?   ?    0.4398   0.7760  ?   ?    8.2244   3.2314      ?      ? 
1 1 1   -9   14   16 o   22.700   1.5732   5.8217   0.6340   3.9082   1.0688   6.8605   0.7876   19.370   2.7589   26.030   1.5128 -6.660059 3.146420 
1 1 1   -9   14   17 o   11.624   2.0018   1.8863   0.5106  -0.1316   1.1270   2.4074   0.5727   7.9768   3.5375   15.271   1.8750 -7.294472 4.003687 
1 1 1   -9   14   18 o   14.254   2.4110   2.1998   0.5819   2.6928   1.2721   2.0693   0.6543   14.759   4.1418   13.748   2.4694 1.010742 4.822079 
1 1 1   -9   15    1 o   54.218   1.8400   29.472   1.9936   29.912   2.8877   29.072   2.7557   54.602   2.6443   53.835   2.5593 0.7664223 3.680022 
1 1 1   -9   15    2 o   34.375   2.3873   11.759   1.6327   13.170   2.4639   10.654   2.1801   36.193   3.4038   32.557   3.3481 3.636414 4.774505 
1 1 1   -9   15    3 o  105.840   2.2066  112.340   4.6647  115.895   6.8099  109.198   6.4027  107.407   3.1701  104.273   3.0702 3.134209 4.413114 
1 1 1   -9   15    4 o  123.600   2.4750  152.857   6.0951  162.209   9.1102  145.278   8.2008  126.988   3.5870  120.212   3.4110 6.776314 4.949915 
1 1 1   -9   15    5 o  142.096   3.9679  204.618   11.268  210.822   16.323  198.970   15.574  144.132   5.6625  140.059   5.5598 4.073105 7.935719 
1 1 1   -9   15    6 f   73.625   1.7755   54.197   2.6062   56.416   3.8702   52.356   3.5253   74.993   2.5804   72.256   2.4394 2.736923 3.550910 
1 1 1   -9   15    7 o   72.440   1.7414   52.479   2.5170   54.934   3.7164   50.399   3.4211   73.995   2.5112   70.884   2.4132 3.111221 3.482753 
1 1 1   -9   15    8 o   70.422   1.6919   47.947   2.3262   58.310   3.8327   41.904   2.9270   76.213   2.5145   64.632   2.2643 11.58170 3.383756 
1 1 1   -9   15    9 o   78.743   1.7650   62.154   2.7768   59.484   3.8248   65.130   4.0378   76.960   2.4850   80.526   2.5071 -3.566544 3.529984 
1 1 1   -9   15   10 o   88.480   2.6636   78.810   4.7136   78.810   4.7136  ?   ?    88.480   2.6636  ?   ?       ?      ? 
1 1 1   -9   15   11 o  101.487   2.9244  104.220   5.9358  104.220   5.9358  ?   ?   101.487   2.9244  ?   ?       ?      ? 
1 1 1   -9   15   12 o   91.948   1.8900   85.559   3.4743   86.658   4.9955   84.529   4.8354   92.509   2.7000   91.388   2.6455 1.120644 3.780056 
1 1 1   -9   15   13 f   45.114   1.4218   20.614   1.2751   19.938   1.8924   21.176   1.7257   44.407   2.1307   45.820   1.8831 -1.413040 2.843564 
1 1 1   -9   15   14 o   18.974   2.5276   3.2804   0.8945   5.9815   1.6230   2.1020   1.0720   24.012   3.3796   13.937   3.7594 10.07481 5.055160 
1 1 1   -9   15   15 o   13.479   5.4202   0.0000   0.0000  ?   ?    1.4101   2.2376  ?   ?    13.479   5.4202      ?      ? 
1 1 1   -9   15   16 o   23.746   1.8371   6.3994   0.7268   4.9170   1.4098   6.9360   0.8483   21.391   3.2953   26.101   1.6250 -4.709473 3.674170 
1 1 1   -9   15   17 o   8.8035   2.3372   0.7334   0.5204   0.0835   1.1697   0.8938   0.5811   8.4960   3.6938   9.1111   2.8647 -0.6151247 4.674469 
1 1 1   -9   15   18 o   10.439   3.0730   0.0000   0.0000  ?   ?    1.2280   0.6842  ?   ?    10.439   3.0730      ?      ? 
1 1 1   -9   16    1 o  133.716   2.6631  180.258   7.1206  182.561   10.191  178.062   9.9531  134.544   3.7874  132.888   3.7449 1.655991 5.326213 
1 1 1   -9   16    2 o  102.444   2.1566  105.221   4.4114  101.222   6.0324  109.819   6.4675  100.364   3.0053  104.524   3.0938 -4.160080 4.313114 
1 1 1   -9   16    3 o   99.705   2.6797   97.395   4.8735   93.664   5.7552  106.850   9.1625   96.562   2.9801  102.849   4.4544 -6.287056 5.359314 
1 1 1   -9   16    4 o   36.848   2.3594   13.745   1.7270   12.319   2.4946   15.059   2.3933   34.985   3.5653   38.711   3.0912 -3.726570 4.718782 
1 1 1   -9   16    5 o   91.260   1.9701   83.508   3.5928   80.731   4.9580   86.580   5.2137   89.667   2.7647   92.852   2.8075 -3.185623 3.940236 
1 1 1   -9   16    6 o   95.617   2.9574   92.087   5.6376   89.057   7.6246   95.741   8.3735   93.916   4.0593   97.319   4.3021 -3.402977 5.914868 
1 1 1   -9   16    7 o   91.422   1.9356   83.965   3.5384   83.520   4.9513   84.429   5.0586   91.178   2.7152   91.666   2.7593 -0.4881058 3.871181 
1 1 1   -9   16    8 o  113.994   2.2953  130.702   5.2263  135.023   7.6274  126.878   7.1754  115.754   3.2947  112.233   3.1966 3.520309 4.590567 
1 1 1   -9   16    9 o   64.681   1.6478   41.483   2.1142   46.431   3.2548   37.871   2.7807   67.964   2.3945   61.397   2.2645 6.566959 3.295695 
1 1 1   -9   16   10 o   69.224   1.6372   48.240   2.2651   48.525   3.2688   47.977   3.1417   69.413   2.3546   69.036   2.2754 0.3770142 3.274432 
1 1 1   -9   16   11 o   85.730   1.8101   74.215   3.1027   72.642   4.3254   75.883   4.4533   84.798   2.5504   86.662   2.5694 -1.864517 3.620235 
1 1 1   -9   16   12 o   68.311   1.5640   47.197   2.1364   47.655   3.0535   46.758   2.9902   68.631   2.2246   67.991   2.1990 0.6398544 3.128018 
1 1 1   -9   16   13 o   44.034   1.4486   19.672   1.2662   19.005   1.8917   20.213   1.7044   43.323   2.1832   44.745   1.9046 -1.421684 2.897190 
1 1 1   -9   16   14 o   45.334   1.5619   21.016   1.3410   20.612   2.2861   21.228   1.6558   44.868   2.5476   45.800   1.8076 -0.9319115 3.123768 
1 1 1   -9   16   15 o   26.007   2.2358   0.0000   0.0000  ?   ?    6.9479   1.1629  ?   ?    26.007   2.2358      ?      ? 
1 1 1   -9   16   16 o   10.981   2.6127   0.9067   0.6411   2.2775   1.2539   0.4214   0.7461   14.033   4.1681   7.9293   3.1516 6.103405 5.225483 
1 1 1   -9   16   17 o   12.145   2.6373   1.5341   0.5850   2.1014   1.3758   1.4088   0.6464   13.113   4.4220   11.177   2.8755 1.935568 5.274689 
1 1 1   -9   16   18 o   13.185   2.5659   2.1323   0.6569   1.8344   1.3120   2.2319   0.7589   12.267   4.3072   14.103   2.7898 -1.835755 5.131793 
1 1 1   -9   17    1 o  135.288   2.7092  184.514   7.3189  178.904   10.017  190.939   10.720  133.111   3.7626  137.466   3.8991 -4.355652 5.418492 
1 1 1   -9   17    2 o  105.257   2.2118  111.488   4.6559  111.487   6.6118  111.490   6.5574  105.254   3.1409  105.260   3.1148 -0.6813049E-02 4.423501 
1 1 1   -9   17    3 o   75.078   1.8842   56.559   2.8273   53.771   3.9328   59.541   4.0674   73.162   2.6877   76.994   2.6414 -3.831741 3.768369 
1 1 1   -9   17    4 o   33.546   2.3580   10.996   1.5582   13.833   2.4540   9.0794   2.0170   37.065   3.3104   30.026   3.3588 7.039478 4.716000 
1 1 1   -9   17    5 o   81.692   1.8769   66.966   3.0648   64.800   4.2502   69.312   4.4236   80.318   2.6459   83.065   2.6628 -2.746712 3.753778 
1 1 1   -9   17    6 o  137.647   2.7265  189.740   7.4572  177.840   9.8890  205.428   11.354  132.732   3.7252  142.561   3.9823 -9.828873 5.453053 
1 1 1   -9   17    7 o   53.553   2.4875   25.937   2.2183   23.804   2.4755   34.626   4.9975   48.670   2.5432   58.437   4.2759 -9.767700 4.975080 
1 1 1   -9   17    8 o   67.044   1.9918   45.227   2.4995   45.457   4.3941   45.117   3.0391   67.081   3.2752   67.006   2.2677 0.7506561E-01 3.983639 
1 1 1   -9   17    9 o   17.921   3.3823   3.4407   1.2475   2.8169   1.8142   4.0003   1.7181   16.465   5.0388   19.377   4.5132 -2.912521 6.764503 
1 1 1   -9   17   10 o   70.471   1.6519   49.781   2.3206   46.393   3.1321   53.906   3.4554   67.835   2.3086   73.107   2.3633 -5.272522 3.303725 
1 1 1   -9   17   11 o   81.792   1.7695   67.745   2.8938   66.464   4.0354   69.101   4.1520   81.001   2.4910   82.582   2.5139 -1.581528 3.538999 
1 1 1   -9   17   12 o   57.934   1.4768   33.899   1.7108   34.909   2.4458   32.930   2.3938   58.782   2.0804   57.087   2.0966 1.695103 2.953656 
1 1 1   -9   17   13 o   50.350   1.4325   25.531   1.4371   22.799   1.9506   28.774   2.1253   47.413   2.0571   53.287   1.9942 -5.874001 2.865050 
1 1 1   -9   17   14 o   26.517   1.8812   7.2033   0.9577   7.5287   1.6091   7.0248   1.1918   26.857   2.9956   26.176   2.2765 0.6816101 3.762475 
1 1 1   -9   17   15 o   8.0392   3.4854   0.0000   0.0000  ?   ?    0.0088   1.0360  ?   ?    8.0392   3.4854      ?      ? 
1 1 1   -9   17   16 o   15.957   2.9241   3.4416   1.0884   4.5426   1.2928   0.7618   2.0169   20.430   3.1641   11.483   4.9183 8.947018 5.848145 
1 1 1   -9   17   17 o   9.1832   2.6029   0.3489   0.6113   1.5766   1.3618   0.0392   0.6841   11.781   4.3607   6.5851   2.8434 5.196216 5.205793 
1 1 1   -9   18    1 f   25.930   3.4142   7.0781   1.7137   6.1865   2.5320   7.8318   2.3280   24.097   5.3898   27.764   4.1926 -3.666321 6.828482 
1 1 1   -9   18    2 o   61.565   1.8172   38.054   2.2318   38.810   3.2897   37.409   3.0378   62.121   2.6478   61.010   2.4896 1.111252 3.634449 
1 1 1   -9   18    3 o   63.302   2.2940   40.617   2.7001   39.794   4.7747   41.003   3.2738   62.733   3.8056   63.872   2.5628 -1.139267 4.588040 
1 1 1   -9   18    4 o   73.448   1.8473   54.245   2.7122   53.684   3.8869   54.777   3.7863   73.071   2.6597   73.825   2.5644 -0.7541733 3.694629 
1 1 1   -9   18    5 o   82.422   1.8944   68.254   3.1203   70.078   4.5227   66.597   4.3105   83.466   2.7093   81.377   2.6485 2.088776 3.788747 
1 1 1   -9   18    6 o   38.044   2.2590   15.168   1.6487   10.848   2.4204   18.908   2.2520   32.736   3.6967   43.352   2.5974 -10.61550 4.517984 
1 1 1   -9   18    7 o   53.196   1.7963   28.541   1.9079   27.024   2.7230   30.005   2.6740   51.792   2.6288   54.600   2.4487 -2.808113 3.592580 
1 1 1   -9   18    8 o   83.390   1.8537   70.179   3.0916   70.209   4.3594   70.148   4.3849   83.410   2.6132   83.369   2.6298 0.4125214E-01 3.707427 
1 1 1   -9   18    9 o   19.119   4.5875   3.2516   1.9683   2.4000   2.3521   5.2419   3.5957   16.109   5.7557   22.130   7.1451 -6.020897 9.175036 
1 1 1   -9   18   10 o   31.670   1.9989   10.335   1.2438   8.3010   1.7836   12.260   1.7355   28.538   3.1250   34.802   2.4934 -6.263166 3.997818 
1 1 1   -9   18   11 o   48.095   1.5154   23.377   1.4573   22.870   2.0322   23.915   2.0909   47.560   2.1365   48.630   2.1498 -1.070770 3.030868 
1 1 1   -9   18   12 o   22.650   3.6648   5.8182   1.4158   5.9824   1.5993   5.2234   3.0443   24.052   3.3247   21.249   6.5322 2.803009 7.329619 
1 1 1   -9   18   13 o   39.682   1.4677   15.967   1.1564   13.486   1.5912   18.743   1.6835   36.389   2.1864   42.975   1.9587 -6.586231 2.935481 
1 1 1   -9   18   14 o   19.773   2.6073   4.7147   0.9480   2.6915   1.5017   6.0552   1.2224   15.355   4.5616   24.191   2.5266 -8.835378 5.214567 
1 1 1   -9   18   15 o   7.4844   3.3705   0.0000   0.0000  ?   ?   -0.3553   1.0619  ?   ?    7.4844   3.3705      ?      ? 
1 1 1   -9   18   16 o   7.7005   2.4891  -0.4061   0.8325  -0.9141   1.4380  -0.1500   1.0211   7.8641   3.6805   7.5369   3.3521 0.3271303 4.978225 
1 1 1   -9   18   17 o   11.109   2.6282   1.4615   0.6819   0.7210   1.3903   1.6960   0.7824   10.062   4.1844   12.156   3.1814 -2.094737 5.256479 
1 1 1   -9   19    1 o   41.147   2.1696   17.101   1.7810   17.694   2.6290   16.597   2.4213   41.792   3.1453   40.501   2.9892 1.290741 4.339163 
1 1 1   -9   19    2 o   70.098   1.8773   49.577   2.6298   47.413   3.7249   51.728   3.7133   68.558   2.7166   71.638   2.5918 -3.080017 3.754618 
1 1 1   -9   19    3 o   75.554   1.8947   57.564   2.8579   57.149   4.1589   57.935   3.9338   75.277   2.7624   75.831   2.5938 -0.5539627 3.789306 
1 1 1   -9   19    4 o   33.576   2.4398   11.340   1.6202   11.967   2.5108   10.892   2.1210   34.340   3.6558   32.813   3.2319 1.526463 4.879552 
1 1 1   -9   19    5 o   54.959   1.7588   29.742   1.9091   34.976   3.0027   26.191   2.4733   58.916   2.5483   51.001   2.4247 7.914841 3.517537 
1 1 1   -9   19    6 o   14.055   3.7957   1.4801   1.4748   1.4285   2.2627   1.5182   1.9447   14.280   5.5378   13.829   5.1924 0.4518776 7.591340 
1 1 1   -9   19    7 o   11.953   3.5725   0.2277   1.4377   0.4034   2.3070   0.1162   1.8384   12.772   5.3556   11.133   4.7297 1.638871 7.145053 
1 1 1   -9   19    8 o   64.294   1.7168   41.646   2.2054   44.231   3.1924   39.286   3.0501   66.203   2.4111   62.384   2.4446 3.818913 3.433567 
1 1 1   -9   19    9 o   23.465   2.7828   5.6925   1.2560   7.3912   1.8838   4.3329   1.6853   26.854   3.5074   20.076   4.3213 6.778864 5.565544 
1 1 1   -9   19   10 o   26.871   3.7922   8.2415   1.8230   8.8345   2.1846   6.8820   3.3079   29.228   3.7372   24.514   6.5997 4.714117 7.584421 
1 1 1   -9   19   11 o   28.139   1.8958   8.0138   1.0605   9.3585   1.5728   6.8929   1.4359   30.303   2.5952   25.974   2.7642 4.329247 3.791541 
1 1 1   -9   19   12 o   21.124   2.7753   4.6603   1.1035   5.6844   1.8164   4.0613   1.3892   22.854   4.1249   19.394   3.7140 3.459932 5.550583 
1 1 1   -9   19   13 o   59.284   2.1535   36.026   2.5533   36.026   2.5533  ?   ?    59.284   2.1535  ?   ?       ?      ? 
1 1 1   -9   19   14 o   17.122   2.8070   3.4358   0.9529   2.6853   1.5262   3.9152   1.2199   15.113   4.6208   19.131   3.1882 -4.018788 5.613983 
1 1 1   -9   19   15 o   9.2623   3.8034   0.0000   0.0000  ?   ?    0.5392   1.1293  ?   ?    9.2623   3.8034      ?      ? 
1 1 1   -9   19   16 o   29.046   1.6564   9.0817   0.9453   7.7477   1.3936   10.219   1.2865   26.851   2.5951   31.241   2.0591 -4.390036 3.312707 
1 1 1   -9   20    1 o   18.244   4.1329   2.2450   1.7903   6.4890   3.1872   0.2887   2.1639   24.249   6.4557   12.240   5.1620 12.00934 8.265713 
1 1 1   -9   20    2 o   29.140   3.7752   7.7096   2.0450   14.692   3.6885   4.6107   2.4573   37.647   4.8988   20.633   5.7455 17.01401 7.550471 
1 1 1   -9   20    3 o   80.017   4.1243   65.663   6.6004   65.663   6.6004  ?   ?    80.017   4.1243  ?   ?       ?      ? 
1 1 1   -9   20    5 o   78.268   2.6522   61.915   4.1517   61.915   4.1517  ?   ?    78.268   2.6522  ?   ?       ?      ? 
1 1 1   -9   20    6 o   53.047   2.6639   28.453   2.8263   28.453   2.8263  ?   ?    53.047   2.6639  ?   ?       ?      ? 
1 1 1   -9   20    7 o   46.496   1.7946   21.776   1.6654   23.482   2.4478   20.305   2.2725   48.185   2.5400   44.807   2.5358 3.377457 3.589104 
1 1 1   -9   20    8 o   50.605   1.7435   25.706   1.7515   21.744   2.3620   30.546   2.6107   46.291   2.5512   54.918   2.3769 -8.627281 3.486915 
1 1 1   -9   20    9 o   27.401   2.2676   7.7626   1.2309   6.9354   1.7989   8.4908   1.6879   25.960   3.4648   28.841   2.9262 -2.880838 4.535130 
1 1 1   -9   20   10 o   37.382   1.7279   14.179   1.2887   12.847   1.7830   15.635   1.8647   35.531   2.5091   39.232   2.3764 -3.701042 3.455859 
1 1 1   -9   20   11 o   67.638   1.5896   46.526   2.1479   47.270   3.1225   45.858   2.9593   68.127   2.2917   67.148   2.2035 0.9786758 3.179211 
1 1 1   -9   20   12 o   26.874   2.0754   7.3159   1.0396   8.1321   1.8792   6.9560   1.2480   27.742   3.3870   26.007   2.3994 1.734690 4.150779 
1 1 1   -9   20   13 o   42.987   1.5161   18.808   1.2969   17.226   1.7318   20.829   1.9571   40.964   2.1138   45.010   2.1741 -4.046162 3.032296 
1 1 1   -9   20   14 o   10.243   2.8931   0.8582   0.8944   0.8238   1.2784   0.8912   1.2516   10.198   4.0987   10.288   4.0843 -0.9001541E-01 5.786266 
1 1 1   -9   20   15 o   8.9536   3.8845   0.0000   0.0000  ?   ?    0.2236   1.2884  ?   ?    8.9536   3.8845      ?      ? 
1 1 1   -9   20   16 o   11.790   2.9876   1.6041   0.9014   1.3191   1.3891   1.8113   1.1846   11.245   4.3435   12.335   4.1032 -1.090184 5.975139 
1 1 1   -9   21    1 o   43.004   2.0814   18.774   1.7850   20.050   2.6511   17.716   2.4142   44.321   2.9908   41.688   2.8956 2.633057 4.162818 
1 1 1   -9   21    2 o   23.624   5.0714   5.2255   2.5080   3.3265   2.9889   9.7443   4.6107   18.307   6.4936   28.941   7.7918 -10.63351 10.14289 
1 1 1   -9   21    3 o   73.473   2.6843   54.724   3.9445   54.724   3.9445  ?   ?    73.473   2.6843  ?   ?       ?      ? 
1 1 1   -9   21    4 o   30.982   2.5165   9.6177   1.5380   12.176   2.3604   7.7305   2.0274   34.513   3.4196   27.451   3.6928 7.061914 5.032930 
1 1 1   -9   21    5 o   20.149   3.1858   4.6341   1.4116   1.1505   2.1163   7.4265   1.8947   13.381   5.3113   26.917   3.5195 -13.53586 6.371566 
1 1 1   -9   21    6 o   23.459   3.9492   5.9074   1.7091   6.5973   3.1377   5.6163   2.0380   24.138   6.3958   22.779   4.6344 1.359737 7.898343 
1 1 1   -9   21    7 o   46.848   2.4420   23.176   2.1820   20.389   3.5431   24.879   2.7695   44.292   3.9997   49.404   2.8029 -5.112480 4.884079 
1 1 1   -9   21    8 o   16.658   3.6968   3.0787   1.5311   0.1249   2.7766   4.3693   1.8353   13.299   5.7351   20.016   4.6662 -6.717790 7.393521 
1 1 1   -9   21    9 f   43.828   2.4420   20.568   1.9686   18.013   3.4224   21.831   2.4065   41.398   4.1336   46.258   2.6012 -4.860764 4.883901 
1 1 1   -9   21   10 o   14.832   3.9281   1.4085   1.4022   3.7937   2.8920   0.6755   1.6032   18.488   6.4040   11.176   4.5507 7.312084 7.856202 
1 1 1   -9   21   11 o   16.979   3.8581   3.4326   1.4780   2.1296   2.8382   3.9175   1.7313   15.428   6.1424   18.529   4.6703 -3.100744 7.716258 
1 1 1   -9   21   12 o   54.512   2.2472   31.445   2.3853   30.975   3.8092   31.749   3.0594   53.833   3.5380   55.192   2.7716 -1.359142 4.494384 
1 1 1   -9   21   14 o   16.791   4.6022   3.4843   1.5908   3.4843   1.5908  ?   ?    16.791   4.6022  ?   ?       ?      ? 
1 1 1   -9   21   15 o   7.0212   3.3215   0.0000   0.0000  ?   ?   -1.1023   1.2471  ?   ?    7.0212   3.3215      ?      ? 
1 1 1   -9   22    1 o   76.551   1.9139   59.630   2.9300   60.779   4.1587   58.497   4.1288   77.291   2.6903   75.810   2.7231 1.480698 3.827898 
1 1 1   -9   22    2 o   47.540   2.0301   23.047   1.9302   23.368   2.7397   22.730   2.7198   47.872   2.8615   47.209   2.8806 0.6636848 4.060294 
1 1 1   -9   22    3 o   30.576   4.5403   10.242   2.5382   9.9052   3.0325   11.032   4.6385   30.572   4.9596   30.579   7.6064 -0.7165909E-02 9.080512 
1 1 1   -9   22    4 o   38.126   2.0589   14.845   1.5628   14.737   2.3178   14.934   2.1162   37.962   3.0528   38.291   2.7633 -0.3294182 4.117740 
1 1 1   -9   22    5 o   14.652   3.6520   2.0730   1.3480   1.5084   2.0241   2.5228   1.8069   13.749   5.2599   15.555   5.0677 -1.806169 7.303975 
1 1 1   -9   22    6 o   23.314   3.0996   5.9233   1.3920   4.5077   2.0293   7.1815   1.9131   20.242   5.0287   26.386   3.6252 -6.144588 6.199176 
1 1 1   -9   22    7 o   55.175   2.4202   30.930   2.6707   30.930   2.6707  ?   ?    55.175   2.4202  ?   ?       ?      ? 
1 1 1   -9   22    8 o   11.541   3.3070   0.5719   1.2078   1.4687   1.8228  -0.1301   1.6126   13.168   5.0049   9.9148   4.3240 3.253393 6.614095 
1 1 1   -9   22    9 o   19.170   2.9788   4.1323   1.1180   3.2200   1.7532   4.7576   1.4514   16.972   4.8948   21.369   3.3961 -4.396952 5.957556 
1 1 1   -9   22   10 o   11.588   3.1727   0.9626   1.0463   1.7218   1.6491   0.4511   1.3537   13.187   4.8088   9.9893   4.1400 3.198092 6.345425 
1 1 1   -9   22   11 o   9.7123   2.9904  -0.0537   1.1027   0.4553   1.5440  -0.5838   1.5756   10.433   4.3784   8.9912   4.0741 1.442311 5.980701 
1 1 1   -9   22   12 o   17.852   3.1014   3.6714   1.1014   3.1272   1.4966   4.3145   1.6269   16.369   4.4536   19.335   4.3174 -2.965504 6.202793 
1 1 1   -9   22   13 o   35.535   1.7129   13.282   1.2165   12.748   1.7229   13.814   1.7179   34.782   2.4766   36.288   2.3670 -1.505379 3.425853 
1 1 1   -9   22   14 o   8.2423   2.8297  -1.1299   1.0854  -0.7841   1.1748  -3.1439   2.8354   7.1137   3.3285   9.3708   4.5770 -2.257070 5.659330 
1 1 1   -9   22   15 o   18.479   3.1427   4.3682   1.1728   5.7092   1.7044   3.1625   1.6162   21.575   4.0980   15.383   4.7658 6.191957 6.285402 
1 1 1   -9   23    1 o   73.855   1.8949   54.589   2.7613   48.407   3.5654   63.855   4.3649   68.805   2.5909   78.905   2.7659 -10.09924 3.789887 
1 1 1   -9   23    2 o   53.318   3.0616   31.063   2.7090   31.948   3.1053   28.243   5.5421   55.840   2.7805   50.795   5.4554 5.045742 6.123115 
1 1 1   -9   23    3 o   53.849   1.8765   29.435   2.0143   32.757   2.9800   26.641   2.7333   56.639   2.6307   51.059   2.6766 5.579395 3.752936 
1 1 1   -9   23    4 o   37.792   2.0262   14.663   1.5284   13.674   2.1695   15.637   2.1534   36.490   2.9728   39.094   2.7541 -2.604450 4.052467 
1 1 1   -9   23    5 o   21.012   4.9088   4.9997   2.2118   5.0655   2.5399   4.7932   4.4993   21.034   5.8361   20.990   7.8947 0.4473877E-01 9.817624 
1 1 1   -9   23    6 o   35.465   2.0984   13.013   1.4788   11.514   2.1110   14.457   2.0721   33.381   3.1621   37.548   2.7593 -4.167858 4.196705 
1 1 1   -9   23    7 o   23.844   2.9370   6.0426   1.3348   8.5963   2.0109   4.0313   1.7846   28.702   3.5031   18.987   4.7151 9.715353 5.873950 
1 1 1   -9   23    8 o   24.786   2.6799   6.6797   1.2643   5.8531   1.9199   7.3127   1.6800   23.051   4.3240   26.521   3.1673 -3.469522 5.359885 
1 1 1   -9   23    9 o   8.2708   2.7347  -1.3339   1.1394  -2.2095   1.7686  -0.7127   1.4896   7.9648   3.8260   8.5769   3.9086 -0.6121273 5.469490 
1 1 1   -9   23   10 o   31.870   1.8761   10.518   1.1895   10.885   1.7874   10.226   1.5937   32.316   2.7655   31.424   2.5358 0.8915672 3.752116 
1 1 1   -9   23   11 o   11.017   3.6668  -1.2837   1.5232  -1.6427   1.6803   0.3713   3.6081   8.1032   3.8438   13.931   6.2456 -5.827874 7.333635 
1 1 1   -9   23   12 o   18.065   3.1774   3.9713   1.1392   3.9265   1.5281   4.0274   1.7093   18.091   4.2840   18.038   4.6936 0.5246925E-01 6.354729 
1 1 1   -9   23   13 o   27.932   2.1445   8.5887   1.1960   7.9769   1.6716   9.2305   1.7120   26.843   3.1136   29.020   2.9496 -2.176653 4.288911 
1 1 1   -9   23   14 o   16.245   3.3083   3.3996   1.1423   2.9725   1.6985   3.7523   1.5434   15.144   4.9129   17.347   4.4320 -2.202698 6.616622 
1 1 1   -9   24    1 o   23.531   3.4061   6.2687   1.5558   5.6358   2.3850   6.7375   2.0527   21.987   5.4453   25.074   4.0932 -3.087721 6.812171 
1 1 1   -9   24    2 o   29.913   2.7599   9.4343   1.6476   10.145   2.4263   8.8260   2.2445   30.947   3.9201   28.879   3.8861 2.068233 5.519887 
1 1 1   -9   24    3 o   56.607   1.8403   32.630   2.0762   30.013   2.8000   35.826   3.0944   54.112   2.5872   59.103   2.6178 -4.990845 3.680598 
1 1 1   -9   24    4 o   44.422   1.8744   20.169   1.6616   18.492   2.2749   22.088   2.4328   42.437   2.6803   46.407   2.6211 -3.970234 3.748873 
1 1 1   -9   24    5 o   26.008   2.6474   7.1348   1.3743   7.0083   1.9959   7.2489   1.8950   25.741   3.8769   26.276   3.6061 -0.5349617 5.294767 
1 1 1   -9   24    6 o   17.222   4.6014   2.0449   1.7084   1.2974   1.8681   5.8670   4.2239   12.772   5.0152   21.671   7.7161 -8.898723 9.202770 
1 1 1   -9   24    7 o   16.234   5.8447   2.9344   2.4294   2.9344   2.4294  ?   ?    16.234   5.8447  ?   ?       ?      ? 
1 1 1   -9   24    8 o   8.3427   2.7930  -1.6533   1.2291  -2.4035   1.9546  -1.1626   1.5807   8.3519   4.0144   8.3335   3.8843 0.1838207E-01 5.586027 
1 1 1   -9   24    9 o   12.542   3.3997   1.4650   1.2116   0.9568   1.8338   1.8586   1.6141   11.833   4.8507   13.251   4.7647 -1.417851 6.799341 
1 1 1   -9   24   10 o   19.445   2.9375   4.1096   1.1425   6.3170   1.7712   2.5367   1.4951   24.102   3.6744   14.789   4.5842 9.313115 5.875042 
1 1 1   -9   24   11 o   29.461   2.2741   9.5395   1.3073   9.1285   2.0525   9.8201   1.6957   28.622   3.5856   30.300   2.7981 -1.678196 4.548155 
1 1 1   -9   24   12 o   35.335   1.9292   13.085   1.3428   10.894   1.7346   16.362   2.1210   31.751   2.7316   38.918   2.7250 -7.167553 3.858409 
1 1 1   -9   24   13 f   17.220   3.1917   3.7297   1.1319   2.9154   1.5940   4.5578   1.6075   15.110   4.7433   19.331   4.2719 -4.221343 6.383440 
1 1 1   -9   25    1 o   29.317   2.6970   9.3087   1.5699   8.1138   2.2207   10.502   2.2195   27.280   4.0703   31.355   3.5394 -4.074905 5.393960 
1 1 1   -9   25    2 o   12.427   3.7586   0.5551   1.6375   1.1629   2.5538   0.1307   2.1340   13.495   5.6453   11.359   4.9637 2.135823 7.517214 
1 1 1   -9   25    3 o   26.086   2.9563   7.5017   1.5014   8.5010   2.1838   6.6059   2.0676   28.018   3.8971   24.154   4.4466 3.863482 5.912665 
1 1 1   -9   25    4 o   39.278   2.0916   16.151   1.6423   15.512   2.2891   16.829   2.3575   38.467   2.9753   40.088   2.9404 -1.620644 4.183130 
1 1 1   -9   25    5 o   14.747   3.6258   2.1982   1.3846   3.6143   2.0190   0.9411   1.9024   17.459   5.3102   12.036   4.9383 5.422780 7.251590 
1 1 1   -9   25    6 o   20.231   3.4394   4.7920   1.3715   4.5726   2.0484   4.9703   1.8464   19.646   5.1504   20.817   4.5597 -1.171329 6.878724 
1 1 1   -9   25    7 o   20.271   3.3218   4.9658   1.4447   2.3180   2.1167   7.2749   1.9767   14.672   5.4353   25.870   3.8205 -11.19755 6.643690 
1 1 1   -9   25    8 o   38.206   3.7010   17.053   1.9387   16.987   2.1175   17.400   4.8211   40.289   2.6279   36.124   6.9197 4.164391 7.401921 
1 1 1   -9   25    9 o   10.497   3.6034  -2.5439   2.0654  -1.9581   2.3694  -4.3972   4.2146   9.5286   4.5410   11.465   5.5961 -1.936523 7.206713 
1 1 1   -9   25   10 o   9.1110   2.9327  -0.4675   1.1698  -0.5369   1.7724  -0.4140   1.5572   9.3244   4.2531   8.8975   4.0390 0.4268761 5.865325 
1 1 1   -9   25   11 o   14.833   3.4556   2.8506   1.1973   2.4124   1.6617   3.3237   1.7267   13.782   4.8465   15.883   4.9271 -2.100998 6.911171 
1 1 1   -9   25   12 o   27.733   2.2906   8.5580   1.2639   8.8788   1.7288   8.1898   1.8525   28.458   3.0375   27.008   3.4295 1.450636 4.581261 
1 1 1   -9   26    1 o   33.748   2.5228   12.295   1.7001   11.393   2.3511   13.283   2.4612   32.411   3.6271   35.085   3.5075 -2.674217 5.045616 
1 1 1   -9   26    2 o   53.915   2.7994   30.598   3.0186   30.598   3.0186  ?   ?    53.915   2.7994  ?   ?       ?      ? 
1 1 1   -9   26    3 o   24.707   3.3103   7.1751   1.5887   5.9675   2.2807   8.3136   2.2144   22.081   5.2368   27.333   4.0507 -5.251947 6.620565 
1 1 1   -9   26    4 o   18.923   3.8207   4.4266   1.5217   5.0787   2.2301   3.8584   2.0816   20.206   5.4094   17.641   5.3972 2.565456 7.641457 
1 1 1   -9   26    5 o   10.391   3.2532  -0.5046   1.4350  -2.4207   2.1626   1.0027   1.9181   8.8050   4.2299   11.977   4.9438 -3.172141 6.506396 
1 1 1   -9   26    6 o   9.6974   3.1579  -1.1088   1.4182  -0.1743   2.1184  -1.8678   1.9091   10.817   4.8192   8.5777   4.0823 2.239445 6.315795 
1 1 1   -9   26    7 o   11.897   3.5289   0.7472   1.4328   1.8972   2.1788  -0.1291   1.9018   13.593   5.3912   10.201   4.5549 3.391890 7.057746 
1 1 1   -9   26    8 f   33.742   2.2560   12.557   1.4998   10.539   2.1581   14.442   2.0859   30.799   3.5036   36.685   2.8429 -5.886503 4.511950 
1 1 1   -9   26    9 o   31.070   2.3993   10.705   1.4670   13.023   2.1127   8.5465   2.0386   34.614   3.0518   27.525   3.7031 7.088263 4.798644 
1 1 1   -9   26   10 o   13.934   4.1649   2.2056   1.7914   2.0036   2.0510   2.8555   3.6792   13.049   5.2132   14.820   6.4967 -1.771141 8.329713 
1 1 1   -9   26   11 o   8.7524   2.8952  -0.9288   1.2264  -0.8052   1.9779  -1.0060   1.5631   9.3832   4.3626   8.1217   3.8075 1.261523 5.790428 
1 1 1   -9   27    1 o   14.478   4.6775   0.9383   2.6018   0.2267   2.9901   3.1563   5.2791   12.402   5.6166   16.553   7.4814 -4.151060 9.355050 
1 1 1   -9   27    2 o   15.770   3.6154   2.7677   1.6216  -0.4549   2.3676   5.6155   2.2256   10.706   4.8953   20.833   5.3217 -10.12698 7.230807 
1 1 1   -9   27    3 o   10.645   3.4122  -0.3504   1.5453  -1.0964   2.0152   0.7145   2.4078   9.2987   4.3528   11.991   5.2560 -2.692326 6.824431 
1 1 1   -9   27    4 o   12.296   3.9807   0.0012   2.0311   1.0242   3.6700  -0.4505   2.4387   13.784   6.2333   10.808   4.9528 2.975694 7.961459 
1 1 1   -9   27    5 o   14.365   4.2990   2.0338   1.9711   2.6015   3.7380   1.8152   2.3199   15.348   6.6370   13.382   5.4658 1.966069 8.597956 
1 1 1   -9   27    6 o   19.658   4.0592   5.5411   1.7563   3.7999   3.1965   6.2940   2.1020   16.670   6.5557   22.645   4.7887 -5.975540 8.118416 
1 1 1   -9   27    7 o   16.762   4.1377   3.9614   1.7606   2.7076   3.1006   4.5581   2.1389   15.012   6.2463   18.512   5.4284 -3.500597 8.275473 
1 1 1   -9   27    8 o   13.288   3.8547   1.9603   1.7329   0.0742   2.9988   2.9060   2.1234   11.852   5.4569   14.723   5.4460 -2.870845 7.709477 
1 1 1   -9   27    9 o   18.212   4.2773   4.8576   1.7205   5.0965   3.5122   4.7822   1.9736   17.471   6.8714   18.953   5.0955 -1.482044 8.554590 
1 1 1   -9   27   10 o   8.7205   3.0938  -3.5240   1.6477  -3.3456   1.8379  -4.2548   3.7195   7.0898   3.5060   10.351   5.0985 -3.261443 6.187604 
1 1 1   -9   28    1 o   15.307   3.9665   3.1793   1.6473   4.4372   2.3591   1.9823   2.3012   17.443   5.7904   13.172   5.4224 4.270920 7.932951 
1 1 1   -9   28    2 o   8.8853   3.0095  -1.9249   1.5527  -1.1744   2.1406  -2.7582   2.2557   9.3303   4.3927   8.4403   4.1151 0.8899765 6.019089 
1 1 1   -9   28    3 o   13.865   4.4040   1.7773   2.3832   1.9940   2.7327   1.0886   4.8706   13.543   5.7601   14.186   6.6635 -0.6435394 8.808034 
1 1 1   -9   28    4 o   14.682   3.9041   2.7496   1.6165   4.0382   2.3296   1.5530   2.2449   16.791   5.7541   12.574   5.2782 4.217791 7.808267 
1 1 1   -9   28    5 f   13.138   3.7684   1.9917   1.5472   1.7317   2.2564   2.2225   2.1256   12.799   5.3273   13.477   5.3313 -0.6774311 7.536767 
1 1 1   -9   28    6 o   10.714   3.3582   0.1221   1.4648   1.4584   2.1641  -1.0077   1.9898   12.294   5.1726   9.1327   4.2841 3.161746 6.716316 
1 1 1   -9   28    7 o   12.278   3.4688   0.1843   1.5372  -2.7356   2.0525   3.9144   2.3199   7.9944   3.9026   16.561   5.7357 -8.566590 6.937512 
1 1 1   -9   28    8 o   14.734   3.5683   2.4788   1.4455   0.4058   2.0107   4.6963   2.0796   10.795   4.7640   18.674   5.3136 -7.878630 7.136523 
1 1 1   -9   28    9 o   12.385   3.4848   1.5659   1.3911   0.0831   1.9218   3.1980   2.0162   9.9086   4.4942   14.860   5.3271 -4.951822 6.969634 
1 1 1   -9   29    1 o   18.294   4.9172   5.2933   2.1608   4.7825   2.3736   7.7639   5.2203   17.986   5.8051   18.602   7.9382 -0.6157417 9.834325 
1 1 1   -9   29    2 o   16.605   4.0225   3.8401   1.6339   2.9749   2.2678   4.7740   2.3561   14.906   5.6051   18.303   5.7710 -3.397820 8.044996 
1 1 1   -9   29    3 o   12.526   3.7602   1.2342   1.6767   2.3669   2.4157   0.1811   2.3292   13.979   5.6274   11.073   4.9889 2.905924 7.520485 
1 1 1   -9   29    4 o   26.806   3.3104   8.8609   1.7361   9.4953   2.4929   8.2634   2.4191   28.072   4.4402   25.540   4.9113 2.532402 6.620832 
1 1 1   -9   29    5 o   26.738   5.0363   10.206   2.5648   8.0702   3.0480   15.385   4.7468   23.326   6.3600   30.151   7.8107 -6.824610 10.07258 
1 1 1   -9   29    6 o   14.715   3.8505   2.9158   1.5687   1.7762   2.2729   3.9524   2.1677   12.798   5.3381   16.632   5.5507 -3.834391 7.700972 
1 1 1   -9   29    7 o   14.859   3.9589   2.5138   1.7861  -0.1248   2.3000   6.5230   2.8351   10.217   4.7325   19.501   6.3478 -9.283525 7.917823 
1 1 1   -8    0    4 o  133.059   5.1458   0.0000   0.0000  ?   ?   178.331   13.649  ?   ?   133.059   5.1458 0.000000 0.000000 
1 1 1   -8    0    6 o   53.170   1.9676   0.0000   0.0000  ?   ?    28.398   2.0861  ?   ?    53.170   1.9676 0.000000 0.000000 
1 1 1   -8    0   10 o  162.693   4.4230   0.0000   0.0000  ?   ?   265.946   14.368  ?   ?   162.693   4.4230 0.000000 0.000000 
1 1 1   -8    0   11 o  111.338   3.0730   0.0000   0.0000  ?   ?   124.424   6.8313  ?   ?   111.338   3.0730 0.000000 0.000000 
1 1 1   -8    0   12 o   31.901   1.9852   0.0000   0.0000  ?   ?    10.302   1.2565  ?   ?    31.901   1.9852 0.000000 0.000000 
1 1 1   -8    0   14 o   21.574   2.4947   0.0000   0.0000  ?   ?    4.8465   1.0519  ?   ?    21.574   2.4947 0.000000 0.000000 
1 1 1   -8    0   15 o  113.624   3.1224   0.0000   0.0000  ?   ?   129.907   7.0838  ?   ?   113.624   3.1224 0.000000 0.000000 
1 1 1   -8    0   16 o   38.579   1.4225   0.0000   0.0000  ?   ?    14.967   1.0943  ?   ?    38.579   1.4225 0.000000 0.000000 
1 1 1   -8    1    1 o   82.052   3.3282   67.489   5.4616   67.489   5.4616  ?   ?    82.052   3.3282  ?   ?       ?      ? 
1 1 1   -8    1    2 o   87.140   2.0243   75.153   3.0114   77.824   6.2043   74.329   3.4443   88.103   3.5211   86.178   1.9984 1.924530 4.048626 
1 1 1   -8    1    3 o  188.346   4.1798  354.620   13.503  362.664   27.515  352.069   15.497  189.393   7.2641  187.299   4.1369 2.093491 8.359510 
1 1 1   -8    1    4 o  305.513   7.2620  945.707   41.256  977.213   73.802  931.386   49.756  307.983   11.981  303.043   8.2093 4.939636 14.52406 
1 1 1   -8    1    6 o  152.384   3.5786  233.344   10.268  234.092   17.839  232.973   12.556  152.421   5.8520  152.347   4.1208 0.7409668E-01 7.157255 
1 1 1   -8    1    7 o  131.758   3.0762  176.520   7.8190  165.210   12.653  183.508   9.9452  128.229   4.9338  135.286   3.6756 -7.057098 6.152402 
1 1 1   -8    1    8 o  126.960   2.8409  159.169   6.1291  166.696   12.743  156.903   6.9909  128.766   4.9480  125.154   2.7929 3.612022 5.681839 
1 1 1   -8    1    9 o  203.346   4.5073  413.398   15.655  424.552   32.120  409.922   17.929  204.665   7.8470  202.028   4.4373 2.636703 9.014695 
1 1 1   -8    1   10 f   66.322   1.7104   42.634   2.0647   47.468   3.9113   40.767   2.4310   68.825   2.8415   63.819   1.9046 5.006378 3.420755 
1 1 1   -8    1   11 o   75.330   1.7432   57.585   2.3282   55.266   4.4436   58.462   2.7334   74.238   2.9928   76.423   1.7883 -2.184288 3.486382 
1 1 1   -8    1   12 o   44.341   2.3242   19.702   2.0612   19.702   2.0612  ?   ?    44.341   2.3242  ?   ?       ?      ? 
1 1 1   -8    1   13 o   48.539   1.2374   23.567   1.2006   22.793   1.6666   24.402   1.7310   47.712   1.7465   49.366   1.7532 -1.654205 2.474710 
1 1 1   -8    1   14 o  119.635   2.3078  143.778   5.5164  139.852   7.5979  148.154   8.0220  117.919   3.2217  121.350   3.3053 -3.431061 4.615632 
1 1 1   -8    1   15 o   46.517   1.7227   21.691   1.6027   21.691   1.6027  ?   ?    46.517   1.7227  ?   ?       ?      ? 
1 1 1   -8    1   16 o   27.842   1.3383   0.0000   0.0000  ?   ?    7.7727   0.7452  ?   ?    27.842   1.3383      ?      ? 
1 1 1   -8    1   17 o   31.321   1.9606   9.9021   1.2282   9.9021   1.2282  ?   ?    31.321   1.9606  ?   ?       ?      ? 
1 1 1   -8    2    1 o  213.147   4.7474  452.526   17.166  470.968   35.678  446.970   19.582  215.383   8.2826  210.912   4.6421 4.470245 9.494764 
1 1 1   -8    2    2 o  122.690   2.7370  151.645   5.8648  149.707   11.539  152.320   6.8101  122.063   4.7267  123.317   2.7612 -1.254082 5.474079 
1 1 1   -8    2    3 o  187.922   4.4414  348.906   15.302  374.114   28.366  338.559   18.173  192.319   7.3748  183.525   4.9512 8.793457 8.882726 
1 1 1   -8    2    4 f  216.985   5.1593  460.277   20.172  513.052   38.835  440.778   23.606  224.730   8.6403  209.240   5.6408 15.48929 10.31863 
1 1 1   -8    2    6 o  161.817   4.3832   0.0000   0.0000  ?   ?   262.952   14.186  ?   ?   161.817   4.3832      ?      ? 
1 1 1   -8    2    7 o  151.018   3.3332  229.840   8.7701  227.439   17.326  230.667   10.169  150.325   5.7627  151.711   3.3515 -1.385941 6.666412 
1 1 1   -8    2    8 f   54.857   1.4897   29.392   1.3843   31.501   2.9084   28.774   1.5740   56.085   2.5929   53.629   1.4675 2.456135 2.979356 
1 1 1   -8    2    9 o  170.421   3.7457  294.524   11.184  287.656   21.825  296.970   13.024  168.796   6.4648  172.045   3.7851 -3.248871 7.491390 
1 1 1   -8    2   10 o  111.046   2.4661  124.775   4.8066  121.455   9.3513  125.967   5.6034  109.948   4.2526  112.144   2.4983 -2.196205 4.932174 
1 1 1   -8    2   11 o  107.598   2.3962  117.394   4.5314  113.658   8.7850  118.748   5.2893  106.325   4.1312  108.870   2.4292 -2.545715 4.792480 
1 1 1   -8    2   12 o   37.117   1.3542   14.089   0.8992   13.136   1.6787   14.473   1.0649   36.206   2.3183   38.029   1.4001 -1.823742 2.708314 
1 1 1   -8    2   13 f  104.023   2.4556  110.146   4.9242  103.322   7.9867  114.331   6.2544  101.314   3.9415  106.731   2.9300 -5.417412 4.911261 
1 1 1   -8    2   14 o   63.997   1.5484   41.740   1.7653   39.577   3.3327   42.584   2.0812   62.784   2.6541   65.209   1.5958 -2.424393 3.096870 
1 1 1   -8    2   15 o   36.344   1.3677   13.284   0.9780   13.444   1.2778   13.058   1.5197   36.618   1.7448   36.069   2.1066 0.5495338 2.735332 
1 1 1   -8    2   16 o   25.200   1.1128   6.6224   0.5327   5.4664   0.8570   7.3502   0.6800   23.320   1.8375   27.079   1.2557 -3.758268 2.225527 
1 1 1   -8    2   17 o   28.336   1.2570   8.0599   0.7123   8.0599   0.7123  ?   ?    28.336   1.2570  ?   ?       ?      ? 
1 1 1   -8    3    1 o  122.289   2.7680  146.807   5.7086  156.144   12.043  144.102   6.4832  124.633   4.8316  119.945   2.7026 4.688545 5.536056 
1 1 1   -8    3    2 f  263.456   5.8796  697.360   26.379  718.521   54.338  690.835   30.173  265.023   10.252  261.888   5.7606 3.134644 11.75919 
1 1 1   -8    3    3 o  111.805   2.6841  122.106   5.4622  133.307   10.301  117.726   6.4425  115.211   4.4706  108.398   2.9717 6.812622 5.368170 
1 1 1   -8    3    4 o   85.460   1.9828   73.731   2.9650   71.976   5.8020   74.351   3.4494   84.731   3.4238   86.190   2.0010 -1.458763 3.965667 
1 1 1   -8    3    5 o   23.866   2.5805   5.8945   1.1721   4.4714   1.6629   7.2997   1.6524   20.742   4.1552   26.990   3.0612 -6.247746 5.161087 
1 1 1   -8    3    6 o  187.139   5.0720   0.0000   0.0000  ?   ?   352.114   18.983  ?   ?   187.139   5.0720      ?      ? 
1 1 1   -8    3    7 o   29.470   1.7031   9.0354   0.9532   7.4606   1.5354   10.023   1.2159   27.293   2.8129   31.647   1.9210 -4.354706 3.406292 
1 1 1   -8    3    8 o  151.219   3.3077  234.193   8.9287  219.703   16.747  239.947   10.554  147.725   5.6683  154.713   3.4108 -6.988113 6.615352 
1 1 1   -8    3    9 o  116.584   2.7487  137.265   6.0925  133.678   10.301  139.194   7.5556  115.337   4.4657  117.832   3.2061 -2.494850 5.497445 
1 1 1   -8    3   10 o   89.540   2.1891   78.131   3.5609   85.746   6.7458   75.190   4.1927   92.436   3.6489   86.645   2.4195 5.791054 4.378171 
1 1 1   -8    3   11 o  181.247   3.9849  335.862   12.730  323.365   24.505  340.481   14.898  178.462   6.8655  184.032   4.0477 -5.570114 7.969894 
1 1 1   -8    3   12 o  130.008   2.8848  170.867   6.5518  168.583   12.876  171.665   7.6108  129.211   4.9825  130.804   2.9093 -1.592514 5.769645 
1 1 1   -8    3   13 o  100.035   2.2416  101.048   3.9230   99.392   7.6896  101.630   4.5613   99.372   3.8691  100.699   2.2648 -1.327469 4.483230 
1 1 1   -8    3   14 o   39.775   1.3859   16.195   0.9754   15.125   1.8539   16.604   1.1469   38.826   2.3874   40.724   1.4082 -1.897839 2.771753 
1 1 1   -8    3   15 o   59.695   1.5352   36.730   1.7815   30.529   2.7101   41.448   2.3640   55.106   2.4590   64.284   1.8387 -9.178272 3.070386 
1 1 1   -8    3   16 o   52.196   1.2562   28.458   1.1825   24.799   2.1358   30.076   1.4200   49.621   2.1521   54.770   1.2963 -5.149158 2.512322 
1 1 1   -8    3   17 o   17.250   1.8392   2.9998   0.6345   2.9998   0.6345  ?   ?    17.250   1.8392  ?   ?       ?      ? 
1 1 1   -8    3   18 o   27.137   2.1198   7.4854   1.1505   7.4854   1.1505  ?   ?    27.137   2.1198  ?   ?       ?      ? 
1 1 1   -8    4    1 o  294.837   6.5359  892.652   33.735  869.837   65.725  900.813   39.308  290.936   11.295  298.738   6.5790 -7.801666 13.07174 
1 1 1   -8    4    2 o  241.667   5.3226  598.212   22.650  576.797   43.662  606.097   26.494  237.941   9.1750  245.394   5.3982 -7.452362 10.64521 
1 1 1   -8    4    3 o  187.352   4.1433  354.267   13.508  352.453   26.754  354.888   15.649  186.679   7.1658  188.025   4.1615 -1.345245 8.286584 
1 1 1   -8    4    4 o   79.632   1.8866   63.154   2.6127   64.240   5.2141   62.790   3.0190   80.055   3.2565   79.208   1.9058 0.8470459 3.773191 
1 1 1   -8    4    5 o  173.135   4.6988  301.277   16.212  318.724   24.198  287.068   21.837  177.619   6.8118  168.650   6.4741 8.968292 9.397621 
1 1 1   -8    4    6 o   58.069   1.6347   33.073   1.7922   35.802   3.1532   31.771   2.1782   59.793   2.6367   56.345   1.9330 3.448544 3.269364 
1 1 1   -8    4    7 o  158.101   4.2779   0.0000   0.0000  ?   ?   250.911   13.527  ?   ?   158.101   4.2779      ?      ? 
1 1 1   -8    4    8 o  212.346   4.6474  461.482   17.474  440.334   33.327  469.500   20.520  208.503   7.9919  216.189   4.7459 -7.686127 9.294847 
1 1 1   -8    4    9 o  171.430   3.7793  297.935   11.324  292.205   22.199  299.951   13.166  169.997   6.5293  172.864   3.8081 -2.867325 7.558681 
1 1 1   -8    4   10 o   60.771   1.5543   37.589   1.6439   35.740   3.2213   38.240   1.9116   59.724   2.6968   61.818   1.5461 -2.094662 3.108574 
1 1 1   -8    4   11 o  123.720   2.7413  155.109   5.9552  151.193   11.579  156.517   6.9439  122.498   4.7263  124.943   2.7788 -2.445511 5.482686 
1 1 1   -8    4   12 o  105.223   2.3414  112.742   4.3614  107.840   8.3332  114.592   5.1184  103.518   4.0250  106.927   2.3934 -3.409859 4.682856 
1 1 1   -8    4   13 o  107.609   2.3680  119.950   4.6452  107.469   8.3054  125.631   5.6036  103.292   4.0204  111.927   2.5032 -8.635651 4.735962 
1 1 1   -8    4   14 o  156.883   3.4484  255.248   9.7079  236.753   17.966  262.875   11.537  152.259   5.8998  161.507   3.5717 -9.247421 6.896769 
1 1 1   -8    4   15 o   91.649   2.0625   0.0000   0.0000  ?   ?    84.337   3.7805  ?   ?    91.649   2.0625      ?      ? 
1 1 1   -8    4   16 o   91.211   2.1539   85.834   3.8307   77.051   5.9413   92.083   5.0115   86.981   3.4153   95.442   2.6254 -8.461006 4.307788 
1 1 1   -8    4   17 o   15.179   2.4783   2.1435   0.6461   1.8508   0.7328   3.1656   1.3693   13.228   2.8512   17.131   4.0545 -3.903309 4.956574 
1 1 1   -8    5    1 o  180.806   3.9732  332.643   12.653  321.199   24.418  336.845   14.795  178.380   6.8444  183.232   4.0371 -4.852509 7.946305 
1 1 1   -8    5    2 o   95.188   2.2697   90.848   4.2627   72.100   5.8763  111.672   6.1929   84.801   3.4648  105.576   2.9329 -20.77518 4.539449 
1 1 1   -8    5    3 o  116.051   2.5914  136.199   5.2666  132.750   10.286  137.425   6.1313  114.962   4.4736  117.139   2.6171 -2.177284 5.182845 
1 1 1   -8    5    4 o  139.620   3.1110  194.598   7.4701  198.073   15.153  193.482   8.5858  140.289   5.4007  138.952   3.0895 1.337021 6.221980 
1 1 1   -8    5    5 o  192.917   4.5219  376.102   16.521  372.876   28.277  377.775   20.356  192.023   7.3628  193.811   5.2516 -1.787369 9.043797 
1 1 1   -8    5    6 o  169.694   3.9558  292.640   12.882  279.022   21.212  300.596   16.214  166.381   6.3746  173.007   4.6859 -6.625443 7.911545 
1 1 1   -8    5    7 f  249.877   5.8514  640.423   28.130  608.051   45.952  659.825   35.574  244.234   9.4073  255.520   6.9611 -11.28572 11.70276 
1 1 1   -8    5    8 o  119.736   3.2716   0.0000   0.0000  ?   ?   143.679   7.8346  ?   ?   119.736   3.2716      ?      ? 
1 1 1   -8    5    9 o   54.355   1.7918   0.0000   0.0000  ?   ?    29.569   1.9478  ?   ?    54.355   1.7918      ?      ? 
1 1 1   -8    5   10 o   70.806   1.8444   48.551   2.3465   54.059   4.5426   46.547   2.7404   73.425   3.0933   68.186   2.0095 5.239174 3.688749 
1 1 1   -8    5   11 o   68.203   1.6599   46.968   1.9560   45.890   3.9020   47.329   2.2605   67.643   2.8843   68.763   1.6437 -1.120438 3.319752 
1 1 1   -8    5   12 f  181.917   3.9937  341.005   12.940  321.509   24.356  348.672   15.274  177.708   6.8528  186.126   4.1031 -8.417770 7.987311 
1 1 1   -8    5   13 o   51.915   1.5507   27.586   1.5573   24.501   2.4622   29.643   2.0106   49.428   2.4907   54.402   1.8479 -4.973969 3.101343 
1 1 1   -8    5   14 o   42.981   1.3841   18.552   1.0439   18.449   2.0432   18.588   1.2143   42.876   2.3827   43.087   1.4091 -0.2117805 2.768232 
1 1 1   -8    5   15 f   86.277   2.3673   0.0000   0.0000  ?   ?    74.875   4.0849  ?   ?    86.277   2.3673      ?      ? 
1 1 1   -8    5   16 o   39.695   1.5904   15.155   1.1997   13.702   1.4547   18.245   2.1215   36.897   1.9713   42.494   2.4963 -5.596687 3.180776 
1 1 1   -8    5   17 o   9.9565   2.6713   0.7952   0.6645   0.9320   0.7510   0.3018   1.4259   9.7808   3.2671   10.132   4.2272 -0.3513212 5.342573 
1 1 1   -8    5   18 o   31.912   2.3815   0.0000   0.0000  ?   ?    10.416   1.5200  ?   ?    31.912   2.3815      ?      ? 
1 1 1   -8    6    1 o  106.907   2.1092  113.350   4.4770  105.605   5.9158  123.733   6.8492  102.681   2.8807  111.132   3.0815 -8.451187 4.218308 
1 1 1   -8    6    2 o  250.837   4.7897  634.846   24.025  628.518   33.641  641.434   34.323  249.573   6.7397  252.102   6.8074 -2.528488 9.579395 
1 1 1   -8    6    3 o  116.954   2.2794  136.613   5.3177  131.070   7.2132  143.212   7.8706  114.369   3.1535  119.538   3.2921 -5.169426 4.558737 
1 1 1   -8    6    4 o  100.431   2.4026  102.830   4.7010   92.523   7.3245  110.050   6.1303   96.048   3.8129  104.814   2.9244 -8.766472 4.805233 
1 1 1   -8    6    5 o  201.446   4.6774  414.700   18.182  387.419   29.372  431.648   23.151  195.759   7.5021  207.132   5.5884 -11.37288 9.354754 
1 1 1   -8    6    6 o   89.834   3.5875   80.919   6.4456   80.919   6.4456  ?   ?    89.834   3.5875  ?   ?       ?      ? 
1 1 1   -8    6    7 o  155.056   3.4540  239.549   9.2155  245.696   18.712  237.581   10.589  156.165   5.9911  153.947   3.4390 2.217789 6.907951 
1 1 1   -8    6    8 o  116.734   2.5924  138.786   5.3592  132.162   10.224  141.295   6.2930  114.697   4.4569  118.771   2.6492 -4.073776 5.184844 
1 1 1   -8    6    9 o  120.063   3.2676   0.0000   0.0000  ?   ?   144.551   7.8463  ?   ?   120.063   3.2676      ?      ? 
1 1 1   -8    6   11 o  171.534   3.7046  308.368   11.780  265.469   20.176  330.556   14.510  161.786   6.2353  181.282   4.0020 -19.49612 7.409100 
1 1 1   -8    6   12 o  286.166   6.4201  854.296   32.293  823.421   62.198  865.691   37.786  280.435   11.089  291.897   6.4724 -11.46277 12.84014 
1 1 1   -8    6   13 o  213.483   4.6774  479.092   18.179  429.503   32.491  501.691   21.934  204.242   7.9541  222.724   4.9240 -18.48196 9.354886 
1 1 1   -8    6   14 o   29.433   2.1145   8.4511   1.2219   7.4049   1.5565   10.131   1.9724   27.138   2.8677   31.728   3.1082 -4.589947 4.229020 
1 1 1   -8    6   15 o   69.402   1.9433   0.0000   0.0000  ?   ?    48.380   2.6974  ?   ?    69.402   1.9433      ?      ? 
1 1 1   -8    6   16 o   51.819   1.7158   26.511   1.7298   24.601   2.1732   29.815   2.8574   49.380   2.2005   54.258   2.6331 -4.878361 3.431571 
1 1 1   -8    6   17 o   58.029   1.7807   32.200   1.9536   28.447   2.3499   40.599   3.5152   52.990   2.2173   63.068   2.7868 -10.07846 3.561309 
1 1 1   -8    6   18 o   8.2823   2.4504  -0.0657   0.5465  -0.2967   0.6034   0.9893   1.2894   5.5964   2.5293   10.968   4.1976 -5.371834 4.900733 
1 1 1   -8    6   19 o   13.021   3.6232   0.0000   0.0000  ?   ?    1.9000   0.9775  ?   ?    13.021   3.6232      ?      ? 
1 1 1   -8    7    1 f  139.991   2.6997  196.407   7.5531  201.000   10.938  192.221   10.443  141.549   3.8637  138.433   3.7717 3.115509 5.399426 
1 1 1   -8    7    2 o  116.804   2.2860  136.681   5.3392  138.453   7.6406  134.989   7.4640  117.543   3.2501  116.066   3.2154 1.476990 4.571906 
1 1 1   -8    7    3 o  123.138   2.3923  151.896   5.8898  149.255   8.2020  154.707   8.4629  122.035   3.3605  124.241   3.4058 -2.205139 4.784637 
1 1 1   -8    7    4 o  119.855   2.3340  143.908   5.5930  145.879   8.0359  142.056   7.7893  120.649   3.3303  119.062   3.2711 1.586845 4.668092 
1 1 1   -8    7    5 o   51.658   1.3758   26.696   1.4209   27.059   2.0433   26.356   1.9773   51.998   1.9648   51.319   1.9265 0.6788292 2.751669 
1 1 1   -8    7    7 o  130.517   3.1018  168.502   7.4876  177.588   13.618  164.565   8.9642  132.910   5.1232  128.124   3.4982 4.785599 6.203599 
1 1 1   -8    7    8 o   40.824   1.5080   16.345   1.0660   17.369   2.1642   16.017   1.2248   41.639   2.5988   40.009   1.5307 1.630463 3.016087 
1 1 1   -8    7    9 o   90.873   2.0662   83.950   3.3173   80.238   6.3590   85.338   3.8882   89.424   3.5556   92.323   2.1058 -2.899849 4.132342 
1 1 1   -8    7   10 f  116.952   2.5905  139.769   5.3933  132.038   10.181  142.785   6.3589  114.547   4.4439  119.357   2.6638 -4.810478 5.181100 
1 1 1   -8    7   11 o   91.781   2.5657   0.0000   0.0000  ?   ?    84.450   4.7096  ?   ?    91.781   2.5657      ?      ? 
1 1 1   -8    7   12 f  152.212   4.1183   0.0000   0.0000  ?   ?   233.264   12.537  ?   ?   152.212   4.1183      ?      ? 
1 1 1   -8    7   13 o  103.771   2.2785  112.878   4.4387   93.358   7.3276  124.192   5.5786   96.275   3.8055  111.268   2.5069 -14.99217 4.557004 
1 1 1   -8    7   14 o   32.125   2.1427   10.374   1.3433   10.323   1.7189   10.453   2.1528   32.047   2.6819   32.203   3.3425 -0.1556625 4.285438 
1 1 1   -8    7   15 o   45.372   1.5974   0.0000   0.0000  ?   ?    20.656   1.4496  ?   ?    45.372   1.5974      ?      ? 
1 1 1   -8    7   16 f   21.694   1.5032   5.1986   0.5238   3.9949   1.0806   5.5684   0.5989   19.831   2.7244   23.557   1.2712 -3.725908 3.006417 
1 1 1   -8    7   17 o   12.976   2.7457   1.8761   0.7446   2.1308   0.8602   1.1152   1.4869   14.123   3.1284   11.828   4.5131 2.294936 5.491346 
1 1 1   -8    7   18 o   8.1367   2.4594  -0.0202   0.5809  -0.1906   0.6495   0.6610   1.2990   6.0529   2.6847   10.220   4.1216 -4.167600 4.918863 
1 1 1   -8    7   19 o   17.123   1.9138   3.0860   0.5745   3.0433   0.6792   3.1934   1.0772   17.220   1.9722   17.026   3.2804 0.1938629 3.827604 
1 1 1   -8    7   20 o   13.744   3.6535   0.0000   0.0000  ?   ?    2.2490   1.0218  ?   ?    13.744   3.6535      ?      ? 
1 1 1   -8    8    1 o  182.388   3.4880  334.341   12.723  335.910   18.087  332.804   17.901  182.809   4.9469  181.967   4.9187 0.8417206 6.976043 
1 1 1   -8    8    2 o   77.697   1.6464   60.361   2.5565   58.482   3.5312   62.431   3.7059   76.429   2.3101   78.966   2.3465 -2.536789 3.292857 
1 1 1   -8    8    3 o   79.875   1.6778   63.623   2.6734   60.516   3.6248   67.328   3.9587   77.747   2.3312   82.002   2.4137 -4.255600 3.355666 
1 1 1   -8    8    4 o  224.682   4.2922  508.868   19.287  509.994   27.347  507.755   27.207  224.927   6.0790  224.438   6.0612 0.4890594 8.584406 
1 1 1   -8    8    5 o  159.890   4.3594   0.0000   0.0000  ?   ?   256.693   13.941  ?   ?   159.890   4.3594      ?      ? 
1 1 1   -8    8    6 o  248.763   5.8776  621.832   27.236  612.281   32.882  642.708   48.613  246.349   6.6738  251.177   9.6770 -4.828140 11.75518 
1 1 1   -8    8    7 o   95.834   2.7023   92.153   5.1777   91.687   7.2223   92.646   7.4266   95.589   3.7778   96.080   3.8648 -0.4910507 5.404501 
1 1 1   -8    8    8 o  205.963   3.9441  427.409   16.240  434.461   23.380  420.834   22.574  207.588   5.6314  204.338   5.5236 3.249908 7.888126 
1 1 1   -8    8    9 o  273.396   6.1457  755.265   28.591  779.790   58.917  747.710   32.699  274.754   10.722  272.037   6.0100 2.716766 12.29140 
1 1 1   -8    8   10 o   36.035   1.5869   14.492   0.9746   10.026   1.7898   16.374   1.1620   31.620   2.8302   40.450   1.4363 -8.830439 3.173795 
1 1 1   -8    8   11 o  208.549   4.6239  445.591   16.875  435.073   32.924  449.338   19.652  206.018   7.9907  211.080   4.6551 -5.062042 9.247785 
1 1 1   -8    8   12 o  137.532   3.0351  193.972   7.4288  183.344   14.021  198.120   8.7595  134.607   5.2080  140.457   3.1182 -5.849075 6.070141 
1 1 1   -8    8   13 o   33.372   1.5617   11.600   0.9631   9.9826   1.6611   12.419   1.1821   31.533   2.6339   35.212   1.6786 -3.679119 3.123306 
1 1 1   -8    8   14 f   64.524   1.8751   0.0000   0.0000  ?   ?    41.750   2.4197  ?   ?    64.524   1.8751      ?      ? 
1 1 1   -8    8   15 o   60.956   2.8428   0.0000   0.0000  ?   ?    37.597   3.4657  ?   ?    60.956   2.8428      ?      ? 
1 1 1   -8    8   16 o   74.374   1.8096   56.915   2.6539   47.716   3.8402   65.326   3.6718   68.429   2.8059   80.319   2.2858 -11.89024 3.619134 
1 1 1   -8    8   17 o   16.494   2.9860   2.8564   0.8816   2.7587   1.0091   3.1718   1.8121   16.064   3.2544   16.924   5.0074 -0.8597260 5.972020 
1 1 1   -8    8   18 o   16.954   2.3603   2.4734   0.6463   2.0086   0.7154   4.5364   1.5073   13.686   2.7102   20.222   3.8650 -6.536002 4.720539 
1 1 1   -8    8   19 o   8.6692   2.2766   0.7009   0.5445   1.0078   0.6269  -0.2419   1.0988   9.6163   2.9660   7.7222   3.4547 1.894109 4.553248 
1 1 1   -8    8   20 o   10.849   3.6202   0.0000   0.0000  ?   ?    1.3411   0.9221  ?   ?    10.849   3.6202      ?      ? 
1 1 1   -8    9    1 o   84.117   1.7528   70.808   2.9477   72.126   4.2425   69.577   4.0986   84.873   2.4993   83.361   2.4583 1.511772 3.505692 
1 1 1   -8    9    2 o   73.138   1.6006   53.541   2.3411   52.956   3.2898   54.141   3.3324   72.733   2.2615   73.543   2.2656 -0.8095551 3.201167 
1 1 1   -8    9    3 o  129.899   2.5295  168.341   6.5484  159.771   8.8216  178.861   9.7731  126.243   3.4939  133.556   3.6588 -7.313057 5.059082 
1 1 1   -8    9    4 o  211.497   5.0049  444.591   19.516  433.488   23.304  470.659   35.709  207.542   5.6144  215.452   8.2871 -7.910553 10.00984 
1 1 1   -8    9    5 o  235.568   4.5003  559.385   21.201  554.984   29.771  563.914   30.199  234.634   6.3440  236.502   6.3845 -1.868073 9.000510 
1 1 1   -8    9    6 o  177.540   3.3967  316.866   12.060  314.391   16.915  319.426   17.199  176.838   4.7826  178.240   4.8247 -1.402023 6.793415 
1 1 1   -8    9    8 o   71.457   2.1966   50.612   3.1140   46.880   4.1001   55.699   4.7870   68.386   2.9978   74.528   3.2116 -6.141991 4.393256 
1 1 1   -8    9   10 o   75.454   1.7993   57.118   2.3551   56.968   4.6942   57.169   2.7225   75.342   3.1153   75.565   1.8014 -0.2225494 3.598609 
1 1 1   -8    9   11 o  170.617   3.7546  298.759   11.363  284.252   21.587  304.319   13.364  167.275   6.4524  173.959   3.8413 -6.683472 7.509247 
1 1 1   -8    9   12 o   64.989   1.6408   42.454   1.8430   42.115   3.6885   42.567   2.1276   64.775   2.8472   65.203   1.6315 -0.4287720 3.281534 
1 1 1   -8    9   13 o   50.172   1.5747   25.249   1.5027   25.250   2.5560   25.248   1.8577   50.149   2.5484   50.194   1.8506 -0.4556274E-01 3.149425 
1 1 1   -8    9   14 o   21.173   2.1496   4.7322   0.7104   4.3507   1.5302   4.8369   0.8020   20.388   3.8921   21.958   1.8262 -1.570787 4.299279 
1 1 1   -8    9   15 o   76.401   1.7730   60.956   2.4605   53.935   4.4064   64.137   2.9660   72.928   3.0211   79.873   1.8567 -6.945084 3.546024 
1 1 1   -8    9   16 o   15.863   1.5801   0.0000   0.0000  ?   ?    2.5316   0.5013  ?   ?    15.863   1.5801      ?      ? 
1 1 1   -8    9   18 o   30.010   1.8744   9.4298   0.9976   9.5308   1.1728   9.1656   1.8972   30.567   1.9184   29.453   3.2207 1.113579 3.748733 
1 1 1   -8    9   19 o   8.3351   2.4352   0.3756   0.5806   0.3314   0.6659   0.5155   1.1858   7.3306   2.9531   9.3396   3.8730 -2.008980 4.870433 
1 1 1   -8    9   20 o   10.589   2.3600   1.3073   0.5706   1.5494   0.7009   0.8318   0.9825   11.692   2.9862   9.4854   3.6551 2.206594 4.719907 
1 1 1   -8   10    1 o  109.321   2.1664  119.675   4.7327  122.697   6.8650  116.939   6.5333  110.631   3.1027  108.011   3.0244 2.620323 4.332817 
1 1 1   -8   10    2 o   83.515   1.7522   69.845   2.9267   68.923   4.1271   70.778   4.1508   82.960   2.4874   84.070   2.4687 -1.109985 3.504483 
1 1 1   -8   10    3 o   24.383   2.1173   5.9015   1.0263   6.4561   1.5597   5.4781   1.3629   25.383   3.0724   23.384   2.9142 1.999071 4.234684 
1 1 1   -8   10    4 o  155.533   2.9939  242.297   9.2965  233.557   12.698  252.393   13.648  152.528   4.1626  158.537   4.3042 -6.009735 5.987783 
1 1 1   -8   10    5 o  100.698   2.0059  101.345   4.0336   97.091   5.5192  106.222   5.9094   98.438   2.8034  102.958   2.8698 -4.520004 4.011860 
1 1 1   -8   10    6 o  115.963   2.7238  136.861   6.2275  114.957   9.0419  156.628   8.5895  106.967   4.2264  124.957   3.4370 -17.99000 5.447525 
1 1 1   -8   10    7 o  135.479   2.6162  183.631   7.0718  192.191   10.449  176.396   9.6065  138.373   3.7755  132.585   3.6228 5.788284 5.232492 
1 1 1   -8   10    8 o   45.157   1.7622   19.956   1.4605   19.279   1.7338   21.611   2.7104   43.883   1.9755   46.430   2.9188 -2.547112 3.524466 
1 1 1   -8   10    9 o   80.117   2.0165   64.018   3.0344   65.385   5.3224   63.360   3.6935   80.709   3.2973   79.525   2.3222 1.184303 4.032959 
1 1 1   -8   10   10 o  111.520   2.1794  124.795   4.8602  122.942   6.7958  126.734   6.9536  110.674   3.0702  112.365   3.0942 -1.690773 4.358896 
1 1 1   -8   10   12 o   71.865   1.7481   51.784   2.1695   51.831   4.3569   51.768   2.5016   71.833   3.0327   71.897   1.7397 -0.6349945E-01 3.496238 
1 1 1   -8   10   13 o   72.922   1.7369   54.458   2.2559   51.027   4.2455   55.808   2.6630   71.220   2.9806   74.625   1.7842 -3.404602 3.473797 
1 1 1   -8   10   14 o   59.918   1.5140   37.982   1.6727   30.783   2.8397   41.807   2.0698   55.273   2.5688   64.563   1.6029 -9.290070 3.027936 
1 1 1   -8   10   15 o   23.742   2.2834   8.7610   0.7463   1.6660   1.3482   11.896   0.8962   13.044   4.3775   34.441   1.3011 -21.39616 4.566733 
1 1 1   -8   10   16 o   20.611   1.6741   4.6898   0.5943   3.5060   1.0985   5.1796   0.7066   18.530   2.9642   22.693   1.5569 -4.163269 3.348227 
1 1 1   -8   10   17 f   10.130   2.7554   0.6360   0.8835   1.4547   1.0441  -1.4287   1.6580   11.844   3.8521   8.4148   3.9407 3.429690 5.510721 
1 1 1   -8   10   18 o   12.577   2.6763   1.7591   0.6974   1.8192   0.8315   1.6165   1.2808   12.832   3.2378   12.322   4.2623 0.5103683 5.352649 
1 1 1   -8   10   20 o   7.5583   2.3030   0.1504   0.6010   0.2743   0.7167  -0.1433   1.1032   7.3099   3.0199   7.8067   3.4778 -0.4967909 4.605980 
1 1 1   -8   11    1 o   57.390   1.5507   32.884   1.7763   34.382   2.6150   31.602   2.4203   58.598   2.2313   56.182   2.1540 2.416603 3.101331 
1 1 1   -8   11    2 o   94.545   1.9459   89.560   3.6794   89.056   5.1789   90.074   5.2283   94.276   2.7467   94.813   2.7572 -0.5369949 3.891813 
1 1 1   -8   11    3 o  126.041   2.4554  159.236   6.1857  162.933   8.9425  155.843   8.5655  127.439   3.5085  124.644   3.4360 2.795273 4.910802 
1 1 1   -8   11    4 o  101.454   2.5611   96.267   4.5134  117.680   9.3977   89.847   5.1458  108.213   4.3422   94.696   2.7170 13.51682 5.122211 
1 1 1   -8   11    5 o   89.386   1.8383   79.897   3.2825   82.832   4.7880   77.295   4.5089   90.930   2.6328   87.843   2.5665 3.087662 3.676695 
1 1 1   -8   11    6 o   87.608   2.2008   77.867   3.6918   73.678   6.0991   80.289   4.6380   85.692   3.5587   89.525   2.5903 -3.832497 4.401625 
1 1 1   -8   11    7 o   39.586   1.4415   15.690   1.1412   15.533   1.6164   15.845   1.6114   39.388   2.0518   39.783   2.0253 -0.3941154 2.883007 
1 1 1   -8   11    8 o   50.769   1.3745   25.804   1.3951   24.821   1.9606   26.813   1.9857   49.789   1.9689   51.750   1.9186 -1.961304 2.749094 
1 1 1   -8   11    9 o   38.134   1.9179   13.261   1.2670   12.103   1.4375   17.295   2.6819   34.761   2.0677   41.506   3.2308 -6.744823 3.835766 
1 1 1   -8   11   10 o   53.388   1.3908   28.491   1.4837   27.134   2.0477   29.991   2.1526   52.052   1.9670   54.723   1.9668 -2.671661 2.781619 
1 1 1   -8   11   11 o   91.088   1.8420   83.226   3.3556   83.216   4.7515   83.236   4.7397   91.082   2.6084   91.094   2.6016 -0.1191711E-01 3.683962 
1 1 1   -8   11   12 o   68.227   1.4833   46.610   2.0228   44.969   2.8005   48.400   2.9248   66.974   2.0907   69.480   2.1048 -2.506256 2.966686 
1 1 1   -8   11   13 o   38.256   1.5261   15.143   1.0137   13.764   1.9684   15.641   1.1827   36.998   2.6601   39.514   1.4965 -2.515953 3.052145 
1 1 1   -8   11   14 o   46.651   1.4173   23.111   1.1960   18.842   2.1051   25.146   1.4534   43.230   2.4348   50.073   1.4512 -6.842949 2.834509 
1 1 1   -8   11   15 o   32.433   1.6408   12.932   0.8573   5.8639   1.4448   16.773   1.0651   23.984   3.0119   40.881   1.3027 -16.89698 3.281579 
1 1 1   -8   11   16 o   19.448   2.7595   4.0431   0.9637   4.0784   1.1462   3.9577   1.7802   19.959   2.8713   18.937   4.7134 1.022478 5.519070 
1 1 1   -8   11   17 o   28.980   1.8892   8.3957   1.0457   7.7855   1.2805   9.6174   1.8118   27.563   2.3228   30.397   2.9802 -2.834663 3.778473 
1 1 1   -8   11   18 o   11.924   2.9704   1.3935   0.8274   1.1873   0.9905   1.8693   1.5048   10.750   3.7455   13.098   4.6114 -2.347440 5.940872 
1 1 1   -8   11   19 o   24.802   1.7417   6.6670   0.8280   7.1202   1.0580   5.9505   1.3303   26.147   2.0231   23.457   2.8356 2.690279 3.483371 
1 1 1   -8   11   20 o   7.4820   3.3782   0.0000   0.0000  ?   ?   -0.2157   1.0738  ?   ?    7.4820   3.3782      ?      ? 
1 1 1   -8   12    1 o   97.593   1.9983   95.311   3.8956   98.297   5.6798   92.659   5.3532   99.031   2.8677   96.155   2.7836 2.875801 3.996532 
1 1 1   -8   12    2 o  124.486   2.4392  155.426   6.0722  153.283   8.5006  157.658   8.6768  123.611   3.4385  125.360   3.4608 -1.748825 4.878501 
1 1 1   -8   12    3 o   53.219   1.5505   28.380   1.6483   26.750   2.3295   30.015   2.3326   51.686   2.2535   54.753   2.1302 -3.067303 3.100962 
1 1 1   -8   12    4 o   67.182   1.9086   45.978   2.4855   41.898   3.9423   48.670   3.2020   64.649   3.0490   69.715   2.2965 -5.066002 3.817101 
1 1 1   -8   12    5 o   97.910   1.9795   95.523   3.8628   89.713   5.2046  102.648   5.7638   94.618   2.7503  101.202   2.8477 -6.583885 3.958964 
1 1 1   -8   12    6 o   35.000   2.0415   11.256   1.2991   14.788   2.5414   10.006   1.5115   38.394   3.3097   31.606   2.3911 6.787634 4.083071 
1 1 1   -8   12    7 o  131.015   2.5442  172.321   6.6654  174.694   9.5426  170.059   9.3141  131.893   3.6175  130.138   3.5786 1.755615 5.088487 
1 1 1   -8   12    8 o   29.984   2.4286   0.0000   0.0000  ?   ?    9.0095   1.4564  ?   ?    29.984   2.4286      ?      ? 
1 1 1   -8   12    9 o  115.058   2.2522  132.788   5.1788  135.929   7.5005  129.927   7.1594  116.352   3.2232  113.765   3.1466 2.587128 4.504430 
1 1 1   -8   12   10 f   41.611   2.1744   17.488   1.7907   18.220   2.3969   16.564   2.6940   42.615   2.8123   40.608   3.3171 2.007927 4.348800 
1 1 1   -8   12   11 o   66.708   1.5088   44.195   2.0035   40.401   2.6803   48.999   3.0159   63.494   2.1107   69.922   2.1566 -6.427486 3.017632 
1 1 1   -8   12   12 o   55.881   1.3981   31.144   1.5580   28.176   2.1241   34.600   2.2921   53.013   2.0034   58.750   1.9507 -5.737465 2.796197 
1 1 1   -8   12   13 o  145.417   2.8276  214.375   8.2126  207.789   11.268  221.838   11.995  143.073   3.9377  147.762   4.0589 -4.688797 5.655155 
1 1 1   -8   12   14 o   55.268   1.4547   32.005   1.4648   27.553   2.5897   34.100   1.7763   52.245   2.4784   58.291   1.5236 -6.046497 2.909308 
1 1 1   -8   12   15 o   18.957   2.2449   5.2003   0.6868   1.2634   1.2566   6.8772   0.8201   11.769   4.2069   26.146   1.5684 -14.37626 4.489766 
1 1 1   -8   12   16 o   5.9595   2.0054  -0.7835   0.5045  -0.6105   1.1038  -0.8291   0.5672   7.4301   3.3802   4.4888   2.1588 2.941269 4.010796 
1 1 1   -8   12   17 o   12.229   2.3356   1.6116   0.5106   1.5590   1.1298   1.6251   0.5723   12.096   4.0072   12.362   2.4006 -0.2655878 4.671202 
1 1 1   -8   12   18 o   17.708   2.6416   3.8799   0.8880   4.7221   1.1081   2.3681   1.4847   21.198   2.6137   14.217   4.5914 6.980733 5.283232 
1 1 1   -8   12   19 o   9.4335   2.6654   0.7457   0.7386   0.7256   0.9215   0.7816   1.2350   9.0441   3.5285   9.8230   3.9960 -0.7788153 5.330892 
1 1 1   -8   13    1 o  142.670   3.4057  205.898   9.2213  202.250   15.679  207.827   11.402  141.533   5.5391  143.807   3.9642 -2.273590 6.811492 
1 1 1   -8   13    2 o   77.883   1.7442   60.717   2.7157   58.664   3.7798   62.907   3.9045   76.523   2.4697   79.242   2.4636 -2.719154 3.488409 
1 1 1   -8   13    3 o  244.254   4.6913  603.975   22.908  593.367   31.845  615.351   32.977  242.059   6.5779  246.449   6.6905 -4.389954 9.382559 
1 1 1   -8   13    4 o  166.700   3.2178  278.030   10.683  263.477   14.338  296.193   16.018  161.850   4.4295  171.550   4.6686 -9.699631 6.435516 
1 1 1   -8   13    5 f  133.201   2.5844  178.154   6.8848  178.442   9.7564  177.869   9.7169  133.307   3.6594  133.095   3.6504 0.2129211 5.168753 
1 1 1   -8   13    6 o   68.440   1.9532   48.067   2.5783   42.301   4.0939   51.857   3.3193   64.931   3.1525   71.948   2.3067 -7.017082 3.906320 
1 1 1   -8   13    7 o  143.999   2.7826  208.496   8.0131  206.701   11.246  210.347   11.420  143.372   3.9221  144.625   3.9482 -1.253479 5.565139 
1 1 1   -8   13    8 o  121.095   2.3676  147.277   5.7338  148.058   8.1599  146.516   8.0587  121.410   3.3605  120.780   3.3361 0.6298752 4.735231 
1 1 1   -8   13    9 o   46.039   1.4835   21.215   1.3604   18.703   1.8888   23.922   1.9610   43.207   2.1858   48.872   2.0063 -5.664745 2.966969 
1 1 1   -8   13   10 o   44.719   1.4866   20.051   1.3273   19.829   1.9288   20.250   1.8294   44.481   2.1681   44.957   2.0346 -0.4760590 2.973249 
1 1 1   -8   13   11 o   35.284   2.4518   12.276   1.6859   11.455   2.1259   13.668   2.7676   33.749   3.1495   36.820   3.7584 -3.070690 4.903545 
1 1 1   -8   13   12 o   58.097   1.4457   33.886   1.6779   33.137   2.4140   34.586   2.3340   57.471   2.1002   58.724   1.9872 -1.252472 2.891335 
1 1 1   -8   13   13 o   70.986   1.9687   50.551   2.5795   50.031   3.0936   51.738   4.6726   70.520   2.1935   71.451   3.2697 -0.9315872 3.937320 
1 1 1   -8   13   14 o   25.446   1.5823   6.4753   0.7949   6.8749   1.2417   6.1978   1.0348   26.090   2.3796   24.801   2.0862 1.289808 3.164590 
1 1 1   -8   13   15 o   49.072   1.4897   24.544   1.4298   18.418   1.9916   31.060   2.0539   42.639   2.3354   55.505   1.8502 -12.86562 2.979459 
1 1 1   -8   13   16 o   21.401   1.7264   4.8064   0.6753   4.3507   1.2019   5.0166   0.8164   20.540   2.9257   22.261   1.8336 -1.721684 3.452783 
1 1 1   -8   13   17 o   18.235   1.7801   2.7081   0.5475   5.0129   1.2641   2.1759   0.6074   21.892   2.8870   14.578   2.0833 7.314402 3.560192 
1 1 1   -8   13   18 o   12.408   2.8568   1.8499   0.8524   2.3007   1.0289   0.8636   1.5218   14.087   3.6302   10.730   4.4120 3.357045 5.713541 
1 1 1   -8   13   19 o   13.992   2.7220   2.3191   0.7712   2.2051   0.9840   2.5006   1.2415   13.691   3.5607   14.292   4.1180 -0.6012974 5.443934 
1 1 1   -8   14    1 o   78.377   2.4724   60.944   3.8502   68.696   5.8670   55.080   5.1027   82.696   3.5473   74.058   3.4450 8.637711 4.944880 
1 1 1   -8   14    2 o  126.343   3.5249  159.056   8.8334  146.675   11.619  176.010   13.597  120.624   4.8164  132.062   5.1479 -11.43788 7.049707 
1 1 1   -8   14    3 o  100.555   2.8927  101.472   5.8108   97.041   7.9898  106.448   8.4663   98.232   4.0668  102.877   4.1148 -4.644302 5.785320 
1 1 1   -8   14    6 o   40.510   1.7447   16.138   1.3762   11.565   1.8238   22.185   2.0972   33.962   2.6851   47.058   2.2283 -13.09601 3.489300 
1 1 1   -8   14    7 o  102.787   2.0634  105.628   4.2310  100.978   5.7410  111.156   6.2597  100.326   2.8612  105.248   2.9738 -4.921616 4.126703 
1 1 1   -8   14    8 o   74.368   1.6545   54.368   2.4326   48.760   3.1612   62.511   3.8092   69.760   2.2658   78.976   2.4116 -9.216255 3.309041 
1 1 1   -8   14    9 o  100.321   2.0239  100.836   4.0562   97.495   5.5762  104.591   5.9112   98.564   2.8287  102.079   2.8954 -3.515274 4.047840 
1 1 1   -8   14   11 o   38.816   2.1332   0.0000   0.0000  ?   ?    15.112   1.6560  ?   ?    38.816   2.1332      ?      ? 
1 1 1   -8   14   12 o   56.377   2.1316   32.250   2.3877   34.410   3.2708   29.787   3.4936   58.443   2.7983   54.311   3.2163 4.131882 4.263196 
1 1 1   -8   14   13 o   28.255   2.5206   7.2749   1.2838   6.2975   1.4816   10.221   2.5721   24.930   2.9714   31.579   4.0724 -6.649017 5.041245 
1 1 1   -8   14   14 o   14.932   2.6528   2.4378   0.7900   2.0174   1.2327   2.7306   1.0290   13.826   4.1381   16.037   3.3203 -2.210601 5.305532 
1 1 1   -8   14   15 o   20.714   2.3960   5.5223   0.8177   2.3595   1.3981   7.1668   1.0081   14.799   4.4024   26.629   1.8928 -11.83064 4.792065 
1 1 1   -8   14   16 o   28.315   1.4632   8.5038   0.7044   7.5194   1.3953   8.8406   0.8160   27.022   2.5817   29.608   1.3781 -2.585400 2.926456 
1 1 1   -8   14   17 f   10.160   2.5972   0.8836   0.6116   1.4002   1.2068   0.7050   0.7095   11.610   4.1254   8.7103   3.1564 2.899354 5.194363 
1 1 1   -8   14   18 f   15.061   3.1265   2.6001   0.9340   2.3388   1.1063   3.2491   1.7431   14.114   3.8242   16.008   4.9472 -1.894279 6.252955 
1 1 1   -8   14   19 o   9.2512   2.7169   0.4435   0.8011   0.1126   1.0007   1.0338   1.3368   7.9206   3.4297   10.582   4.2147 -2.661118 5.433811 
1 1 1   -8   15    1 o   84.100   1.8622   70.891   3.1315   69.559   4.3703   72.297   4.4894   83.289   2.6236   84.911   2.6436 -1.622017 3.724450 
1 1 1   -8   15    2 o  104.026   3.0379  108.507   6.3034  115.452   9.3420  102.703   8.5406  107.057   4.3631  100.995   4.2282 6.061371 6.075731 
1 1 1   -8   15    3 o   42.623   1.8970   18.299   1.6098   16.891   2.3261   19.594   2.2302   41.036   2.8342   44.211   2.5223 -3.175320 3.794012 
1 1 1   -8   15    4 o   78.100   1.7408   60.270   2.6910   67.076   4.1859   55.476   3.5132   81.798   2.5587   74.403   2.3609 7.394875 3.481524 
1 1 1   -8   15    5 o   72.949   2.3373   53.552   3.4030   50.408   4.8644   56.566   4.7623   70.835   3.4336   75.062   3.1722 -4.227280 4.674689 
1 1 1   -8   15    6 o   78.399   2.3971   61.432   3.7330   64.271   5.6690   59.258   4.9603   79.974   3.5442   76.824   3.2284 3.150452 4.794164 
1 1 1   -8   15    7 o  175.093   4.8026  311.794   16.805  318.414   24.334  305.758   23.236  176.828   6.8808  173.358   6.7017 3.469635 9.605119 
1 1 1   -8   15    8 o   39.089   2.3159   15.554   1.7351   14.618   2.8540   16.103   2.1853   38.116   3.7438   40.063   2.7273 -1.947544 4.631893 
1 1 1   -8   15    9 o   79.593   3.4621   63.714   5.5111   63.714   5.5111  ?   ?    79.593   3.4621  ?   ?       ?      ? 
1 1 1   -8   15   12 o   15.423   2.8101   2.6589   0.9018   1.5071   1.4546   3.3778   1.1493   12.870   4.5336   17.975   3.3217 -5.105176 5.620247 
1 1 1   -8   15   13 o   9.3477   3.0749  -1.6935   1.3074  -2.1351   1.6144  -0.8516   2.2289   7.7376   3.7019   10.958   4.9108 -3.220366 6.149834 
1 1 1   -8   15   14 o   34.102   1.4463   11.757   0.9829   10.519   1.3779   13.041   1.4026   32.256   2.1358   35.948   1.9509 -3.692104 2.892690 
1 1 1   -8   15   15 o   16.749   2.2192   3.5274   0.7455   0.6526   1.1461   5.6358   0.9815   9.9341   3.9195   23.564   2.0826 -13.63018 4.438427 
1 1 1   -8   15   16 o   14.078   2.3612   2.4917   0.6162   1.2167   1.2839   2.8733   0.7024   11.405   4.2314   16.751   2.0966 -5.346168 4.722376 
1 1 1   -8   15   17 o   26.068   1.6424   7.3422   0.7922   6.2105   1.3467   7.9409   0.9796   24.262   2.7753   27.874   1.7571 -3.611870 3.284799 
1 1 1   -8   15   18 o   12.404   3.0801   1.8340   0.9180   1.8901   1.1090   1.7118   1.6363   12.547   3.9599   12.262   4.7188 0.2845049 6.160143 
1 1 1   -8   15   19 o   7.5203   2.4412  -0.4458   0.8580   0.1912   1.0332  -1.8604   1.5398   7.9728   3.4691   7.0678   3.4355 0.9050064 4.882334 
1 1 1   -8   16    1 o   76.337   1.8117   58.423   2.7653   56.697   3.8980   60.172   3.9235   75.199   2.5918   77.474   2.5321 -2.274803 3.623393 
1 1 1   -8   16    2 o  161.027   3.1306  260.772   10.069  269.850   14.706  252.763   13.814  163.643   4.4934  158.412   4.3602 5.230530 6.261124 
1 1 1   -8   16    3 o  166.202   4.5884  280.671   15.252  282.241   21.621  279.115   21.518  166.666   6.4862  165.738   6.4917 0.9275665 9.176792 
1 1 1   -8   16    4 o  103.238   2.1156  106.315   4.3515  100.102   5.8494  114.013   6.5115   99.888   2.9280  106.587   3.0546 -6.699440 4.231228 
1 1 1   -8   16    5 o   82.163   1.8151   67.657   2.9821   69.010   4.2644   66.361   4.1719   82.967   2.5700   81.359   2.5638 1.607635 3.630154 
1 1 1   -8   16    6 o   36.205   2.5674   0.0000   0.0000  ?   ?    13.143   1.8591  ?   ?    36.205   2.5674      ?      ? 
1 1 1   -8   16    7 o   24.117   2.5936   5.8628   1.2447   5.7323   1.8440   5.9720   1.6869   23.862   3.8639   24.372   3.4608 -0.5100708 5.187171 
1 1 1   -8   16    8 o   82.401   1.7927   68.075   2.9536   69.566   4.2375   66.666   4.1191   83.278   2.5442   81.525   2.5263 1.752335 3.585417 
1 1 1   -8   16    9 o   94.024   2.7604   88.813   5.1909   88.813   5.1909  ?   ?    94.024   2.7604  ?   ?       ?      ? 
1 1 1   -8   16   10 o   82.964   1.7799   67.717   2.9146   78.029   4.5999   60.801   3.7673   88.118   2.6101   77.811   2.4208 10.30732 3.559895 
1 1 1   -8   16   11 o   57.294   2.1260   32.985   2.4361   32.985   2.4361  ?   ?    57.294   2.1260  ?   ?       ?      ? 
1 1 1   -8   16   12 o   28.481   1.7687   7.8683   0.9852   9.8212   1.6132   6.7065   1.2442   31.180   2.5869   25.783   2.4129 5.397324 3.537484 
1 1 1   -8   16   13 o   18.724   2.5944   4.1521   0.9294   1.8345   1.4390   5.8109   1.2174   13.522   4.5224   23.926   2.5441 -10.40327 5.188882 
1 1 1   -8   16   14 o   10.229   3.2180  -0.3153   1.2274  -0.0702   1.4513  -0.9308   2.3001   9.5466   4.1320   10.911   4.9344 -1.364217 6.435939 
1 1 1   -8   16   15 o   15.761   2.1672   3.1375   0.7732  -0.1346   1.2142   5.3698   1.0029   8.5658   3.7437   22.956   2.1843 -14.39059 4.334344 
1 1 1   -8   16   16 o   19.059   1.9797   4.0078   0.6992   2.9565   1.0523   4.8387   0.9355   16.417   3.3212   21.701   2.1554 -5.284901 3.959333 
1 1 1   -8   16   17 o   18.465   1.7991   3.3773   0.5838   4.1125   1.1855   3.1419   0.6708   19.490   3.0412   17.440   1.9233 2.050665 3.598298 
1 1 1   -8   16   18 o   5.5893   2.4875   0.0000   0.0000  ?   ?   -0.1466   0.5631  ?   ?    5.5893   2.4875      ?      ? 
1 1 1   -8   17    1 o   98.010   2.0651   96.351   4.0461   93.622   5.6189   99.289   5.8311   96.571   2.9092   99.448   2.9317 -2.876945 4.130191 
1 1 1   -8   17    2 o   97.050   2.0676   94.267   4.0010   97.929   5.9354   91.217   5.4167   98.762   3.0049   95.338   2.8408 3.424683 4.135177 
1 1 1   -8   17    3 o  141.812   3.4583  202.474   9.1721  201.173   11.135  205.221   16.178  141.361   3.9383  142.263   5.6858 -0.9017181 6.916551 
1 1 1   -8   17    4 o   71.755   3.9071   0.0000   0.0000  ?   ?    51.831   5.6071  ?   ?    71.755   3.9071      ?      ? 
1 1 1   -8   17    5 o  100.493   4.1493  101.775   8.3394  101.775   8.3394  ?   ?   100.493   4.1493  ?   ?       ?      ? 
1 1 1   -8   17    6 o   69.979   1.7315   48.056   2.3931   42.681   3.0999   55.986   3.7651   65.245   2.3756   74.713   2.5197 -9.468170 3.462965 
1 1 1   -8   17    7 o   11.903   3.4635   0.4561   1.3157   0.4766   2.0136   0.4408   1.7381   12.310   5.0707   11.496   4.7191 0.8140821 6.926936 
1 1 1   -8   17    8 o   18.527   3.2637   3.6905   1.2104   2.9079   1.8548   4.2709   1.5974   16.847   5.0829   20.207   4.0954 -3.359499 6.527474 
1 1 1   -8   17    9 o  112.307   2.2391  126.808   5.0237  122.812   6.9088  131.291   7.3179  110.442   3.1278  114.171   3.2048 -3.729591 4.478140 
1 1 1   -8   17   10 o  101.374   2.0563  103.606   4.1690  102.977   5.8774  104.244   5.9146  101.064   2.9078  101.684   2.9083 -0.6197586 4.112605 
1 1 1   -8   17   11 o   74.203   1.6427   55.452   2.4356   56.273   3.5325   54.708   3.3627   74.716   2.3640   73.690   2.2817 1.026138 3.285478 
1 1 1   -8   17   12 o   52.208   1.4182   27.462   1.4807   27.115   2.0960   27.809   2.0921   51.875   2.0202   52.541   1.9909 -0.6653137 2.836353 
1 1 1   -8   17   13 o   33.121   1.5903   11.194   1.0437   9.6706   1.4984   12.630   1.4545   30.881   2.4261   35.361   2.0567 -4.479336 3.180563 
1 1 1   -8   17   14 o   38.593   1.6461   15.614   1.2146   13.445   1.9504   16.987   1.5523   36.221   2.6924   40.965   1.8947 -4.744038 3.292224 
1 1 1   -8   17   15 o   14.080   2.7013   2.2766   0.7272   1.8415   1.4667   2.4184   0.8374   13.168   4.5607   14.992   2.8963 -1.823465 5.402669 
1 1 1   -8   17   16 o   12.869   2.8118   1.7744   0.7588   2.1268   1.3306   1.6046   0.9237   13.694   4.3390   12.045   3.5774 1.649114 5.623612 
1 1 1   -8   17   17 o   10.109   2.5232   0.9195   0.6659   1.7419   1.0257   0.3206   0.8754   12.224   3.7986   7.9936   3.3221 4.230509 5.046355 
1 1 1   -8   17   18 o   7.0089   2.2531  -0.2869   0.6493  -0.4604   1.1706  -0.2097   0.7804   7.5418   3.4458   6.4759   2.9039 1.065840 4.506233 
1 1 1   -8   18    1 o  130.048   2.5981  170.317   6.7567  171.442   9.6411  169.231   9.4720  130.464   3.6949  129.631   3.6535 0.8335876 5.196172 
1 1 1   -8   18    2 o  125.381   2.5085  157.799   6.2786  163.993   9.2246  152.452   8.5701  127.653   3.6132  123.108   3.4807 4.545616 5.017021 
1 1 1   -8   18    3 o  186.459   3.6169  351.744   13.480  344.349   18.683  359.775   19.469  184.439   5.0649  188.480   5.1648 -4.040573 7.233813 
1 1 1   -8   18    4 f   84.423   1.9054   71.488   3.2161   72.830   4.6219   70.228   4.4780   85.189   2.7127   83.658   2.6764 1.531349 3.810762 
1 1 1   -8   18    5 o   61.357   1.7443   37.370   2.1292   42.114   3.2119   33.651   2.8439   64.793   2.4786   57.920   2.4550 6.873627 3.488607 
1 1 1   -8   18    6 o   82.902   2.7855   69.389   4.6155   71.512   6.4859   67.210   6.5694   84.204   3.8513   81.600   4.0254 2.603706 5.571021 
1 1 1   -8   18    7 o   56.638   1.7339   32.190   1.9637   32.805   2.8096   31.601   2.7457   57.167   2.4573   56.109   2.4468 1.057880 3.467729 
1 1 1   -8   18    8 o   94.450   1.9894   89.654   3.7561   91.657   5.4181   87.800   5.2118   95.461   2.8379   93.440   2.7888 2.020905 3.978852 
1 1 1   -8   18    9 o  126.150   2.4988  161.023   6.3043  160.512   8.8731  161.543   8.9588  125.953   3.5224  126.347   3.5453 -0.3942261 4.997655 
1 1 1   -8   18   10 o   57.513   1.5292   33.271   1.7577   33.701   2.5424   32.877   2.4327   57.863   2.1970   57.163   2.1278 0.7000732 3.058482 
1 1 1   -8   18   11 o   42.201   1.4929   17.923   1.2583   18.254   1.8355   17.630   1.7283   42.562   2.1563   41.841   2.0653 0.7214890 2.985822 
1 1 1   -8   18   12 o   7.2421   2.4294  -1.8676   0.9570  -0.7875   1.4242  -2.7568   1.2922   8.4483   3.8424   6.0359   2.9739 2.412408 4.858874 
1 1 1   -8   18   13 o   21.773   2.1493   4.8943   0.9313   4.4269   1.3332   5.3398   1.3015   20.718   3.2176   22.829   2.8506 -2.111055 4.298691 
1 1 1   -8   18   14 o   48.701   1.5713   24.558   1.5061   20.940   2.2165   27.661   2.0527   45.215   2.4511   52.188   1.9667 -6.972679 3.142546 
1 1 1   -8   18   15 o   16.176   2.6056   3.2802   0.8749   1.2607   1.4658   4.3980   1.0905   11.790   4.4860   20.563   2.6517 -8.773539 5.211133 
1 1 1   -8   18   16 o   17.459   2.4009   3.0210   0.8003   5.5266   1.3872   1.7711   0.9798   22.540   3.0773   12.378   3.6861 10.16120 4.801745 
1 1 1   -8   18   17 o   15.830   2.3081   2.9350   0.7169   2.0387   1.0421   3.7402   0.9877   13.041   3.7779   18.619   2.6525 -5.577753 4.616153 
1 1 1   -8   19    1 o   95.898   2.0823   90.504   3.9363   81.490   5.0706  104.175   6.2444   90.040   2.8157  101.755   3.0684 -11.71527 4.164511 
1 1 1   -8   19    2 o  186.925   3.6444  354.153   13.594  340.235   18.489  370.530   20.056  183.000   5.0516  190.850   5.2544 -7.850861 7.288845 
1 1 1   -8   19    3 o   77.459   2.3147   62.214   3.4737   50.532   5.2821   71.117   4.6112   70.782   3.7313   84.136   2.7403 -13.35388 4.629447 
1 1 1   -8   19    4 o   49.921   1.8999   24.606   1.8763   20.211   2.4912   30.368   2.8522   44.849   2.7773   54.992   2.5933 -10.14283 3.799829 
1 1 1   -8   19    5 o   25.117   3.0658   6.8136   1.4448   4.7578   2.1586   8.4820   1.9446   21.215   5.1352   29.020   3.3505 -7.804886 6.131555 
1 1 1   -8   19    6 o   78.992   1.8454   61.994   2.8970   56.666   3.8418   69.017   4.4107   75.108   2.5575   82.875   2.6611 -7.766953 3.690803 
1 1 1   -8   19    7 o  115.184   4.9969   0.0000   0.0000  ?   ?   135.287   11.511  ?   ?   115.184   4.9969      ?      ? 
1 1 1   -8   19    8 o   54.935   1.9134   29.600   1.9459   32.522   3.5648   28.359   2.3224   56.745   3.1410   53.125   2.1858 3.620541 3.826721 
1 1 1   -8   19    9 o   36.947   1.8326   13.780   1.3537   13.547   1.9287   14.006   1.9006   36.634   2.6324   37.260   2.5504 -0.6263275 3.665286 
1 1 1   -8   19   10 o   51.402   1.5192   26.399   1.5539   28.772   2.3463   24.545   2.0739   53.435   2.1955   49.369   2.1003 4.065598 3.038356 
1 1 1   -8   19   11 o   74.366   1.6439   55.545   2.4332   51.374   3.2515   60.853   3.6683   71.237   2.2822   77.495   2.3668 -6.258339 3.287856 
1 1 1   -8   19   12 o   21.704   3.3837   4.5778   1.2445   4.0693   1.4091   6.3807   2.6535   19.532   3.7406   23.877   5.6396 -4.344557 6.767382 
1 1 1   -8   19   13 o   37.472   1.4541   14.254   1.0898   14.191   1.5357   14.318   1.5467   37.389   2.0537   37.555   2.0592 -0.1660004 2.908237 
1 1 1   -8   19   14 o   38.475   1.5573   15.365   1.1765   12.099   1.6648   18.622   1.6628   34.236   2.4314   42.714   1.9464 -8.478214 3.114500 
1 1 1   -8   19   15 o   22.018   2.3678   5.8822   0.9002   2.6138   1.3312   8.6358   1.2219   15.061   4.2403   28.975   2.1085 -13.91472 4.735638 
1 1 1   -8   19   16 o   7.4291   2.3950  -0.5466   0.7927  -0.0556   1.1777  -0.9533   1.0718   8.2535   3.6437   6.6047   3.1091 1.648796 4.789940 
1 1 1   -8   19   17 o   9.3015   2.4904   0.5422   0.7304  -0.5698   1.0592   1.5503   1.0085   7.0206   3.2365   11.582   3.7860 -4.561712 4.980846 
1 1 1   -8   20    1 o   98.242   3.0245   97.274   5.9427   97.274   5.9427  ?   ?    98.242   3.0245  ?   ?       ?      ? 
1 1 1   -8   20    2 o  101.483   2.1617  103.632   4.3845  106.810   6.3452  100.729   6.0653  102.964   3.0813  100.002   3.0326 2.962692 4.323309 
1 1 1   -8   20    3 o  108.519   2.2750  117.689   4.9086  127.805   7.4493  109.926   6.5258  112.581   3.3084  104.457   3.1237 8.123741 4.550035 
1 1 1   -8   20    4 o  127.444   2.5609  164.017   6.5252  166.163   9.3739  162.000   9.0888  128.240   3.6548  126.647   3.5882 1.593079 5.121818 
1 1 1   -8   20    5 o  119.282   2.4182  143.390   5.7613  138.533   7.9048  148.893   8.4146  117.147   3.3739  121.417   3.4652 -4.269958 4.836369 
1 1 1   -8   20    6 o   94.239   2.0282   89.438   3.8207   87.513   5.2982   91.524   5.5148   93.190   2.8427   95.289   2.8937 -2.098518 4.056412 
1 1 1   -8   20    7 o   95.744   2.8600   92.546   5.4766   92.546   5.4766  ?   ?    95.744   2.8600  ?   ?       ?      ? 
1 1 1   -8   20    8 o   72.546   1.7400   52.662   2.5113   49.145   3.3484   57.185   3.7969   69.815   2.3980   75.276   2.5220 -5.461166 3.480064 
1 1 1   -8   20    9 o   74.530   2.5255   56.822   3.7520   58.670   5.1553   54.740   5.4709   75.894   3.3964   73.166   3.7387 2.727173 5.051054 
1 1 1   -8   20   10 o   48.023   1.5251   23.091   1.4571   20.236   1.9622   26.600   2.1756   44.737   2.1931   51.309   2.1201 -6.572201 3.050288 
1 1 1   -8   20   11 o   53.280   1.4781   28.632   1.5736   27.299   2.1712   30.107   2.2837   51.977   2.0886   54.584   2.0919 -2.607384 2.956121 
1 1 1   -8   20   12 o   54.130   1.7344   29.456   1.7959   31.408   3.0588   28.430   2.2186   55.332   2.7641   52.927   2.0959 2.404629 3.468843 
1 1 1   -8   20   13 o   11.980   3.0183   1.3257   0.9380   2.0314   1.3672   0.6982   1.2892   13.653   4.4057   10.307   4.1269 3.345457 6.036682 
1 1 1   -8   20   14 o   7.9908   2.5366  -0.5530   0.8529   0.1849   1.2996  -1.1111   1.1303   9.2252   3.9495   6.7564   3.1841 2.468772 5.073217 
1 1 1   -8   20   15 o   15.106   2.5245   2.7666   0.8944   0.5780   1.3513   4.4731   1.1932   9.8468   4.1121   20.365   2.9297 -10.51783 5.048985 
1 1 1   -8   20   16 o   9.8900   2.7997   0.7895   0.8588   1.2843   1.2237   0.3091   1.2056   10.935   4.1164   8.8447   3.7958 2.090619 5.599380 
1 1 1   -8   21    1 o   43.480   2.9978   0.0000   0.0000  ?   ?    19.126   2.6069  ?   ?    43.480   2.9978      ?      ? 
1 1 1   -8   21    2 o   87.077   1.9804   76.528   3.4486   76.238   4.8400   76.827   4.9151   86.914   2.7843   87.240   2.8170 -0.3255844 3.960799 
1 1 1   -8   21    3 o   49.183   1.9985   24.441   1.9461   20.120   2.7006   29.110   2.8070   44.622   3.0261   53.743   2.6114 -9.121899 3.997091 
1 1 1   -8   21    4 o   44.232   1.9293   19.843   1.6931   18.737   2.5166   20.757   2.2885   43.072   2.9214   45.391   2.5208 -2.319256 3.858617 
1 1 1   -8   21    5 o   36.300   2.0887   13.308   1.5154   13.989   2.1804   12.672   2.1078   37.201   2.9306   35.400   2.9771 1.800064 4.177472 
1 1 1   -8   21    6 o   55.611   1.7241   31.005   1.9112   29.025   2.5776   33.423   2.8483   53.657   2.4019   57.565   2.4740 -3.907856 3.448170 
1 1 1   -8   21    7 o   23.604   3.0464   6.1084   1.3599   4.1860   2.0227   7.6943   1.8372   19.704   5.0959   27.505   3.3397 -7.801146 6.092778 
1 1 1   -8   21    8 o   57.593   1.6725   33.496   1.9260   33.302   2.7487   33.682   2.6995   57.424   2.3934   57.763   2.3367 -0.3395195 3.344913 
1 1 1   -8   21    9 o   20.186   2.9513   4.4132   1.1589   3.7246   1.7603   4.9401   1.5397   18.464   4.7424   21.907   3.5143 -3.442329 5.902615 
1 1 1   -8   21   10 o   20.456   2.6109   4.5729   0.9975   3.7031   1.5939   5.1327   1.2788   18.474   4.3759   22.439   2.8495 -3.965109 5.221872 
1 1 1   -8   21   11 o   10.941   3.5094  -1.2392   1.5203  -1.9207   1.8142   0.3676   2.7859   8.4863   4.0107   13.395   5.7602 -4.908781 7.018892 
1 1 1   -8   21   12 o   31.117   1.8555   9.8630   1.1459   8.3104   1.5467   11.752   1.7061   28.395   2.7234   33.840   2.5209 -5.444141 3.711098 
1 1 1   -8   21   13 o   11.934   3.0743   1.2175   1.0431  -0.0313   1.5441   2.2658   1.4147   9.6597   4.2218   14.209   4.4702 -4.549488 6.148697 
1 1 1   -8   21   14 o   34.488   1.5121   12.014   1.0313   10.245   1.3470   14.519   1.6030   31.490   2.1388   37.487   2.1381 -5.996777 3.024210 
1 1 1   -8   21   15 o   8.8140   2.7805  -0.0817   0.9816  -0.2134   1.5506   0.0064   1.2680   9.0390   4.0716   8.5891   3.7878 0.4498081 5.561025 
1 1 1   -8   21   16 o   8.2692   2.6082  -0.3300   0.9279  -1.5320   1.4522   0.4993   1.2062   7.2819   3.4904   9.2565   3.8765 -1.974560 5.216336 
1 1 1   -8   22    1 o   42.728   2.5792   18.870   2.1508   14.101   3.0177   23.793   3.0662   37.064   4.0709   48.391   3.1682 -11.32737 5.158416 
1 1 1   -8   22    2 o   38.286   2.9514   14.930   2.2082   15.627   3.5524   14.491   2.8190   38.910   4.5649   37.662   3.7425 1.247669 5.902890 
1 1 1   -8   22    3 o   35.354   3.0590   12.944   2.0829   12.514   3.4069   13.201   2.6321   34.742   4.9032   35.966   3.6591 -1.224518 6.118040 
1 1 1   -8   22    4 o   56.561   2.3840   32.698   2.6453   31.749   4.1310   33.358   3.4441   55.761   3.7042   57.360   3.0021 -1.599148 4.768025 
1 1 1   -8   22    5 o   41.395   2.4417   17.541   1.9516   17.118   3.1841   17.796   2.4700   40.890   3.8936   41.900   2.9474 -1.010254 4.883364 
1 1 1   -8   22    6 o   19.031   3.4605   4.3275   1.4276   1.2706   2.6395   5.5914   1.6972   14.678   5.8933   23.384   3.6290 -8.706394 6.921012 
1 1 1   -8   22    7 o   16.195   3.2558   2.7553   1.1679   1.5190   1.6505   3.9949   1.6527   13.148   4.8092   19.242   4.3900 -6.093364 6.511612 
1 1 1   -8   22    8 o   28.133   2.2633   8.2722   1.2411   9.0271   1.6343   7.2440   1.9074   29.771   2.7449   26.496   3.5994 3.274591 4.526579 
1 1 1   -8   22    9 o   20.256   3.4559   4.9904   1.4754   1.9643   2.5513   6.5106   1.8084   15.393   5.9005   25.120   3.5994 -9.727605 6.911725 
1 1 1   -8   22   10 o   19.087   3.7686   3.7015   1.4406   5.6906   2.5328   2.7503   1.7514   22.289   5.6672   15.885   4.9692 6.404300 7.537234 
1 1 1   -8   22   11 o   13.600   3.8745   1.3011   1.5597   1.4766   2.6522   1.2084   1.9284   14.427   5.8604   12.772   5.0699 1.655639 7.749084 
1 1 1   -8   22   13 f   28.479   2.9696   9.5992   1.4749   7.6648   2.5402   10.583   1.8115   25.256   5.2069   31.702   2.8570 -6.446402 5.939225 
1 1 1   -8   22   14 o   6.6841   3.2148   0.0000   0.0000  ?   ?   -1.5519   1.2582  ?   ?    6.6841   3.2148      ?      ? 
1 1 1   -8   23    1 o   31.292   2.4937   10.060   1.5415   8.0897   2.1155   12.291   2.2509   27.965   3.7824   34.620   3.2509 -6.655224 4.987432 
1 1 1   -8   23    2 o   64.125   2.8296   41.661   3.4425   39.732   4.2053   45.581   5.9939   62.243   3.3781   66.007   4.5404 -3.763618 5.659208 
1 1 1   -8   23    3 o   17.181   3.7738   3.1406   1.4470   2.5916   2.0611   3.6743   2.0319   15.992   5.4124   18.370   5.2604 -2.377026 7.547528 
1 1 1   -8   23    4 o   18.490   3.5804   3.7263   1.3739   3.1422   1.9388   4.3156   1.9472   17.108   5.2037   19.872   4.9193 -2.763775 7.160836 
1 1 1   -8   23    5 o   38.353   1.9348   14.970   1.4835   14.401   2.0901   15.548   2.1058   37.608   2.7788   39.098   2.6930 -1.490471 3.869639 
1 1 1   -8   23    6 o   11.503   3.2865   0.5037   1.2450  -0.8551   1.9073   1.5127   1.6435   9.9367   4.4936   13.069   4.7971 -3.132172 6.573034 
1 1 1   -8   23    7 o   18.323   3.0264   3.5401   1.3365   0.1365   1.9398   6.6158   1.8440   11.322   4.8355   25.324   3.6407 -14.00189 6.052824 
1 1 1   -8   23    8 o   69.352   2.3811   48.859   3.3027   48.859   3.3027  ?   ?    69.352   2.3811  ?   ?       ?      ? 
1 1 1   -8   23    9 o   40.906   1.6166   17.034   1.3219   16.917   1.8975   17.144   1.8425   40.757   2.3278   41.056   2.2439 -0.2988892 3.233263 
1 1 1   -8   23   10 o   49.674   1.5423   25.074   1.5298   23.874   2.0919   26.454   2.2428   48.408   2.1607   50.939   2.2015 -2.530849 3.084618 
1 1 1   -8   23   11 o   22.419   2.7083   5.5015   1.1689   5.5490   1.5369   5.4365   1.8002   22.861   3.3615   21.976   4.2474 0.8846779 5.416679 
1 1 1   -8   23   12 o   19.904   2.7948   4.4702   1.0656   4.2941   1.4131   4.7022   1.6222   19.558   3.7463   20.251   4.1483 -0.6932449 5.589554 
1 1 1   -8   23   13 o   19.591   2.5694   4.3774   0.9781   4.9853   1.3700   3.7454   1.3969   21.358   3.2073   17.825   4.0149 3.533632 5.138702 
1 1 1   -8   23   14 o   17.936   3.3267   4.7807   1.5088   6.5354   1.8149   0.8547   2.7147   23.692   3.8301   12.181   5.4403 11.51108 6.653302 
1 1 1   -8   23   15 o   14.841   4.4633   0.0000   0.0000  ?   ?    2.8186   1.4317  ?   ?    14.841   4.4633      ?      ? 
1 1 1   -8   24    1 o   43.050   1.9541   18.918   1.6806   19.560   2.3509   18.247   2.4034   43.822   2.6823   42.278   2.8424 1.543640 3.908238 
1 1 1   -8   24    2 o   46.861   3.1908   23.019   2.3454   23.017   2.6132   23.029   5.3193   47.545   2.7481   46.178   5.7596 1.367332 6.381608 
1 1 1   -8   24    3 o   22.984   3.0772   5.6425   1.3756   5.3308   2.0483   5.8986   1.8567   22.107   4.7686   23.860   3.8908 -1.752270 6.154457 
1 1 1   -8   24    4 o   47.666   2.9417   23.129   2.6107   22.227   3.1377   25.158   4.7066   46.516   3.3728   48.816   4.8207 -2.300426 5.883433 
1 1 1   -8   24    5 o   44.186   1.8283   19.764   1.6103   17.650   2.2055   22.177   2.3566   41.649   2.6477   46.723   2.5218 -5.074413 3.656502 
1 1 1   -8   24    6 o   54.373   1.6658   29.994   1.8102   28.543   2.5111   31.563   2.6119   53.001   2.3689   55.745   2.3427 -2.743355 3.331661 
1 1 1   -8   24    7 o   33.940   2.1236   11.752   1.4347   10.720   1.9199   13.058   2.1590   32.276   2.9743   35.603   3.0320 -3.327686 4.247260 
1 1 1   -8   24    8 o   59.889   1.6616   36.488   1.9877   34.720   2.7284   38.487   2.9016   58.353   2.3379   61.425   2.3619 -3.071594 3.323265 
1 1 1   -8   24    9 o   42.593   1.6736   18.594   1.4256   18.238   2.0076   18.957   2.0246   42.175   2.3801   43.011   2.3536 -0.8351021 3.347246 
1 1 1   -8   24   10 o   19.616   2.9438   4.3402   1.1192   4.0922   1.5888   4.5845   1.5767   18.982   4.2863   20.250   4.0363 -1.268129 5.887573 
1 1 1   -8   24   11 o   17.439   4.1367   2.9384   1.4240   2.1855   1.5860   6.0681   3.2337   13.876   4.7478   21.001   6.7754 -7.125302 8.273306 
1 1 1   -8   24   12 o   10.356   3.0515   0.6811   1.0368   0.4767   1.3573   0.9675   1.6065   9.6658   4.0829   11.047   4.5362 -1.380846 6.103052 
1 1 1   -8   24   13 o   49.740   1.5629   26.016   1.5544   25.268   2.1722   26.800   2.2252   49.001   2.2165   50.479   2.2041 -1.477783 3.125848 
1 1 1   -8   24   14 o   44.971   1.7818   21.514   1.5641   21.754   2.4978   21.360   2.0061   44.870   2.7834   45.072   2.2255 -0.2014122 3.563688 
1 1 1   -8   25    1 o   40.568   1.9830   16.756   1.6008   14.766   2.1551   19.205   2.3909   37.890   2.8439   43.245   2.7644 -5.355438 3.966019 
1 1 1   -8   25    2 o   52.616   2.1246   29.019   2.1872   25.578   3.3296   31.630   2.9009   49.633   3.3542   55.600   2.6087 -5.967201 4.249246 
1 1 1   -8   25    3 o   65.308   1.8195   43.101   2.3542   40.177   3.0863   47.170   3.6408   62.751   2.4592   67.865   2.6824 -5.114544 3.639018 
1 1 1   -8   25    4 o   32.902   2.1787   11.227   1.4245   10.553   2.0945   11.808   1.9430   31.909   3.2820   33.895   2.8662 -1.985815 4.357392 
1 1 1   -8   25    5 o   12.617   4.0072  -0.4449   1.6164  -0.7185   1.7836   0.8132   3.8247   9.6251   4.3495   15.610   6.7314 -5.984719 8.014304 
1 1 1   -8   25    6 o   23.793   4.5050   6.5682   2.0745   6.3219   2.4947   7.1202   3.7349   23.517   5.4128   24.068   7.2029 -0.5516281 9.010025 
1 1 1   -8   25    7 f   28.741   2.7260   8.7106   1.4567   5.6941   1.9369   12.638   2.2100   22.649   4.4341   34.833   3.1723 -12.18448 5.452015 
1 1 1   -8   25    8 o   10.054   3.1002  -0.1539   1.2027   0.6394   1.7137  -0.9239   1.6883   11.165   4.6447   8.9424   4.1075 2.223052 6.200398 
1 1 1   -8   25    9 o   24.905   2.5104   6.6236   1.2496   6.8715   1.8078   6.3967   1.7292   25.344   3.5666   24.467   3.5338 0.8766747 5.020788 
1 1 1   -8   25   10 o   11.878   3.1866   1.2590   1.0816   0.5207   1.5511   1.9577   1.5091   10.441   4.3853   13.315   4.6246 -2.874362 6.373222 
1 1 1   -8   25   11 o   11.526   3.3382   1.1175   1.2225   1.2340   1.8186   1.0215   1.6513   11.835   4.8375   11.217   4.6015 0.6174564 6.676417 
1 1 1   -8   25   12 o   8.9867   2.8593  -0.1824   1.0756  -0.1102   1.4523  -0.2702   1.6008   8.9005   3.9770   9.0728   4.1091 -0.1723299 5.718523 
1 1 1   -8   25   13 o   9.0996   2.8821  -0.1329   1.0902   0.1662   1.5155  -0.4537   1.5693   9.4444   4.1547   8.7549   3.9957 0.6895189 5.764289 
1 1 1   -8   26    1 f   28.505   2.6344   8.7378   1.4954   9.4870   2.0977   7.9637   2.1324   29.858   3.5128   27.152   3.9268 2.705502 5.268749 
1 1 1   -8   26    2 o   27.035   3.4300   9.2236   1.7104   4.1001   2.5844   13.216   2.2814   18.572   6.0607   35.499   3.2134 -16.92713 6.859915 
1 1 1   -8   26    3 o   11.486   3.4804   0.2464   1.4468   0.8215   2.0278  -0.3499   2.0647   12.244   5.0703   10.728   4.7692 1.515658 6.960795 
1 1 1   -8   26    4 o   30.300   2.4697   9.8899   1.4496   7.2850   2.0676   12.408   2.0329   26.060   3.9670   34.541   2.9428 -8.481030 4.939313 
1 1 1   -8   26    5 o   15.892   3.5539   2.7582   1.3681   1.2257   1.9433   4.2645   1.9265   12.652   5.0663   19.131   4.9853 -6.479479 7.107760 
1 1 1   -8   26    6 o   51.567   1.7482   27.453   1.8011   27.954   2.6174   27.002   2.4823   51.983   2.5175   51.151   2.4264 0.8325539 3.496487 
1 1 1   -8   26    7 o   32.775   3.1513   11.323   2.0657   11.323   2.0657  ?   ?    32.775   3.1513  ?   ?       ?      ? 
1 1 1   -8   26    8 o   27.327   4.2960   9.3005   2.1196   9.1687   2.4888   9.6484   4.0444   28.562   4.3569   26.092   7.4054 2.469500 8.592005 
1 1 1   -8   26    9 o   25.097   2.5805   6.8646   1.2912   6.5540   1.8685   7.1486   1.7863   24.456   3.8202   25.739   3.4701 -1.282864 5.161005 
1 1 1   -8   26   10 o   19.587   3.1048   4.6133   1.1885   4.0717   1.6505   5.1966   1.7128   18.245   4.5367   20.929   4.2399 -2.683859 6.209504 
1 1 1   -8   26   11 o   10.912   3.1278   0.8186   1.1090  -0.1159   1.5037   1.9332   1.6421   9.0123   4.0363   12.811   4.7791 -3.798953 6.255545 
1 1 1   -8   26   12 o   12.675   3.3156   1.8739   1.1101   1.6654   1.4946   2.1304   1.6579   12.128   4.5524   13.223   4.8216 -1.094748 6.631135 
1 1 1   -8   27    1 o   23.345   3.3758   6.4212   1.5194   6.7764   2.0844   6.0186   2.2193   24.270   4.4611   22.420   5.0679 1.849909 6.751678 
1 1 1   -8   27    2 o   11.065   3.4285  -0.2185   1.4935  -1.3869   2.0687   1.0534   2.1585   9.4975   4.4334   12.632   5.2311 -3.134707 6.857075 
1 1 1   -8   27    3 o   37.924   2.1905   15.149   1.6596   15.314   2.4089   15.000   2.2898   38.080   3.1629   37.769   3.0313 0.3100433 4.380944 
1 1 1   -8   27    4 o   12.631   3.5408   1.3361   1.3277   1.2713   1.9634   1.3908   1.8022   12.659   5.0827   12.604   4.9310 0.5460739E-01 7.081510 
1 1 1   -8   27    5 o   21.023   3.3514   5.1463   1.4332   6.9901   2.0616   3.4220   1.9937   25.172   4.0951   16.874   5.3064 8.297306 6.702824 
1 1 1   -8   27    6 o   15.411   3.5038   2.8213   1.2905   1.7000   1.9176   3.7496   1.7446   13.145   5.0979   17.677   4.8082 -4.532040 7.007638 
1 1 1   -8   27    7 o   29.858   2.4273   9.6931   1.4302   8.4456   2.0911   10.790   1.9603   27.824   3.7577   31.892   3.0734 -4.068090 4.854543 
1 1 1   -8   27    8 o   10.902   3.2727   0.6892   1.2490   0.3100   1.8169   1.0289   1.7197   10.446   4.5724   11.358   4.6837 -0.9124613 6.545491 
1 1 1   -8   27    9 o   9.7700   3.0492  -0.6483   1.2592   1.2920   1.8467  -2.3344   1.7215   12.026   4.8885   7.5136   3.6460 4.512868 6.098387 
1 1 1   -8   27   10 o   17.576   4.1973   4.6517   1.7424   4.8861   2.0309   3.9980   3.3915   19.051   5.1902   16.100   6.5978 2.950769 8.394536 
1 1 1   -8   27   11 o   8.1514   2.7103  -1.2543   1.1644  -0.4460   1.5700  -2.2426   1.7359   8.7682   4.0003   7.5346   3.6578 1.233666 5.420505 
1 1 1   -8   28    1 o   9.9228   3.4329  -3.7752   2.0666  -1.4810   3.4967  -5.0067   2.5619   11.745   5.5587   8.1009   4.0297 3.643674 6.865741 
1 1 1   -8   28    2 o   15.593   3.9711   2.6686   1.9705  -1.8600   3.3017   5.1738   2.4557   11.413   5.4016   19.774   5.8224 -8.361859 7.942101 
1 1 1   -8   28    3 o   21.435   4.5347   6.1685   2.0490   6.7891   3.3451   5.7958   2.5922   21.836   6.8746   21.033   5.9156 0.8033504 9.069438 
1 1 1   -8   28    4 o   23.965   4.3099   8.1696   2.1649   5.6751   3.7659   9.4008   2.6457   19.563   7.2494   28.366   4.6636 -8.802441 8.619875 
1 1 1   -8   28    5 o   31.742   3.4349   12.759   1.9270   10.128   3.2058   14.247   2.4112   27.483   5.9982   36.000   3.3488 -8.517124 6.869728 
1 1 1   -8   28    6 o   12.586   3.8971   0.5084   1.7710   2.6046   3.1068  -0.5007   2.1556   14.965   6.2414   10.206   4.6685 4.758776 7.794201 
1 1 1   -8   28    7 o   13.477   3.9088   1.7407   1.7697  -0.1620   3.0480   2.7082   2.1735   12.137   5.5516   14.817   5.5040 -2.679497 7.817593 
1 1 1   -8   28    8 o   14.670   4.0931   2.7531   1.8764   1.0982   3.0511   3.7597   2.3796   12.974   5.7817   16.367   5.7952 -3.392759 8.186109 
1 1 1   -8   28    9 o   22.399   4.0813   7.5984   1.9177   5.4988   3.1284   8.8624   2.4273   18.346   6.6298   26.451   4.7618 -8.104546 8.162662 
1 1 1   -8   28   10 o   8.4247   2.9805  -4.0896   1.7337  -3.4143   1.9734  -6.3745   3.6297   7.4228   3.6615   9.4265   4.7040 -2.003711 5.961092 
1 1 1   -8   29    1 o   9.4981   3.1967  -1.6868   1.6676  -2.2323   2.2839  -1.0640   2.4405   8.8983   4.2923   10.098   4.7382 -1.199589 6.393308 
1 1 1   -8   29    2 o   11.905   4.0462  -1.4435   2.4811  -1.1013   2.8366  -2.5575   5.1181   10.875   5.1037   12.936   6.2801 -2.061104 8.092466 
1 1 1   -8   29    3 o   21.427   3.8526   6.1150   1.6641   6.7249   2.2870   5.4289   2.4258   22.963   5.1129   19.891   5.7645 3.072056 7.705285 
1 1 1   -8   29    4 f   17.280   4.0199   3.9673   1.6153   3.0692   2.1335   5.1738   2.4728   15.324   5.4812   19.236   5.8819 -3.911259 8.039886 
1 1 1   -8   29    5 o   22.684   3.5598   6.6326   1.5781   5.7737   2.2286   7.4964   2.2350   20.833   5.3274   24.536   4.7231 -3.702906 7.119588 
1 1 1   -8   29    6 o   17.159   3.9581   4.1599   1.5638   3.7712   2.1778   4.5738   2.2470   16.372   5.5636   17.945   5.6314 -1.573498 7.916203 
1 1 1   -8   29    7 o   13.136   4.0064   1.4663   1.8017   3.0449   3.1656   0.7100   2.1911   14.916   6.2649   11.356   4.9957 3.559920 8.012864 
1 1 1   -8   29    8 o   12.135   3.5011   1.2205   1.3992   0.0804   1.9306   2.4819   2.0308   10.233   4.5786   14.036   5.2979 -3.803143 7.002284 
1 1 1   -8   29    9 o   18.437   3.5878   4.6369   1.3712   4.1014   1.9109   5.2055   1.9689   17.203   5.1528   19.670   4.9939 -2.466875 7.175690 
1 1 1   -8   30    1 o   15.948   4.7572   2.7438   2.0063   1.9812   2.1872   6.7891   5.0377   13.254   5.3469   18.642   7.8698 -5.387398 9.514378 
1 1 1   -8   30    2 o   12.946   3.7139   1.8405   1.5042   2.0919   1.9898   1.5051   2.2979   13.279   5.1841   12.613   5.3194 0.6665363 7.427730 
1 1 1   -8   30    3 o   14.805   4.0494   2.8522   1.7019   2.2155   2.2727   3.6650   2.5679   13.616   5.4678   15.994   5.9743 -2.377662 8.098745 
1 1 1   -8   30    4 o   13.980   4.4220   1.8069   2.4354   1.8993   2.9214   1.5964   4.4095   13.624   5.8791   14.336   6.6069 -0.7121620 8.843977 
1 1 1   -8   30    5 o   12.994   3.7218   1.8186   1.4945   1.5055   2.0017   2.2130   2.2464   12.334   5.0639   13.654   5.4556 -1.320365 7.443573 
1 1 1   -8   30    6 o   9.8047   3.2128  -0.9489   1.5506   0.3082   2.1338  -2.3554   2.2572   10.865   4.8386   8.7447   4.2280 2.120113 6.425624 
1 1 1   -8   30    7 o   17.489   4.4647   4.7872   1.9166   6.2538   3.3265   4.0584   2.3449   18.638   6.8264   16.339   5.7561 2.299068 8.929306 
1 1 1   -7    0    1 o  159.241   6.1449   0.0000   0.0000  ?   ?   255.814   19.507  ?   ?   159.241   6.1449 0.000000 0.000000 
1 1 1   -7    0    2 o   45.826   1.7529   0.0000   0.0000  ?   ?    21.100   1.6015  ?   ?    45.826   1.7529 0.000000 0.000000 
1 1 1   -7    0    3 o   54.127   2.5101   0.0000   0.0000  ?   ?    29.508   2.7048  ?   ?    54.127   2.5101 0.000000 0.000000 
1 1 1   -7    0    4 o  160.742   4.3651  260.589   13.985  264.015   20.030  257.331   19.535  161.769   6.2109  159.716   6.1352 0.000000 0.000000 
1 1 1   -7    0    5 o  197.177   5.3598  391.363   20.991  373.185   28.264  413.722   31.346  192.130   7.3792  202.223   7.7754 0.000000 0.000000 
1 1 1   -7    0    6 o   63.705   1.8827   40.658   2.3819   38.773   3.2151   42.950   3.5462   62.077   2.5995   65.334   2.7241 0.000000 0.000000 
1 1 1   -7    0    7 o  159.285   4.3200  255.857   13.718  256.557   19.448  255.165   19.352  159.501   6.1162  159.068   6.1026 0.000000 0.000000 
1 1 1   -7    0    8 o  103.492   2.8396  107.463   5.8456  103.291   7.9557  112.358   8.6179  101.318   3.9390  105.666   4.0912 0.000000 0.000000 
1 1 1   -7    0    9 o  175.715   4.7706  304.587   16.423  276.887   21.008  348.121   26.336  165.711   6.3591  185.719   7.1131 0.000000 0.000000 
1 1 1   -7    0   10 o   52.152   1.7175   0.0000   0.0000  ?   ?    27.295   1.7871  ?   ?    52.152   1.7175 0.000000 0.000000 
1 1 1   -7    0   11 o   25.433   1.9928   0.0000   0.0000  ?   ?    6.5902   1.0014  ?   ?    25.433   1.9928 0.000000 0.000000 
1 1 1   -7    0   14 o  162.477   4.3976   0.0000   0.0000  ?   ?   265.720   14.267  ?   ?   162.477   4.3976 0.000000 0.000000 
1 1 1   -7    0   15 o   29.838   1.3762   0.0000   0.0000  ?   ?    8.9651   0.8175  ?   ?    29.838   1.3762 0.000000 0.000000 
1 1 1   -7    1    1 o  113.079   4.4030   0.0000   0.0000  ?   ?   128.449   9.9578  ?   ?   113.079   4.4030      ?      ? 
1 1 1   -7    1    2 o   75.577   1.8177   55.000   2.2892   61.238   4.9665   53.317   2.5796   78.162   3.1771   72.992   1.7670 5.170609 3.635385 
1 1 1   -7    1    3 o   98.851   2.2425   96.910   3.7871   99.949   7.7855   95.968   4.3345   99.795   3.9008   97.907   2.2136 1.888351 4.485072 
1 1 1   -7    1    4 o  122.456   2.9274  144.371   6.4095  164.406   12.566  137.326   7.4516  127.863   4.9140  117.048   3.1831 10.81422 5.854896 
1 1 1   -7    1    5 o   72.160   2.0947   50.595   2.9618   44.776   3.7566   60.155   4.8149   66.851   2.8097   77.469   3.1076 -10.61803 4.189500 
1 1 1   -7    1    6 o  236.710   5.2701  565.442   21.402  575.250   43.476  562.306   24.587  237.155   9.1662  236.264   5.2033 0.8918457 10.54011 
1 1 1   -7    1    7 o  174.000   3.8394  303.924   11.527  306.222   23.202  303.171   13.281  174.157   6.6612  173.844   3.8199 0.3136597 7.678755 
1 1 1   -7    1    8 o  175.378   4.0851  311.690   13.633  303.654   23.001  316.041   16.926  173.423   6.6314  177.334   4.7724 -3.910416 8.170116 
1 1 1   -7    1    9 o  118.043   2.6090  140.042   5.3643  139.032   10.614  140.389   6.2168  117.679   4.5097  118.407   2.6252 -0.7276764 5.218093 
1 1 1   -7    1   10 o  203.691   4.4891  418.038   15.821  418.673   31.656  417.826   18.266  203.384   7.7823  203.999   4.4770 -0.6146240 8.978134 
1 1 1   -7    1   11 o   57.409   1.4283   32.430   1.3964   34.069   2.8976   31.934   1.5936   58.322   2.4841   56.496   1.4104 1.826782 2.856590 
1 1 1   -7    1   12 o  119.781   2.7841  146.347   6.4602  134.792   10.295  153.851   8.2970  115.743   4.4474  123.820   3.3504 -8.076912 5.568199 
1 1 1   -7    1   13 f   33.715   1.3831   11.295   0.8904   11.091   1.1007   11.681   1.5144   33.286   1.6535   34.145   2.2176 -0.8594933 2.766170 
1 1 1   -7    1   14 o   34.526   1.2846   12.261   0.8436   10.821   1.3851   13.109   1.0636   32.862   2.1074   36.189   1.4695 -3.326958 2.569108 
1 1 1   -7    1   15 o   42.367   0.9823   17.860   0.8290   15.795   1.1274   20.290   1.2231   39.717   1.4193   45.018   1.3584 -5.300381 1.964607 
1 1 1   -7    1   16 o   63.531   1.7649   40.508   2.2425   40.508   2.2425  ?   ?    63.531   1.7649  ?   ?       ?      ? 
1 1 1   -7    2    2 o  151.658   3.3440  233.302   8.9110  226.758   17.295  235.667   10.397  150.007   5.7646  153.310   3.3910 -3.302719 6.688004 
1 1 1   -7    2    3 o  122.113   2.7710  143.109   5.5141  161.095   12.365  138.645   6.1605  126.572   4.8847  117.654   2.6181 8.917969 5.542064 
1 1 1   -7    2    4 o   72.556   1.8165   52.702   2.4788   52.791   4.3167   52.659   3.0277   72.583   2.9736   72.530   2.0872 0.5261230E-01 3.633033 
1 1 1   -7    2    5 o   43.853   1.6495   19.229   1.4457   18.440   1.9999   20.092   2.0921   42.912   2.3303   44.793   2.3353 -1.881344 3.299054 
1 1 1   -7    2    6 o  178.331   3.9258  322.440   12.220  316.867   24.013  324.388   14.196  176.926   6.7860  179.735   3.9492 -2.808670 7.851541 
1 1 1   -7    2    7 o  138.625   3.2583  191.391   8.4113  197.547   15.033  188.586   10.149  140.123   5.3641  137.127   3.7005 2.996124 6.516671 
1 1 1   -7    2    8 o  150.650   3.5531  223.693   9.8193  239.600   18.186  217.147   11.666  154.197   5.8969  147.103   3.9652 7.094177 7.106109 
1 1 1   -7    2    9 o  282.661   6.2593  813.678   30.747  806.093   60.867  816.277   35.626  280.706   10.842  284.616   6.2586 -3.910339 12.51855 
1 1 1   -7    2   10 o  142.868   3.3455  204.404   8.9706  206.830   15.720  203.232   10.924  143.386   5.4816  142.350   3.8370 1.035645 6.691048 
1 1 1   -7    2   11 o   92.864   2.0628   88.199   3.4310   82.404   6.3961   90.540   4.0654   90.631   3.5287   95.097   2.1375 -4.465599 4.125583 
1 1 1   -7    2   12 o  103.263   2.3107  106.116   4.1134  108.737   8.3301  105.271   4.7303  104.012   4.0044  102.515   2.3071 1.497131 4.621484 
1 1 1   -7    2   13 o  131.755   2.8744  179.113   6.8531  164.189   12.486  185.548   8.1983  127.537   4.8950  135.973   3.0147 -8.436348 5.748889 
1 1 1   -7    2   14 o  107.534   2.3677  118.211   4.5335  111.832   8.5560  120.701   5.3456  105.353   4.0607  109.715   2.4362 -4.362106 4.735383 
1 1 1   -7    2   16 o   34.722   1.3093   12.081   0.9092   12.081   0.9092  ?   ?    34.722   1.3093  ?   ?       ?      ? 
1 1 1   -7    3    2 o   85.837   1.9859   0.0000   0.0000  ?   ?    73.747   3.4093  ?   ?    85.837   1.9859      ?      ? 
1 1 1   -7    3    3 o   89.302   2.0554   79.441   3.1695   80.826   6.3930   78.990   3.6495   89.771   3.5608   88.832   2.0542 0.9382553 4.110790 
1 1 1   -7    3    4 o  175.479   3.8604  312.821   11.900  304.428   23.103  315.852   13.884  173.561   6.6555  177.397   3.9132 -3.836655 7.720728 
1 1 1   -7    3    5 o  141.088   3.1088  201.867   7.7021  196.309   14.965  203.870   8.9833  139.580   5.3606  142.596   3.1499 -3.015762 6.217531 
1 1 1   -7    3    6 o  138.343   3.0449  194.389   7.4231  187.799   14.321  196.811   8.6802  136.567   5.2432  140.120   3.0974 -3.552643 6.089746 
1 1 1   -7    3    7 o   37.562   1.4558   14.354   0.9874   13.578   1.8229   14.676   1.1746   36.825   2.4751   38.300   1.5335 -1.474480 2.911634 
1 1 1   -7    3    8 o   31.407   1.3867   9.4962   0.8106   10.892   1.4841   8.9026   0.9677   32.985   2.2496   29.829   1.6221 3.156345 2.773473 
1 1 1   -7    3    9 o   71.303   1.6539   52.050   2.1079   48.304   3.9361   53.556   2.4961   69.445   2.8340   73.161   1.7059 -3.715988 3.307776 
1 1 1   -7    3   10 o  111.860   2.4584  127.596   4.8903  120.682   9.2523  130.277   5.7608  109.656   4.2188  114.065   2.5252 -4.408844 4.916800 
1 1 1   -7    3   11 o  175.092   4.1224  304.985   13.346  320.580   24.257  298.214   15.983  177.976   6.8147  172.207   4.6406 5.768600 8.244707 
1 1 1   -7    3   12 o  156.990   3.6531  251.329   11.011  238.579   18.084  258.840   13.880  153.588   5.8871  160.393   4.3269 -6.804565 7.306164 
1 1 1   -7    3   13 o   68.547   1.5622   49.174   2.0047   40.537   3.3265   54.099   2.5121   63.584   2.6158   73.510   1.7087 -9.926861 3.124443 
1 1 1   -7    3   14 o  127.135   2.7542  168.180   6.4249  148.624   11.307  177.505   7.8079  121.303   4.6606  132.966   2.9361 -11.66267 5.508336 
1 1 1   -7    3   16 o   32.775   1.3300   10.858   0.8567   11.183   1.1220   10.403   1.3266   33.382   1.6806   32.168   2.0619 1.213604 2.660050 
1 1 1   -7    3   17 o   5.6540   2.2968   0.1291   0.4074   0.1291   0.4074  ?   ?    5.6540   2.2968  ?   ?       ?      ? 
1 1 1   -7    4    1 o  100.872   3.9481  102.177   7.9650  102.177   7.9650  ?   ?   100.872   3.9481  ?   ?       ?      ? 
1 1 1   -7    4    2 o  148.828   5.7479   0.0000   0.0000  ?   ?   223.323   17.109  ?   ?   148.828   5.7479      ?      ? 
1 1 1   -7    4    3 o   90.352   2.0332   84.916   3.3797   73.523   5.8887   90.512   4.1271   85.621   3.4388   95.083   2.1703 -9.461334 4.066360 
1 1 1   -7    4    4 o  227.769   5.0640  523.043   19.809  530.690   40.165  520.585   22.771  228.105   8.8041  227.432   5.0062 0.6736298 10.12790 
1 1 1   -7    4    5 o   68.839   1.6922   45.386   1.9152   51.151   4.2455   43.914   2.1459   71.434   2.9716   66.244   1.6197 5.190140 3.384408 
1 1 1   -7    4    6 o  124.653   2.9689  151.382   6.7062  166.974   12.771  145.445   7.8802  128.854   4.9555  120.452   3.2711 8.401588 5.937745 
1 1 1   -7    4    7 o   73.708   1.7089   56.047   2.2802   50.439   4.1341   58.499   2.7337   70.957   2.9131   76.459   1.7877 -5.501602 3.417889 
1 1 1   -7    4    8 o   84.957   1.9225   73.262   2.8751   70.243   5.5483   74.370   3.3617   83.711   3.3140   86.202   1.9499 -2.491577 3.845037 
1 1 1   -7    4    9 o   36.859   1.3237   14.329   0.8528   12.062   1.6048   15.222   1.0067   34.711   2.3116   39.008   1.2903 -4.297523 2.647373 
1 1 1   -7    4   10 o  102.478   2.2429  108.594   4.1928   96.886   7.4823  113.953   5.0623   98.273   3.8069  106.682   2.3726 -8.409401 4.485707 
1 1 1   -7    4   11 o   56.162   1.3669   33.258   1.4282   26.470   2.3709   37.124   1.7893   51.412   2.3058   60.912   1.4687 -9.499985 2.733859 
1 1 1   -7    4   12 o   90.205   2.1695   80.413   3.6241   84.849   6.5787   78.480   4.3424   91.912   3.5788   88.498   2.4534 3.414452 4.338983 
1 1 1   -7    4   13 o   20.309   1.9611   3.9559   0.7694   4.8366   1.3099   3.4921   0.9506   21.955   2.9831   18.664   2.5467 3.290663 3.922298 
1 1 1   -7    4   14 o  112.884   2.4643  131.751   5.0369  119.475   9.1409  137.104   6.0360  108.858   4.1985  116.910   2.5815 -8.051758 4.928662 
1 1 1   -7    4   15 o   34.604   2.5669   0.0000   0.0000  ?   ?    12.028   1.7765  ?   ?    34.604   2.5669      ?      ? 
1 1 1   -7    4   16 o   7.2315   2.3473  -0.6153   0.6948  -0.5511   0.8163  -0.7841   1.3235   6.3122   2.8813   8.1508   3.7063 -1.838568 4.694508 
1 1 1   -7    4   17 o   23.553   1.6073   6.0269   0.6397   6.4611   0.7461   4.8211   1.2433   25.355   1.4712   21.751   2.8581 3.604082 3.214579 
1 1 1   -7    5    1 o   41.390   1.8246   17.147   1.5104   17.147   1.5104  ?   ?    41.390   1.8246  ?   ?       ?      ? 
1 1 1   -7    5    3 o  125.424   3.4371  156.369   8.5411  145.035   11.192  172.173   13.216  120.081   4.6604  130.767   5.0533 -10.68635 6.874250 
1 1 1   -7    5    4 o  108.542   4.2407  118.392   9.2059  118.392   9.2059  ?   ?   108.542   4.2407  ?   ?       ?      ? 
1 1 1   -7    5    5 o  291.631   6.5580  858.116   32.457  889.641   67.210  848.528   37.066  293.458   11.451  289.805   6.3949 3.652435 13.11609 
1 1 1   -7    5    6 o  220.120   5.1300  494.529   21.610  473.753   35.833  506.404   27.091  216.078   8.2917  224.162   6.0428 -8.083847 10.26006 
1 1 1   -7    5    7 o  301.516   6.6821  934.798   35.309  909.136   68.634  944.034   41.175  297.273   11.544  305.759   6.7333 -8.485474 13.36410 
1 1 1   -7    5    8 o   99.704   2.1891  103.288   4.0193   89.769   6.9995  109.939   4.9094   94.615   3.6990  104.794   2.3424 -10.17885 4.378284 
1 1 1   -7    5    9 o  147.249   3.2371  219.705   8.3769  213.823   16.261  221.829   9.7735  145.733   5.5791  148.764   3.2849 -3.031372 6.474297 
1 1 1   -7    5   10 o   41.913   1.3735   17.734   1.1007   17.063   1.8328   18.113   1.3767   41.281   2.2199   42.545   1.6179 -1.263519 2.746933 
1 1 1   -7    5   11 o   76.504   1.7368   59.970   2.3910   55.514   4.4126   61.822   2.8448   74.417   2.9648   78.592   1.8099 -4.174759 3.473570 
1 1 1   -7    5   12 o  210.852   4.5742  466.001   17.664  412.484   31.161  491.341   21.442  200.965   7.7528  220.740   4.8569 -19.77533 9.148490 
1 1 1   -7    5   13 o   86.062   2.0301   75.156   3.4491   62.600   4.9510   86.995   4.8076   78.972   3.1347   93.153   2.5805 -14.18077 4.060205 
1 1 1   -7    5   14 o   97.483   2.1392   98.498   3.8005   87.819   6.7891  103.372   4.5865   93.417   3.6338  101.548   2.2583 -8.131058 4.278336 
1 1 1   -7    5   15 o  113.854   3.1300  129.850   7.0562  120.744   9.2306  142.652   10.945  109.180   4.2272  118.527   4.6171 -9.346725 6.259923 
1 1 1   -7    5   16 o   55.353   1.6957   29.830   1.8183   26.937   2.2614   35.121   3.0585   51.725   2.1860   58.981   2.5928 -7.256607 3.391319 
1 1 1   -7    5   17 o   53.943   1.6466   29.344   1.7549   28.611   2.2967   30.372   2.7203   53.187   2.1590   54.699   2.4866 -1.511761 3.293116 
1 1 1   -7    5   18 o   7.3892   3.3236   0.0000   0.0000  ?   ?   -0.4348   1.0295  ?   ?    7.3892   3.3236      ?      ? 
1 1 1   -7    6    1 o   81.028   1.6569   65.610   2.6813   68.093   3.9216   63.430   3.6742   82.463   2.3778   79.593   2.3081 2.870270 3.313803 
1 1 1   -7    6    2 o  117.258   3.2241  137.452   7.5289  146.427   11.295  130.275   10.100  120.667   4.6801  113.849   4.4357 6.817467 6.448166 
1 1 1   -7    6    3 o   41.873   1.7958   17.152   1.4846   15.036   1.9213   20.287   2.3388   38.745   2.4795   45.001   2.5985 -6.256493 3.591675 
1 1 1   -7    6    4 o  173.033   4.7014  302.235   16.251  293.628   22.335  311.916   23.688  170.446   6.5520  175.619   6.7441 -5.172485 9.402744 
1 1 1   -7    6    5 o   72.486   1.5240   52.525   2.2075   50.894   3.0469   54.326   3.2027   71.304   2.1365   73.668   2.1738 -2.363266 3.047963 
1 1 1   -7    6    6 o  117.550   2.7788  138.481   6.1647  138.189   7.5541  139.063   10.666  117.427   3.2165  117.672   4.5322 -0.2453156 5.557636 
1 1 1   -7    6    7 f   83.391   1.9295   69.360   2.7725   70.243   5.6040   69.073   3.1903   83.706   3.3474   83.076   1.9201 0.6303558 3.859005 
1 1 1   -7    6    8 o  123.493   2.7510  151.359   5.7937  156.020   11.938  149.924   6.6264  124.629   4.7895  122.356   2.7078 2.273521 5.501959 
1 1 1   -7    6    9 o  125.641   2.7838  158.256   6.0519  158.557   12.121  158.156   6.9849  125.621   4.8243  125.661   2.7793 -0.3962708E-01 5.567643 
1 1 1   -7    6   10 o  208.225   4.6232  435.109   16.463  444.975   33.667  432.008   18.874  209.168   8.0479  207.283   4.5527 1.884613 9.246380 
1 1 1   -7    6   11 o   31.326   1.4866   11.353   0.7760   6.8510   1.4045   13.332   0.9310   26.147   2.6859   36.504   1.2752 -10.35685 2.973228 
1 1 1   -7    6   12 o  114.036   2.4793  135.250   5.2000  118.392   9.0914  143.447   6.3393  108.458   4.1912  119.615   2.6499 -11.15666 4.958617 
1 1 1   -7    6   13 o  166.959   3.7014  281.857   10.740  281.591   21.324  281.947   12.431  166.461   6.4050  167.457   3.7118 -0.9960175 7.402780 
1 1 1   -7    6   14 o  113.020   2.5034  129.868   4.9876  125.788   9.6205  131.367   5.8327  111.617   4.3096  114.423   2.5487 -2.805222 5.006860 
1 1 1   -7    6   15 o   15.985   2.5568   1.2128   1.0067  -0.8797   1.2065   6.0093   1.8266   7.5908   3.4807   24.380   3.7462 -16.78902 5.113625 
1 1 1   -7    6   16 o   63.729   1.8807   40.276   2.3539   37.257   3.0109   45.024   3.7752   60.759   2.4777   66.699   2.8300 -5.940853 3.761374 
1 1 1   -7    6   17 o   29.509   1.5947   8.7229   0.8356   8.6148   0.9757   9.0202   1.6184   29.252   1.6677   29.766   2.7185 -0.5139542 3.189311 
1 1 1   -7    6   18 o   18.734   3.5116   0.0000   0.0000  ?   ?    3.7690   1.2672  ?   ?    18.734   3.5116      ?      ? 
1 1 1   -7    7    1 o  111.934   2.1851  125.475   4.8897  127.915   7.0384  123.198   6.7982  112.984   3.1148  110.885   3.0654 2.098961 4.370200 
1 1 1   -7    7    2 o  150.712   2.8950  227.977   8.7261  227.137   12.288  228.832   12.394  150.434   4.0841  150.991   4.1042 -0.5575256 5.790033 
1 1 1   -7    7    3 o  185.905   5.0491  345.727   18.612  378.136   28.673  322.128   24.467  193.269   7.4179  178.542   6.8520 14.72687 10.09826 
1 1 1   -7    7    4 o  117.815   2.8122  137.120   6.1173  133.793   7.3119  144.880   11.168  115.544   3.1641  120.086   4.6499 -4.541641 5.624326 
1 1 1   -7    7    5 o  167.683   4.5484  282.717   15.218  271.441   20.677  296.042   22.478  164.076   6.3010  171.290   6.5613 -7.214386 9.096891 
1 1 1   -7    7    6 f   77.868   2.2635   58.441   3.4378   50.903   4.3167   71.512   5.6844   71.275   3.0282   84.460   3.3651 -13.18530 4.527043 
1 1 1   -7    7    8 o  145.432   2.8046  208.803   8.0567  191.963   10.450  233.479   12.650  138.342   3.7770  152.523   4.1470 -14.18092 5.609204 
1 1 1   -7    7    9 o  134.254   2.9761  180.463   6.8918  181.765   13.885  180.037   7.9389  134.452   5.1634  134.057   2.9610 0.3947601 5.952184 
1 1 1   -7    7   10 o  119.585   2.6210  146.849   5.6273  135.844   10.419  151.382   6.6864  116.251   4.4812  122.920   2.7198 -6.668694 5.242000 
1 1 1   -7    7   11 o   91.695   2.0678   84.608   3.3045   83.673   6.5261   84.930   3.8321   91.294   3.5742   92.096   2.0805 -0.8026123 4.135640 
1 1 1   -7    7   12 o  135.155   2.9382  189.518   7.2377  169.790   12.941  198.499   8.7310  129.681   4.9895  140.628   3.1043 -10.94670 5.876338 
1 1 1   -7    7   13 o  116.618   3.2047  133.778   7.3246  121.301   9.3080  154.070   11.870  109.717   4.2418  123.520   4.8050 -13.80241 6.409408 
1 1 1   -7    7   14 o   47.060   1.7875   20.468   1.5851   17.381   1.8944   27.676   2.8948   41.628   2.2754   52.492   2.7574 -10.86406 3.574982 
1 1 1   -7    7   15 o   39.796   1.7810   13.532   1.3029   9.9485   1.5231   23.307   2.5154   31.460   2.4207   48.132   2.6131 -16.67224 3.561993 
1 1 1   -7    7   16 o   32.522   1.7170   10.748   1.0455   10.889   1.2768   10.459   1.8214   32.903   1.9402   32.141   2.8334 0.7621117 3.434056 
1 1 1   -7    7   17 o   17.902   2.4913   3.5003   0.7079   3.6019   0.7946   3.1099   1.5577   18.879   2.1046   16.926   4.5164 1.953342 4.982645 
1 1 1   -7    7   18 o   10.718   2.4272   1.2745   0.5871   1.5633   0.6557   0.1064   1.3188   12.098   2.7685   9.3385   3.9877 2.759837 4.854498 
1 1 1   -7    7   19 o   10.636   3.7391   0.0000   0.0000  ?   ?    1.1517   0.9890  ?   ?    10.636   3.7391      ?      ? 
1 1 1   -7    8    1 o  209.944   4.0189  443.778   16.874  444.991   23.947  442.583   23.782  210.225   5.6956  209.662   5.6714 0.5634460 8.037719 
1 1 1   -7    8    2 o  122.321   2.3710  149.864   5.7970  146.908   8.0331  153.077   8.3740  121.066   3.3177  123.576   3.3882 -2.509544 4.742019 
1 1 1   -7    8    3 o   73.797   1.9197   51.833   2.5392   48.738   2.9500   60.681   4.9882   69.780   2.1138   77.815   3.2052 -8.034691 3.839420 
1 1 1   -7    8    4 o   52.511   1.5865   27.259   1.5221   28.447   2.8236   26.772   1.8071   53.296   2.6490   51.726   1.7468 1.570847 3.173099 
1 1 1   -7    8    5 o   87.068   2.4739   75.910   4.3080   75.910   4.3080  ?   ?    87.068   2.4739  ?   ?       ?      ? 
1 1 1   -7    8    6 o   37.376   1.8014   14.112   1.3140   13.405   2.0729   14.587   1.6988   36.580   2.8334   38.172   2.2252 -1.591686 3.602741 
1 1 1   -7    8    7 o  129.618   3.5278  167.993   9.1080  177.681   13.640  160.197   12.235  132.956   5.1296  126.280   4.8445 6.675743 7.055618 
1 1 1   -7    8    8 o  219.018   5.9483  485.682   26.004  505.316   38.247  468.802   35.462  223.062   8.5731  214.975   8.2479 8.087555 11.89651 
1 1 1   -7    8    9 o  197.980   7.6071  397.631   30.121  397.631   30.121  ?   ?   197.980   7.6071  ?   ?       ?      ? 
1 1 1   -7    8   10 o   74.809   1.7359   57.930   2.3440   51.615   4.2579   60.676   2.8077   71.758   2.9668   77.860   1.8031 -6.102180 3.471769 
1 1 1   -7    8   11 o  144.510   3.2003  210.577   8.0191  209.646   15.973  210.891   9.2723  144.048   5.5445  144.972   3.1980 -0.9237976 6.400624 
1 1 1   -7    8   12 o   73.354   1.7256   54.778   2.2301   52.141   4.2888   55.756   2.6108   72.084   2.9749   74.625   1.7493 -2.541397 3.451102 
1 1 1   -7    8   13 o   83.936   2.0280   71.957   3.3320   63.435   5.0810   78.387   4.4135   79.461   3.1972   88.411   2.4960 -8.949547 4.056090 
1 1 1   -7    8   14 o   73.960   2.1811   53.944   3.1666   49.789   4.0444   60.527   5.0903   70.381   2.8732   77.539   3.2824 -7.158539 4.362288 
1 1 1   -7    8   15 o   52.253   1.4316   28.200   1.4500   23.363   2.2209   31.795   1.9144   48.202   2.3037   56.303   1.7001 -8.100586 2.863109 
1 1 1   -7    8   16 o   11.469   3.1307   0.8829   0.9603   0.7612   1.1573   1.1520   1.7208   10.354   3.9725   12.583   4.8397 -2.229750 6.261322 
1 1 1   -7    8   17 o   24.617   1.7681   5.9439   0.7930   5.6628   0.9342   6.6684   1.4999   23.682   1.9724   25.551   2.9350 -1.868795 3.536181 
1 1 1   -7    8   18 o   15.293   2.4801   2.8111   0.6457   3.0659   0.7244   1.8260   1.4244   17.350   2.0877   13.237   4.4994 4.112659 4.960100 
1 1 1   -7    8   19 o   6.2010   2.0342  -0.4927   0.5517  -0.3500   0.6508  -0.8575   1.0403   5.7051   2.5955   6.6968   3.1330 -0.9917593 4.068407 
1 1 1   -7    8   20 o   7.9456   3.3288   0.0000   0.0000  ?   ?    0.2994   0.8900  ?   ?    7.9456   3.3288      ?      ? 
1 1 1   -7    9    1 o   98.623   1.9735   97.351   3.8903   99.792   5.6193   95.104   5.3913   99.808   2.8151   97.438   2.7665 2.369370 3.946939 
1 1 1   -7    9    2 o  157.227   3.0243  247.792   9.4987  240.268   13.051  256.267   13.851  154.702   4.2182  159.752   4.3351 -5.050110 6.048607 
1 1 1   -7    9    3 o  108.286   2.1304  116.252   4.5785  108.096   6.0388  127.280   7.0219  103.873   2.9068  112.698   3.1153 -8.825401 4.260853 
1 1 1   -7    9    4 o  138.563   5.3374   0.0000   0.0000  ?   ?   193.215   14.791  ?   ?   138.563   5.3374      ?      ? 
1 1 1   -7    9    5 f   60.808   2.8141   37.040   3.4224   37.040   3.4224  ?   ?    60.808   2.8141  ?   ?       ?      ? 
1 1 1   -7    9    6 o  126.936   2.9897  163.784   7.3061  153.637   11.889  169.941   9.2614  123.671   4.8066  130.201   3.5566 -6.529221 5.979329 
1 1 1   -7    9    7 o  112.188   2.1866  126.118   4.9059  126.737   6.9720  125.510   6.9046  112.460   3.0997  111.916   3.0847 0.5445023 4.373103 
1 1 1   -7    9    8 o   80.217   1.6329   64.411   2.6195   64.801   3.7363   64.034   3.6736   80.455   2.3220   79.978   2.2966 0.4764099 3.265887 
1 1 1   -7    9    9 o   98.368   2.7298   96.950   5.3706   96.950   5.3706  ?   ?    98.368   2.7298  ?   ?       ?      ? 
1 1 1   -7    9   10 o  174.492   4.7422  307.353   16.505  294.464   22.373  322.746   24.449  170.540   6.5593  178.443   6.8506 -7.902679 9.484501 
1 1 1   -7    9   11 o  177.388   6.8259   0.0000   0.0000  ?   ?   319.961   24.217  ?   ?   177.388   6.8259      ?      ? 
1 1 1   -7    9   12 o  112.050   3.0408   0.0000   0.0000  ?   ?   125.994   6.8143  ?   ?   112.050   3.0408      ?      ? 
1 1 1   -7    9   13 o   47.119   1.3858   0.0000   0.0000  ?   ?    22.222   1.3059  ?   ?    47.119   1.3858      ?      ? 
1 1 1   -7    9   14 o   17.030   4.2711   3.0505   1.4534   3.0505   1.4534  ?   ?    17.030   4.2711  ?   ?       ?      ? 
1 1 1   -7    9   15 f   87.623   1.9688   79.802   3.1186   72.007   5.6628   83.195   3.7363   84.272   3.3598   90.975   2.0535 -6.702881 3.937658 
1 1 1   -7    9   16 o   80.063   2.3208   65.216   3.6996   62.847   4.9665   68.170   5.5452   78.496   3.1636   81.630   3.3965 -3.134239 4.641599 
1 1 1   -7    9   17 o   31.010   1.7211   9.0376   0.9735   8.0888   1.1366   11.650   1.8860   28.273   2.0100   33.746   2.7944 -5.473532 3.442239 
1 1 1   -7    9   18 o   21.736   1.8570   4.6256   0.7164   4.3353   0.8281   5.4895   1.4284   20.609   2.0090   22.863   3.1237 -2.254774 3.713991 
1 1 1   -7    9   19 o   10.134   2.4081   1.0854   0.5859   1.3083   0.7408   0.7130   0.9574   10.925   3.1919   9.3434   3.6066 1.581210 4.816173 
1 1 1   -7    9   20 o   7.9489   3.4406   0.0000   0.0000  ?   ?    0.1333   1.0063  ?   ?    7.9489   3.4406      ?      ? 
1 1 1   -7   10    1 o  164.163   3.1450  269.172   10.284  285.326   15.400  256.168   13.817  168.568   4.5677  159.758   4.3244 8.810974 6.290044 
1 1 1   -7   10    2 o  178.972   3.4377  321.766   12.301  326.506   17.670  317.308   17.135  180.244   4.9017  177.701   4.8212 2.542557 6.875340 
1 1 1   -7   10    3 o   84.534   1.7298   70.236   2.8878   63.759   3.7405   79.792   4.5436   79.803   2.3436   89.265   2.5450 -9.462234 3.459697 
1 1 1   -7   10    4 o   45.747   1.7651   21.805   1.5251   24.043   1.9292   18.078   2.4901   49.014   1.9680   42.480   2.9308 6.533512 3.530296 
1 1 1   -7   10    5 o   85.035   2.4472   72.461   4.1613   74.111   5.9320   70.862   5.8391   85.988   3.4493   84.081   3.4723 1.907341 4.894363 
1 1 1   -7   10    6 o  124.746   3.4352   0.0000   0.0000  ?   ?   156.009   8.5704  ?   ?   124.746   3.4352      ?      ? 
1 1 1   -7   10    7 o  133.173   2.5653  177.665   6.8281  173.694   9.4548  181.995   9.8716  131.622   3.5916  134.724   3.6636 -3.101273 5.130503 
1 1 1   -7   10    8 o   46.883   1.2617   22.001   1.1827   21.868   1.6903   22.129   1.6555   46.743   1.8081   47.023   1.7603 -0.2801399 2.523414 
1 1 1   -7   10    9 o   89.495   1.8002   75.710   3.0942   65.222   3.7863   96.798   5.3691   80.701   2.3458   98.289   2.7313 -17.58720 3.600396 
1 1 1   -7   10   10 o   49.959   1.2762   25.005   1.2741   24.272   1.8204   25.708   1.7839   49.240   1.8485   50.678   1.7601 -1.438793 2.552391 
1 1 1   -7   10   12 o   84.667   1.6993   69.889   2.8208   62.591   3.5844   81.763   4.5717   79.030   2.2677   90.304   2.5313 -11.27337 3.398515 
1 1 1   -7   10   13 o   39.201   1.4816   16.241   0.9848   13.810   1.9445   17.080   1.1421   37.095   2.6210   41.307   1.3825 -4.211613 2.963272 
1 1 1   -7   10   14 o  133.441   3.1208  183.646   8.1355  164.622   12.542  197.467   10.690  127.135   4.9324  139.748   3.8247 -12.61308 6.241529 
1 1 1   -7   10   17 o   9.3275   2.6964   0.2221   0.7010  -0.0261   0.8033   1.0143   1.4355   7.1899   3.0925   11.465   4.4181 -4.275182 5.392900 
1 1 1   -7   10   18 o   10.019   2.5657   0.8248   0.7775   1.6054   0.9104  -1.2789   1.4946   12.113   3.5382   7.9245   3.7165 4.188044 5.131442 
1 1 1   -7   10   19 o   9.6881   2.4573   0.9620   0.6224   1.2520   0.7699   0.4147   1.0577   10.597   3.2906   8.7796   3.6504 1.816950 4.914551 
1 1 1   -7   10   20 o   6.3062   2.0314  -0.3231   0.5546  -0.1495   0.6919  -0.6350   0.9274   6.2086   2.7604   6.4037   2.9811 -0.1950626 4.062891 
1 1 1   -7   11    1 o  139.955   2.7189  196.385   7.6066  193.281   10.562  199.730   10.964  138.811   3.8044  141.098   3.8853 -2.287109 5.437720 
1 1 1   -7   11    2 o  109.174   3.0557   0.0000   0.0000  ?   ?   119.415   6.6720  ?   ?   109.174   3.0557      ?      ? 
1 1 1   -7   11    3 o  164.117   3.1464  270.412   10.328  270.403   14.587  270.421   14.624  164.116   4.4441  164.119   4.4554 -0.3616333E-02 6.292873 
1 1 1   -7   11    4 o  125.982   2.4428  158.460   6.1355  151.465   8.2890  166.937   9.1250  122.927   3.3715  129.037   3.5358 -6.110397 4.885572 
1 1 1   -7   11    5 o   14.750   2.9151   2.2461   0.8922   2.2121   1.3068   2.2758   1.2212   14.683   4.2231   14.817   4.0194 -0.1339884 5.830164 
1 1 1   -7   11    6 o  141.613   5.4759   0.0000   0.0000  ?   ?   201.755   15.509  ?   ?   141.613   5.4759      ?      ? 
1 1 1   -7   11    7 o  143.608   3.3642  208.719   9.2085  202.714   15.472  212.012   11.459  141.877   5.4526  145.338   3.9422 -3.460968 6.728447 
1 1 1   -7   11    8 o   57.309   1.3769   32.713   1.5736   35.020   2.3371   30.799   2.1284   59.148   1.9756   55.471   1.9185 3.676979 2.753818 
1 1 1   -7   11    9 o   71.029   1.4968   50.509   2.1262   49.781   2.9860   51.257   3.0281   70.510   2.1175   71.547   2.1161 -1.037209 2.993606 
1 1 1   -7   11   10 o   60.358   1.3892   36.413   1.6749   37.784   2.4441   35.200   2.2997   61.426   1.9895   59.290   1.9394 2.135952 2.778333 
1 1 1   -7   11   11 o   40.302   1.2869   15.965   1.0213   12.483   1.3553   20.542   1.5536   35.306   1.9193   45.297   1.7149 -9.991138 2.573791 
1 1 1   -7   11   12 o   75.439   1.5634   56.949   2.3563   55.163   3.2441   58.942   3.4283   74.191   2.1863   76.686   2.2353 -2.495132 3.126711 
1 1 1   -7   11   13 o   61.967   1.3788   38.461   1.7081   37.572   2.3726   39.417   2.4609   61.226   1.9376   62.709   1.9622 -1.483089 2.757622 
1 1 1   -7   11   14 o   65.212   1.5642   44.751   1.9032   36.483   3.1656   49.431   2.3817   60.210   2.6288   70.214   1.6960 -10.00464 3.128437 
1 1 1   -7   11   15 o   8.8798   2.4008  -0.5082   0.5398   1.7839   1.2975  -0.9879   0.5936   13.312   4.2915   4.4476   2.1535 8.864412 4.801507 
1 1 1   -7   11   16 o   27.641   2.1531   7.1293   1.1081   6.0836   1.3096   9.7659   2.0794   24.453   2.6776   30.828   3.3726 -6.375071 4.306296 
1 1 1   -7   11   17 o   14.432   2.8967   2.4827   0.8757   2.9409   1.0063   1.0530   1.7774   16.610   3.1436   12.253   4.8663 4.356770 5.793371 
1 1 1   -7   11   18 o   12.342   2.7247   1.7719   0.7703   2.1846   0.8915   0.5554   1.5305   14.120   3.2261   10.564   4.3917 3.555440 5.449301 
1 1 1   -7   11   20 o   5.8008   1.9566  -0.9103   0.6079  -0.7229   0.7492  -1.2718   1.0403   5.5038   2.5934   6.0977   2.9304 -0.5938821 3.913174 
1 1 1   -7   12    2 o  215.387   4.1102  467.169   17.705  464.625   24.911  469.766   25.169  214.798   5.7987  215.976   5.8267 -1.177811 8.220470 
1 1 1   -7   12    3 o   85.749   1.7624   73.434   3.0173   70.517   4.1224   76.800   4.4283   83.921   2.4561   87.576   2.5283 -3.655434 3.524862 
1 1 1   -7   12    4 o   34.097   1.8371   11.102   1.1860   13.309   2.1138   10.087   1.4327   36.450   2.8996   31.744   2.2566 4.705910 3.674204 
1 1 1   -7   12    5 o  104.255   2.0512  108.822   4.2754  107.005   5.9521  110.760   6.1452  103.357   2.8794  105.152   2.9220 -1.795105 4.102355 
1 1 1   -7   12    6 o   97.800   1.9486   95.600   3.8049   92.203   5.1999   99.515   5.5824   95.937   2.7101   99.663   2.8006 -3.725365 3.897191 
1 1 1   -7   12    7 o  111.493   2.7500  115.656   5.2848  107.703   6.0000  143.178   11.162  103.667   2.8939  119.318   4.6772 -15.65130 5.500054 
1 1 1   -7   12    8 o   26.172   1.9596   6.4319   0.9799   8.3673   1.7254   5.5105   1.1906   28.890   2.9862   23.453   2.5382 5.436987 3.919152 
1 1 1   -7   12    9 o  109.650   2.1452  120.530   4.7028  118.198   6.5479  123.015   6.7586  108.557   3.0159  110.743   3.0515 -2.185837 4.290374 
1 1 1   -7   12   10 o   43.950   1.3363   19.367   1.1717   17.750   1.6524   21.004   1.6618   42.099   1.9625   45.801   1.8142 -3.701912 2.672587 
1 1 1   -7   12   11 o   70.921   1.5035   50.308   2.1307   48.455   2.9397   52.359   3.0928   69.548   2.1134   72.294   2.1390 -2.745743 3.006986 
1 1 1   -7   12   12 o   90.547   1.8071   81.999   3.2654   78.727   4.4443   85.839   4.8138   88.595   2.5082   92.499   2.6021 -3.904633 3.614123 
1 1 1   -7   12   13 o   89.197   1.7849   78.759   3.1523   72.282   4.1197   87.907   4.8964   84.851   2.4276   93.544   2.6172 -8.692787 3.569724 
1 1 1   -7   12   14 o   13.475   2.6578   1.9190   0.7442   1.6517   1.1424   2.1161   0.9810   12.783   4.0161   14.167   3.4823 -1.384209 5.315616 
1 1 1   -7   12   15 o   8.6043   2.5098   0.1748   0.5412   0.7328   1.3260   0.0632   0.5929   10.749   4.2239   6.4592   2.7120 4.290177 5.019565 
1 1 1   -7   12   16 o   34.544   1.3552   12.428   0.8727   10.914   1.4884   13.221   1.0773   32.827   2.2671   36.261   1.4855 -3.434448 2.710389 
1 1 1   -7   12   17 f   31.652   1.8663   10.039   1.0816   9.6669   1.2823   10.957   2.0132   30.824   2.0801   32.479   3.0993 -1.654978 3.732571 
1 1 1   -7   12   18 o   9.8305   2.8617   0.6062   0.8610   0.8476   1.0010  -0.0798   1.6877   9.8080   3.7145   9.8529   4.3543 -0.4489517E-01 5.723419 
1 1 1   -7   12   19 o   30.644   1.7401   9.9133   1.0365   9.8433   1.3198   10.026   1.6744   30.703   2.1493   30.586   2.7372 0.1166325 3.480148 
1 1 1   -7   12   20 o   6.5948   2.1644  -0.5719   0.6453  -0.7259   0.7974  -0.2796   1.0985   5.6858   2.6781   7.5038   3.4009 -1.817937 4.328818 
1 1 1   -7   13    1 o  142.403   2.7502  203.395   7.8279  208.051   11.313  199.120   10.842  143.959   3.9293  140.847   3.8490 3.112701 5.500379 
1 1 1   -7   13    2 o  146.699   2.8293  215.074   8.2737  226.957   12.319  205.309   11.167  150.362   4.0965  143.036   3.9036 7.325378 5.658535 
1 1 1   -7   13    3 o   80.973   1.7017   65.647   2.7557   65.221   3.8767   66.082   3.9180   80.707   2.4017   81.238   2.4114 -0.5301056 3.403403 
1 1 1   -7   13    4 o  152.496   3.6028  232.028   10.240  239.414   18.266  228.644   12.366  154.085   5.9273  150.908   4.0972 3.177704 7.205542 
1 1 1   -7   13    5 o  238.929   4.5706  576.468   21.822  562.452   30.108  591.978   31.672  235.906   6.3813  241.952   6.5452 -6.046371 9.141133 
1 1 1   -7   13    6 o   32.134   2.1760   0.0000   0.0000  ?   ?    10.339   1.3985  ?   ?    32.134   2.1760      ?      ? 
1 1 1   -7   13    7 o   51.347   1.3728   26.292   1.4067   27.950   2.0741   24.879   1.9143   52.840   1.9626   49.853   1.9199 2.986935 2.745506 
1 1 1   -7   13    8 o  113.421   2.7869  121.329   5.5314  113.670   6.3350  145.901   11.347  106.469   2.9750  120.373   4.7134 -13.90355 5.573733 
1 1 1   -7   13    9 f  108.676   2.6298  116.322   5.2581  124.766   9.6917  112.800   6.2595  111.314   4.3533  106.038   2.9515 5.275261 5.259536 
1 1 1   -7   13   10 o  195.904   3.7558  387.933   14.715  387.027   20.769  388.846   20.853  195.676   5.3070  196.131   5.3160 -0.4555511 7.511589 
1 1 1   -7   13   11 o  122.374   2.3745  150.473   5.8103  148.455   8.1167  152.595   8.3213  121.536   3.3392  123.212   3.3768 -1.676155 4.749022 
1 1 1   -7   13   12 o   39.140   1.3423   15.305   1.0439   15.747   1.5781   14.961   1.3919   39.636   1.9907   38.643   1.8010 0.9936295 2.684545 
1 1 1   -7   13   13 o   49.174   1.3018   24.178   1.2784   22.951   1.7508   25.579   1.8709   47.843   1.8298   50.506   1.8522 -2.663410 2.603590 
1 1 1   -7   13   14 o   17.683   2.2587   3.4057   0.7522   2.2408   1.1177   4.3699   1.0169   14.551   3.7999   20.815   2.4427 -6.264462 4.517311 
1 1 1   -7   13   15 o   52.891   1.3973   29.299   1.3432   25.554   2.3932   31.022   1.6229   50.221   2.3827   55.560   1.4605 -5.338909 2.794677 
1 1 1   -7   13   16 o   41.131   1.3426   16.939   1.0397   17.616   1.8214   16.611   1.2663   41.660   2.1860   40.602   1.5594 1.058456 2.685210 
1 1 1   -7   13   17 o   23.088   2.2917   5.4426   0.9626   5.1955   1.1353   6.0743   1.8152   22.421   2.5319   23.756   3.8205 -1.334839 4.583344 
1 1 1   -7   13   18 o   33.570   1.8034   11.823   1.1551   12.000   1.4420   11.505   1.9297   34.141   2.1118   32.999   2.9238 1.142262 3.606714 
1 1 1   -7   13   19 o   19.143   2.5378   4.2577   0.9067   4.3167   1.1329   4.1527   1.5122   19.899   2.8465   18.386   4.2023 1.512802 5.075635 
1 1 1   -7   14    1 o  130.442   2.5468  169.915   6.6215  161.529   8.9270  180.173   9.8728  126.890   3.5176  133.993   3.6841 -7.102638 5.093700 
1 1 1   -7   14    2 o  259.895   4.9836  683.729   25.892  671.177   35.959  697.243   37.312  257.449   6.9838  262.340   7.1115 -4.891174 9.967233 
1 1 1   -7   14    3 o   45.128   1.5039   20.412   1.3557   19.347   1.9250   21.460   1.9096   43.957   2.1896   46.299   2.0622 -2.341805 3.007828 
1 1 1   -7   14    4 o   80.076   1.7290   64.221   2.7690   63.990   3.9097   64.453   3.9223   79.932   2.4456   80.221   2.4447 -0.2883072 3.457958 
1 1 1   -7   14    5 o   74.825   1.6283   55.818   2.4274   58.785   3.6274   53.412   3.2667   76.615   2.3673   73.036   2.2364 3.578964 3.256589 
1 1 1   -7   14    6 o   50.509   1.4143   25.462   1.4262   26.870   2.0942   24.244   1.9476   51.806   2.0212   49.211   1.9788 2.594994 2.828582 
1 1 1   -7   14    7 o   81.441   1.7210   66.307   2.7990   63.977   3.8340   68.968   4.0959   79.914   2.3988   82.968   2.4683 -3.054352 3.441957 
1 1 1   -7   14    8 o   37.792   1.4998   14.306   1.1333   13.851   1.5980   14.767   1.6075   37.186   2.1487   38.397   2.0932 -1.211597 2.999692 
1 1 1   -7   14    9 o   94.849   1.9119   90.126   3.6238   92.442   5.2561   88.027   5.0028   96.005   2.7374   93.692   2.6698 2.313606 3.823792 
1 1 1   -7   14   10 o  174.711   4.7874  310.771   16.717  304.613   23.146  317.486   24.170  172.940   6.6919  176.481   6.8479 -3.540833 9.574736 
1 1 1   -7   14   11 o   77.742   1.6517   59.383   2.5373   53.071   3.2917   68.624   3.9829   72.760   2.2620   82.724   2.4074 -9.963730 3.303337 
1 1 1   -7   14   12 o   22.157   2.1832   5.1868   0.9041   4.1748   1.3978   5.9148   1.1855   20.041   3.6198   24.273   2.4420 -4.231485 4.366477 
1 1 1   -7   14   13 o   23.278   3.0009   5.7592   1.1096   5.8590   1.2508   5.3905   2.4044   24.120   2.5928   22.436   5.4127 1.684311 6.001706 
1 1 1   -7   14   14 o   49.845   1.2762   24.950   1.2715   23.881   1.7697   26.090   1.8281   48.741   1.8154   50.949   1.7941 -2.207500 2.552338 
1 1 1   -7   14   15 o   38.167   1.2507   14.696   0.9533   14.209   1.3705   15.153   1.3270   37.544   1.8252   38.790   1.7105 -1.246624 2.501390 
1 1 1   -7   14   16 o   6.5472   2.1510  -0.7619   0.6531  -0.6913   1.0818  -0.8025   0.8193   7.2172   3.3038   5.8773   2.7555 1.339931 4.302071 
1 1 1   -7   14   17 o   9.7850   2.4404   0.9426   0.5837   0.6130   1.0431   1.0928   0.7042   9.4165   3.7317   10.154   3.1459 -0.7370081 4.880815 
1 1 1   -7   14   18 o   23.543   2.3630   6.4054   0.9734   6.8510   1.1836   5.4740   1.7112   25.546   2.3166   21.540   4.1193 4.006468 4.726023 
1 1 1   -7   14   19 o   11.651   2.8237   1.5910   0.8555   2.1698   1.0725   0.5787   1.4185   13.457   3.8117   9.8454   4.1671 3.611069 5.647494 
1 1 1   -7   15    1 o  126.915   2.4911  161.107   6.3077  154.242   8.5650  169.243   9.3242  123.979   3.4542  129.851   3.5904 -5.871376 4.982194 
1 1 1   -7   15    2 o   34.583   1.8510   12.021   1.2759   11.355   1.8481   12.628   1.7636   33.662   2.7451   35.504   2.4837 -1.842560 3.701942 
1 1 1   -7   15    3 o  126.092   2.4702  159.535   6.2295  158.902   8.7937  160.172   8.8260  125.841   3.4940  126.343   3.4929 -0.5019989 4.940458 
1 1 1   -7   15    4 o  100.982   2.0288  101.964   4.0906   98.103   5.5916  106.410   6.0000   98.934   2.8259  103.031   2.9118 -4.096420 4.057603 
1 1 1   -7   15    5 o   93.695   1.9065   87.532   3.5608   82.730   4.8042   93.387   5.3044   90.862   2.6437   96.528   2.7476 -5.666893 3.812935 
1 1 1   -7   15    6 o  123.840   2.4190  153.836   5.9872  151.139   8.2861  156.781   8.6608  122.711   3.3763  124.968   3.4652 -2.257179 4.838034 
1 1 1   -7   15    7 o  157.500   3.0333  249.703   9.5548  250.317   13.565  249.098   13.461  157.690   4.3011  157.311   4.2785 0.3787689 6.066680 
1 1 1   -7   15    8 o  102.348   2.0367  104.753   4.1585  109.701   6.1504  100.585   5.6442  104.561   2.9411  100.136   2.8183 4.424767 4.073402 
1 1 1   -7   15    9 o  145.974   2.8160  214.331   8.2192  211.138   11.470  217.701   11.784  144.862   3.9589  147.086   4.0058 -2.223663 5.631966 
1 1 1   -7   15   10 o   36.977   1.6098   13.571   1.1842   15.613   1.7717   11.923   1.5920   39.467   2.2446   34.488   2.3081 4.979332 3.219526 
1 1 1   -7   15   11 f   79.344   2.4085   62.221   3.7568   57.463   4.8149   69.624   6.0062   75.574   3.1856   83.115   3.6132 -7.540985 4.816981 
1 1 1   -7   15   12 f   55.590   1.4043   30.748   1.5542   28.413   2.0803   33.699   2.3383   53.223   1.9543   57.957   2.0173 -4.734119 2.808683 
1 1 1   -7   15   13 o   16.818   3.5313   2.3364   1.1054   1.7549   1.2448   4.5055   2.4040   13.184   4.1988   20.452   5.6790 -7.267502 7.062635 
1 1 1   -7   15   14 o   9.8823   2.6849   0.6413   0.7653   0.2138   1.0961   1.0482   1.0691   8.9158   3.7121   10.849   3.8800 -1.933172 5.369745 
1 1 1   -7   15   15 o   32.073   1.3393   10.365   0.8539   10.563   1.2852   10.208   1.1426   32.332   1.9876   31.814   1.7958 0.5176888 2.678662 
1 1 1   -7   15   16 o   10.122   2.5138   0.9378   0.6514   0.4904   0.9367   1.3567   0.9065   8.8823   3.5311   11.362   3.5790 -2.479985 5.027700 
1 1 1   -7   15   17 f   14.482   2.2379   1.7705   0.5681   3.7752   1.1988   1.1899   0.6451   18.513   3.3616   10.451   2.9549 8.061717 4.475714 
1 1 1   -7   15   18 o   13.233   3.0099   2.1489   0.9153   2.4882   1.0812   1.2904   1.7199   14.633   3.6921   11.834   4.7547 2.799539 6.019856 
1 1 1   -7   15   19 o   9.7461   2.8667   0.6511   0.9103   0.7705   1.1524   0.4530   1.4844   9.6881   3.8922   9.8041   4.2099 -0.1160221 5.733489 
1 1 1   -7   16    1 o   63.951   2.1646   41.043   2.7676   40.413   3.9485   41.651   3.8804   63.466   3.1107   64.437   3.0110 -0.9713097 4.329264 
1 1 1   -7   16    2 o   95.126   2.7483   90.901   5.2274   88.314   7.3121   93.606   7.4761   93.741   3.9002   96.511   3.8732 -2.770752 5.496599 
1 1 1   -7   16    3 o   87.760   2.2900   74.266   3.6228   84.261   7.0026   70.613   4.2334   91.575   3.8234   83.944   2.5216 7.630791 4.580061 
1 1 1   -7   16    4 o  115.043   2.2818  131.636   5.2164  123.075   6.9176  142.922   7.9422  110.758   3.1228  119.328   3.3279 -8.570335 4.563631 
1 1 1   -7   16    5 o   75.274   1.6833   55.957   2.5111   51.027   3.2907   62.829   3.8854   71.367   2.3055   79.181   2.4535 -7.814392 3.366700 
1 1 1   -7   16    6 o  106.953   2.1368  114.602   4.5657  111.194   6.2825  118.417   6.6468  105.274   2.9839  108.631   3.0593 -3.356377 4.273517 
1 1 1   -7   16    7 o  132.715   2.5864  177.017   6.8637  179.189   9.8212  174.943   9.5962  133.507   3.6782  131.923   3.6371 1.583603 5.172720 
1 1 1   -7   16    8 o   75.072   1.6436   56.276   2.4628   53.392   3.3549   59.645   3.6268   72.995   2.2980   77.148   2.3506 -4.152496 3.287240 
1 1 1   -7   16    9 o  132.113   2.5691  175.371   6.7817  170.888   9.3448  180.359   9.8572  130.342   3.5847  133.884   3.6812 -3.541656 5.138269 
1 1 1   -7   16   10 o   50.111   1.4682   24.785   1.4587   28.213   2.2505   22.301   1.9156   53.051   2.1211   47.171   2.0305 5.880184 2.936350 
1 1 1   -7   16   11 o   59.019   1.4830   34.928   1.7502   35.584   2.5018   34.299   2.4494   59.562   2.1002   58.477   2.0943 1.084667 2.965953 
1 1 1   -7   16   12 o   64.268   2.2058   41.329   2.7882   39.577   3.5957   43.972   4.4157   62.629   2.8706   65.908   3.3499 -3.278725 4.411643 
1 1 1   -7   16   13 o   38.489   1.7298   15.330   1.2789   13.445   2.0469   16.536   1.6379   36.443   2.8084   40.535   2.0203 -4.092010 3.459613 
1 1 1   -7   16   14 o   7.5275   2.4234  -0.6669   0.8049  -0.7904   1.1623  -0.5531   1.1157   7.4526   3.4169   7.6023   3.4375 -0.1497283 4.846797 
1 1 1   -7   16   15 o   39.480   1.2488   15.703   0.9842   14.420   1.3545   17.137   1.4323   37.771   1.7931   41.190   1.7387 -3.419106 2.497640 
1 1 1   -7   16   16 o   6.7417   2.1825  -0.6388   0.6758  -1.0819   0.9671  -0.2160   0.9448   6.1467   2.9159   7.3368   3.2481 -1.190114 4.364928 
1 1 1   -7   16   17 o   23.368   1.6262   5.5381   0.7271   6.0588   1.2433   5.2674   0.8964   24.082   2.5815   22.655   1.9783 1.426792 3.252355 
1 1 1   -7   16   18 o   5.9912   2.0860  -2.0490   0.8359  -1.9795   1.0471  -2.1710   1.3878   5.4625   2.6903   6.5198   3.1886 -1.057231 4.171911 
1 1 1   -7   16   19 o   6.2205   2.1601  -1.8831   0.8684  -1.9591   1.0821  -1.7456   1.4556   5.5279   2.7231   6.9132   3.3540 -1.385289 4.320278 
1 1 1   -7   17    1 o  127.250   3.5578  162.721   9.0547  162.721   9.0547  ?   ?   127.250   3.5578  ?   ?       ?      ? 
1 1 1   -7   17    2 o  187.032   7.2681  356.785   27.187  356.785   27.187  ?   ?   187.032   7.2681  ?   ?       ?      ? 
1 1 1   -7   17    3 o  128.404   3.0865  169.194   7.6902  181.175   9.9663  151.564   12.090  134.255   3.7117  122.553   4.9325 11.70139 6.173020 
1 1 1   -7   17    4 o   92.259   2.7177   85.358   5.0147   85.358   5.0147  ?   ?    92.259   2.7177  ?   ?       ?      ? 
1 1 1   -7   17    6 o   63.182   2.8161   0.0000   0.0000  ?   ?    40.042   3.5586  ?   ?    63.182   2.8161      ?      ? 
1 1 1   -7   17    7 o   36.733   2.2417   13.731   1.6037   12.675   2.5219   14.448   2.0779   35.513   3.5508   37.954   2.7374 -2.441074 4.483438 
1 1 1   -7   17    8 o   60.255   2.0925   36.467   2.5019   36.328   3.7783   36.576   3.3389   60.138   3.1414   60.373   2.7652 -0.2350426 4.185028 
1 1 1   -7   17    9 o   63.813   2.1070   40.873   2.6689   41.187   4.0351   40.630   3.5586   64.013   3.1518   63.613   2.7970 0.3998413 4.213937 
1 1 1   -7   17   10 o   96.563   2.7351   93.982   5.2700   96.484   7.7608   91.842   7.1790   97.728   3.9706   95.398   3.7627 2.330521 5.470219 
1 1 1   -7   17   11 o   28.286   1.6687   8.0718   0.9399   7.6309   1.3710   8.4626   1.2909   27.547   2.4885   29.026   2.2238 -1.478655 3.337315 
1 1 1   -7   17   13 o   7.8283   2.7025  -1.7667   1.0068  -1.3776   1.1018  -3.7349   2.4780   6.4887   3.0933   9.1679   4.4322 -2.679283 5.404931 
1 1 1   -7   17   14 o   68.508   1.5245   47.115   2.0777   44.025   2.7701   51.089   3.1416   65.982   2.0991   71.035   2.2113 -5.052963 3.048994 
1 1 1   -7   17   15 o   60.319   1.4035   36.901   1.6916   36.352   2.3348   37.508   2.4542   59.862   1.9501   60.776   2.0191 -0.9135017 2.807074 
1 1 1   -7   17   16 o   26.569   1.4588   7.2327   0.7747   6.9477   1.0966   7.5165   1.0945   26.033   2.1062   27.105   2.0189 -1.071772 2.917583 
1 1 1   -7   17   17 o   9.1620   2.5249   0.7012   0.6677   0.7752   0.9542   0.6302   0.9345   9.3703   3.6039   8.9538   3.5372 0.4165297 5.049770 
1 1 1   -7   17   18 o   11.048   3.0922   1.0854   0.9626   0.7696   1.1715   1.7415   1.6886   9.7041   3.9138   12.391   4.7884 -2.687301 6.184340 
1 1 1   -7   18    1 f  119.019   2.3919  141.578   5.6725  134.635   7.6345  150.133   8.4755  115.791   3.2967  122.247   3.4665 -6.456116 4.783821 
1 1 1   -7   18    2 o   89.925   1.9314   80.884   3.4672   77.792   4.7327   84.466   5.0939   88.078   2.6866   91.771   2.7754 -3.692207 3.862734 
1 1 1   -7   18    3 o  100.613   2.9706   98.706   5.8251   88.686   7.3152  116.071   9.6298   93.901   3.8951  107.325   4.4863 -13.42323 5.941286 
1 1 1   -7   18    4 o   85.347   1.8648   71.993   3.1539   65.741   4.1326   80.715   4.8807   80.980   2.5516   89.715   2.7201 -8.734528 3.729583 
1 1 1   -7   18    5 o  143.309   2.7891  206.598   7.9933  208.476   11.406  204.786   11.205  143.945   3.9618  142.673   3.9270 1.271881 5.578253 
1 1 1   -7   18    6 o   51.237   1.6138   26.269   1.6516   24.464   2.2900   28.226   2.3843   49.404   2.3177   53.071   2.2463 -3.666912 3.227630 
1 1 1   -7   18    7 o   76.049   1.7287   58.016   2.6275   58.631   3.6607   57.363   3.7736   76.469   2.3936   75.629   2.4948 0.8400497 3.457370 
1 1 1   -7   18    8 o   36.015   1.7596   12.905   1.2619   14.616   1.8807   11.503   1.7020   38.170   2.4636   33.861   2.5132 4.309250 3.519252 
1 1 1   -7   18    9 o   45.588   1.5790   20.612   1.4313   23.288   2.1680   18.544   1.9056   48.180   2.2499   42.995   2.2160 5.184788 3.157948 
1 1 1   -7   18   10 o   29.206   1.8308   8.4625   1.0619   9.6294   1.6212   7.5854   1.4055   30.944   2.6195   27.468   2.5584 3.476297 3.661572 
1 1 1   -7   18   11 o   75.942   1.6371   57.905   2.4819   55.438   3.3871   60.766   3.6473   74.208   2.2822   77.676   2.3477 -3.468758 3.274166 
1 1 1   -7   18   12 o   9.1185   2.8037  -0.2267   0.9623   0.1242   1.3695  -0.5689   1.3525   9.7019   4.0999   8.5351   3.8253 1.166805 5.607318 
1 1 1   -7   18   13 o   14.325   2.8649   2.2103   0.8613   1.9007   1.2865   2.4618   1.1595   13.517   4.2648   15.133   3.8266 -1.615844 5.729874 
1 1 1   -7   18   14 o   11.427   3.3125  -0.4387   1.0473  -1.1608   1.1680   2.5229   2.3654   6.9613   3.2685   15.893   5.7627 -8.931427 6.625070 
1 1 1   -7   18   15 o   7.8361   2.4456  -0.4032   0.7880  -1.1652   1.1307   0.3165   1.0989   6.7357   3.1774   8.9366   3.7186 -2.200867 4.891181 
1 1 1   -7   18   16 o   11.259   2.8975   1.2486   0.8336   1.2823   1.3260   1.2265   1.0718   11.527   4.2956   10.992   3.8896 0.5349016 5.794908 
1 1 1   -7   18   17 o   8.8423   2.4987   0.5652   0.6750   0.3224   0.9411   0.8222   0.9686   8.2046   3.4293   9.4800   3.6351 -1.275355 4.997420 
1 1 1   -7   18   18 o   8.9491   2.4288   0.7065   0.6207   0.9834   0.8764   0.4279   0.8791   9.6997   3.5086   8.1986   3.3593 1.501127 4.857507 
1 1 1   -7   19    1 o  105.157   2.1798  111.061   4.5843  111.049   6.4544  111.074   6.5123  105.153   3.0691  105.161   3.0964 -0.7484436E-02 4.359650 
1 1 1   -7   19    2 o   52.334   1.8061   27.449   1.8842   24.509   2.6205   30.595   2.7111   49.429   2.6508   55.238   2.4540 -5.808765 3.612300 
1 1 1   -7   19    3 o   82.368   1.8862   66.868   3.0693   75.620   4.8200   60.899   3.9807   86.811   2.7761   77.925   2.5542 8.885994 3.772388 
1 1 1   -7   19    4 o  107.574   2.1809  114.135   4.6304  128.891   7.3006  104.204   5.9891  113.265   3.2228  101.882   2.9392 11.38305 4.361814 
1 1 1   -7   19    5 o   28.061   4.1773   8.2408   2.2033   8.4353   2.7157   7.8660   3.7690   28.896   4.6989   27.225   6.9080 1.671743 8.354691 
1 1 1   -7   19    6 o   81.659   1.8301   66.808   2.9865   69.069   4.3306   64.758   4.1242   82.973   2.6096   80.346   2.5665 2.626961 3.660229 
1 1 1   -7   19    7 o   66.574   1.9347   42.472   2.4220   38.932   2.9091   50.470   4.3724   62.299   2.3348   70.850   3.0857 -8.550869 3.869474 
1 1 1   -7   19    8 f   95.836   1.9787   91.773   3.7779   86.539   5.0764   98.269   5.6558   92.802   2.7351   98.870   2.8602 -6.067276 3.957472 
1 1 1   -7   19    9 o   80.671   1.7352   65.225   2.7949   68.265   4.0999   62.587   3.8201   82.417   2.4873   78.925   2.4201 3.491661 3.470363 
1 1 1   -7   19   10 o   14.915   3.1567   2.2887   1.0130   2.5564   1.5014   2.0649   1.3726   15.628   4.5370   14.202   4.3903 1.425941 6.313382 
1 1 1   -7   19   11 o   20.087   2.5041   4.2474   0.9674   3.3213   1.3821   5.1369   1.3545   17.667   4.0034   22.507   3.0090 -4.839745 5.008113 
1 1 1   -7   19   12 o   27.208   1.9700   7.6930   1.0346   10.025   1.4691   5.3988   1.4572   31.457   2.3350   22.960   3.1734 8.496895 3.939901 
1 1 1   -7   19   13 o   43.777   1.3838   19.218   1.2064   17.719   1.6175   21.098   1.8111   41.874   1.9314   45.680   1.9824 -3.806019 2.767678 
1 1 1   -7   19   14 o   22.331   2.1000   5.1781   0.9252   5.0191   1.4163   5.2965   1.2219   21.964   3.2241   22.697   2.6918 -0.7324486 4.200098 
1 1 1   -7   19   15 o   11.201   3.3670   0.2099   1.2453  -0.3555   1.5060   1.4321   2.2140   9.0701   4.0515   13.332   5.3789 -4.261584 6.734012 
1 1 1   -7   19   16 o   28.632   1.4847   8.5228   0.8488   7.8808   1.1802   9.2109   1.2218   27.491   2.1464   29.773   2.0517 -2.282314 2.969321 
1 1 1   -7   19   17 o   13.813   2.4887   2.2779   0.7002   2.7143   0.9620   1.7863   1.0210   15.376   3.2307   12.251   3.7864 3.125708 4.977394 
1 1 1   -7   20    1 o  134.913   2.6758  183.131   7.2103  177.625   9.8914  189.373   10.533  132.769   3.7250  137.057   3.8424 -4.287125 5.351647 
1 1 1   -7   20    2 o   59.345   1.8085   35.038   2.1370   38.722   3.2102   32.106   2.8637   62.120   2.5839   56.569   2.5311 5.551060 3.617062 
1 1 1   -7   20    3 o   14.422   4.0014   0.6614   1.6181   2.7234   2.9319  -0.2417   1.9404   17.802   6.4197   11.041   4.7783 6.760695 8.002796 
1 1 1   -7   20    4 o   69.929   1.7473   48.893   2.4391   51.783   3.5865   46.406   3.3269   71.842   2.4961   68.015   2.4457 3.827599 3.494526 
1 1 1   -7   20    5 o  126.596   2.5237  161.422   6.3886  160.281   8.9389  162.614   9.1341  126.146   3.5431  127.047   3.5948 -0.9014816 5.047344 
1 1 1   -7   20    6 o   53.160   2.7054   28.083   2.8023   26.692   3.5431   30.406   4.5797   51.475   3.4415   54.845   4.1752 -3.369450 5.410740 
1 1 1   -7   20    7 o   12.980   3.6633   0.8196   1.4793  -1.1725   2.6451   1.7264   1.7845   11.904   5.3419   14.057   5.0144 -2.153398 7.326649 
1 1 1   -7   20    8 o   66.695   1.6398   44.649   2.1864   43.084   3.0447   46.315   3.1418   65.488   2.3246   67.901   2.3135 -2.412743 3.279622 
1 1 1   -7   20    9 o   42.027   1.6229   17.661   1.3583   20.125   2.0045   15.570   1.8470   44.726   2.2409   39.329   2.3482 5.397373 3.245842 
1 1 1   -7   20   10 o   46.172   1.5037   21.411   1.3853   23.576   2.0109   19.454   1.9112   48.395   2.0776   43.948   2.1744 4.446850 3.007363 
1 1 1   -7   20   11 o   11.851   3.0451   1.2197   0.9358   1.4401   1.3566   1.0196   1.2926   12.424   4.3779   11.279   4.2336 1.144696 6.090124 
1 1 1   -7   20   12 o   13.144   3.6542   0.7735   1.1601   0.3567   1.2909   2.5226   2.6445   9.8239   4.0555   16.464   6.0801 -6.640136 7.308474 
1 1 1   -7   20   13 o   20.416   2.2519   4.4072   0.8892   4.8290   1.2235   3.9349   1.2947   21.674   2.8224   19.158   3.5096 2.516035 4.503718 
1 1 1   -7   20   14 o   9.7400   2.8249   0.4909   0.8893   0.0299   1.3807   0.8177   1.1626   9.2764   4.0229   10.204   3.9669 -0.9272070 5.649721 
1 1 1   -7   20   15 o   17.615   2.5568   3.6967   0.9319   1.2746   1.3553   5.8681   1.2833   11.560   4.3360   23.670   2.7108 -12.11032 5.113616 
1 1 1   -7   20   16 o   11.679   3.2209   0.6089   0.9808  -0.1241   1.1158   3.1006   2.0572   7.9349   3.5192   15.424   5.3955 -7.488746 6.441723 
1 1 1   -7   20   17 o   8.9795   2.5351   0.5094   0.7336   1.1361   1.0017  -0.2156   1.0774   10.350   3.7504   7.6087   3.4120 2.741461 5.070228 
1 1 1   -7   21    1 o   44.433   2.0440   19.775   1.8124   21.073   2.6746   18.673   2.4644   45.773   2.9216   43.093   2.8594 2.679848 4.088051 
1 1 1   -7   21    2 o   68.351   1.7778   46.792   2.4268   44.682   3.3259   49.194   3.5491   66.709   2.4928   69.992   2.5354 -3.282944 3.555592 
1 1 1   -7   21    3 o   81.040   1.8723   65.754   3.0295   61.916   4.1445   70.158   4.4395   78.510   2.6395   83.570   2.6562 -5.060242 3.744615 
1 1 1   -7   21    4 o   46.570   1.8557   21.751   1.7247   22.302   2.5354   21.276   2.3530   47.113   2.6908   46.027   2.5561 1.085815 3.711343 
1 1 1   -7   21    5 o  135.758   2.6876  185.914   7.2899  180.662   10.042  191.765   10.599  133.751   3.7541  137.766   3.8469 -4.014984 5.375102 
1 1 1   -7   21    6 o   45.256   1.8249   20.547   1.6422   17.666   2.2661   23.734   2.3832   41.910   2.7036   48.603   2.4517 -6.692841 3.649719 
1 1 1   -7   21    7 o   45.067   2.0058   19.941   1.7826   17.341   2.2990   23.861   2.8227   41.487   2.7707   48.648   2.9012 -7.161457 4.011680 
1 1 1   -7   21    8 o   50.713   2.5267   25.343   2.4273   23.781   2.9493   28.623   4.2734   48.477   3.0419   52.949   4.0354 -4.471165 5.053487 
1 1 1   -7   21    9 o   9.9053   2.8738  -0.6028   1.0795   1.4327   1.5205  -2.6720   1.5330   12.793   4.6220   7.0177   3.4162 5.775054 5.747514 
1 1 1   -7   21   10 o   12.490   3.2499   1.3365   1.0701   1.4590   1.4887   1.2055   1.5393   12.724   4.5758   12.257   4.6162 0.4666500 6.499817 
1 1 1   -7   21   11 o   38.008   1.5839   14.618   1.2038   14.562   1.6850   14.676   1.7204   37.938   2.2208   38.078   2.2591 -0.1405449 3.167847 
1 1 1   -7   21   12 o   47.338   1.6435   22.413   1.5103   24.440   2.4956   21.242   1.8972   48.912   2.5512   45.765   2.0727 3.146896 3.287052 
1 1 1   -7   21   13 o   15.747   2.7719   2.7698   0.8889   3.5565   1.2503   1.9657   1.2640   18.059   3.5892   13.435   4.2252 4.624352 5.543866 
1 1 1   -7   21   14 o   19.945   2.5145   4.2615   0.9614   6.0001   1.4652   2.9469   1.2741   23.799   3.0783   16.090   3.9768 7.709082 5.028955 
1 1 1   -7   21   15 o   7.0345   2.3825  -1.5729   0.9679  -2.1265   1.4692  -1.1484   1.2865   6.8924   3.3520   7.1766   3.3865 -0.2842135 4.764945 
1 1 1   -7   21   16 o   29.411   1.6660   9.1092   0.9740   8.5082   1.2937   9.8959   1.4800   28.355   2.2812   30.468   2.4287 -2.113270 3.332057 
1 1 1   -7   22    1 o   80.604   1.9160   65.208   3.0821   62.065   4.1954   68.893   4.5429   78.509   2.6720   82.699   2.7467 -4.190231 3.831908 
1 1 1   -7   22    2 o   72.801   1.8295   53.214   2.6611   50.418   3.6733   56.302   3.8605   70.791   2.5944   74.811   2.5802 -4.019394 3.659037 
1 1 1   -7   22    3 o   12.594   3.6366   0.6481   1.4449   0.2701   2.2221   0.9250   1.9019   12.479   5.2455   12.710   5.0382 -0.2301197 7.273150 
1 1 1   -7   22    4 o   39.691   1.9191   15.994   1.5093   14.571   2.2263   17.205   2.0531   38.021   2.9278   41.361   2.4820 -3.340084 3.838268 
1 1 1   -7   22    5 o   39.362   1.8876   15.559   1.4822   17.218   2.1573   14.076   2.0399   41.350   2.6086   37.374   2.7291 3.975502 3.775280 
1 1 1   -7   22    6 o   34.000   2.1487   11.875   1.4365   10.280   2.1388   13.186   1.9390   31.845   3.3582   36.154   2.6815 -4.309532 4.297462 
1 1 1   -7   22    7 f   16.399   3.4901   2.7310   1.2716   1.8333   1.7414   3.7566   1.8613   14.083   4.9604   18.716   4.9109 -4.633435 6.980147 
1 1 1   -7   22    8 o   15.304   3.4062   2.3454   1.2126   1.3626   1.7248   3.3059   1.7051   13.039   4.8912   17.569   4.7420 -4.530437 6.812490 
1 1 1   -7   22    9 o   39.696   1.7121   15.965   1.3585   15.449   1.9270   16.475   1.9156   39.048   2.4675   40.344   2.3741 -1.295155 3.424136 
1 1 1   -7   22   10 o   52.643   2.2664   27.832   2.2932   26.445   2.8416   30.424   3.8835   50.953   2.7885   54.334   3.5737 -3.381420 4.532873 
1 1 1   -7   22   11 o   40.057   1.5340   16.297   1.2273   16.481   1.6986   16.095   1.7753   40.312   2.1069   39.803   2.2302 0.5091057 3.067976 
1 1 1   -7   22   12 o   14.028   3.0741   1.9649   1.0089   0.9479   1.3577   3.2189   1.5076   11.076   4.2908   16.979   4.4034 -5.902717 6.148246 
1 1 1   -7   22   13 o   11.345   3.0933   1.0857   0.9919   1.2508   1.4466   0.9392   1.3626   11.765   4.4625   10.925   4.2849 0.8406496 6.186591 
1 1 1   -7   22   14 o   31.452   1.8460   10.411   1.1581   9.7133   1.6530   11.084   1.6230   30.348   2.7234   32.556   2.4927 -2.207388 3.691948 
1 1 1   -7   22   15 o   15.942   2.5900   1.5536   1.1010  -1.1923   1.3516   6.9686   1.8981   7.2966   3.4547   24.588   3.8598 -17.29180 5.180027 
1 1 1   -7   22   16 o   16.985   5.0530   0.0000   0.0000  ?   ?    3.8216   1.8418  ?   ?    16.985   5.0530      ?      ? 
1 1 1   -7   23    1 f   45.220   2.7327   20.671   2.4715   20.671   2.4715  ?   ?    45.220   2.7327  ?   ?       ?      ? 
1 1 1   -7   23    2 o   64.416   2.5781   41.879   3.3214   41.879   3.3214  ?   ?    64.416   2.5781  ?   ?       ?      ? 
1 1 1   -7   23    3 o   33.660   2.4002   11.554   1.5934   9.2291   2.2176   14.035   2.2911   30.099   3.6838   37.220   3.0778 -7.121229 4.800340 
1 1 1   -7   23    4 o   54.759   1.7502   30.242   1.9163   29.326   2.6938   31.180   2.7265   53.915   2.4982   55.602   2.4518 -1.687214 3.500308 
1 1 1   -7   23    5 o   88.103   2.7266   78.484   4.8044   78.484   4.8044  ?   ?    88.103   2.7266  ?   ?       ?      ? 
1 1 1   -7   23    6 o   65.007   2.3482   42.624   3.0530   42.624   3.0530  ?   ?    65.007   2.3482  ?   ?       ?      ? 
1 1 1   -7   23    7 o   53.881   2.7213   0.0000   0.0000  ?   ?    29.422   2.9326  ?   ?    53.881   2.7213      ?      ? 
1 1 1   -7   23    8 o   17.637   3.2766   3.3860   1.1699   3.3218   1.6175   3.4563   1.6942   17.472   4.5750   17.803   4.6918 -0.3314495 6.553158 
1 1 1   -7   23    9 o   32.365   1.7287   10.521   1.1135   9.4451   1.4922   11.873   1.6728   30.516   2.4449   34.214   2.4446 -3.697975 3.457378 
1 1 1   -7   23   10 o   12.268   3.5904   0.7451   1.4043   0.0232   2.4331   1.1056   1.7196   12.257   5.3283   12.278   4.8139 -0.2096272E-01 7.180843 
1 1 1   -7   23   11 o   38.092   2.5132   15.144   1.8293   15.457   3.0839   14.974   2.2722   38.135   4.0434   38.050   2.9859 0.8544922E-01 5.026336 
1 1 1   -7   23   13 o   8.9247   2.9887  -1.6199   1.2051  -0.4311   2.3344  -2.0518   1.4071   11.000   4.9731   6.8492   3.3162 4.150863 5.977381 
1 1 1   -7   23   14 o   9.8947   2.8494  -0.2221   1.0801  -2.5294   1.5583   1.9111   1.4984   6.8851   3.3699   12.904   4.5957 -6.019300 5.698812 
1 1 1   -7   23   15 o   10.822   2.8168   0.3526   1.0653  -2.4257   1.5658   2.7470   1.4536   6.8975   3.3764   14.746   4.5098 -7.848516 5.633674 
1 1 1   -7   24    1 o   26.703   4.3614   9.1541   2.4573   12.282   2.9898   2.6439   4.3136   34.439   4.3408   18.968   7.5659 15.47051 8.722708 
1 1 1   -7   24    2 o   21.857   4.7440   5.2210   2.0071   5.4560   2.2259   4.1991   4.6416   22.441   5.0774   21.272   8.0151 1.169189 9.487983 
1 1 1   -7   24    3 o   8.9901   3.0000  -2.3078   1.4315  -3.2079   2.0382  -1.4316   2.0110   8.2777   4.0049   9.7024   4.4677 -1.424732 6.000004 
1 1 1   -7   24    4 o   9.9437   3.1606  -0.7743   1.3023  -0.7185   1.9881  -0.8162   1.7236   10.411   4.6525   9.4765   4.2793 0.9343109 6.321282 
1 1 1   -7   24    5 o   21.785   2.9018   5.0044   1.2351   4.7184   1.7905   5.2641   1.7059   20.948   4.4121   22.623   3.7703 -1.675097 5.803605 
1 1 1   -7   24    6 o   40.415   2.7049   16.616   2.1864   16.616   2.1864  ?   ?    40.415   2.7049  ?   ?       ?      ? 
1 1 1   -7   24    7 f   21.683   2.8038   5.5234   1.2669   0.7420   1.8155   10.062   1.7688   11.946   4.8500   31.419   2.8149 -19.47271 5.607637 
1 1 1   -7   24    8 o   30.220   2.1171   9.2824   1.2578   7.1446   1.7071   11.822   1.8605   26.380   3.2357   34.060   2.7311 -7.680559 4.234222 
1 1 1   -7   24    9 o   23.320   2.3897   5.6362   1.1065   4.7863   1.5300   6.5682   1.6022   21.429   3.5698   25.210   3.1778 -3.780518 4.779317 
1 1 1   -7   24   10 o   8.7911   2.8108  -0.6652   1.0623  -0.8210   1.4697  -0.4948   1.5373   8.4710   3.8664   9.1111   4.0809 -0.6400719 5.621658 
1 1 1   -7   24   11 o   30.349   2.0357   8.9437   1.1898   7.0634   1.4644   12.596   2.0408   26.020   2.8141   34.679   2.9424 -8.659075 4.071460 
1 1 1   -7   24   12 o   11.679   3.0339   1.2949   1.0074   2.0735   1.2810   0.0329   1.6308   13.492   4.2556   9.8662   4.3252 3.626103 6.067717 
1 1 1   -7   24   13 o   7.2403   2.4316  -1.3266   0.9585  -1.7044   1.3896  -0.9839   1.3237   6.9904   3.3661   7.4901   3.5101 -0.4996400 4.863230 
1 1 1   -7   24   14 o   10.546   3.2815   0.2406   1.4399   1.4030   1.6852  -2.9029   2.7713   11.697   4.7038   9.3942   4.5767 2.302835 6.562929 
1 1 1   -7   24   15 o   13.465   3.3682   2.3377   1.1391   2.9100   1.6877   1.8588   1.5438   14.627   4.8976   12.304   4.6251 2.323031 6.736352 
1 1 1   -7   25    1 o   40.491   1.9742   16.686   1.5977   16.272   2.2109   17.139   2.3114   39.973   2.7655   41.009   2.8181 -1.035995 3.948354 
1 1 1   -7   25    2 o   85.041   4.4884   0.0000   0.0000  ?   ?    75.875   7.6339  ?   ?    85.041   4.4884      ?      ? 
1 1 1   -7   25    3 o   83.847   2.8837   73.281   4.8122   74.482   6.5292   71.852   7.1202   84.779   3.8507   82.916   4.2936 1.862770 5.767445 
1 1 1   -7   25    4 o   49.373   1.6998   24.462   1.6694   22.174   2.2262   27.402   2.5235   46.769   2.3800   51.976   2.4276 -5.207298 3.399629 
1 1 1   -7   25    5 o   25.421   2.5339   6.6571   1.2864   6.6026   1.7682   6.7183   1.8748   25.330   3.4904   25.512   3.6743 -0.1820545 5.067867 
1 1 1   -7   25    6 o   39.693   1.8231   15.991   1.4459   15.121   1.9976   16.949   2.0954   38.558   2.5904   40.829   2.5661 -2.270882 3.646274 
1 1 1   -7   25    7 o   12.951   3.5005   1.3746   1.2664   1.3118   1.7631   1.4415   1.8201   12.769   4.9021   13.133   4.9984 -0.3635187 7.001001 
1 1 1   -7   25    8 o   18.884   3.2381   3.9816   1.2216   3.1888   1.7297   4.7705   1.7255   16.918   4.8561   20.850   4.2848 -3.931721 6.476237 
1 1 1   -7   25    9 o   27.043   2.2656   7.6398   1.2236   7.8513   1.7023   7.4138   1.7599   27.467   3.0989   26.619   3.3058 0.8480949 4.531157 
1 1 1   -7   25   10 o   42.280   1.6151   18.285   1.3564   17.566   1.8020   19.225   2.0605   41.379   2.1775   43.180   2.3859 -1.801277 3.230118 
1 1 1   -7   25   11 o   9.3960   2.9409  -0.1215   1.0892   0.1717   1.4145  -0.5486   1.7072   9.4905   4.0931   9.3015   4.2242 0.1890125 5.881896 
1 1 1   -7   25   12 o   10.881   3.1082   1.0019   1.0387   1.1764   1.3175   0.7153   1.6884   10.988   4.2330   10.774   4.5526 0.2135315 6.216467 
1 1 1   -7   25   13 o   19.767   2.8548   4.6567   1.1105   3.8188   1.5378   5.5699   1.6053   17.473   4.4000   22.060   3.6385 -4.587534 5.709521 
1 1 1   -7   25   14 o   17.541   3.3777   3.9061   1.2073   4.4374   1.8539   3.5149   1.5908   18.458   4.9277   16.623   4.6210 1.835712 6.755439 
1 1 1   -7   26    1 o   12.524   3.5691   0.9713   1.3767   1.2156   1.9501   0.7286   1.9437   12.937   5.1101   12.110   4.9840 0.8276711 7.138199 
1 1 1   -7   26    2 o   15.135   3.8143   1.3192   1.5939   4.4436   2.5891  -0.5874   2.0225   19.765   6.0137   10.505   4.6937 9.260045 7.628531 
1 1 1   -7   26    3 o   22.361   3.3483   5.5182   1.4505   5.3240   2.0331   5.7195   2.0701   21.936   4.7674   22.786   4.7029 -0.8497009 6.696625 
1 1 1   -7   26    4 o   7.6946   2.6310  -2.6294   1.2370  -2.6985   1.7739  -2.5640   1.7258   7.7214   3.7359   7.6677   3.7055 0.5372000E-01 5.261904 
1 1 1   -7   26    5 o   15.821   4.4025   1.3535   1.9789   0.0792   2.3914   4.1217   3.5245   12.207   5.2941   19.434   7.0356 -7.226370 8.804906 
1 1 1   -7   26    6 o   18.116   3.2773   3.5756   1.2656   1.9262   1.7378   5.4384   1.8469   13.939   4.9508   22.292   4.2958 -8.352421 6.554701 
1 1 1   -7   26    7 o   49.804   3.4763   25.971   3.4626   25.971   3.4626  ?   ?    49.804   3.4763  ?   ?       ?      ? 
1 1 1   -7   26    8 o   35.041   1.8864   12.660   1.3148   10.945   1.7959   14.643   1.9302   32.449   2.7673   37.633   2.5645 -5.184677 3.772871 
1 1 1   -7   26    9 o   17.681   3.3049   3.5716   1.1974   2.8278   1.6234   4.4591   1.7734   15.681   4.7601   19.681   4.5860 -4.000046 6.609838 
1 1 1   -7   26   10 o   19.604   2.8673   4.2616   1.0768   3.5657   1.3977   5.2776   1.6889   17.649   4.0444   21.560   4.0654 -3.911505 5.734548 
1 1 1   -7   26   11 f   21.471   3.0212   5.4883   1.2509   5.2419   1.7326   5.7565   1.8079   20.947   4.2835   21.996   4.2618 -1.048855 6.042467 
1 1 1   -7   26   12 o   18.195   2.9443   3.7836   1.1207   2.0554   1.4577   6.2814   1.7525   13.006   4.5426   23.384   3.7472 -10.37835 5.888695 
1 1 1   -7   26   13 o   14.411   3.3675   2.6218   1.1262   2.4598   1.5395   2.8082   1.6518   14.014   4.6778   14.808   4.8454 -0.7935171 6.734903 
1 1 1   -7   27    1 o   25.819   2.9506   7.2850   1.4424   5.1366   1.9884   9.6709   2.0955   21.296   4.7854   30.341   3.4532 -9.044840 5.901247 
1 1 1   -7   27    2 o   25.353   3.3437   7.2790   1.6078   6.2259   2.5195   8.0023   2.0882   23.192   5.5066   27.514   3.7947 -4.322235 6.687477 
1 1 1   -7   27    3 o   36.461   2.0760   13.574   1.5045   11.975   2.0053   15.633   2.2757   34.031   2.9463   38.892   2.9257 -4.860363 4.152096 
1 1 1   -7   27    4 o   46.696   1.7669   22.321   1.6488   21.190   2.2832   23.554   2.3834   45.455   2.5115   47.936   2.4860 -2.480804 3.533860 
1 1 1   -7   27    5 o   38.416   1.9178   14.872   1.4545   12.859   1.8840   17.842   2.2885   35.297   2.6688   41.534   2.7549 -6.237965 3.835603 
1 1 1   -7   27    6 o   17.574   3.3594   3.5951   1.3157   5.3106   1.8246   1.7371   1.8989   21.683   4.3609   13.466   5.1112 8.216538 6.718756 
1 1 1   -7   27    7 o   16.267   7.1106   0.0000   0.0000  ?   ?    1.5949   4.3817  ?   ?    16.267   7.1106      ?      ? 
1 1 1   -7   27    8 o   22.397   3.0781   5.5487   1.2729   6.1517   2.2397   5.2610   1.5470   22.697   5.0640   22.097   3.5006 0.6005478 6.156142 
1 1 1   -7   27    9 o   49.218   1.6724   24.957   1.6398   23.458   2.2031   26.820   2.4553   47.608   2.3138   50.828   2.4153 -3.220352 3.344708 
1 1 1   -7   27   10 o   19.089   3.0342   4.6329   1.1777   5.9839   1.5398   2.7284   1.8281   23.360   3.2957   14.817   5.0955 8.543330 6.068394 
1 1 1   -7   27   11 o   12.728   3.3016   1.7396   1.1263   0.9024   1.4781   2.8987   1.7393   10.553   4.3453   14.902   4.9719 -4.348492 6.603144 
1 1 1   -7   27   12 o   25.774   2.3277   7.2389   1.1872   6.2519   1.5514   8.6333   1.8440   23.716   3.2709   27.833   3.3127 -4.117203 4.655397 
1 1 1   -7   28    1 o   22.873   3.1375   5.7533   1.4011   3.1142   1.8524   9.2815   2.1418   16.336   5.1105   29.410   3.6414 -13.07352 6.275073 
1 1 1   -7   28    2 o   12.599   3.6331   1.1210   1.4450   0.9742   2.0104   1.2779   2.0784   12.299   5.0666   12.899   5.2085 -0.5993814 7.266273 
1 1 1   -7   28    3 o   17.552   3.6898   3.6104   1.3953   3.0608   1.9130   4.2351   2.0395   16.228   5.2089   18.875   5.2274 -2.646982 7.379559 
1 1 1   -7   28    4 o   31.251   2.3528   10.036   1.4475   8.2816   1.8697   12.660   2.2870   27.937   3.3463   34.564   3.3083 -6.626940 4.705610 
1 1 1   -7   28    5 o   41.016   1.9360   17.091   1.5671   14.687   2.0284   20.650   2.4681   37.553   2.7007   44.479   2.7745 -6.925644 3.871931 
1 1 1   -7   28    6 o   31.137   2.2602   10.397   1.3986   9.1692   1.9839   11.609   1.9719   29.172   3.4004   33.103   2.9784 -3.931211 4.520384 
1 1 1   -7   28    7 o   31.826   2.8821   11.387   1.7087   10.592   2.9267   11.798   2.1047   30.358   4.8204   33.295   3.1606 -2.937881 5.764160 
1 1 1   -7   28    8 o   49.452   1.7569   25.047   1.7081   21.691   2.1838   30.335   2.7412   45.397   2.4053   53.507   2.5616 -8.109661 3.513842 
1 1 1   -7   28    9 o   31.679   2.1836   10.861   1.3740   10.668   1.8341   11.109   2.0741   31.496   2.9116   31.862   3.2548 -0.3664246 4.367119 
1 1 1   -7   28   10 o   12.872   3.9915   1.4224   1.7942   1.3303   2.0794   1.6908   3.5493   12.034   5.0670   13.711   6.1688 -1.677044 7.983029 
1 1 1   -7   28   11 o   14.467   3.5685   2.7543   1.2680   3.0831   1.4731   1.8142   2.4910   15.688   4.4747   13.246   5.5601 2.442178 7.137070 
1 1 1   -7   29    1 o   10.805   3.6154  -1.9688   2.0030  -1.0051   3.1965  -2.5919   2.5702   11.994   5.5645   9.6160   4.6175 2.377625 7.230858 
1 1 1   -7   29    2 o   35.051   3.1664   14.171   2.1561   11.654   3.2089   16.243   2.9112   31.565   5.0830   38.538   3.7771 -6.972734 6.332764 
1 1 1   -7   29    3 o   22.192   4.3926   6.6029   2.0953   4.9139   3.2429   7.8134   2.7454   19.213   6.7691   25.171   5.5999 -5.957985 8.785164 
1 1 1   -7   29    4 o   14.272   4.1546   1.8156   1.8614   1.7898   3.1068   1.8300   2.3248   14.675   6.1871   13.868   5.5463 0.8076181 8.309127 
1 1 1   -7   29    5 o   11.530   3.5912   0.0749   1.6090   1.4265   2.5031  -0.8770   2.1005   13.226   5.5638   9.8325   4.5422 3.393986 7.182440 
1 1 1   -7   29    6 o   21.390   4.0168   6.3583   1.8003   4.8335   2.7444   7.5101   2.3852   18.351   6.2455   24.430   5.0530 -6.079233 8.033613 
1 1 1   -7   29    7 o   31.256   3.2350   11.813   1.9096   9.7443   2.8363   13.529   2.5826   27.781   5.2950   34.731   3.7180 -6.949562 6.469939 
1 1 1   -7   29    8 o   13.356   3.9862   1.6201   1.8016   3.0177   2.8654   0.7065   2.3168   15.057   6.1009   11.656   5.1321 3.400766 7.972453 
1 1 1   -7   29    9 o   13.354   3.9538   1.8743   1.6876   2.7549   2.9199   1.4325   2.0680   14.527   6.0542   12.181   5.0869 2.346459 7.907603 
1 1 1   -7   29   10 o   10.512   3.2728  -0.4505   1.4165  -2.2302   1.8686   1.9537   2.1719   7.8839   3.8179   13.141   5.3169 -5.256821 6.545643 
1 1 1   -7   30    1 o   24.789   4.9467   10.174   2.6307   10.889   3.0861   8.2744   5.0315   28.886   5.5394   20.692   8.1972 8.193567 9.893332 
1 1 1   -7   30    2 o   11.933   4.0498  -1.3703   2.3670  -1.0923   2.6723  -2.3824   5.0996   10.690   5.0057   13.175   6.3676 -2.485123 8.099592 
1 1 1   -7   30    3 o   12.047   3.6370   0.9300   1.5337   0.4999   2.0176   1.5187   2.3605   11.104   4.8396   12.990   5.4304 -1.885888 7.273992 
1 1 1   -7   30    4 o   11.227   3.5314   0.2243   1.6003  -0.2848   2.2190   0.7762   2.3101   10.545   4.7962   11.909   5.1846 -1.363503 7.062855 
1 1 1   -7   30    5 o   13.256   3.7772   1.9285   1.5369   1.8950   2.0849   1.9683   2.2745   13.128   5.2515   13.384   5.4305 -0.2562323 7.554345 
1 1 1   -7   30    6 o   12.336   3.6415   1.4760   1.4969   1.2627   2.0730   1.7084   2.1637   11.959   5.0485   12.713   5.2493 -0.7536554 7.283024 
1 1 1   -7   30    7 o   9.3071   3.1815  -2.2878   1.7025  -1.2535   2.8119  -2.8863   2.1391   10.521   4.9821   8.0931   3.9581 2.428008 6.363009 
1 1 1   -7   30    8 f   20.053   3.6396   5.4052   1.4928   6.3074   2.0184   4.3157   2.2182   22.494   4.6449   17.613   5.6045 4.880733 7.279124 
1 1 1   -7   30    9 o   12.019   3.5297   1.5605   1.3948   1.2667   1.8934   1.9091   2.0625   11.454   4.8295   12.583   5.1490 -1.129298 7.059473 
1 1 1   -7   31    1 o   20.179   4.7921   5.7561   1.9397   5.1557   2.1333   8.6210   4.6602   19.554   5.3160   20.804   7.9747 -1.250122 9.584154 
1 1 1   -7   31    2 o   26.201   3.1784   8.1134   1.5604   7.3498   1.9264   9.5703   2.6610   25.185   3.8245   27.216   5.0775 -2.030399 6.356719 
1 1 1   -7   31    3 o   11.012   3.5067   0.1755   1.6485   0.9025   2.1774  -0.8010   2.5235   11.613   5.0442   10.410   4.8728 1.202689 7.013412 
1 1 1   -7   31    4 o   11.188   3.7878  -1.5042   2.3225  -0.9345   2.8054  -2.7450   4.1403   10.797   5.0686   11.580   5.6303 -0.7833996 7.575678 
1 1 1   -7   31    5 o   12.592   3.7284   1.5175   1.5809   1.2716   2.2662   1.7506   2.2064   12.280   5.2349   12.903   5.3103 -0.6229544 7.456789 
1 1 1   -7   31    6 o   29.244   2.7143   9.8935   1.5812   10.841   2.2449   8.9610   2.2275   30.833   3.6403   27.655   4.0273 3.178476 5.428689 
1 1 1   -7   31    7 o   25.417   4.0857   9.7712   1.9630   8.6705   3.5369   10.261   2.3598   21.789   7.0901   29.045   4.0623 -7.255636 8.171423 
1 1 1   -6    0    2 o   90.874   2.5208   83.006   4.5632   81.290   6.3157   84.880   6.6004   89.894   3.5246   91.854   3.6049 0.000000 0.000000 
1 1 1   -6    0    3 o  105.765   2.9010  112.235   6.1029  117.402   9.0016  107.840   8.3023  108.008   4.1807  103.522   4.0231 0.000000 0.000000 
1 1 1   -6    0    4 o  186.410   5.0540  351.013   18.781  354.000   26.776  348.121   26.349  187.187   7.1751  185.634   7.1198 0.000000 0.000000 
1 1 1   -6    0    5 o  161.986   4.3972  263.883   14.160  252.813   19.173  277.166   21.002  158.280   6.0761  165.691   6.3580 0.000000 0.000000 
1 1 1   -6    0    6 o   72.419   2.0534   52.760   2.9637   52.852   4.1774   52.667   4.2053   72.485   2.8916   72.353   2.9164 0.000000 0.000000 
1 1 1   -6    0    7 o  265.856   7.2351  718.446   38.343  723.781   54.616  713.260   53.843  266.818   10.268  264.894   10.196 0.000000 0.000000 
1 1 1   -6    0    8 f  170.163   4.6142  292.080   15.637  284.376   21.528  300.683   22.750  167.805   6.4351  172.522   6.6145 0.000000 0.000000 
1 1 1   -6    0    9 o   99.241   2.7147   99.063   5.3699  100.135   7.6679   98.031   7.5225   99.767   3.8554   98.714   3.8227 0.000000 0.000000 
1 1 1   -6    0   13 o  138.912   3.7498   0.0000   0.0000  ?   ?   193.862   10.401  ?   ?   138.912   3.7498 0.000000 0.000000 
1 1 1   -6    0   14 o   81.791   2.2323   0.0000   0.0000  ?   ?    67.112   3.6457  ?   ?    81.791   2.2323 0.000000 0.000000 
1 1 1   -6    1    1 o  126.566   2.7708  164.429   6.3042  152.245   11.650  169.473   7.4965  123.073   4.7331  130.059   2.8820 -6.985268 5.541503 
1 1 1   -6    1    2 o  161.568   3.7714  263.865   11.570  258.785   19.646  266.562   14.315  160.211   6.1314  162.924   4.3932 -2.712982 7.542834 
1 1 1   -6    1    3 o  169.021   3.9613  286.111   12.523  292.019   22.131  283.328   15.188  170.096   6.5055  167.946   4.5218 2.149567 7.922632 
1 1 1   -6    1    4 o   73.270   1.7091   52.425   2.1025   56.225   4.4745   51.348   2.3818   74.906   2.9868   71.634   1.6625 3.271355 3.418260 
1 1 1   -6    1    5 o  187.118   4.3773  355.450   15.590  347.502   26.306  359.752   19.355  185.207   7.1017  189.030   5.1196 -3.823257 8.754641 
1 1 1   -6    1    6 o   98.226   2.2198   94.329   3.6552  101.218   7.7948   92.388   4.1384  100.396   3.8820   96.056   2.1542 4.339699 4.439666 
1 1 1   -6    1    7 o  122.142   2.6930  150.284   5.7393  148.470   11.310  150.913   6.6606  121.542   4.6527  122.742   2.7132 -1.199150 5.386045 
1 1 1   -6    1    8 o   78.480   1.8823   62.066   2.8046   60.558   4.7592   62.868   3.4714   77.722   3.0617   79.239   2.1905 -1.516846 3.764581 
1 1 1   -6    1    9 o  157.431   3.4857  246.194   9.3550  254.731   19.297  243.571   10.696  158.988   6.0686  155.875   3.4310 3.113358 6.971337 
1 1 1   -6    1   10 o  133.950   5.1135  180.342   13.699  180.342   13.699  ?   ?   133.950   5.1135  ?   ?       ?      ? 
1 1 1   -6    1   11 o  131.311   3.5439   0.0000   0.0000  ?   ?   172.861   9.3072  ?   ?   131.311   3.5439      ?      ? 
1 1 1   -6    1   12 o   71.970   1.5853   53.953   2.1222   45.828   3.6019   58.273   2.6264   67.633   2.6628   76.307   1.7210 -8.673637 3.170551 
1 1 1   -6    1   13 o   56.651   1.3897   32.662   1.5276   29.796   2.4180   34.565   1.9706   54.539   2.2168   58.763   1.6768 -4.224655 2.779479 
1 1 1   -6    2    1 o   83.845   1.9064   71.691   2.8373   67.644   5.3812   73.249   3.3392   82.143   3.2755   85.548   1.9517 -3.404877 3.812873 
1 1 1   -6    2    2 o  117.552   2.6160  138.031   5.2924  139.743   10.713  137.479   6.0871  117.941   4.5416  117.163   2.5977 0.7781067 5.232059 
1 1 1   -6    2    3 o  159.291   3.5145  255.016   9.6870  255.412   19.390  254.884   11.183  159.151   6.0915  159.430   3.5071 -0.2783813 7.028977 
1 1 1   -6    2    4 o  172.148   3.8326  292.004   11.074  310.369   23.502  286.763   12.555  175.233   6.7059  169.062   3.7131 6.170609 7.665265 
1 1 1   -6    2    5 o   36.268   1.5652   13.128   1.1334   14.203   1.6540   12.176   1.5562   37.663   2.1957   34.872   2.2313 2.791412 3.130466 
1 1 1   -6    2    6 o  131.513   3.1411  165.422   7.3119  192.286   14.630  156.478   8.4417  138.133   5.2958  124.894   3.3796 13.23867 6.282238 
1 1 1   -6    2    7 f  109.962   2.3649  126.288   4.8643  105.736   8.1259  137.766   6.0725  102.641   3.9584  117.282   2.5888 -14.64102 4.729796 
1 1 1   -6    2    8 o  150.618   3.5014  230.464   10.094  220.600   16.738  236.102   12.654  147.917   5.6578  153.320   4.1265 -5.402756 7.002760 
1 1 1   -6    2    9 o   64.665   1.6045   40.802   1.8971   44.467   3.5493   39.336   2.2446   66.633   2.6633   62.697   1.7901 3.936001 3.208978 
1 1 1   -6    2   10 o   42.506   1.2799   17.636   1.0118   19.275   1.8371   16.922   1.2122   43.885   2.0932   41.128   1.4736 2.756832 2.559867 
1 1 1   -6    2   11 o  190.449   4.1079  376.496   14.290  336.671   25.439  394.856   17.273  182.576   6.9667  198.323   4.3548 -15.74722 8.215809 
1 1 1   -6    2   12 o   54.814   1.6229   0.0000   0.0000  ?   ?    30.067   1.7792  ?   ?    54.814   1.6229      ?      ? 
1 1 1   -6    2   13 o   69.745   1.5453   50.629   1.9882   43.569   3.4410   54.166   2.4359   65.927   2.6097   73.562   1.6557 -7.634911 3.090594 
1 1 1   -6    2   14 o   46.302   1.4659   20.828   1.3368   25.838   2.1187   17.514   1.7230   50.788   2.0859   41.815   2.0602 8.972717 2.931771 
1 1 1   -6    3    1 o  257.531   5.7400  671.077   25.446  679.531   51.367  668.328   29.292  257.561   9.9718  257.502   5.6878 0.5853271E-01 11.47994 
1 1 1   -6    3    2 o  135.589   3.0240  181.636   6.9337  190.275   14.516  179.083   7.8923  137.492   5.2788  133.686   2.9518 3.806839 6.048046 
1 1 1   -6    3    3 o  105.752   2.4151  106.252   4.1358  122.353   9.4039  102.391   4.6051  110.377   4.2599  101.127   2.2769 9.250687 4.830217 
1 1 1   -6    3    4 o  169.479   3.7707  283.958   10.768  299.229   22.679  279.513   12.235  172.051   6.5908  166.907   3.6652 5.144196 7.541354 
1 1 1   -6    3    5 o  249.888   6.8492  637.044   34.085  676.746   51.120  605.266   45.735  256.682   9.9578  243.094   9.4069 13.58824 13.69844 
1 1 1   -6    3    6 o  250.087   5.5747  632.112   23.910  643.017   48.582  628.626   27.466  250.454   9.6988  249.719   5.4994 0.7356110 11.14947 
1 1 1   -6    3    7 o  228.838   5.0353  534.910   20.217  519.551   39.268  540.450   23.583  225.913   8.6910  231.762   5.0877 -5.849380 10.07064 
1 1 1   -6    3    8 o   20.293   1.6193   4.2414   0.5424   3.9144   1.1384   4.3374   0.6169   19.765   2.8799   20.821   1.4813 -1.055811 3.238554 
1 1 1   -6    3    9 o   83.776   1.9792   71.479   3.2267   64.673   5.0532   76.165   4.1927   80.333   3.1451   87.218   2.4036 -6.884315 3.958417 
1 1 1   -6    3   10 o  146.573   3.3937  218.448   9.5802  205.654   15.590  226.211   12.144  142.986   5.4515  150.160   4.0436 -7.174225 6.787414 
1 1 1   -6    3   11 o   84.455   1.8392   74.311   2.9037   62.724   4.8706   80.699   3.6166   79.117   3.0781   89.793   2.0139 -10.67660 3.678376 
1 1 1   -6    3   12 o   34.467   1.9343   11.892   1.3334   11.892   1.3334  ?   ?    34.467   1.9343  ?   ?       ?      ? 
1 1 1   -6    3   13 o   69.358   1.9122   0.0000   0.0000  ?   ?    48.169   2.6525  ?   ?    69.358   1.9122      ?      ? 
1 1 1   -6    3   14 o   66.564   1.8863   44.412   2.5080   44.002   3.4534   44.869   3.6483   66.244   2.6065   66.884   2.7273 -0.6403732 3.772584 
1 1 1   -6    3   15 o  217.879   6.0739  489.384   26.230  456.115   34.441  535.332   40.475  209.536   8.2183  226.223   8.9458 -16.68683 12.14777 
1 1 1   -6    3   16 o   45.881   1.4000   21.155   1.2823   21.633   1.7731   20.630   1.8566   46.431   1.9094   45.331   2.0479 1.100418 2.799919 
1 1 1   -6    4    1 o  134.875   2.5870  182.489   6.9768  185.042   9.9962  180.064   9.7419  135.791   3.6807  133.958   3.6362 1.833282 5.173934 
1 1 1   -6    4    2 o  164.359   3.1364  271.465   10.310  271.573   14.586  271.356   14.575  164.392   4.4363  164.327   4.4347 0.6544495E-01 6.272738 
1 1 1   -6    4    3 o  153.417   2.9325  235.430   8.9700  248.046   13.335  225.005   12.122  157.140   4.2431  149.694   4.0491 7.446259 5.865037 
1 1 1   -6    4    4 o  117.197   2.5969  138.214   5.2893  137.082   10.496  138.599   6.1237  116.771   4.4944  117.623   2.6031 -0.8522339 5.193799 
1 1 1   -6    4    5 o   57.734   1.4064   35.297   1.5209   26.810   2.4467   40.641   1.9416   51.738   2.3646   63.730   1.5233 -11.99205 2.812748 
1 1 1   -6    4    6 o  201.286   4.7114  410.298   17.914  407.533   30.826  411.707   22.012  200.409   7.6909  202.163   5.4441 -1.754822 9.422736 
1 1 1   -6    4    7 o   68.105   1.5725   48.443   1.9627   41.217   3.4255   51.975   2.3948   64.142   2.6702   72.068   1.6615 -7.925972 3.144949 
1 1 1   -6    4    8 o   62.255   1.5736   37.844   1.7923   41.156   3.3481   36.514   2.1220   64.104   2.6115   60.406   1.7564 3.697601 3.147220 
1 1 1   -6    4    9 o   78.577   1.7893   61.694   2.4325   62.105   4.8799   61.558   2.8060   78.722   3.0994   78.431   1.7889 0.2916718 3.578602 
1 1 1   -6    4   10 f   64.350   1.6021   40.980   1.9239   42.765   3.4348   40.164   2.3224   65.348   2.6281   63.353   1.8329 1.994713 3.204105 
1 1 1   -6    4   11 o   94.742   2.2419   89.501   3.9822   91.347   7.0088   88.620   4.8392   95.421   3.6726   94.064   2.5723 1.357262 4.483807 
1 1 1   -6    4   12 f  116.051   2.5098  139.620   5.3405  123.621   9.4225  147.192   6.4822  110.902   4.2481  121.200   2.6742 -10.29772 5.019692 
1 1 1   -6    4   13 o  117.599   2.5486  143.557   5.4976  127.025   9.6886  151.407   6.6766  112.319   4.3130  122.880   2.7167 -10.56061 5.097286 
1 1 1   -6    4   14 o   84.006   2.3282   70.052   3.8711   65.447   5.0594   76.556   6.0124   80.733   3.1334   87.280   3.4444 -6.546204 4.656346 
1 1 1   -6    4   16 o   63.317   1.8002   39.446   2.2342   36.112   2.8422   44.838   3.6143   59.921   2.3716   66.712   2.7089 -6.790512 3.600352 
1 1 1   -6    4   17 o   11.015   2.2274   1.1272   0.4608   0.9754   0.5298   1.5992   0.9339   9.6643   2.6588   12.366   3.5744 -2.702121 4.454855 
1 1 1   -6    5    1 o   98.348   1.9238   95.959   3.7563   89.479   4.9618  104.660   5.7490   94.503   2.6252  102.192   2.8128 -7.688660 3.847562 
1 1 1   -6    5    2 o  116.078   2.2495  135.106   5.2223  135.102   7.3944  135.110   7.3766  116.076   3.1852  116.080   3.1774 -0.4486084E-02 4.498994 
1 1 1   -6    5    3 o  115.153   2.2244  132.810   5.1190  136.492   7.4190  129.465   7.0721  116.671   3.1795  113.635   3.1118 3.036354 4.448835 
1 1 1   -6    5    4 o   74.702   1.5067   55.815   2.2495   57.423   3.2574   54.348   3.1104   75.729   2.1507   73.676   2.1109 2.053795 3.013470 
1 1 1   -6    5    5 o  160.811   3.7524  262.585   11.513  253.741   19.272  267.493   14.355  158.498   6.0795  163.123   4.4002 -4.625046 7.504841 
1 1 1   -6    5    6 o  202.094   4.8028  397.668   17.425  379.679   20.331  447.451   33.822  194.236   5.2336  209.952   8.0547 -15.71611 9.605640 
1 1 1   -6    5    7 o  129.108   2.8622  166.222   6.3280  169.790   12.928  165.098   7.2567  129.866   4.9776  128.351   2.8269 1.514893 5.724338 
1 1 1   -6    5    8 o   70.843   1.7880   44.353   2.0921   61.176   4.8025   40.413   2.3242   78.138   3.0731   63.549   1.8287 14.58912 3.576056 
1 1 1   -6    5    9 o   83.248   1.9998   68.902   3.1135   70.893   5.5173   67.972   3.7714   84.098   3.2803   82.397   2.2885 1.700890 3.999698 
1 1 1   -6    5   10 o   80.002   2.2367   63.860   3.5645   61.176   4.7932   67.180   5.3317   78.135   3.0673   81.868   3.2562 -3.733253 4.473403 
1 1 1   -6    5   11 o  149.502   3.2552  229.467   8.7293  213.916   16.215  235.813   10.358  145.670   5.5655  153.334   3.3778 -7.663330 6.510340 
1 1 1   -6    5   12 o  157.489   3.4039  257.368   9.7767  230.471   17.459  269.656   11.801  151.076   5.7781  163.901   3.5999 -12.82555 6.807772 
1 1 1   -6    5   13 o   98.201   2.1483   99.595   3.8283   89.923   6.9160  103.868   4.5967   94.586   3.6559  101.816   2.2574 -7.230453 4.296688 
1 1 1   -6    5   14 o   47.630   1.6001   22.636   1.5020   22.162   1.9541   23.319   2.3480   47.032   2.0774   48.227   2.4343 -1.195339 3.200268 
1 1 1   -6    5   15 o  103.790   2.8613  102.388   5.6542   89.428   6.8479  130.151   10.023   94.181   3.6355  113.398   4.4193 -19.21728 5.722502 
1 1 1   -6    5   17 o   27.945   1.3719   7.7520   0.7147   7.5565   0.8612   8.1847   1.2811   27.423   1.5702   28.468   2.2500 -1.045044 2.743739 
1 1 1   -6    5   18 f   9.9735   3.5632   0.0000   0.0000  ?   ?    0.9017   0.9014  ?   ?    9.9735   3.5632      ?      ? 
1 1 1   -6    6    1 o  167.598   3.2046  282.199   10.733  275.504   14.826  289.571   15.558  165.523   4.4786  169.673   4.5848 -4.150681 6.409269 
1 1 1   -6    6    2 o   72.923   1.4918   53.226   2.1752   52.391   3.0372   54.104   3.1168   72.337   2.0993   73.509   2.1200 -1.172417 2.983533 
1 1 1   -6    6    3 o   97.698   1.9074   95.459   3.7215   92.434   5.0994   98.906   5.4433   96.048   2.6546   99.347   2.7396 -3.299019 3.814735 
1 1 1   -6    6    4 o  131.253   2.5183  170.093   6.5286  156.386   8.4668  190.193   10.253  124.858   3.3906  137.649   3.7244 -12.79093 5.036554 
1 1 1   -6    6    5 o  158.367   3.7265  249.877   10.965  259.590   19.705  245.521   13.196  160.382   6.1432  156.352   4.2201 4.029587 7.453080 
1 1 1   -6    6    6 o   25.682   1.5253   6.1437   0.7511   5.0739   0.9164   8.3332   1.3111   22.514   2.0353   28.849   2.2723 -6.335148 3.050544 
1 1 1   -6    6    7 o  170.989   3.2577  293.331   11.123  283.898   15.221  304.139   16.293  168.061   4.5285  173.917   4.6843 -5.856873 6.515336 
1 1 1   -6    6    8 o  206.615   4.8314  432.080   18.891  427.956   32.367  434.210   23.265  205.536   7.8739  207.693   5.6009 -2.157257 9.662720 
1 1 1   -6    6    9 o  124.595   2.6929  160.826   6.1447  142.528   10.868  169.425   7.4498  119.134   4.5610  130.055   2.8641 -10.92075 5.385736 
1 1 1   -6    6   10 o  165.744   3.8547  278.318   12.183  269.925   20.439  282.944   15.174  163.633   6.2452  167.854   4.5200 -4.220810 7.709318 
1 1 1   -6    6   11 o   82.316   1.8445   69.035   2.6958   65.354   5.1151   70.451   3.1722   80.736   3.1678   83.896   1.8905 -3.159637 3.689016 
1 1 1   -6    6   12 o  128.434   2.8051  168.917   6.4268  158.681   12.071  172.966   7.5922  125.521   4.8085  131.347   2.8901 -5.826324 5.610198 
1 1 1   -6    6   13 o   49.410   1.2579   25.924   1.1385   20.435   1.9399   28.808   1.4061   45.165   2.1476   53.655   1.3103 -8.490360 2.515742 
1 1 1   -6    6   14 o   28.967   1.8975   7.7014   1.0483   6.0991   1.2709   11.112   1.8542   24.659   2.5769   33.275   2.7861 -8.616716 3.795100 
1 1 1   -6    6   15 o   28.767   1.7175   6.6295   0.8825   4.3136   1.0187   13.597   1.7669   20.729   2.4572   36.805   2.4003 -16.07655 3.435010 
1 1 1   -6    6   16 o   35.463   1.4821   12.708   1.0251   12.938   1.3182   12.356   1.6304   35.894   1.8363   35.033   2.3270 0.8607368 2.964284 
1 1 1   -6    6   17 o   10.066   2.5833   0.9201   0.6503   1.2043   0.7312  -0.1555   1.4225   10.766   3.1793   9.3654   4.0727 1.401115 5.166695 
1 1 1   -6    6   19 o   13.717   3.0717   0.0000   0.0000  ?   ?    2.0491   0.8216  ?   ?    13.717   3.0717      ?      ? 
1 1 1   -6    7    1 o  194.977   3.7316  382.203   14.535  371.258   19.984  394.495   21.179  192.037   5.2031  197.918   5.3503 -5.880630 7.463131 
1 1 1   -6    7    2 o   70.376   1.4654   49.279   2.0546   46.273   2.7612   53.008   3.0753   67.988   2.0307   72.764   2.1132 -4.776695 2.930731 
1 1 1   -6    7    3 o   65.380   1.3951   42.542   1.8177   40.004   2.4469   45.666   2.7152   63.218   1.9353   67.541   2.0100 -4.322964 2.790255 
1 1 1   -6    7    4 o   91.874   1.8066   84.466   3.3173   82.616   4.5900   86.489   4.7997   90.823   2.5269   92.924   2.5826 -2.101364 3.613157 
1 1 1   -6    7    5 o  104.352   2.0243  108.470   4.2058  102.824   5.6352  115.570   6.3192  101.310   2.7812  107.394   2.9421 -6.084091 4.048541 
1 1 1   -6    7    6 o   45.597   1.1590   20.236   1.0412   17.531   1.3398   24.361   1.6546   41.856   1.6005   49.338   1.6768 -7.482437 2.318046 
1 1 1   -6    7    7 o   80.638   1.5966   65.038   2.5732   66.669   3.7220   63.544   3.5615   81.605   2.2805   79.672   2.2351 1.933334 3.193173 
1 1 1   -6    7    8 o  123.168   2.3728  149.977   5.7821  138.692   7.5395  166.092   9.0097  117.634   3.2047  128.703   3.5002 -11.06828 4.745667 
1 1 1   -6    7    9 f  155.795   2.9696  243.527   9.2518  245.658   13.213  241.477   12.958  156.460   4.2226  155.129   4.1766 1.331268 5.939229 
1 1 1   -6    7   10 o  154.913   3.4059  242.688   9.2739  237.774   18.028  244.456   10.815  153.665   5.8660  156.161   3.4626 -2.496490 6.811746 
1 1 1   -6    7   11 o  185.529   7.1043  348.739   26.361  348.739   26.361  ?   ?   185.529   7.1043  ?   ?       ?      ? 
1 1 1   -6    7   12 o  217.215   4.7685  487.765   18.452  459.210   34.688  499.033   21.791  211.930   8.1839  222.499   4.8968 -10.56976 9.537045 
1 1 1   -6    7   13 o   60.398   1.4296   38.048   1.5732   32.739   2.7837   40.539   1.9069   57.153   2.4353   63.643   1.4981 -6.490429 2.859240 
1 1 1   -6    7   14 o   63.951   1.9289   40.341   2.4273   37.411   3.1192   44.838   3.8649   61.072   2.5537   66.831   2.8916 -5.758877 3.857775 
1 1 1   -6    7   15 o   57.886   1.7727   31.899   1.9594   28.215   2.3836   39.577   3.4410   53.025   2.2477   62.747   2.7420 -9.722309 3.545455 
1 1 1   -6    7   16 o   17.076   2.4914   2.7410   0.7431   2.3601   0.8587   3.8773   1.4831   15.019   2.9642   19.133   4.0051 -4.113937 4.982715 
1 1 1   -6    7   17 o   54.486   1.6580   30.082   1.8005   30.065   2.4464   30.102   2.6593   54.499   2.2445   54.472   2.4410 0.2656555E-01 3.316040 
1 1 1   -6    7   18 o   28.836   1.4280   8.1788   0.7736   7.7267   0.9333   9.1718   1.3832   27.661   1.6870   30.011   2.3045 -2.349604 2.855961 
1 1 1   -6    7   19 o   9.1483   3.4697   0.0000   0.0000  ?   ?    0.6897   0.8745  ?   ?    9.1483   3.4697      ?      ? 
1 1 1   -6    7   20 o   18.680   2.2065   0.0000   0.0000  ?   ?    3.6390   0.8243  ?   ?    18.680   2.2065      ?      ? 
1 1 1   -6    8    1 o  171.103   6.5703   0.0000   0.0000  ?   ?   295.732   22.484  ?   ?   171.103   6.5703      ?      ? 
1 1 1   -6    8    2 o   69.895   2.9729   48.953   4.1558   48.953   4.1558  ?   ?    69.895   2.9729  ?   ?       ?      ? 
1 1 1   -6    8    3 o  172.445   3.2979  298.648   11.368  292.469   15.762  305.345   16.411  170.596   4.6197  174.294   4.7078 -3.698303 6.595823 
1 1 1   -6    8    4 o   40.921   1.1924   16.459   0.9649   13.469   1.2794   20.403   1.4693   36.687   1.7437   45.155   1.6269 -8.468540 2.384852 
1 1 1   -6    8    5 o  103.735   2.0215  107.686   4.1883  110.765   6.1160  104.968   5.7475  105.125   2.9089  102.345   2.8079 2.779892 4.043015 
1 1 1   -6    8    6 o  125.630   3.0088  151.994   6.7810  173.318   13.225  144.389   7.8982  131.253   5.0382  120.007   3.2907 11.24607 6.017629 
1 1 1   -6    8    7 o  178.298   3.4191  317.710   12.137  337.150   18.234  302.245   16.264  183.142   4.9781  173.453   4.6882 9.688599 6.838198 
1 1 1   -6    8    8 o   42.495   1.1355   17.643   0.9529   20.966   1.4985   15.387   1.2347   45.775   1.6368   39.216   1.5742 6.559143 2.270953 
1 1 1   -6    8    9 o   37.092   1.1683   13.734   0.8653   14.332   1.2676   13.213   1.1842   37.846   1.6747   36.339   1.6294 1.507149 2.336574 
1 1 1   -6    8   10 f  126.220   2.4165  159.594   6.0951  155.749   8.4159  163.836   8.8393  124.627   3.3764  127.813   3.4579 -3.186256 4.832963 
1 1 1   -6    8   11 o  152.836   3.5699  236.308   10.364  231.771   17.582  238.724   12.830  151.535   5.8014  154.137   4.1619 -2.602142 7.139854 
1 1 1   -6    8   12 o   65.764   1.5501   44.347   1.8133   41.063   3.4100   45.642   2.1411   63.999   2.6641   67.528   1.5853 -3.529255 3.100126 
1 1 1   -6    8   13 o   51.837   1.3500   28.033   1.2632   24.223   2.2741   29.734   1.5192   49.166   2.3126   54.509   1.3936 -5.342278 2.700057 
1 1 1   -6    8   14 o   40.305   1.7984   15.676   1.3808   14.398   1.6821   18.316   2.4180   37.898   2.2192   42.711   2.8306 -4.813007 3.596849 
1 1 1   -6    8   15 o   35.661   1.7410   12.371   1.1878   11.474   1.4565   14.151   2.0525   33.813   2.1538   37.509   2.7360 -3.696220 3.482079 
1 1 1   -6    8   16 o   35.511   1.6249   12.475   1.0905   12.016   1.3278   13.427   1.9114   34.568   1.9206   36.454   2.6216 -1.886684 3.249880 
1 1 1   -6    8   17 o   33.855   1.5057   11.453   0.9733   11.146   1.2012   12.040   1.6605   33.254   1.8062   34.456   2.4095 -1.202503 3.011322 
1 1 1   -6    8   18 f   16.793   2.3419   3.3050   0.6696   3.6607   0.7823   2.3298   1.2953   18.986   2.0601   14.599   4.2063 4.387237 4.683703 
1 1 1   -6    8   19 o   22.055   2.2624   0.0000   0.0000  ?   ?    5.0222   0.9979  ?   ?    22.055   2.2624      ?      ? 
1 1 1   -6    8   20 o   10.786   3.6589   0.0000   0.0000  ?   ?    1.2820   0.9419  ?   ?    10.786   3.6589      ?      ? 
1 1 1   -6    8   21 o   6.0828   2.7353   0.0000   0.0000  ?   ?   -0.1937   0.6969  ?   ?    6.0828   2.7353      ?      ? 
1 1 1   -6    9    1 o  146.856   4.0018  217.391   11.747  213.174   16.289  221.962   16.957  145.385   5.6020  148.326   5.7162 -2.940628 8.003610 
1 1 1   -6    9    2 o   82.555   2.3496   67.118   3.8302   61.084   4.9603   76.030   6.0279   78.052   3.1776   87.058   3.4620 -9.005348 4.699207 
1 1 1   -6    9    3 o  108.366   2.9767  117.952   6.4503  116.350   9.0202  119.630   9.2275  107.615   4.1910  109.117   4.2283 -1.501839 5.953349 
1 1 1   -6    9    4 o   47.938   1.4353   23.190   1.3394   16.728   1.8517   30.281   1.9398   40.872   2.2652   55.005   1.7633 -14.13348 2.870627 
1 1 1   -6    9    5 o  187.742   3.5821  353.802   13.425  341.562   18.314  368.016   19.736  184.264   4.9696  191.221   5.1605 -6.957825 7.164291 
1 1 1   -6    9    6 o   44.113   1.3922   19.013   1.1751   21.036   2.0185   17.976   1.4452   45.841   2.2016   42.385   1.7048 3.456341 2.784499 
1 1 1   -6    9    7 f  202.043   3.8570  410.909   15.586  410.492   21.988  411.331   22.095  201.942   5.4441  202.143   5.4652 -0.2011414 7.714077 
1 1 1   -6    9    8 o   58.500   1.2917   34.246   1.5112   33.806   2.1364   34.686   2.1379   58.124   1.8378   58.876   1.8156 -0.7519188 2.583393 
1 1 1   -6    9    9 o  249.543   4.7561  628.426   23.737  626.700   33.486  630.170   33.652  249.201   6.7186  249.885   6.7336 -0.6840210 9.512134 
1 1 1   -6    9   10 o  115.319   3.1522   0.0000   0.0000  ?   ?   133.332   7.2702  ?   ?   115.319   3.1522      ?      ? 
1 1 1   -6    9   11 o  198.267   3.7855  396.404   15.010  393.600   21.081  399.287   21.376  197.561   5.3354  198.972   5.3716 -1.410812 7.571020 
1 1 1   -6    9   12 f   82.783   2.3541   68.321   3.8718   64.766   5.1367   72.997   5.8917   80.322   3.1976   85.245   3.4558 -4.923767 4.708170 
1 1 1   -6    9   13 o   72.232   1.6528   54.666   2.2285   45.085   3.7195   60.031   2.7834   67.038   2.7742   77.427   1.7974 -10.38944 3.305557 
1 1 1   -6    9   14 o  119.856   3.3061  139.764   7.6725  124.333   9.5215  168.336   12.956  110.912   4.2924  128.800   5.0296 -17.88800 6.612206 
1 1 1   -6    9   15 o   30.166   1.9488   8.7742   1.1170   8.0052   1.3557   10.400   1.9714   28.220   2.4020   32.113   3.0696 -3.892910 3.897640 
1 1 1   -6    9   16 f   42.003   1.7125   17.639   1.3805   17.227   1.7158   18.396   2.3245   41.365   2.0740   42.642   2.7256 -1.276875 3.425029 
1 1 1   -6    9   17 o   27.904   1.7547   7.6240   0.8726   7.3090   1.0147   8.5189   1.7103   26.921   1.8845   28.886   2.9604 -1.965010 3.509301 
1 1 1   -6    9   18 o   24.177   1.7119   5.2661   0.7317   4.5612   0.8346   7.6091   1.5215   21.193   1.9690   27.160   2.8010 -5.967781 3.423806 
1 1 1   -6    9   19 f   12.430   2.2597   1.4329   0.5745   0.7532   0.7009   2.8246   1.0029   8.8555   3.1442   16.004   3.2464 -7.148521 4.519398 
1 1 1   -6    9   20 o   6.6724   2.9962   0.0000   0.0000  ?   ?   -0.2264   0.8333  ?   ?    6.6724   2.9962      ?      ? 
1 1 1   -6   10    1 o  271.054   5.1862  742.982   28.091  725.444   38.771  762.360   40.755  267.733   7.2406  274.375   7.4269 -6.642548 10.37237 
1 1 1   -6   10    2 o  177.135   4.8203  311.392   16.825  351.524   26.692  284.933   21.673  186.324   7.1629  167.946   6.4524 18.37769 9.640578 
1 1 1   -6   10    3 o   74.446   2.1654   55.485   3.2242   55.485   3.2242  ?   ?    74.446   2.1654  ?   ?       ?      ? 
1 1 1   -6   10    4 o   84.151   2.0516   71.773   3.3105   74.004   4.1663   67.953   5.4523   85.969   2.4232   82.333   3.3112 3.636528 4.103112 
1 1 1   -6   10    5 f  100.644   2.7616  101.592   5.5578  100.321   7.7762  102.920   7.9464  100.002   3.8880  101.286   3.9228 -1.284370 5.523117 
1 1 1   -6   10    6 o   91.313   2.5264   83.378   4.6021   86.736   6.8046   80.547   6.2476   92.996   3.6585   89.629   3.4852 3.367065 5.052892 
1 1 1   -6   10    7 f  259.305   7.0690  685.948   36.651  695.003   52.543  677.365   51.151  260.934   10.068  257.675   9.9254 3.258453 14.13800 
1 1 1   -6   10    8 o  152.926   4.1372  235.596   12.653  236.629   18.000  234.587   17.790  153.253   5.8727  152.598   5.8289 0.6543274 8.274372 
1 1 1   -6   10    9 o   88.237   3.4911   78.072   6.1610   78.072   6.1610  ?   ?    88.237   3.4911  ?   ?       ?      ? 
1 1 1   -6   10   10 o   48.578   1.4392   23.856   1.3212   22.905   2.2540   24.354   1.6307   47.824   2.3565   49.332   1.6528 -1.508148 2.878347 
1 1 1   -6   10   11 o   37.332   1.2160   13.233   0.8837   10.208   1.1177   18.276   1.4432   31.934   1.7501   42.730   1.6887 -10.79644 2.431993 
1 1 1   -6   10   12 o  120.989   3.3024   0.0000   0.0000  ?   ?   147.010   7.9911  ?   ?   120.989   3.3024      ?      ? 
1 1 1   -6   10   13 o   78.015   1.9154   61.950   2.8883   57.432   4.6385   64.812   3.6913   75.621   3.0669   80.409   2.2953 -4.787514 3.830750 
1 1 1   -6   10   14 o   76.454   1.8937   59.173   2.7647   57.154   4.6199   60.299   3.4509   75.377   3.0645   77.532   2.2255 -2.154510 3.787371 
1 1 1   -6   10   15 o   41.550   1.8183   17.301   1.4614   17.044   1.8393   17.740   2.4065   41.171   2.2338   41.928   2.8698 -0.7576370 3.636674 
1 1 1   -6   10   16 o   36.935   1.7650   13.637   1.2325   13.318   1.5060   14.284   2.1447   36.353   2.0714   37.517   2.8584 -1.163754 3.530019 
1 1 1   -6   10   17 o   18.788   2.6789   3.7646   0.9032   3.8061   1.0731   3.6638   1.6722   19.305   2.7795   18.272   4.5805 1.032900 5.357848 
1 1 1   -6   10   18 o   22.143   1.9297   4.4398   0.7380   3.8897   0.8327   6.4549   1.5936   19.504   2.1347   24.782   3.2153 -5.277870 3.859406 
1 1 1   -6   10   19 f   12.639   2.4752   1.8769   0.6438   2.1416   0.7730   1.2771   1.1635   14.032   2.8536   11.245   4.0452 2.786583 4.950371 
1 1 1   -6   10   20 o   7.8196   2.3010   0.3240   0.5890   0.3661   0.7625   0.2617   0.9277   7.6792   3.1345   7.9600   3.3696 -0.2807851 4.602096 
1 1 1   -6   11    1 o  228.806   4.3683  526.978   19.969  512.889   27.482  542.735   29.064  225.596   6.0910  232.016   6.2633 -6.419815 8.736694 
1 1 1   -6   11    2 o   50.966   1.2784   25.979   1.3028   25.336   1.8173   26.658   1.8687   50.318   1.8058   51.614   1.8102 -1.296093 2.556899 
1 1 1   -6   11    3 o   95.115   2.6610   89.084   4.9886   81.692   6.4302  100.259   7.9062   90.264   3.5619   99.966   3.9544 -9.701881 5.322073 
1 1 1   -6   11    4 o   62.810   1.9684   39.516   2.4720   39.547   3.4534   39.485   3.5400   62.836   2.7479   62.784   2.8192 0.5180359E-01 3.936846 
1 1 1   -6   11    5 o  124.736   2.4020  155.552   5.9798  149.617   8.1453  162.491   8.8068  122.168   3.3336  127.304   3.4590 -5.135971 4.803905 
1 1 1   -6   11    6 o   78.547   1.6083   61.758   2.5263   61.298   3.5511   62.230   3.5949   78.251   2.2690   78.843   2.2798 -0.5922394 3.216511 
1 1 1   -6   11    7 o   40.633   1.2379   16.540   1.0048   16.021   1.4430   17.029   1.3998   40.012   1.8032   41.254   1.6966 -1.242039 2.475901 
1 1 1   -6   11    8 o  172.860   3.2960  300.101   11.395  299.211   16.071  301.000   16.159  172.604   4.6556  173.117   4.6671 -0.5133209 6.592099 
1 1 1   -6   11    9 o   56.770   1.2854   32.227   1.4588   31.261   2.0252   33.268   2.1030   55.887   1.8119   57.654   1.8238 -1.766365 2.570840 
1 1 1   -6   11   11 o   77.248   1.5721   59.744   2.4275   58.750   3.3681   60.819   3.5020   76.581   2.1990   77.915   2.2473 -1.334030 3.144200 
1 1 1   -6   11   13 o   19.055   1.6890   3.5961   0.6180   3.7982   1.0427   3.4866   0.7673   19.456   2.6798   18.654   2.0566 0.8020153 3.378005 
1 1 1   -6   11   14 o   60.568   2.5698   36.854   3.1130   36.854   3.1130  ?   ?    60.568   2.5698  ?   ?       ?      ? 
1 1 1   -6   11   15 o   22.153   1.4961   0.0000   0.0000  ?   ?    4.9224   0.6629  ?   ?    22.153   1.4961      ?      ? 
1 1 1   -6   11   18 o   12.830   2.7015   1.7790   0.7144   1.7174   0.8726   1.9043   1.2443   12.500   3.4007   13.159   4.1986 -0.6595392 5.403059 
1 1 1   -6   11   19 f   11.560   2.7043   1.4293   0.6831   1.2798   0.8172   1.7759   1.2443   10.714   3.4011   12.406   4.2053 -1.692429 5.408515 
1 1 1   -6   11   20 o   10.027   2.5802   1.0165   0.6334   0.9416   0.7615   1.1845   1.1412   9.4204   3.2840   10.634   3.9806 -1.213094 5.160428 
1 1 1   -6   12    1 o  175.703   3.3604  309.816   11.796  301.208   16.226  319.464   17.178  173.130   4.6859  178.275   4.8178 -5.144684 6.720834 
1 1 1   -6   12    2 o  115.189   2.2386  131.212   5.1040  121.462   6.6662  145.025   7.9348  110.098   3.0274  120.281   3.2984 -10.18330 4.477145 
1 1 1   -6   12    3 o  244.123   4.6671  596.854   22.641  561.112   30.043  643.840   34.446  235.814   6.3700  252.433   6.8228 -16.61958 9.334239 
1 1 1   -6   12    4 o   73.966   3.1962   0.0000   0.0000  ?   ?    54.833   4.7283  ?   ?    73.966   3.1962      ?      ? 
1 1 1   -6   12    5 o   92.523   3.6705   85.839   6.7922   85.839   6.7922  ?   ?    92.523   3.6705  ?   ?       ?      ? 
1 1 1   -6   12    6 o  159.102   3.0409  254.037   9.6747  251.282   13.539  256.912   13.829  158.223   4.2786  159.980   4.3222 -1.756607 6.081756 
1 1 1   -6   12    7 o  198.338   3.7801  395.390   14.986  404.121   21.649  387.358   20.766  200.426   5.4006  196.249   5.2906 4.177216 7.560233 
1 1 1   -6   12    8 o   29.386   1.4535   8.4294   0.8419   10.732   1.3037   6.7822   1.1027   32.743   1.9908   26.028   2.1183 6.715097 2.907009 
1 1 1   -6   12    9 o  111.172   3.0634   0.0000   0.0000  ?   ?   123.900   6.8113  ?   ?   111.172   3.0634      ?      ? 
1 1 1   -6   12   10 o  175.357   3.3543  308.721   11.733  323.320   17.368  296.464   15.914  179.130   4.8479  171.584   4.6372 7.545654 6.708652 
1 1 1   -6   12   11 o   21.112   1.8079   4.4135   0.7579   4.9407   1.1592   4.0199   1.0017   22.198   2.6111   20.025   2.5011 2.172810 3.615706 
1 1 1   -6   12   12 o   71.453   1.4905   50.899   2.1224   48.307   2.8591   54.080   3.1676   69.440   2.0587   73.466   2.1559 -4.026039 2.980951 
1 1 1   -6   12   13 o   32.774   1.2890   10.736   0.8437   11.229   1.2347   10.305   1.1556   33.477   1.8441   32.072   1.8016 1.405258 2.578073 
1 1 1   -6   12   14 o   50.570   2.9047   0.0000   0.0000  ?   ?    25.755   2.9378  ?   ?    50.570   2.9047      ?      ? 
1 1 1   -6   12   15 o   30.332   1.3251   9.0631   0.6876   9.6112   1.4194   8.8950   0.7859   30.878   2.2984   29.785   1.3194 1.093185 2.650151 
1 1 1   -6   12   16 o   30.315   1.9425   8.9083   1.0629   8.3580   1.2409   10.425   2.0599   28.747   2.1582   31.883   3.2304 -3.136564 3.885065 
1 1 1   -6   12   17 o   23.417   2.2750   5.4421   0.9813   5.0872   1.1626   6.3219   1.8303   22.288   2.6081   24.546   3.7284 -2.258322 4.550019 
1 1 1   -6   12   18 o   12.384   3.0783   1.4750   0.8744   1.2857   1.0317   1.9578   1.6475   11.181   3.8292   13.587   4.8208 -2.405725 6.156579 
1 1 1   -6   12   19 o   5.9259   2.0605  -1.8757   0.7649  -1.9584   0.9357  -1.7090   1.3278   5.0707   2.5061   6.7810   3.2714 -1.710255 4.120988 
1 1 1   -6   13    1 o  251.505   4.8010  638.127   24.146  631.894   33.811  644.615   34.496  250.263   6.7550  252.747   6.8242 -2.483475 9.602071 
1 1 1   -6   13    2 o  173.900   3.3451  301.770   11.576  322.834   17.456  285.231   15.467  179.260   4.8688  168.540   4.5885 10.71948 6.690260 
1 1 1   -6   13    3 o  195.928   3.7384  385.952   14.648  388.274   20.844  383.686   20.590  196.507   5.3036  195.350   5.2700 1.157639 7.476707 
1 1 1   -6   13    4 o  116.629   2.7830  135.243   6.0468  139.712   10.803  133.204   7.2971  117.957   4.5790  115.301   3.1644 2.656296 5.566045 
1 1 1   -6   13    5 o   65.337   1.4466   42.418   1.8829   39.294   2.5289   46.305   2.8203   62.657   2.0181   68.016   2.0733 -5.358967 2.893286 
1 1 1   -6   13    6 o   19.949   3.3925   3.9593   1.3074   3.2832   1.6428   5.1274   2.1593   17.748   4.5937   22.150   4.9935 -4.401142 6.785058 
1 1 1   -6   13    7 o  145.499   2.7906  212.434   8.1192  210.243   11.352  214.729   11.617  144.734   3.9218  146.263   3.9711 -1.529068 5.581252 
1 1 1   -6   13    8 o   92.015   1.8263   84.814   3.3610   84.690   4.7614   84.936   4.7449   91.948   2.5892   92.082   2.5765 -0.1341858 3.652677 
1 1 1   -6   13    9 o  122.422   2.3639  150.263   5.7847  153.412   8.3467  147.352   8.0245  123.651   3.3751  121.192   3.3107 2.459145 4.727756 
1 1 1   -6   13   10 o  206.733   3.9576  432.243   16.363  432.934   23.178  431.556   23.105  206.896   5.6013  206.570   5.5926 0.3259735 7.915293 
1 1 1   -6   13   11 o  113.036   2.1934  128.199   4.9574  130.002   7.1095  126.492   6.9161  113.807   3.1235  112.266   3.0802 1.541077 4.386808 
1 1 1   -6   13   12 o   31.215   1.4498   9.8545   0.8965   8.6037   1.2984   10.994   1.2394   29.299   2.2157   33.131   1.8704 -3.831976 2.899673 
1 1 1   -6   13   13 o   54.866   1.3121   29.993   1.4346   28.160   1.9315   32.249   2.1426   53.009   1.8218   56.723   1.8886 -3.713943 2.624122 
1 1 1   -6   13   14 o   45.178   1.2607   20.127   1.1288   17.775   1.4819   23.378   1.7424   42.090   1.7604   48.266   1.8051 -6.175682 2.521336 
1 1 1   -6   13   15 f   37.970   1.3902   14.449   1.0065   14.720   1.7103   14.306   1.2449   38.205   2.2383   37.736   1.6495 0.4685135 2.780443 
1 1 1   -6   13   16 o   37.933   1.8313   14.234   1.2892   13.612   1.5419   15.679   2.3502   36.697   2.1009   39.168   3.0001 -2.471142 3.662574 
1 1 1   -6   13   17 o   10.772   3.1105   0.4860   0.9755   0.1775   1.1561   1.2489   1.8180   8.9227   3.7686   12.622   4.9495 -3.698961 6.220928 
1 1 1   -6   13   18 o   27.006   2.0123   7.7314   1.0387   7.8196   1.2990   7.5751   1.7298   27.440   2.3670   26.573   3.2548 0.8676071 4.024501 
1 1 1   -6   13   19 o   8.9356   2.6495   0.3868   0.8165   0.8083   1.0159  -0.3818   1.3721   9.5373   3.7081   8.3339   3.7853 1.203425 5.298941 
1 1 1   -6   13   20 o   10.752   2.7905   1.2841   0.7665   1.1462   0.9670   1.5172   1.2573   10.156   3.6844   11.348   4.1920 -1.192496 5.580968 
1 1 1   -6   14    1 o   37.995   1.4728   14.398   1.1161   16.007   1.6282   12.972   1.5328   39.991   2.0357   35.999   2.1289 3.992470 2.945616 
1 1 1   -6   14    2 o  107.085   2.1150  114.845   4.5281  116.809   6.5042  112.998   6.3078  107.971   3.0120  106.198   2.9698 1.773125 4.229905 
1 1 1   -6   14    3 o  132.535   2.5631  175.295   6.7694  166.573   9.1165  186.014   10.107  128.888   3.5366  136.183   3.7107 -7.294983 5.126119 
1 1 1   -6   14    4 o   55.820   1.7231   29.095   1.7241   35.988   3.4224   26.751   1.9959   59.939   2.8549   51.701   1.9303 8.237961 3.446233 
1 1 1   -6   14    5 o   65.289   1.4690   42.424   1.9115   45.523   2.8525   39.898   2.5753   67.440   2.1149   63.138   2.0394 4.301971 2.937983 
1 1 1   -6   14    6 o  150.712   2.8905  228.015   8.7109  231.066   12.467  225.104   12.176  151.693   4.1094  149.730   4.0660 1.963242 5.780964 
1 1 1   -6   14    7 o  184.942   5.0305  346.055   18.587  337.290   25.581  355.857   27.051  182.499   7.0086  187.384   7.2181 -4.884354 10.06095 
1 1 1   -6   14    8 o  141.777   3.3491  201.220   8.8969  205.376   15.670  199.242   10.808  142.696   5.4907  140.857   3.8365 1.838638 6.698238 
1 1 1   -6   14    9 o   57.220   1.3753   32.803   1.5729   31.845   2.2394   33.736   2.2099   56.393   1.9855   58.047   1.9035 -1.653477 2.750563 
1 1 1   -6   14   10 o   49.654   1.3092   24.669   1.2993   23.495   1.8124   25.911   1.8637   48.439   1.8708   50.869   1.8319 -2.430260 2.618312 
1 1 1   -6   14   11 o   88.773   1.7819   78.496   3.1493   73.801   4.2163   84.420   4.7365   85.797   2.4571   91.750   2.5812 -5.952721 3.563709 
1 1 1   -6   14   12 o   72.344   1.5278   51.859   2.1940   47.753   2.8942   57.407   3.3641   69.022   2.0966   75.666   2.2230 -6.644234 3.055681 
1 1 1   -6   14   13 o   23.056   2.7355   5.3458   1.2614   5.3458   1.2614  ?   ?    23.056   2.7355  ?   ?       ?      ? 
1 1 1   -6   14   14 o   96.734   1.9215   94.388   3.7128   91.722   5.0997   97.396   5.4160   95.297   2.6757   98.170   2.7585 -2.872978 3.842967 
1 1 1   -6   14   15 o   76.108   2.2232   0.0000   0.0000  ?   ?    58.571   3.3841  ?   ?    76.108   2.2232      ?      ? 
1 1 1   -6   14   16 o   34.966   1.6239   0.0000   0.0000  ?   ?    12.327   1.1356  ?   ?    34.966   1.6239      ?      ? 
1 1 1   -6   14   17 o   19.177   2.7079   3.9245   0.9419   3.7628   1.1233   4.3074   1.7288   18.963   2.9617   19.391   4.5343 -0.4282074 5.415824 
1 1 1   -6   14   18 o   11.697   3.1003   1.2313   0.9278   0.9639   1.1245   1.8013   1.6419   10.358   3.9327   13.036   4.7938 -2.678669 6.200567 
1 1 1   -6   14   19 o   10.776   2.9067   1.0648   0.8465   0.6498   1.0493   1.8381   1.4324   9.1461   3.6977   12.406   4.4858 -3.260179 5.813377 
1 1 1   -6   15    1 o  104.606   2.0798  109.605   4.3500  108.078   6.0645  111.224   6.2430  103.857   2.9196  105.355   2.9629 -1.497444 4.159673 
1 1 1   -6   15    2 o   93.080   1.8792   86.590   3.4934   90.092   5.1089   83.515   4.7877   94.842   2.6934   91.318   2.6214 3.523376 3.758470 
1 1 1   -6   15    3 o   80.956   1.6919   65.536   2.7373   63.479   3.7822   67.798   3.9666   79.624   2.3750   82.287   2.4102 -2.662567 3.383768 
1 1 1   -6   15    4 o  137.754   2.6583  189.797   7.3060  182.145   9.9221  198.860   10.798  134.741   3.6819  140.768   3.8353 -6.027557 5.316571 
1 1 1   -6   15    5 o   99.914   1.9942  100.020   3.9846  101.199   5.6858   98.882   5.5856  100.492   2.8290   99.336   2.8115 1.155624 3.988424 
1 1 1   -6   15    6 o  120.768   2.3476  145.731   5.6541  139.624   7.6551  153.061   8.3871  118.002   3.2436  123.533   3.3947 -5.531502 4.695197 
1 1 1   -6   15    7 o  152.017   2.9226  231.966   8.8783  238.156   12.873  226.351   12.261  153.940   4.1813  150.094   4.0843 3.846405 5.845109 
1 1 1   -6   15    8 o   29.930   1.5719   8.9102   0.9309   9.3843   1.4402   8.5701   1.2199   30.606   2.3529   29.254   2.0850 1.352047 3.143809 
1 1 1   -6   15    9 o  100.024   2.8138  100.646   5.6286  102.239   7.9990   99.083   7.9217  100.810   3.9674   99.238   3.9912 1.571877 5.627620 
1 1 1   -6   15   10 o  107.674   2.1116  116.221   4.5441  113.359   6.2842  119.357   6.5784  106.290   2.9562  109.058   3.0160 -2.768097 4.223164 
1 1 1   -6   15   11 o  105.802   2.0822  110.151   4.3412  100.162   5.5896  125.335   6.8916   99.899   2.7976  111.705   3.0847 -11.80662 4.164402 
1 1 1   -6   15   12 o  128.707   2.4995  164.607   6.3638  152.014   8.2941  182.632   9.9231  122.851   3.3757  134.563   3.6871 -11.71184 4.999021 
1 1 1   -6   15   13 o   27.862   2.3743   6.7254   1.1145   5.9079   1.2430   10.078   2.5173   24.227   2.5652   31.498   3.9960 -7.270546 4.748550 
1 1 1   -6   15   14 o   33.484   1.4110   10.918   0.9288   8.7696   1.2015   14.109   1.4643   29.518   2.0351   37.451   1.9550 -7.932631 2.821996 
1 1 1   -6   15   15 o   17.045   2.2704   3.1802   0.7373   4.0941   1.0016   2.0989   1.0894   20.083   2.4936   14.007   3.7949 6.076015 4.540826 
1 1 1   -6   15   16 o   7.8528   2.6128  -0.9282   0.8206  -0.9135   0.9149  -0.9887   1.8557   6.1763   2.8987   9.5293   4.3480 -3.352965 5.225609 
1 1 1   -6   15   17 o   9.1038   2.8433  -0.1098   0.9541  -0.0225   1.1455  -0.3074   1.7239   8.4296   3.6601   9.7780   4.3520 -1.348453 5.686500 
1 1 1   -6   15   18 o   20.188   2.7047   4.5599   1.0289   4.2548   1.2795   5.1181   1.7310   19.704   3.2469   20.672   4.3266 -0.9676723 5.409412 
1 1 1   -6   15   19 o   8.3723   2.6041  -0.1109   0.8889   0.5746   1.1332  -1.2071   1.4330   9.2233   3.8024   7.5214   3.5593 1.701923 5.208294 
1 1 1   -6   16    1 o  131.921   2.5636  174.555   6.7619  171.997   9.4235  177.269   9.7083  130.929   3.5987  132.913   3.6521 -1.984695 5.127248 
1 1 1   -6   16    2 o  128.416   2.4971  165.421   6.4127  164.096   9.0009  166.787   9.1386  127.895   3.5189  128.936   3.5438 -1.041512 4.994118 
1 1 1   -6   16    3 o  139.339   2.6932  193.908   7.4765  205.605   11.181  184.451   10.055  143.107   3.9067  135.572   3.7083 7.535217 5.386398 
1 1 1   -6   16    4 o  126.746   2.4659  159.364   6.1976  174.521   9.5465  148.322   8.1481  131.883   3.6193  121.610   3.3501 10.27220 4.931782 
1 1 1   -6   16    6 o  141.615   2.7283  200.929   7.7133  193.758   10.529  209.235   11.332  138.905   3.7900  144.324   3.9257 -5.418991 5.456691 
1 1 1   -6   16    7 o   97.434   1.9507   95.133   3.7994   93.931   5.2770   96.427   5.4747   96.798   2.7258   98.070   2.7912 -1.271744 3.901417 
1 1 1   -6   16    8 o   78.817   1.6484   62.113   2.5940   64.471   3.8045   60.065   3.5461   80.209   2.3716   77.425   2.2900 2.783989 3.296793 
1 1 1   -6   16    9 f   41.652   1.4471   17.180   1.1986   19.515   1.8116   15.362   1.5985   44.140   2.0521   39.163   2.0409 4.977295 2.894178 
1 1 1   -6   16   10 o   32.854   2.5272   10.259   1.5887   8.9614   1.9359   12.935   2.7803   29.865   3.2411   35.843   3.8785 -5.978111 5.054444 
1 1 1   -6   16   11 o   28.593   1.7834   8.2187   1.0159   7.3405   1.4281   9.1186   1.4456   27.039   2.6408   30.147   2.3976 -3.107986 3.566779 
1 1 1   -6   16   12 o   38.269   1.4078   14.683   1.0769   14.008   1.5071   15.388   1.5394   37.369   2.0166   39.170   1.9650 -1.801277 2.815614 
1 1 1   -6   16   13 o   49.602   1.3541   24.545   1.3383   27.008   1.9986   22.542   1.8020   51.840   1.9277   47.363   1.9023 4.476768 2.708262 
1 1 1   -6   16   14 o   66.250   1.4599   43.581   1.9136   39.854   2.4942   48.913   2.9835   62.882   1.9832   69.618   2.1428 -6.735813 2.919708 
1 1 1   -6   16   15 o   30.046   1.4153   8.9314   0.8407   7.8554   1.0931   10.489   1.3154   27.884   1.9601   32.207   2.0421 -4.323309 2.830571 
1 1 1   -6   16   16 f   11.161   2.6290   1.2445   0.6829   1.0557   0.9016   1.4986   1.0460   10.377   3.5774   11.946   3.8535 -1.569457 5.258028 
1 1 1   -6   16   17 o   9.2404   2.4989  -0.0634   0.6971   1.8108   1.2359  -0.9378   0.8442   12.745   4.1912   5.7359   2.7226 7.009040 4.997830 
1 1 1   -6   16   18 o   13.066   3.1485   1.9535   0.9578   1.7223   1.2000   2.3592   1.5899   12.225   4.1299   13.908   4.7537 -1.683517 6.297054 
1 1 1   -6   16   19 o   9.7280   2.7311   0.6483   0.8933   1.5385   1.1335  -0.8110   1.4513   11.505   4.0069   7.9514   3.7123 3.553201 5.462243 
1 1 1   -6   17    1 o  131.446   2.5735  173.340   6.7623  176.921   9.7451  170.015   9.3913  132.750   3.6705  130.142   3.6081 2.608017 5.146903 
1 1 1   -6   17    2 o  128.087   2.5014  164.112   6.3924  157.351   8.6813  172.119   9.4477  125.224   3.4663  130.950   3.6074 -5.725975 5.002840 
1 1 1   -6   17    3 o  158.103   3.0543  251.262   9.6568  248.177   13.537  254.458   13.780  157.117   4.3078  159.089   4.3310 -1.971237 6.108557 
1 1 1   -6   17    4 o  174.346   3.3529  305.810   11.686  300.246   16.241  311.782   16.828  172.713   4.7019  175.980   4.7812 -3.267151 6.705805 
1 1 1   -6   17    5 f   73.290   1.6166   53.698   2.3668   51.691   3.2517   55.958   3.4515   71.838   2.2632   74.742   2.3089 -2.904312 3.233152 
1 1 1   -6   17    6 o   60.544   1.4772   36.510   1.7821   34.476   2.3981   39.017   2.6632   58.674   2.0436   62.414   2.1335 -3.740170 2.954305 
1 1 1   -6   17    7 o   47.312   1.4539   22.430   1.3737   22.617   1.8964   22.225   1.9925   47.521   1.9954   47.103   2.1151 0.4176254 2.907725 
1 1 1   -6   17    8 o   61.443   1.4725   37.791   1.8083   37.231   2.5038   38.403   2.6144   60.968   2.0534   61.917   2.1112 -0.9493980 2.945070 
1 1 1   -6   17    9 o   27.830   1.8877   7.7295   1.0407   9.3368   1.5298   6.3452   1.4198   30.514   2.5068   25.146   2.8230 5.368279 3.775356 
1 1 1   -6   17   10 o   84.036   1.7418   70.188   2.9082   65.527   3.8535   76.355   4.4326   80.832   2.3836   87.239   2.5405 -6.406609 3.483640 
1 1 1   -6   17   11 o   41.492   1.4464   17.301   1.1969   15.849   1.6966   18.739   1.6886   39.751   2.1341   43.233   1.9529 -3.482563 2.892809 
1 1 1   -6   17   12 o   9.8018   2.8413   0.3181   0.9056  -1.0694   1.6880   0.8790   1.0732   9.1247   4.1589   10.479   3.8725 -1.354080 5.682680 
1 1 1   -6   17   13 o   33.735   1.7064   11.342   1.1318   12.235   1.7991   10.757   1.4560   34.798   2.5850   32.672   2.2282 2.126629 3.412798 
1 1 1   -6   17   14 o   27.842   1.4679   7.8432   0.8160   8.0370   1.1310   7.6327   1.1786   28.211   2.0045   27.473   2.1451 0.7381687 2.935851 
1 1 1   -6   17   15 o   17.492   2.9896   3.2923   1.0240   3.8618   1.6035   2.9001   1.3306   18.717   4.3606   16.266   4.0909 2.450291 5.979104 
1 1 1   -6   17   16 o   28.682   1.9759   8.4528   1.1088   6.2971   1.4825   11.189   1.6704   24.489   3.0270   32.876   2.5404 -8.387350 3.951722 
1 1 1   -6   17   17 o   10.596   2.8241   1.0550   0.8252   0.7235   1.2678   1.2987   1.0871   10.070   4.0672   11.123   3.9191 -1.053672 5.648108 
1 1 1   -6   17   18 o   8.0782   3.4543   0.2221   0.9921   0.2221   0.9921  ?   ?    8.0782   3.4543  ?   ?       ?      ? 
1 1 1   -6   18    1 f  164.355   4.5070  264.853   14.431  236.443   18.102  314.392   23.904  152.826   5.9225  175.885   6.7954 -23.06001 9.014096 
1 1 1   -6   18    2 o   96.940   2.7877   92.834   5.3439   84.106   6.9500  105.457   8.3580   91.482   3.7986  102.398   4.0811 -10.91674 5.575368 
1 1 1   -6   18    3 o   29.903   4.3876   9.0016   2.6241   9.0016   2.6241  ?   ?    29.903   4.3876  ?   ?       ?      ? 
1 1 1   -6   18    4 f  225.320   6.2029  518.655   27.831  492.010   37.319  552.042   41.774  219.006   8.5200  231.633   9.0174 -12.62657 12.40578 
1 1 1   -6   18    5 o  114.624   3.1763  131.286   7.2400  122.817   9.6329  142.281   10.976  110.435   4.3614  118.813   4.6190 -8.378532 6.352653 
1 1 1   -6   18    6 o  138.443   3.7978  191.617   10.426  177.805   13.708  210.574   16.060  132.650   5.1671  144.236   5.5672 -11.58681 7.595581 
1 1 1   -6   18    7 o  156.100   4.2684  246.678   13.311  239.352   18.313  254.886   19.383  153.673   5.9583  158.526   6.1136 -4.852402 8.536851 
1 1 1   -6   18    8 f  132.373   3.6376  175.804   9.5733  164.746   12.727  190.213   14.528  127.664   4.9847  137.082   5.2991 -9.417458 7.275124 
1 1 1   -6   18    9 o   67.918   2.1238   45.970   2.8737   41.774   3.8711   51.120   4.2888   64.493   3.0012   71.343   3.0058 -6.849434 4.247575 
1 1 1   -6   18   10 o   23.832   2.7851   5.9631   1.2328   5.3564   2.0169   6.3250   1.5577   22.590   4.6237   25.073   3.1063 -2.483028 5.570235 
1 1 1   -6   18   12 o   16.177   2.9028   2.7194   0.9971   1.4198   1.3777   4.1488   1.4449   12.497   4.4111   19.856   3.7746 -7.358916 5.805648 
1 1 1   -6   18   13 o   51.136   2.0868   26.667   2.1014   26.881   2.7497   26.367   3.2584   51.465   2.6714   50.807   3.2067 0.6582832 4.173639 
1 1 1   -6   18   14 o   22.558   1.9475   5.1510   0.8749   4.5637   1.1846   5.8556   1.2975   21.147   2.8010   23.970   2.7066 -2.822849 3.895030 
1 1 1   -6   18   15 f   8.0690   2.4874  -0.2748   0.7922   0.3763   1.0636  -1.0861   1.1873   9.0338   3.6972   7.1043   3.3284 1.929483 4.974705 
1 1 1   -6   18   16 o   11.431   2.7273   1.3813   0.7435   1.5520   1.0032   1.1734   1.1073   11.922   3.7666   10.939   3.9452 0.9826727 5.454539 
1 1 1   -6   18   17 o   9.0697   2.5192   0.6477   0.6681   0.5214   0.9080   0.7967   0.9865   8.6249   3.4592   9.5144   3.6633 -0.8895426 5.038426 
1 1 1   -6   18   18 o   8.1702   2.6181  -0.3984   0.7620  -0.6764   0.8651   0.5638   1.6094   6.0916   2.8516   10.249   4.3917 -4.157327 5.236241 
1 1 1   -6   19    2 o  177.885   4.8993  322.030   17.413  314.701   24.003  330.173   25.300  175.798   6.8269  179.971   7.0289 -4.172668 9.798578 
1 1 1   -6   19    3 o   80.540   2.2331   64.101   3.2983   62.619   3.9228   67.675   6.0929   79.037   2.4816   82.043   3.7132 -3.006126 4.466149 
1 1 1   -6   19    4 o   69.031   1.6447   47.563   2.2642   45.360   3.0645   50.210   3.3598   67.282   2.2774   70.781   2.3734 -3.499123 3.289302 
1 1 1   -6   19    5 o   75.844   1.7055   57.654   2.5864   57.758   3.6206   57.545   3.6961   75.916   2.3846   75.772   2.4389 0.1444016 3.410990 
1 1 1   -6   19    6 o   66.911   1.6599   44.410   2.2075   40.935   2.9285   48.984   3.3594   63.914   2.2910   69.908   2.4027 -5.994728 3.319882 
1 1 1   -6   19    7 o   56.871   1.7526   32.052   1.9156   31.103   2.3814   33.791   3.2244   55.713   2.1372   58.029   2.7782 -2.316029 3.505143 
1 1 1   -6   19    8 o   43.738   1.5101   19.159   1.3191   17.790   1.8395   20.608   1.8927   42.129   2.1832   45.348   2.0869 -3.219097 3.020173 
1 1 1   -6   19    9 o   80.341   1.7120   64.777   2.7501   64.594   3.8412   64.970   3.9392   80.228   2.3939   80.454   2.4481 -0.2261047 3.424024 
1 1 1   -6   19   10 o   71.345   1.5839   51.104   2.2599   51.245   3.1844   50.961   3.2077   71.445   2.2286   71.244   2.2512 0.2013016 3.167714 
1 1 1   -6   19   11 o   27.640   1.8230   7.6942   1.0064   7.1463   1.3985   8.2826   1.4494   26.616   2.6271   28.664   2.5282 -2.047226 3.646014 
1 1 1   -6   19   12 o   12.271   3.0919   1.3513   0.9592   1.2285   1.3473   1.4774   1.3660   11.950   4.3477   12.592   4.3974 -0.6412725 6.183794 
1 1 1   -6   19   13 o   20.230   2.3408   4.1998   0.9469   4.1445   1.3220   4.2582   1.3568   20.097   3.2891   20.364   3.3314 -0.2670898 4.681525 
1 1 1   -6   19   14 o   16.565   3.6439   2.8339   1.2513   2.4867   1.4961   3.6421   2.2824   15.113   4.5661   18.017   5.6799 -2.904657 7.287730 
1 1 1   -6   19   15 o   13.335   2.8182   1.9496   0.7829   1.9208   0.9652   2.0050   1.3384   13.179   3.5725   13.490   4.3596 -0.3109341 5.636374 
1 1 1   -6   19   16 o   16.098   2.6232   2.8860   0.8265   2.4936   1.1081   3.3779   1.2407   14.851   3.7323   17.346   3.6871 -2.495108 5.246387 
1 1 1   -6   19   17 o   6.9616   2.2417  -0.5743   0.6983  -1.1467   0.9381   0.1370   1.0457   5.8127   2.7908   8.1105   3.5089 -2.297807 4.483399 
1 1 1   -6   19   18 o   9.1442   2.4769   0.8130   0.6375   0.9591   0.8661   0.6404   0.9416   9.5066   3.4832   8.7818   3.5224 0.7248030 4.953771 
1 1 1   -6   20    1 o  101.717   2.0988  103.836   4.2696  103.454   6.0225  104.221   6.0540  101.530   2.9659  101.904   2.9704 -0.3746567 4.197610 
1 1 1   -6   20    2 o   14.472   3.6756   1.7731   1.3583   1.5247   1.8972   2.0343   1.9457   13.910   5.1473   15.035   5.2484 -1.124387 7.351187 
1 1 1   -6   20    3 o   56.682   1.9811   29.663   2.0325   38.371   3.9980   26.628   2.3603   61.815   3.2338   51.548   2.2894 10.26645 3.962211 
1 1 1   -6   20    4 o   45.293   2.6368   20.650   2.3413   20.717   3.0282   20.550   3.6916   45.411   3.3342   45.176   4.0859 0.2355804 5.273613 
1 1 1   -6   20    5 o   90.296   1.9151   81.583   3.4533   77.945   4.7272   85.745   5.0570   88.146   2.6815   92.445   2.7351 -4.299484 3.830288 
1 1 1   -6   20    6 o   92.922   1.9318   86.456   3.5845   83.455   4.9054   89.894   5.2508   91.200   2.6894   94.643   2.7740 -3.443169 3.863620 
1 1 1   -6   20    7 o   14.509   3.1442   1.0662   1.2812  -1.5617   1.7215   4.3291   1.9182   8.7361   4.0649   20.282   4.7979 -11.54638 6.288325 
1 1 1   -6   20    8 o   37.959   1.6963   14.394   1.2835   12.861   1.7557   16.155   1.8811   35.795   2.4525   40.124   2.3441 -4.328915 3.392616 
1 1 1   -6   20    9 o   25.743   2.1644   6.6756   1.1142   6.6580   1.5877   6.6927   1.5641   25.708   3.0878   25.778   3.0337 -0.7008171E-01 4.328718 
1 1 1   -6   20   10 o   61.083   1.4963   37.281   1.8205   35.121   2.4440   39.972   2.7285   59.115   2.0672   63.050   2.1638 -3.935013 2.992504 
1 1 1   -6   20   11 o   26.481   1.9362   7.1541   1.0160   7.7278   1.3854   6.4864   1.4946   27.664   2.5040   25.297   2.9540 2.367081 3.872462 
1 1 1   -6   20   12 o   12.762   3.6397   0.9455   1.1260   0.8916   1.2298   1.2251   2.8011   10.797   4.1089   14.727   6.0090 -3.929509 7.279475 
1 1 1   -6   20   13 o   23.782   2.0205   5.8298   0.9534   6.2007   1.2985   5.3959   1.4044   24.650   2.6339   22.914   3.0646 1.736542 4.040940 
1 1 1   -6   20   14 o   23.688   2.1834   5.8035   1.0271   6.0527   1.5602   5.6130   1.3644   24.091   3.2382   23.286   2.9297 0.8044186 4.366833 
1 1 1   -6   20   15 o   39.636   1.5828   15.924   1.2326   17.576   1.9699   14.860   1.5802   41.217   2.3897   38.055   2.0762 3.161583 3.165666 
1 1 1   -6   20   16 o   14.988   2.6422   2.7372   0.8134   3.4019   1.0619   1.7935   1.2654   17.480   3.1528   12.496   4.2408 4.983885 5.284370 
1 1 1   -6   20   17 o   8.4748   2.4935   0.2748   0.7372   0.8779   1.0175  -0.3917   1.0695   9.6519   3.7196   7.2977   3.3220 2.354151 4.987049 
1 1 1   -6   21    1 o   43.621   1.9017   19.071   1.6568   20.520   2.3839   17.717   2.3044   45.225   2.6356   42.018   2.7422 3.207478 3.803361 
1 1 1   -6   21    2 o   97.676   2.0392   95.670   3.9804   93.269   5.4971   98.316   5.7710   96.393   2.8514   98.958   2.9159 -2.564903 4.078334 
1 1 1   -6   21    3 o   63.744   2.0567   41.455   2.5330   38.061   4.0599   43.618   3.2413   61.538   3.2987   65.951   2.4574 -4.413113 4.113390 
1 1 1   -6   21    4 o   49.002   1.7281   24.107   1.6911   23.474   2.4397   24.693   2.3462   48.377   2.5215   49.626   2.3639 -1.248878 3.456296 
1 1 1   -6   21    5 o   50.438   1.6351   25.210   1.6360   27.840   2.5161   23.283   2.1534   52.686   2.3878   48.190   2.2343 4.495747 3.270133 
1 1 1   -6   21    6 o   33.472   3.4767   11.944   2.1366   13.049   2.7005   10.094   3.4936   35.972   3.7536   30.973   5.8532 4.999311 6.953380 
1 1 1   -6   21    7 o   46.690   1.9263   21.262   1.7525   19.260   2.2016   24.724   2.8954   43.795   2.5135   49.584   2.9197 -5.789051 3.852596 
1 1 1   -6   21    8 o   14.140   3.4209   1.8324   1.1623   1.5056   1.5501   2.2521   1.7565   13.112   4.6739   15.167   4.9965 -2.055169 6.841784 
1 1 1   -6   21    9 o   50.046   1.5455   24.925   1.5367   23.024   2.0352   27.446   2.3437   47.857   2.1263   52.236   2.2434 -4.379059 3.090994 
1 1 1   -6   21   10 o   51.551   1.4644   26.592   1.4994   25.489   1.9896   28.041   2.2810   50.336   1.9763   52.766   2.1614 -2.429180 2.928755 
1 1 1   -6   21   11 o   43.303   1.4546   18.352   1.2376   15.962   1.5800   22.148   1.9909   39.779   1.9860   46.828   2.1257 -7.049141 2.909116 
1 1 1   -6   21   12 o   17.139   2.9310   3.0241   0.9997   2.1187   1.2962   4.3535   1.5706   14.140   4.2456   20.139   4.0419 -5.999006 5.861942 
1 1 1   -6   21   13 f   37.207   1.4960   13.991   1.1069   13.404   1.4767   14.744   1.6723   36.344   2.0316   38.070   2.1964 -1.725918 2.991931 
1 1 1   -6   21   14 o   13.016   3.1415   1.8008   0.9758   1.9188   1.4807   1.7103   1.2974   13.362   4.5867   12.669   4.2941 0.6925335 6.283069 
1 1 1   -6   21   15 o   22.825   2.2613   5.5695   1.0320   5.4028   1.4380   5.7465   1.4818   22.473   3.1993   23.178   3.1966 -0.7050648 4.522637 
1 1 1   -6   21   16 o   8.6545   2.6621   0.1569   0.8518   0.1136   1.1248   0.2150   1.3043   8.3169   3.6192   8.9921   3.9049 -0.6752062 5.324156 
1 1 1   -6   21   17 o   7.5900   2.3915  -0.5386   0.7770  -1.4867   1.0464   0.6269   1.1602   5.8656   2.8452   9.3143   3.8448 -3.448683 4.783018 
1 1 1   -6   22    1 o   13.962   3.7372   1.3352   1.4629   2.0976   2.0865   0.5979   2.0517   15.346   5.4272   12.577   5.1392 2.768455 7.474339 
1 1 1   -6   22    2 o  146.726   2.8730  217.451   8.4308  218.692   11.976  216.231   11.871  147.138   4.0696  146.313   4.0566 0.8253479 5.746091 
1 1 1   -6   22    3 o   82.523   1.8611   68.396   3.0708   66.265   4.3316   70.549   4.3541   81.226   2.6664   83.820   2.5973 -2.594086 3.722296 
1 1 1   -6   22    4 o   69.125   1.7065   47.941   2.3588   49.070   3.3713   46.858   3.3014   69.923   2.4107   68.328   2.4159 1.594315 3.412925 
1 1 1   -6   22    5 o  103.136   2.1210  107.004   4.3750  107.037   6.1846  106.971   6.1897  103.152   2.9978  103.120   3.0012 0.3256989E-01 4.241931 
1 1 1   -6   22    6 o   99.605   2.0669   99.299   4.1001   94.290   5.5022  105.554   6.1484   96.813   2.8416  102.397   3.0022 -5.584198 4.133814 
1 1 1   -6   22    7 o   41.200   1.7989   17.024   1.4769   15.094   2.0338   19.179   2.1483   38.727   2.6258   43.672   2.4596 -4.944588 3.597835 
1 1 1   -6   22    8 o   23.512   4.4357   6.0972   1.9973   6.3899   2.3471   5.3286   3.8030   24.492   4.9647   22.532   7.3520 1.959686 8.871347 
1 1 1   -6   22    9 o   42.287   1.6080   18.033   1.3558   18.149   1.8502   17.899   1.9925   42.447   2.1794   42.127   2.3649 0.3201523 3.215989 
1 1 1   -6   22   10 o   74.700   1.6574   55.894   2.4541   52.575   3.2251   60.459   3.7824   72.130   2.2356   77.269   2.4475 -5.139320 3.314868 
1 1 1   -6   22   11 o   41.138   1.5072   16.942   1.2273   16.033   1.6069   18.216   1.9015   39.848   2.0163   42.427   2.2409 -2.578602 3.014483 
1 1 1   -6   22   12 o   28.106   2.1441   8.1010   1.2013   8.7077   1.7892   7.6030   1.6211   29.045   3.0800   27.167   2.9837 1.878712 4.288215 
1 1 1   -6   22   13 o   31.236   1.8692   10.145   1.1620   9.2120   1.6654   11.030   1.6222   29.767   2.7974   32.705   2.4800 -2.938210 3.738477 
1 1 1   -6   22   14 o   19.895   2.6882   4.4170   1.0371   5.9444   1.5163   3.0744   1.4216   23.559   3.2180   16.231   4.3070 7.328529 5.376429 
1 1 1   -6   22   15 o   13.730   3.2579   2.2526   1.0579   2.3960   1.4386   2.0838   1.5612   14.114   4.5157   13.346   4.6972 0.7684202 6.515766 
1 1 1   -6   22   16 o   11.238   2.9382   1.3888   0.8914   1.7083   1.1419   0.8906   1.4261   12.039   4.0287   10.437   4.2779 1.602057 5.876307 
1 1 1   -6   23    1 o   56.903   1.7891   32.566   2.0337   34.542   2.8857   30.617   2.8666   58.627   2.4610   55.180   2.5975 3.447433 3.578210 
1 1 1   -6   23    2 o   39.998   2.0384   16.116   1.6248   15.931   2.3935   16.275   2.2128   39.773   3.0089   40.222   2.7507 -0.4496231 4.076789 
1 1 1   -6   23    3 o   44.135   1.8686   19.589   1.6489   19.488   2.3589   19.686   2.3057   44.020   2.6793   44.250   2.6054 -0.2296104 3.737225 
1 1 1   -6   23    4 o   27.809   2.4072   7.7096   1.3291   9.1175   2.0021   6.6003   1.7772   30.056   3.3306   25.562   3.4763 4.493834 4.814320 
1 1 1   -6   23    5 o   66.890   1.6751   44.962   2.2402   44.268   3.1207   45.700   3.2179   66.360   2.3513   67.420   2.3865 -1.059723 3.350224 
1 1 1   -6   23    6 o  106.590   2.1868  114.200   4.6409  108.257   6.2187  121.671   6.9723  103.511   3.0039  109.669   3.1788 -6.157837 4.373586 
1 1 1   -6   23    7 o   55.538   1.7148   31.016   1.8974   30.180   2.5586   32.038   2.8282   54.725   2.3377   56.352   2.5094 -1.627205 3.429576 
1 1 1   -6   23    8 o   14.198   3.4897   1.8877   1.2153   1.6242   1.6605   2.1918   1.7834   13.472   4.8339   14.924   5.0346 -1.451829 6.979486 
1 1 1   -6   23    9 o   44.796   1.5717   20.282   1.4078   20.167   1.9679   20.401   2.0149   44.671   2.2027   44.921   2.2427 -0.2496605 3.143496 
1 1 1   -6   23   10 o   52.411   2.2880   27.525   2.2667   26.290   2.7577   30.096   3.9794   50.830   2.7127   53.993   3.6851 -3.162991 4.575905 
1 1 1   -6   23   11 o   8.3034   2.6877  -0.8414   1.0016  -0.3679   1.2454  -1.7086   1.6854   8.3409   3.7063   8.2659   3.8934 0.7497692E-01 5.375412 
1 1 1   -6   23   12 o   7.4903   2.5151  -1.5413   0.9929  -1.5909   1.2737  -1.4643   1.5851   6.8778   3.2900   8.1028   3.8051 -1.224961 5.030175 
1 1 1   -6   23   13 o   13.293   3.1769   1.9219   1.0040   1.9649   1.4374   1.8809   1.4031   13.411   4.5198   13.174   4.4656 0.2376060 6.353811 
1 1 1   -6   23   14 o   25.091   3.9477   0.0000   0.0000  ?   ?    7.1852   1.9810  ?   ?    25.091   3.9477      ?      ? 
1 1 1   -6   23   15 o   22.908   4.7277   0.0000   0.0000  ?   ?    6.6592   2.0921  ?   ?    22.908   4.7277      ?      ? 
1 1 1   -6   23   16 o   7.8204   2.5785  -0.7939   0.9846  -1.2257   1.3303  -0.2708   1.4643   7.0867   3.3833   8.5540   3.8920 -1.467311 5.157012 
1 1 1   -6   24    1 o   57.403   1.7820   33.203   2.0450   32.462   2.8414   33.999   2.9457   56.742   2.5037   58.064   2.5366 -1.321941 3.564096 
1 1 1   -6   24    2 o   69.637   1.8045   48.867   2.5125   49.841   3.6055   47.947   3.5031   70.309   2.5641   68.965   2.5398 1.343468 3.608999 
1 1 1   -6   24    3 f   68.759   1.7632   47.391   2.4154   44.850   3.2477   50.536   3.6132   66.720   2.4338   70.798   2.5517 -4.077591 3.526311 
1 1 1   -6   24    4 o   44.501   1.7738   20.017   1.5748   18.773   2.2542   21.203   2.2011   43.132   2.6132   45.870   2.3992 -2.738705 3.547540 
1 1 1   -6   24    5 o   33.352   2.1069   11.240   1.4037   10.623   1.9317   11.931   2.0433   32.384   2.9825   34.321   2.9768 -1.937500 4.213850 
1 1 1   -6   24    6 o   14.288   3.4998   1.9390   1.2235   1.7805   1.7535   2.0894   1.7079   13.975   4.9720   14.601   4.9268 -0.6257057 6.999634 
1 1 1   -6   24    7 o   16.625   6.0156   2.5581   2.5764   2.5581   2.5764  ?   ?    16.625   6.0156  ?   ?       ?      ? 
1 1 1   -6   24    8 o   39.710   2.2850   15.967   1.8147   15.967   1.8147  ?   ?    39.710   2.2850  ?   ?       ?      ? 
1 1 1   -6   24    9 f   46.309   2.1408   22.051   1.9643   20.748   2.9316   23.112   2.6460   44.981   3.2587   47.637   2.7773 -2.655544 4.281651 
1 1 1   -6   24   10 o   28.091   2.8254   8.3760   1.5694   7.6617   2.3316   8.9676   2.1221   26.861   4.3402   29.322   3.6187 -2.460709 5.650881 
1 1 1   -6   24   11 o   10.637   3.2730  -1.6232   1.4911   1.6273   2.1812  -4.4745   2.0429   13.898   5.4273   7.3773   3.6598 6.520371 6.545988 
1 1 1   -6   24   12 o   9.2094   3.1826  -3.1865   1.4723  -3.7690   1.6858  -1.3142   3.0223   6.6404   3.2985   11.778   5.4440 -5.137962 6.365295 
1 1 1   -6   24   13 o   10.842   3.0326   0.9413   0.9827   1.2594   1.2643   0.4558   1.5618   11.344   4.2011   10.341   4.3746 1.002705 6.065130 
1 1 1   -6   24   14 o   11.301   3.2064   1.1502   1.1208   0.6597   1.7004   1.5270   1.4903   10.664   4.5400   11.938   4.5290 -1.273551 6.412699 
1 1 1   -6   24   15 o   7.9071   2.6265  -1.3001   1.0762  -2.2741   1.4810  -0.2105   1.5664   6.7593   3.3029   9.0549   4.0848 -2.295670 5.253067 
1 1 1   -6   25    1 o   56.931   2.0051   31.810   2.1160   35.617   3.8804   30.198   2.5243   59.151   3.2801   54.710   2.3070 4.440121 4.010128 
1 1 1   -6   25    2 o   38.847   2.4965   15.243   1.9397   15.243   1.9397  ?   ?    38.847   2.4965  ?   ?       ?      ? 
1 1 1   -6   25    3 o   20.815   3.4135   5.0030   1.4213   6.2202   1.7773   2.8438   2.3672   24.682   3.6004   16.949   5.8004 7.733307 6.826989 
1 1 1   -6   25    4 o   16.141   3.4012   2.5445   1.2626   1.1711   1.7131   4.1775   1.8681   12.603   4.8339   19.678   4.7859 -7.075092 6.802374 
1 1 1   -6   25    5 o   21.558   3.1292   4.8501   1.3281   3.5701   1.7911   6.4133   1.9793   18.166   4.8408   24.950   3.9666 -6.783993 6.258327 
1 1 1   -6   25    6 o   17.319   3.2509   3.1129   1.2924   0.9204   1.8158   5.3638   1.8399   12.279   4.9054   22.359   4.2673 -10.08012 6.501757 
1 1 1   -6   25    7 o   15.106   5.6887   1.9773   2.3375   1.9773   2.3375  ?   ?    15.106   5.6887  ?   ?       ?      ? 
1 1 1   -6   25    8 o   29.447   2.0597   8.8316   1.2067   8.5588   1.6153   9.1760   1.8151   28.962   2.7888   29.933   3.0318 -0.9718132 4.119382 
1 1 1   -6   25    9 o   45.480   1.6061   20.634   1.4369   18.926   1.8432   23.281   2.2941   43.172   2.1347   47.787   2.4003 -4.614693 3.212240 
1 1 1   -6   25   10 o   29.599   1.9200   8.9475   1.1250   8.4897   1.4742   9.5861   1.7409   28.748   2.5639   30.451   2.8585 -1.702110 3.839926 
1 1 1   -6   25   11 o   26.280   3.4578   7.6502   1.3494   7.5136   1.4840   8.3023   3.2429   26.859   2.7626   25.702   6.3399 1.157082 6.915622 
1 1 1   -6   25   12 o   25.551   2.2324   6.8683   1.0910   6.6792   1.3524   7.2208   1.8464   25.269   2.6760   25.832   3.5739 -0.5627632 4.464743 
1 1 1   -6   25   13 o   27.255   2.0979   8.0038   1.1313   7.9958   1.4976   8.0145   1.7264   27.387   2.7342   27.122   3.1827 0.2646503 4.195843 
1 1 1   -6   25   14 o   11.315   3.4671   0.8009   1.3720   0.6186   1.6722   1.1765   2.4000   10.402   4.4676   12.228   5.3033 -1.825417 6.934268 
1 1 1   -6   26    1 o   50.496   1.7845   25.883   1.8015   25.434   2.5058   26.364   2.5917   50.048   2.5034   50.943   2.5437 -0.8941269 3.568943 
1 1 1   -6   26    2 o   29.201   4.3212   9.3389   2.2293   9.1935   2.6039   9.7381   4.3136   29.626   4.3947   28.776   7.4416 0.8494244 8.642384 
1 1 1   -6   26    3 o   67.016   2.7092   45.728   3.5292   43.260   4.4436   49.944   5.8082   64.843   3.4264   69.188   4.1974 -4.345322 5.418321 
1 1 1   -6   26    4 o   30.286   2.3437   9.2633   1.4060   7.7438   1.8667   11.255   2.1373   27.442   3.4011   33.130   3.2257 -5.687922 4.687490 
1 1 1   -6   26    5 o   10.834   3.2431   0.0791   1.2488   0.8561   1.7103  -0.8080   1.8277   11.909   4.7596   9.7582   4.4066 2.150799 6.486272 
1 1 1   -6   26    6 o   23.321   2.7930   5.6850   1.2604   4.6262   1.7056   6.9586   1.8706   20.689   4.2678   25.953   3.6039 -5.263893 5.585906 
1 1 1   -6   26    7 o   34.795   2.5723   13.394   1.6703   9.4163   2.5940   16.211   2.1831   29.802   4.3522   39.789   2.7433 -9.987339 5.144636 
1 1 1   -6   26    8 o   35.323   1.8327   12.620   1.2752   11.923   1.6476   13.661   2.0139   34.177   2.4104   36.468   2.7612 -2.290352 3.665321 
1 1 1   -6   26    9 o   11.225   3.2243   0.7753   1.1327   1.0004   1.5066   0.4827   1.7179   11.448   4.5012   11.002   4.6179 0.4459677 6.448675 
1 1 1   -6   26   10 o   9.3439   2.9225  -0.1964   1.0688  -0.1213   1.4053  -0.2995   1.6462   9.1167   4.0057   9.5710   4.2566 -0.4543524 5.844973 
1 1 1   -6   26   11 o   18.538   3.3528   4.0912   1.2552   4.5673   1.7452   3.5810   1.8067   19.792   4.5082   17.283   4.9639 2.509035 6.705547 
1 1 1   -6   26   12 f   15.337   3.3394   2.6917   1.0850   2.1309   1.3366   3.7758   1.8582   13.429   4.3583   17.245   5.0607 -3.816485 6.678718 
1 1 1   -6   26   13 o   17.167   3.1668   3.7967   1.1017   4.1238   1.4405   3.3359   1.7100   18.453   4.0150   15.881   4.8985 2.572449 6.333682 
1 1 1   -6   26   14 o   9.4155   2.9713  -0.0941   1.1883  -1.1703   1.7186   0.8917   1.6449   8.2322   3.8967   10.599   4.4868 -2.366719 5.942671 
1 1 1   -6   27    1 o   17.324   3.6523   3.2690   1.3514   2.8992   1.7845   3.7663   2.0693   16.292   4.9998   18.357   5.3255 -2.064314 7.304666 
1 1 1   -6   27    2 o   47.004   2.2171   23.193   2.0395   19.383   3.0325   26.338   2.7558   43.242   3.5065   50.767   2.7142 -7.525249 4.434216 
1 1 1   -6   27    3 o   61.700   1.7826   38.386   2.1699   36.440   2.8161   41.229   3.4045   59.871   2.3518   63.529   2.6795 -3.658035 3.565157 
1 1 1   -6   27    4 o   35.586   1.9963   12.985   1.4200   13.511   2.0112   12.462   2.0051   36.321   2.7686   34.850   2.8767 1.471260 3.992612 
1 1 1   -6   27    5 o   34.707   3.2904   12.153   2.1468   10.806   2.5718   15.249   3.8990   32.022   4.0156   37.391   5.2137 -5.369568 6.580891 
1 1 1   -6   27    6 o   20.937   3.0269   4.8186   1.2405   5.4945   1.6964   4.0419   1.8185   22.887   3.7060   18.988   4.7867 3.899612 6.053716 
1 1 1   -6   27    7 o   12.643   3.5538   0.0062   1.4453   3.0263   2.4121  -1.6855   1.8053   16.672   5.8414   8.6142   4.0493 8.057369 7.107655 
1 1 1   -6   27    8 o   20.933   3.0151   4.9140   1.2083   4.7482   1.5872   5.1425   1.8635   20.653   3.9848   21.213   4.5259 -0.5608234 6.030121 
1 1 1   -6   27    9 o   29.716   2.1358   9.1618   1.2517   8.5673   1.6203   10.042   1.9714   28.626   2.8300   30.806   3.1997 -2.179947 4.271627 
1 1 1   -6   27   10 o   13.951   3.3645   1.9682   1.1129   1.2814   1.3969   3.1613   1.8411   11.640   4.3939   16.262   5.0964 -4.621747 6.729016 
1 1 1   -6   27   11 o   11.120   3.1636   1.0254   1.0687   0.8104   1.4103   1.3154   1.6378   10.445   4.2630   11.796   4.6756 -1.351398 6.327274 
1 1 1   -6   27   12 o   21.257   2.9232   5.7229   1.1704   6.7520   1.5171   4.2099   1.8396   24.710   3.0699   17.805   4.9755 6.904795 5.846316 
1 1 1   -6   27   13 o   9.6350   2.9826   0.0320   1.1055  -0.7583   1.4529   1.1188   1.7038   8.0309   3.7358   11.239   4.6505 -3.208070 5.965184 
1 1 1   -6   28    1 o   12.299   3.5456   0.7589   1.3626   0.1862   1.7553   1.6274   2.1617   10.710   4.5877   13.888   5.4072 -3.177923 7.091184 
1 1 1   -6   28    2 o   13.263   3.6257   1.3533   1.3548   0.8496   1.7540   2.0983   2.1330   11.799   4.7763   14.727   5.4561 -2.928330 7.251384 
1 1 1   -6   28    3 o   44.197   1.9172   19.855   1.6695   18.808   2.1588   21.413   2.6333   42.847   2.5192   45.547   2.8907 -2.699661 3.834417 
1 1 1   -6   28    4 o   33.646   2.0639   11.416   1.3693   9.2644   1.7916   14.438   2.1234   29.899   2.9961   37.392   2.8394 -7.492407 4.127839 
1 1 1   -6   28    5 o   27.082   2.5445   7.5253   1.3552   6.0846   1.7529   9.6657   2.1366   23.936   3.6616   30.228   3.5341 -6.292685 5.088945 
1 1 1   -6   28    6 o   15.985   3.5668   2.9839   1.3031   3.5442   1.7170   2.2229   2.0012   17.464   4.7787   14.506   5.2965 2.957543 7.133680 
1 1 1   -6   28    7 o   22.781   7.8557   0.0000   0.0000  ?   ?    7.2502   4.3476  ?   ?    22.781   7.8557      ?      ? 
1 1 1   -6   28    8 o   14.835   4.1828   2.3128   1.8343   2.9360   2.0763   0.0980   3.9144   15.674   5.4265   13.996   6.3669 1.677893 8.365685 
1 1 1   -6   28    9 o   12.437   3.2615   0.9670   1.1764  -0.4641   1.5055   3.2111   1.8852   8.7639   3.9762   16.111   5.1709 -7.347185 6.522914 
1 1 1   -6   28   10 o   11.529   3.2987   0.9546   1.1532   0.3827   1.4412   1.9723   1.9224   9.7420   4.1645   13.317   5.1169 -3.574574 6.597461 
1 1 1   -6   28   11 o   13.292   3.4134   2.1078   1.1634   1.5963   1.5055   2.8663   1.8332   11.902   4.5412   14.683   5.0974 -2.780870 6.826816 
1 1 1   -6   28   12 o   27.789   2.2947   8.4120   1.2599   7.3839   1.6341   9.9189   1.9783   25.811   3.1655   29.768   3.3229 -3.956429 4.589346 
1 1 1   -6   29    1 o   10.927   3.3898  -0.0648   1.4495   0.6432   1.8873  -1.0829   2.2632   11.534   4.8405   10.320   4.7467 1.214194 6.779535 
1 1 1   -6   29    2 o   15.155   3.7717   2.2691   1.4406   1.2237   1.8600   3.8361   2.2773   12.440   4.9663   17.870   5.6780 -5.429370 7.543406 
1 1 1   -6   29    3 o   17.291   3.6414   3.4955   1.3377   3.3709   1.7394   3.6757   2.0927   17.006   4.8661   17.576   5.4186 -0.5697536 7.282838 
1 1 1   -6   29    4 o   21.966   3.2789   5.5968   1.3893   6.0118   1.8649   5.0792   2.0826   23.169   4.1772   20.764   5.0552 2.404537 6.557755 
1 1 1   -6   29    5 o   11.291   3.3481   0.6156   1.2871   1.0884   1.7029  -0.0144   1.9659   11.849   4.7435   10.732   4.7264 1.117359 6.696220 
1 1 1   -6   29    6 o   12.598   3.4939   1.4131   1.2708   1.0701   1.6562   1.9041   1.9814   11.605   4.6647   13.592   5.2029 -1.986108 6.987795 
1 1 1   -6   29    7 o   8.7190   2.8949  -1.5259   1.3107  -0.5396   1.6809  -3.0559   2.0936   9.2504   4.1984   8.1877   3.9870 1.062671 5.789896 
1 1 1   -6   29    8 o   18.037   3.6056   3.9790   1.3243   3.2886   1.6607   5.1848   2.1948   16.198   4.7940   19.876   5.3870 -3.678268 7.211253 
1 1 1   -6   29    9 f   21.220   3.4643   5.6499   1.4348   5.3497   1.9216   6.0283   2.1570   20.713   4.7390   21.727   5.0545 -1.013676 6.928689 
1 1 1   -6   30    1 o   18.420   4.4369   4.3645   1.9418   5.0408   2.9898   3.8711   2.5538   19.382   6.5187   17.458   6.0207 1.923893 8.873723 
1 1 1   -6   30    2 o   32.241   3.2992   11.938   2.1057   11.106   3.1161   12.638   2.8568   30.858   5.0491   33.625   4.2480 -2.767231 6.598394 
1 1 1   -6   30    3 o   18.126   4.5519   4.1874   2.0708   4.7128   3.0731   3.7504   2.8026   18.910   6.5964   17.342   6.2742 1.568783 9.103775 
1 1 1   -6   30    4 o   25.834   4.0765   8.4165   1.9882   8.5715   3.3234   8.3301   2.4811   25.206   6.5382   26.461   4.8706 -1.254671 8.152966 
1 1 1   -6   30    5 o   38.826   2.5957   16.835   1.9981   17.230   3.0381   16.533   2.6525   38.961   3.8989   38.692   3.4278 0.2689400 5.191459 
1 1 1   -6   30    6 o   18.605   4.2252   4.7489   1.7726   4.3755   2.3836   5.2110   2.6513   17.938   5.8201   19.272   6.1268 -1.333553 8.450476 
1 1 1   -6   30    7 o   26.296   3.6868   8.9058   1.8851   6.4673   2.7042   11.211   2.6293   21.574   6.0337   31.018   4.2384 -9.443079 7.373581 
1 1 1   -6   30    8 o   9.5566   3.1144  -0.7076   1.4300   0.3624   1.8734  -2.2013   2.2134   10.407   4.5948   8.7062   4.2055 1.700654 6.228901 
1 1 1   -6   30    9 f   17.691   3.5538   4.3252   1.4513   5.8522   1.9206   2.2928   2.2158   21.657   4.5758   13.724   5.4388 7.932449 7.107622 
1 1 1   -6   30   10 f   18.281   4.0276   4.9793   1.6257   4.6571   2.2137   5.3565   2.3952   17.739   5.5942   18.823   5.7958 -1.084042 8.055147 
1 1 1   -6   31    1 o   16.131   4.5728   3.6274   2.3514   4.5457   2.7382   1.0484   4.5890   17.773   6.2242   14.488   6.7008 3.285703 9.145547 
1 1 1   -6   31    2 o   13.491   4.3567   0.7925   2.3241   0.8293   2.6569   0.6727   4.7963   12.483   5.4960   14.499   6.7614 -2.016867 8.713324 
1 1 1   -6   31    3 o   9.7895   3.2546  -1.4348   1.5797  -2.1428   2.0132  -0.3006   2.5483   8.4288   4.0570   11.150   5.0902 -2.721508 6.509123 
1 1 1   -6   31    4 o   32.398   2.6708   11.910   1.7162   11.751   2.2844   12.116   2.6002   32.401   3.5251   32.394   4.0134 0.6992340E-02 5.341694 
1 1 1   -6   31    5 o   33.369   2.4319   12.302   1.6024   11.201   2.0764   13.922   2.5197   31.731   3.2719   35.006   3.5989 -3.275341 4.863874 
1 1 1   -6   31    6 o   31.758   2.5234   11.407   1.5942   10.263   2.1278   12.871   2.4069   29.985   3.5481   33.531   3.5890 -3.546572 5.046810 
1 1 1   -6   31    7 o   14.104   3.7445   2.1206   1.5300   0.4681   2.0256   4.3154   2.3345   10.850   4.7859   17.358   5.7603 -6.507440 7.489015 
1 1 1   -6   31    8 o   9.8506   3.2045  -0.4380   1.4400  -0.2604   1.8760  -0.6928   2.2469   9.6877   4.4072   10.013   4.6533 -0.3256893 6.409089 
1 1 1   -6   32    1 o   13.581   3.7819   2.0797   1.6466   3.3875   2.1369   0.1685   2.5833   15.729   5.4994   11.432   5.1930 4.296939 7.563711 
1 1 1   -6   32    2 o   17.803   4.0760   4.3065   1.6585   3.1480   2.1367   6.0626   2.6306   15.229   5.4814   20.377   6.0341 -5.148342 8.152088 
1 1 1   -6   32    3 o   10.696   3.4986  -0.3802   1.7076  -0.2969   2.1229  -0.5328   2.8742   10.165   4.6428   11.227   5.2350 -1.061709 6.997153 
1 1 1   -6   32    4 o   27.107   4.5357   10.998   2.3130   11.242   2.7218   10.363   4.3879   30.487   4.4639   23.726   7.8971 6.761751 9.071409 
1 1 1   -6   32    5 o   16.111   4.3855   3.6589   1.8847   3.6721   2.1627   3.6174   3.8433   16.335   5.5442   15.888   6.7966 0.4462538 8.771074 
1 1 1   -6   32    6 o   9.5845   3.1919  -1.0086   1.5568  -0.9226   1.9874  -1.1451   2.5045   9.1641   4.2957   10.005   4.7223 -0.8407440 6.383825 
1 1 1   -5    0    1 o  151.941   4.1192  232.711   12.477  232.080   17.598  233.349   17.694  151.734   5.8175  152.147   5.8334 0.000000 0.000000 
1 1 1   -5    0    2 o  136.367   3.7006  187.217   10.056  190.646   14.482  184.024   13.974  137.568   5.2804  135.165   5.1859 0.000000 0.000000 
1 1 1   -5    0    3 o   63.521   1.8211   40.055   2.2840   36.978   2.9932   44.343   3.5338   60.638   2.4770   66.405   2.6702 0.000000 0.000000 
1 1 1   -5    0    4 o   94.043   2.5854   87.950   4.8048   81.754   6.3126   96.484   7.4080   90.154   3.5126   97.931   3.7946 0.000000 0.000000 
1 1 1   -5    0    5 o   10.974   3.2016   1.7002   0.6998   1.8539   0.9602   1.5262   1.0221   11.714   4.4027   10.234   4.6496 0.000000 0.000000 
1 1 1   -5    0    7 o   77.382   2.1407   58.948   3.2482   67.210   5.1893   53.626   4.1651   81.742   3.1847   73.023   2.8614 0.000000 0.000000 
1 1 1   -5    0    8 o   72.529   2.0106   52.897   2.9067   52.698   4.0877   53.100   4.1341   72.392   2.8327   72.666   2.8542 0.000000 0.000000 
1 1 1   -5    0    9 o   30.808   1.2252   9.0241   0.7250   7.4761   0.8961   11.957   1.2334   27.186   1.6610   34.431   1.8016 0.000000 0.000000 
1 1 1   -5    0   10 o  250.624   6.8071  636.519   33.982  621.666   46.911  652.919   49.294  247.582   9.5043  253.665   9.7476 0.000000 0.000000 
1 1 1   -5    0   11 o  180.615   4.8574   0.0000   0.0000  ?   ?   327.737   17.518  ?   ?   180.615   4.8574 0.000000 0.000000 
1 1 1   -5    1    1 o  126.071   2.7754  160.240   6.1093  157.876   12.019  161.064   7.0942  125.339   4.7945  126.804   2.7973 -1.465454 5.550850 
1 1 1   -5    1    2 o   69.321   1.5951   48.670   1.9484   46.911   3.7597   49.316   2.2781   68.436   2.7469   70.206   1.6225 -1.769432 3.190243 
1 1 1   -5    1    3 o  114.659   2.5124  133.894   5.1127  127.304   9.7164  136.417   6.0123  112.603   4.3145  116.714   2.5756 -4.111366 5.024794 
1 1 1   -5    1    4 o  219.286   4.8523  482.452   18.230  492.010   37.164  479.423   20.920  220.149   8.4406  218.424   4.7889 1.724258 9.704540 
1 1 1   -5    1    5 o   71.203   1.6922   45.734   1.8484   58.887   4.6261   43.235   2.0164   76.668   3.0170   65.738   1.5337 10.92974 3.384428 
1 1 1   -5    1    6 o  115.054   3.1166  129.617   7.0310  149.491   11.378  117.340   8.9428  121.983   4.6638  108.126   4.1354 13.85706 6.233177 
1 1 1   -5    1    7 f  191.872   5.1652   0.0000   0.0000  ?   ?   370.770   19.821  ?   ?   191.872   5.1652      ?      ? 
1 1 1   -5    1    8 o  120.230   2.6273  147.475   5.6283  139.620   10.617  150.546   6.6377  117.872   4.5036  122.589   2.7073 -4.716560 5.254686 
1 1 1   -5    1    9 o  107.157   4.0934  115.328   8.7726  115.328   8.7726  ?   ?   107.157   4.0934  ?   ?       ?      ? 
1 1 1   -5    1   10 o   87.089   3.3400   76.030   5.8175   76.030   5.8175  ?   ?    87.089   3.3400  ?   ?       ?      ? 
1 1 1   -5    1   11 o  120.722   2.6222  149.099   5.6714  139.496   10.570  152.980   6.7207  117.856   4.4845  123.588   2.7190 -5.732208 5.244401 
1 1 1   -5    1   12 o  173.393   4.6894  302.492   16.192  287.532   21.723  321.199   24.291  168.651   6.4402  178.135   6.8182 -9.484329 9.378855 
1 1 1   -5    1   13 o   37.140   1.5747   13.804   1.1697   13.804   1.1697  ?   ?    37.140   1.5747  ?   ?       ?      ? 
1 1 1   -5    2    1 o  216.866   5.0827  474.488   20.702  478.704   36.174  472.435   25.246  217.171   8.3284  216.562   5.8287 0.6092072 10.16542 
1 1 1   -5    2    2 o   94.809   2.1508   87.730   3.4279   94.410   7.2873   85.832   3.8845   97.017   3.7557   92.602   2.0974 4.415771 4.301661 
1 1 1   -5    2    3 o   74.916   1.6685   58.480   2.3124   49.851   3.9701   62.910   2.8447   70.545   2.8139   79.288   1.7939 -8.743401 3.337085 
1 1 1   -5    2    4 o   98.543   2.1952   97.062   3.7352   97.783   7.5163   96.826   4.3043   98.735   3.8063   98.351   2.1882 0.3845520 4.390478 
1 1 1   -5    2    5 o  171.663   4.6351  297.069   15.908  301.952   22.858  292.483   22.153  173.019   6.6057  170.307   6.5038 2.712051 9.270108 
1 1 1   -5    2    6 o  125.235   3.3897  156.378   8.4384  168.614   12.817  147.015   11.211  129.505   4.9485  120.966   4.6340 8.539009 6.779462 
1 1 1   -5    2    7 o  183.421   4.2941  340.310   14.906  338.219   25.560  341.387   18.349  182.695   6.9952  184.146   4.9823 -1.450729 8.588121 
1 1 1   -5    2    8 o  205.483   5.5336   0.0000   0.0000  ?   ?   425.287   22.741  ?   ?   205.483   5.5336      ?      ? 
1 1 1   -5    2    9 o  139.463   3.1671  196.839   8.7342  162.673   12.328  231.273   12.376  127.167   4.8472  151.758   4.0776 -24.59164 6.334208 
1 1 1   -5    2   10 o   34.751   1.0983   12.478   0.7353   10.289   1.1437   14.020   0.9601   32.065   1.7834   37.436   1.2823 -5.371239 2.196539 
1 1 1   -5    2   11 o   64.879   1.4167   43.986   1.7439   35.245   2.7847   49.626   2.2368   59.332   2.3467   70.426   1.5880 -11.09417 2.833486 
1 1 1   -5    2   12 o  149.752   4.0453  221.719   11.925  202.622   15.320  251.080   18.997  141.801   5.4021  157.703   6.0229 -15.90211 8.090575 
1 1 1   -5    2   13 o   69.797   1.9230   48.683   2.6764   47.066   3.6235   50.624   3.9701   68.530   2.6438   71.064   2.7933 -2.534462 3.846080 
1 1 1   -5    2   14 o   33.737   1.2496   11.212   0.8298   14.445   1.2560   8.7077   1.1053   37.986   1.6533   29.489   1.8741 8.497374 2.499142 
1 1 1   -5    3    1 o  161.316   4.3599  261.288   14.066  261.288   14.066  ?   ?   161.316   4.3599  ?   ?       ?      ? 
1 1 1   -5    3    2 o  123.914   2.3702  153.905   5.8737  155.057   8.3642  152.783   8.2504  124.370   3.3626  123.457   3.3414 0.9132690 4.740460 
1 1 1   -5    3    3 f   47.136   1.3507   18.933   1.0463   28.394   2.4542   16.831   1.1567   53.256   2.3041   41.016   1.4101 12.23972 2.701365 
1 1 1   -5    3    4 o   93.876   2.0614   90.805   3.5160   82.126   6.3435   94.654   4.2242   90.509   3.5044   97.243   2.1720 -6.734039 4.122847 
1 1 1   -5    3    5 f   75.199   2.1020   56.289   3.1467   53.131   4.2115   60.279   4.7344   72.830   2.8913   77.567   3.0518 -4.737251 4.203958 
1 1 1   -5    3    6 f   77.019   3.0273   59.444   4.6633   59.444   4.6633  ?   ?    77.019   3.0273  ?   ?       ?      ? 
1 1 1   -5    3    7 o  139.814   3.2824  194.951   8.5474  201.322   15.271  192.044   10.314  141.315   5.4031  138.313   3.7287 3.002441 6.564818 
1 1 1   -5    3    8 o  167.357   3.6231  289.061   10.951  264.510   20.008  299.560   13.084  161.922   6.1784  172.791   3.7862 -10.86884 7.246232 
1 1 1   -5    3   10 f   87.777   2.3765   0.0000   0.0000  ?   ?    77.145   4.1721  ?   ?    87.777   2.3765      ?      ? 
1 1 1   -5    3   11 o  139.060   2.9602  201.983   7.7021  170.007   12.879  219.787   9.6101  130.039   4.9519  148.082   3.2448 -18.04300 5.920372 
1 1 1   -5    3   12 f   41.569   1.3653   17.333   1.1294   17.691   1.5317   16.908   1.6719   42.042   1.8217   41.097   2.0341 0.9451904 2.730574 
1 1 1   -5    3   13 o   88.080   2.4105   73.319   4.0459   64.054   4.9046   93.049   7.1574   79.912   3.0688   96.247   3.7182 -16.33470 4.821040 
1 1 1   -5    3   14 o   60.786   1.7228   36.372   2.0607   33.605   2.6470   40.630   3.2832   57.912   2.2853   63.660   2.5787 -5.748112 3.445608 
1 1 1   -5    3   15 o   43.070   1.3642   16.529   1.0789   13.813   1.2585   24.062   2.0958   37.141   1.6942   48.999   2.1387 -11.85829 2.728422 
1 1 1   -5    4    1 o  207.893   3.9567  434.963   16.451  438.203   23.423  431.810   23.109  208.653   5.6130  207.133   5.5783 1.519424 7.913455 
1 1 1   -5    4    2 o  153.941   2.9402  236.424   9.0106  252.109   13.550  223.990   12.065  158.475   4.2751  149.407   4.0375 9.067917 5.880324 
1 1 1   -5    4    3 o  114.994   2.2015  132.502   5.0631  132.232   7.1449  132.774   7.1759  114.877   3.1098  115.112   3.1169 -0.2345734 4.402969 
1 1 1   -5    4    5 o  133.640   3.6037  179.073   9.6318  179.073   9.6318  ?   ?   133.640   3.6037  ?   ?       ?      ? 
1 1 1   -5    4    6 o  114.077   3.0879  130.650   7.0417  128.046   9.7721  133.462   10.156  112.901   4.3278  115.254   4.4059 -2.353104 6.175842 
1 1 1   -5    4    7 f  130.113   3.0749  166.181   7.3087  180.033   13.671  160.637   8.6483  133.689   5.1130  126.537   3.4173 7.152649 6.149860 
1 1 1   -5    4    8 o   79.892   1.7812   64.339   2.4939   63.064   4.8737   64.791   2.9027   79.323   3.0720   80.462   1.8038 -1.138557 3.562457 
1 1 1   -5    4    9 o   78.059   1.8322   62.076   2.8043   54.369   4.2424   68.058   3.7373   73.668   2.8794   82.451   2.2664 -8.782516 3.664367 
1 1 1   -5    4   10 o  115.514   2.4872  138.468   5.2867  121.424   9.2430  146.754   6.4450  109.980   4.2021  121.048   2.6622 -11.06808 4.974428 
1 1 1   -5    4   11 o   68.482   1.5816   46.106   2.1308   35.709   2.8298   59.719   3.2381   59.722   2.3692   77.242   2.0961 -17.52011 3.163287 
1 1 1   -5    4   13 o  191.469   5.2197  364.108   19.593  329.864   24.916  419.601   31.718  180.176   6.9144  202.763   7.8214 -22.58665 10.43948 
1 1 1   -5    4   14 o   44.442   1.4443   18.033   1.1892   15.515   1.3996   24.570   2.2549   39.366   1.7777   49.519   2.2768 -10.15298 2.888599 
1 1 1   -5    4   15 o  141.831   3.8679  198.906   10.742  179.847   13.625  230.224   17.465  133.220   5.1136  150.442   5.8045 -17.22179 7.735722 
1 1 1   -5    4   16 o   48.177   1.4783   22.731   1.3937   20.757   1.7666   25.984   2.2682   45.487   1.9418   50.867   2.2295 -5.379635 2.956621 
1 1 1   -5    5    1 o  343.140   6.5884  1196.53   45.176  1167.70   62.348  1228.40   65.550  338.866   9.1994  347.414   9.4340 -8.547089 13.17689 
1 1 1   -5    5    2 o   56.234   1.2224   30.576   1.3433   26.972   1.6939   36.684   2.2052   51.921   1.6312   60.547   1.8211 -8.626732 2.444847 
1 1 1   -5    5    3 o  103.886   2.8345   0.0000   0.0000  ?   ?   108.095   5.8892  ?   ?   103.886   2.8345      ?      ? 
1 1 1   -5    5    4 o  131.932   2.5168  174.451   6.6394  176.803   9.5097  172.215   9.2737  132.797   3.5806  131.066   3.5378 1.730209 5.033533 
1 1 1   -5    5    5 o   90.089   2.1463   81.038   3.6299   82.156   6.3621   80.498   4.4200   90.517   3.5143   89.661   2.4648 0.8565674 4.292520 
1 1 1   -5    5    6 o   43.382   1.2440   19.191   1.0461   20.486   1.3514   17.254   1.6524   45.248   1.4933   41.517   1.9900 3.731255 2.488024 
1 1 1   -5    5    7 o  148.793   4.0219  223.271   11.969  224.128   16.979  222.426   16.874  149.075   5.6948  148.511   5.6810 0.5640564 8.043878 
1 1 1   -5    5    8 o   66.915   1.5365   44.624   1.7705   45.240   3.5833   44.425   2.0364   67.198   2.6662   66.631   1.5281 0.5666733 3.073097 
1 1 1   -5    5    9 o   72.423   1.7433   52.249   2.3675   53.286   4.1651   51.755   2.8776   72.935   2.8553   71.911   2.0008 1.023987 3.486560 
1 1 1   -5    5   10 o  101.170   2.1976  105.501   4.0390   95.370   7.2873  109.994   4.8526   97.518   3.7364  104.821   2.3147 -7.302177 4.395283 
1 1 1   -5    5   11 o   63.513   1.4578   40.726   1.6228   39.639   3.1656   41.113   1.8900   62.920   2.5156   64.105   1.4742 -1.185543 2.915683 
1 1 1   -5    5   12 o  110.589   3.0056  120.399   6.5395  110.068   8.3889  136.401   10.441  104.693   4.0064  116.485   4.4815 -11.79145 6.011276 
1 1 1   -5    5   13 o   89.392   2.4689   79.197   4.3641   73.709   5.6844   87.077   6.8108   85.688   3.3169   93.096   3.6579 -7.407890 4.937855 
1 1 1   -5    5   16 o   50.424   1.5367   24.942   1.5173   22.827   1.9260   28.400   2.4635   47.688   2.0193   53.160   2.3170 -5.471855 3.073496 
1 1 1   -5    5   17 o   21.125   1.5952   4.2619   0.6461   3.7257   0.7894   5.3502   1.1245   19.234   2.0521   23.015   2.4430 -3.781336 3.190447 
1 1 1   -5    6    1 o   35.692   1.1453   12.749   0.8174   12.568   1.1631   12.925   1.1490   35.442   1.6408   35.942   1.5984 -0.4999771 2.290638 
1 1 1   -5    6    2 o  197.634   3.7598  392.238   14.845  381.546   20.421  404.219   21.618  194.798   5.2416  200.470   5.3917 -5.672577 7.519647 
1 1 1   -5    6    3 o  229.322   4.3664  529.749   20.021  522.273   27.917  537.666   28.727  227.669   6.1311  230.975   6.2187 -3.305771 8.732847 
1 1 1   -5    6    4 o  253.361   4.8346  647.910   24.486  660.888   35.308  635.885   33.986  255.780   6.9021  250.942   6.7717 4.837799 9.669222 
1 1 1   -5    6    5 o   41.340   2.1636   17.109   1.7889   17.109   1.7889  ?   ?    41.340   2.1636  ?   ?       ?      ? 
1 1 1   -5    6    7 o  138.242   3.7367  191.739   10.331  191.739   10.331  ?   ?   138.242   3.7367  ?   ?       ?      ? 
1 1 1   -5    6    8 o   84.241   1.9884   71.954   3.2174   68.015   5.2760   74.285   4.0596   82.358   3.2031   86.125   2.3568 -3.766876 3.976721 
1 1 1   -5    6    9 o   50.793   2.1968   25.826   2.2317   25.826   2.2317  ?   ?    50.793   2.1968  ?   ?       ?      ? 
1 1 1   -5    6   10 o  158.515   3.4259  259.175   9.8280  236.227   17.879  269.111   11.765  153.189   5.8358  163.840   3.5903 -10.65114 6.851738 
1 1 1   -5    6   11 o  144.954   3.1785  211.869   8.0253  209.275   15.853  212.763   9.3059  144.202   5.4967  145.707   3.1934 -1.504333 6.356970 
1 1 1   -5    6   12 o  100.656   2.7485   99.316   5.4267   90.233   6.9098  113.936   8.7664   94.818   3.6437  106.493   4.1160 -11.67505 5.497073 
1 1 1   -5    6   13 o  127.120   3.4605  158.655   8.6100  143.364   10.908  183.931   14.024  119.281   4.5723  134.959   5.1956 -15.67786 6.921014 
1 1 1   -5    6   14 o   52.340   1.6484   26.371   1.6563   23.880   2.0333   31.284   2.8552   48.823   2.0824   55.857   2.5558 -7.034225 3.296718 
1 1 1   -5    6   15 o   54.900   1.6939   29.979   1.8359   28.688   2.3889   31.841   2.8694   53.481   2.2334   56.319   2.5475 -2.837254 3.387879 
1 1 1   -5    6   16 o   17.533   2.4691   3.9479   0.7798   5.0315   0.9336   1.4463   1.4185   22.380   2.0857   12.686   4.4761 9.694631 4.938169 
1 1 1   -5    6   18 o   21.055   1.6112   4.5212   0.6674   4.6076   0.8739   4.4002   1.0338   21.329   2.0485   20.781   2.4875 0.5477734 3.222427 
1 1 1   -5    7    1 o   97.853   1.9081   95.701   3.7285   92.397   5.1041   99.482   5.4596   96.049   2.6570   99.658   2.7391 -3.609825 3.816122 
1 1 1   -5    7    2 o   54.397   1.2008   29.472   1.3025   31.367   1.9353   27.903   1.7610   55.988   1.7283   52.807   1.6674 3.180763 2.401539 
1 1 1   -5    7    3 o   65.210   1.3462   42.045   1.7420   46.634   2.6757   38.669   2.2950   68.260   1.9600   62.161   1.8460 6.099079 2.692418 
1 1 1   -5    7    5 f   88.914   1.7362   78.885   3.0785   75.463   4.1669   82.997   4.5679   86.802   2.4003   91.026   2.5091 -4.223564 3.472323 
1 1 1   -5    7    6 o  187.344   4.3330  360.272   15.795  326.769   24.743  383.313   20.519  179.627   6.8873  195.061   5.2597 -15.43338 8.665972 
1 1 1   -5    7    7 o  122.589   2.3403  150.596   5.7354  148.034   7.9732  153.344   8.2565  121.511   3.2808  123.666   3.3382 -2.154167 4.680563 
1 1 1   -5    7    8 o   81.203   3.2086   0.0000   0.0000  ?   ?    66.096   5.2110  ?   ?    81.203   3.2086      ?      ? 
1 1 1   -5    7    9 o   58.384   1.2059   33.928   1.4023   32.238   1.8830   36.032   2.1011   56.761   1.6587   60.007   1.7507 -3.245598 2.411733 
1 1 1   -5    7   10 o  177.053   3.3679  314.399   11.908  304.924   16.315  325.203   17.421  174.218   4.6823  179.889   4.8423 -5.670898 6.735839 
1 1 1   -5    7   11 o   35.318   1.1810   13.150   0.6949   11.276   1.4110   13.750   0.7984   33.561   2.1022   37.076   1.0767 -3.514397 2.361915 
1 1 1   -5    7   12 o   43.779   1.1705   20.392   0.9274   16.153   1.6174   22.469   1.1319   40.167   2.0134   47.391   1.1942 -7.224216 2.340924 
1 1 1   -5    7   13 o   92.155   2.5561   81.840   4.5554   72.626   5.6411   99.114   7.7236   85.042   3.3167   99.269   3.8903 -14.22697 5.112177 
1 1 1   -5    7   14 o   76.096   2.1656   56.610   3.2232   51.336   4.0784   65.385   5.2605   71.521   2.8512   80.671   3.2605 -9.150490 4.331292 
1 1 1   -5    7   15 o   11.772   2.8608   0.7937   0.7986   0.1662   0.9441   2.3722   1.4974   8.3219   3.4537   15.223   4.5617 -6.900884 5.721666 
1 1 1   -5    7   16 o   43.230   1.5625   18.944   1.3319   19.792   1.7666   17.827   2.0275   44.383   1.9902   42.076   2.4093 2.306824 3.124938 
1 1 1   -5    7   17 o   8.2058   2.5217  -0.0415   0.7115   0.0969   0.8352  -0.4075   1.3588   7.6481   3.2154   8.7635   3.8855 -1.115348 5.043396 
1 1 1   -5    7   18 o   29.213   1.5878   7.9740   0.8759   6.6994   1.0487   10.914   1.5927   25.708   2.0396   32.719   2.4339 -7.011124 3.175530 
1 1 1   -5    7   20 o   7.0236   2.8682   0.0000   0.0000  ?   ?    0.2575   0.6387  ?   ?    7.0236   2.8682      ?      ? 
1 1 1   -5    8    1 o   59.493   1.8246   35.424   2.1710   35.424   2.1710  ?   ?    59.493   1.8246  ?   ?       ?      ? 
1 1 1   -5    8    2 o   55.358   1.2227   30.611   1.3523   31.892   1.9685   29.466   1.8608   56.452   1.7435   54.263   1.7146 2.189159 2.445342 
1 1 1   -5    8    3 o   63.776   1.8765   40.710   2.3936   40.710   2.3936  ?   ?    63.776   1.8765  ?   ?       ?      ? 
1 1 1   -5    8    5 o   72.932   1.4621   53.009   2.1254   50.464   2.8660   56.118   3.1681   70.998   2.0183   74.866   2.1159 -3.867569 2.924134 
1 1 1   -5    8    6 o   95.808   2.2346   93.570   4.1975   82.280   6.3621  102.272   5.5858   90.578   3.5120  101.039   2.7642 -10.46149 4.469271 
1 1 1   -5    8    7 o  111.172   2.1354  123.005   4.7212  115.992   6.2879  132.069   7.1482  107.574   2.9226  114.770   3.1141 -7.195274 4.270741 
1 1 1   -5    8    8 o  214.224   4.0768  461.900   17.460  469.576   25.107  454.711   24.298  215.934   5.8137  212.514   5.7168 3.420456 8.153551 
1 1 1   -5    8    9 o   29.788   1.7122   8.6447   0.9928   7.9186   1.2464   9.9052   1.6422   28.125   2.2158   31.450   2.6108 -3.324438 3.424386 
1 1 1   -5    8   10 o  165.293   3.1445  274.366   10.395  275.007   14.724  273.729   14.678  165.485   4.4486  165.101   4.4453 0.3842010 6.288942 
1 1 1   -5    8   11 o   83.231   1.6316   69.359   2.7157   68.578   3.8077   70.166   3.8744   82.755   2.3006   83.707   2.3142 -0.9521790 3.263186 
1 1 1   -5    8   12 o   62.151   1.4443   40.274   1.6465   34.503   2.8756   43.089   2.0082   58.684   2.4501   65.618   1.5302 -6.933777 2.888689 
1 1 1   -5    8   13 o   78.648   2.2444   61.096   3.4794   56.597   4.4900   67.860   5.5049   75.099   2.9894   82.196   3.3487 -7.097443 4.488859 
1 1 1   -5    8   14 o   55.624   1.7975   30.709   1.9720   29.199   2.5572   32.924   3.0975   53.966   2.3693   57.283   2.7037 -3.317154 3.594919 
1 1 1   -5    8   15 o   58.654   1.8431   34.602   2.1576   35.276   2.9743   33.853   3.1346   59.268   2.5092   58.041   2.7004 1.227467 3.686223 
1 1 1   -5    8   16 o   15.241   2.7549   2.5244   0.7947   2.6828   0.9392   2.1249   1.4912   16.023   3.0407   14.458   4.5947 1.564774 5.509702 
1 1 1   -5    8   17 o   45.970   1.5706   20.145   1.3657   17.855   1.6441   25.244   2.4532   42.060   1.9544   49.879   2.4592 -7.818478 3.141242 
1 1 1   -5    8   18 o   11.438   2.4706   1.4002   0.7278   2.1939   0.8788  -0.3333   1.2987   14.300   3.1573   8.5755   3.8009 5.724640 4.941182 
1 1 1   -5    8   19 o   8.4191   3.5541   0.0000   0.0000  ?   ?    0.1918   1.0273  ?   ?    8.4191   3.5541      ?      ? 
1 1 1   -5    8   20 f   10.432   3.4695   0.0000   0.0000  ?   ?    1.1876   0.8469  ?   ?    10.432   3.4695      ?      ? 
1 1 1   -5    8   21 o   6.8079   2.8278   0.0000   0.0000  ?   ?    0.2210   0.6337  ?   ?    6.8079   2.8278      ?      ? 
1 1 1   -5    9    1 o  118.446   2.2806  140.543   5.3978  144.300   7.8345  137.148   7.4475  119.946   3.2659  116.945   3.1842 3.001801 4.561225 
1 1 1   -5    9    2 o  158.271   3.0233  250.467   9.5317  238.163   12.806  265.751   14.272  153.957   4.1590  162.586   4.3892 -8.628738 6.046671 
1 1 1   -5    9    3 o  151.994   2.9031  231.400   8.8036  222.538   11.959  241.887   13.008  148.842   4.0172  155.147   4.1921 -6.304733 5.806176 
1 1 1   -5    9    4 o  106.644   2.0552  113.993   4.3836  113.780   6.1904  114.208   6.2083  106.544   2.9051  106.744   2.9080 -0.1996384 4.110499 
1 1 1   -5    9    5 o   97.929   1.8946   96.033   3.7099   97.459   5.3174   94.681   5.1784   98.636   2.6955   97.222   2.6632 1.414108 3.789229 
1 1 1   -5    9    6 o  313.943   7.4620  1016.56   44.301  1004.44   75.813  1022.84   54.592  311.065   12.186  316.820   8.6156 -5.754517 14.92406 
1 1 1   -5    9    7 o  136.961   2.6181  188.174   7.1716  188.735   10.175  187.621   10.110  137.163   3.7090  136.759   3.6962 0.4040070 5.236288 
1 1 1   -5    9    8 o   54.365   1.6980   29.574   1.8462   29.574   1.8462  ?   ?    54.365   1.6980  ?   ?       ?      ? 
1 1 1   -5    9    9 o  129.720   2.4753  168.126   6.4055  176.037   9.4767  161.472   8.6915  132.514   3.5758  126.926   3.4239 5.586967 4.950642 
1 1 1   -5    9   10 o  135.461   3.6675  184.473   9.9351  186.376   14.166  182.632   13.937  136.146   5.2026  134.776   5.1705 1.369965 7.334912 
1 1 1   -5    9   11 o   27.362   1.1396   7.3248   0.6164   8.7067   0.9637   6.3680   0.8019   29.497   1.6336   25.227   1.5894 4.270266 2.279254 
1 1 1   -5    9   12 o  111.013   2.1346  121.558   4.6779  111.630   6.0565  136.238   7.3648  105.506   2.8702  116.521   3.1603 -11.01534 4.269147 
1 1 1   -5    9   13 o   83.653   2.0031   71.001   3.2149   67.241   5.2883   73.205   4.0490   81.838   3.2310   85.469   2.3687 -3.630653 4.006246 
1 1 1   -5    9   14 o   76.019   2.2010   53.558   3.1322   46.292   3.7226   71.171   5.7958   67.916   2.7406   84.123   3.4449 -16.20722 4.402026 
1 1 1   -5    9   15 o   46.052   1.7331   21.185   1.5644   20.723   2.0107   21.893   2.4901   45.439   2.2126   46.665   2.6680 -1.225754 3.466120 
1 1 1   -5    9   16 o   43.697   1.7511   19.314   1.5082   19.538   1.9789   19.003   2.3295   44.035   2.2469   43.358   2.6863 0.6773796 3.502126 
1 1 1   -5    9   17 o   20.958   1.9761   3.7752   0.7516   2.9010   0.8680   6.3961   1.5030   16.897   2.5684   25.018   3.0038 -8.120396 3.952102 
1 1 1   -5    9   18 o   33.932   1.5163   11.148   0.9636   10.208   1.1533   13.321   1.7539   31.757   1.8158   36.106   2.4288 -4.348740 3.032542 
1 1 1   -5    9   19 o   12.821   2.5091   1.7343   0.6812   1.1220   0.8893   2.6033   1.0595   10.407   3.5553   15.234   3.5415 -4.826620 5.018217 
1 1 1   -5    9   20 o   9.0017   3.5892   0.0000   0.0000  ?   ?    0.6368   0.9704  ?   ?    9.0017   3.5892      ?      ? 
1 1 1   -5   10    1 o   72.692   1.5021   50.967   2.1272   44.957   2.6661   61.492   3.5285   67.017   1.9891   78.367   2.2512 -11.34970 3.004136 
1 1 1   -5   10    2 o  188.266   3.5897  356.802   13.517  356.841   19.118  356.763   19.113  188.276   5.0770  188.256   5.0763 0.2033997E-01 7.179487 
1 1 1   -5   10    3 o   40.226   1.1474   16.025   0.9165   14.881   1.2108   17.560   1.4024   38.563   1.5699   41.889   1.6739 -3.326046 2.294892 
1 1 1   -5   10    4 f   61.738   1.3148   37.538   1.6064   34.175   2.0950   42.337   2.5026   58.437   1.7925   65.039   1.9239 -6.602020 2.629558 
1 1 1   -5   10    5 o   76.722   1.5266   58.412   2.3273   54.646   3.0859   63.379   3.5440   73.882   2.0884   79.561   2.2272 -5.678749 3.053192 
1 1 1   -5   10    6 o   95.803   1.8657   91.301   3.5564   85.999   4.7462   98.089   5.3704   92.659   2.5611   98.948   2.7138 -6.288834 3.731479 
1 1 1   -5   10    7 o  192.074   3.6536  370.962   14.034  372.981   19.961  368.988   19.737  192.588   5.1822  191.560   5.1516 1.027344 7.307128 
1 1 1   -5   10    8 o  117.458   2.2531  138.245   5.2923  139.532   7.5574  137.006   7.4135  117.993   3.2025  116.923   3.1703 1.070343 4.506277 
1 1 1   -5   10    9 o   67.776   1.3884   45.953   1.8813   46.765   2.7053   45.192   2.6180   68.355   1.9789   67.197   1.9480 1.158173 2.776830 
1 1 1   -5   10   10 o   59.906   1.2665   35.765   1.5129   37.816   2.2482   34.067   2.0453   61.468   1.8288   58.344   1.7528 3.124283 2.533097 
1 1 1   -5   10   11 o   40.951   1.7652   16.935   1.4261   17.740   1.8950   15.884   2.1655   42.089   2.2512   39.812   2.7196 2.276474 3.530456 
1 1 1   -5   10   12 o   97.220   1.9047   88.593   3.5206   76.423   4.2528  115.099   6.2760   87.325   2.4350  107.115   2.9296 -19.79002 3.809453 
1 1 1   -5   10   13 o   18.037   1.7903   3.2629   0.6433   3.2513   0.9521   3.2726   0.8725   18.006   2.6440   18.069   2.4145 -0.6310081E-01 3.580527 
1 1 1   -5   10   14 o   68.132   2.0442   45.541   2.7222   41.836   3.4441   51.708   4.4436   64.551   2.6677   71.713   3.0982 -7.162132 4.088434 
1 1 1   -5   10   15 o   77.383   2.2399   59.210   3.4023   54.554   4.3445   66.592   5.4709   73.574   2.9525   81.192   3.3691 -7.617798 4.479739 
1 1 1   -5   10   16 o   20.885   2.6945   4.3607   1.0409   4.0134   1.2628   5.0965   1.8384   19.875   3.1769   21.894   4.3529 -2.019384 5.388906 
1 1 1   -5   10   17 o   36.394   1.7239   13.713   1.2280   15.760   1.6676   11.288   1.8152   39.487   2.1116   33.301   2.7254 6.185764 3.447708 
1 1 1   -5   10   18 f   33.938   1.5702   10.881   0.9966   9.4689   1.1842   14.309   1.8449   30.529   1.9395   37.347   2.4700 -6.817577 3.140444 
1 1 1   -5   10   19 o   8.0113   2.3306   0.2258   0.6355   0.6863   0.7906  -0.6149   1.0682   8.8729   3.3149   7.1496   3.2770 1.723316 4.661270 
1 1 1   -5   10   20 o   6.4294   2.1236  -0.7415   0.6853  -0.3348   0.9113  -1.2709   1.0397   6.7852   3.0827   6.0737   2.9215 0.7115107 4.247118 
1 1 1   -5   11    1 o   77.846   3.1005   0.0000   0.0000  ?   ?    60.743   4.8273  ?   ?    77.846   3.1005      ?      ? 
1 1 1   -5   11    2 o  142.913   3.8794  205.234   11.069  198.166   15.122  213.390   16.246  140.286   5.3898  145.539   5.5812 -5.252991 7.758863 
1 1 1   -5   11    3 o  119.808   3.2581  144.264   7.8062  142.652   10.945  145.932   11.137  119.129   4.5937  120.487   4.6216 -1.358040 6.516224 
1 1 1   -5   11    4 o   32.318   1.8951   10.640   1.2025   11.709   1.6097   9.2894   1.8087   34.193   2.3538   30.443   2.9706 3.750828 3.790153 
1 1 1   -5   11    5 o  138.962   2.6613  193.541   7.3893  188.368   10.184  199.293   10.738  137.009   3.7166  140.914   3.8102 -3.904495 5.322622 
1 1 1   -5   11    7 o   78.178   1.5765   60.455   2.4443   66.737   3.7642   55.875   3.2140   81.645   2.3052   74.711   2.1510 6.933830 3.152920 
1 1 1   -5   11    8 o  157.553   3.0046  247.163   9.4097  232.617   12.500  266.180   14.294  152.265   4.1048  162.842   4.3888 -10.57622 6.009280 
1 1 1   -5   11    9 o   99.610   1.9325   98.329   3.8194   91.625   5.0336  107.428   5.8639   95.655   2.6311  103.564   2.8311 -7.909798 3.864934 
1 1 1   -5   11   10 o   21.128   1.5618   4.2824   0.6389   6.1948   1.0144   3.0248   0.8226   24.876   2.0388   17.379   2.3665 7.496460 3.123686 
1 1 1   -5   11   11 o   75.642   2.1663   0.0000   0.0000  ?   ?    57.302   3.2773  ?   ?    75.642   2.1663      ?      ? 
1 1 1   -5   11   12 o  105.825   2.9212  111.057   6.1064  102.734   7.9248  123.219   9.5803  101.053   3.9211  110.597   4.3312 -9.544075 5.842439 
1 1 1   -5   11   13 o   76.106   1.5429   57.065   2.3176   52.401   2.9989   63.982   3.6521   72.318   2.0734   79.895   2.2856 -7.576256 3.085886 
1 1 1   -5   11   14 o   14.459   2.4994   2.0988   0.7080   2.7376   1.1363   1.6935   0.9051   16.163   3.6075   12.756   3.4605 3.407294 4.998896 
1 1 1   -5   11   15 o   16.215   2.9799   2.2350   0.9277   1.4185   1.0874   4.4188   1.7784   12.023   3.9313   20.406   4.4793 -8.383460 5.959786 
1 1 1   -5   11   16 o   32.178   1.8608   10.657   1.1421   11.093   1.4333   9.8990   1.8904   33.162   2.1611   31.195   3.0299 1.966700 3.721667 
1 1 1   -5   11   17 o   19.275   2.7659   3.9901   0.9889   4.0691   1.2096   3.8309   1.7174   19.905   3.0384   18.644   4.6227 1.260983 5.531803 
1 1 1   -5   11   18 o   7.9284   2.5526  -0.5267   0.8623  -0.0930   1.0218  -1.6004   1.6075   7.8679   3.4365   7.9888   3.7754 -0.1208797 5.105236 
1 1 1   -5   11   19 o   18.124   2.1717   3.6178   0.7203   3.7071   0.8890   3.4472   1.2288   18.840   2.3593   17.408   3.6467 1.432800 4.343366 
1 1 1   -5   11   20 o   8.3456   2.4460   0.4104   0.6676   0.5836   0.8581   0.1447   1.0626   8.5354   3.3839   8.1558   3.5329 0.3796492 4.892066 
1 1 1   -5   12    1 o   88.895   2.1912   77.997   3.5826   76.183   4.2699   82.311   6.5849   87.216   2.4478   90.573   3.6351 -3.356880 4.382469 
1 1 1   -5   12    2 o  166.119   4.5125  277.875   14.948  266.305   20.225  291.802   22.190  162.364   6.2283  169.874   6.5313 -7.510025 9.024940 
1 1 1   -5   12    3 o  163.987   3.1478  268.756   10.278  285.815   15.433  255.158   13.779  168.614   4.5764  159.360   4.3232 9.253845 6.295556 
1 1 1   -5   12    4 o   12.800   4.8328   0.0000   0.0000  ?   ?    1.1842   1.6902  ?   ?    12.800   4.8328      ?      ? 
1 1 1   -5   12    5 o   80.313   2.2648   64.571   3.6378   64.571   3.6378  ?   ?    80.313   2.2648  ?   ?       ?      ? 
1 1 1   -5   12    6 o  151.572   3.5308  232.476   10.205  236.012   12.705  226.046   17.134  153.336   4.1429  149.808   5.7186 3.528381 7.061567 
1 1 1   -5   12    7 o  122.553   2.8974  147.691   6.5369  143.237   7.7849  158.341   12.037  119.557   3.2557  125.549   4.7938 -5.992531 5.794869 
1 1 1   -5   12    8 o  135.619   3.2070  179.640   7.9138  172.868   9.3288  197.021   14.946  131.301   3.5524  139.936   5.3403 -8.634583 6.413926 
1 1 1   -5   12    9 o   43.471   1.1309   18.848   0.9816   17.539   1.3463   20.333   1.4342   41.866   1.6078   45.077   1.5908 -3.211384 2.261808 
1 1 1   -5   12   10 o   73.233   1.4913   53.667   2.1833   52.746   3.0345   54.656   3.1438   72.582   2.0904   73.883   2.1276 -1.300873 2.982656 
1 1 1   -5   12   11 o   32.408   1.8184   0.0000   0.0000  ?   ?    10.515   1.1786  ?   ?    32.408   1.8184      ?      ? 
1 1 1   -5   12   12 o   58.569   1.3211   34.151   1.5417   32.172   2.0737   36.598   2.3051   56.684   1.8292   60.454   1.9065 -3.770130 2.642118 
1 1 1   -5   12   13 o   11.470   3.2352   0.5655   1.1702   1.3380   1.4658  -0.7919   1.9430   12.600   4.5396   10.340   4.6107 2.260143 6.470463 
1 1 1   -5   12   14 o   71.666   2.1202   0.0000   0.0000  ?   ?    51.522   3.0389  ?   ?    71.666   2.1202      ?      ? 
1 1 1   -5   12   15 o   57.913   1.9265   33.824   2.2081   33.481   2.9131   34.286   3.3853   57.610   2.5283   58.216   2.9075 -0.6062088 3.853007 
1 1 1   -5   12   16 o   13.147   2.7784   1.7696   1.0028   3.1501   1.2068  -1.3089   1.8022   17.174   3.6260   9.1196   4.2108 8.054441 5.556872 
1 1 1   -5   12   17 o   42.993   1.7141   18.317   1.4293   16.815   1.7845   21.005   2.3873   40.679   2.1934   45.307   2.6346 -4.627575 3.428169 
1 1 1   -5   12   18 o   8.9748   2.7905  -0.0451   0.9150   0.1580   1.0920  -0.5239   1.6765   8.5816   3.6454   9.3679   4.2260 -0.7862730 5.580995 
1 1 1   -5   12   19 o   11.989   4.0784   0.0000   0.0000  ?   ?    1.6283   1.1703  ?   ?    11.989   4.0784      ?      ? 
1 1 1   -5   13    1 o  169.036   3.2259  286.648   10.896  279.728   15.029  294.315   15.820  166.898   4.5025  171.175   4.6209 -4.277252 6.451750 
1 1 1   -5   13    2 o  120.938   2.3338  144.772   5.5889  134.517   7.3109  159.194   8.6694  115.861   3.1550  126.016   3.4398 -10.15522 4.667605 
1 1 1   -5   13    3 o  240.756   6.5500  589.471   31.516  576.488   43.569  603.718   45.642  238.028   9.1521  243.483   9.3728 -5.454712 13.10003 
1 1 1   -5   13    4 o  199.934   3.8289  399.048   15.222  374.405   20.253  431.045   23.078  192.932   5.2488  206.935   5.5762 -14.00224 7.657889 
1 1 1   -5   13    5 o  118.862   2.2883  141.544   5.4380  139.088   7.5744  144.157   7.8121  117.800   3.2150  119.923   3.2571 -2.123520 4.576537 
1 1 1   -5   13    6 o  236.266   4.5039  562.707   21.282  561.419   30.018  564.009   30.177  235.997   6.3598  236.535   6.3791 -0.5379791 9.007787 
1 1 1   -5   13    7 o  254.454   4.8574  653.797   24.709  642.925   34.349  665.456   35.571  252.286   6.8076  256.622   6.9307 -4.335602 9.714849 
1 1 1   -5   13    8 f   18.807   1.9320   3.7113   0.6835   2.7858   1.0053   4.5068   0.9320   16.397   3.1792   21.218   2.1963 -4.821510 3.864066 
1 1 1   -5   13    9 o   76.010   1.5414   57.846   2.3433   57.623   3.3096   58.070   3.3182   75.863   2.1813   76.157   2.1785 -0.2937851 3.082879 
1 1 1   -5   13   10 f  151.540   2.8952  230.734   8.7714  227.113   12.205  234.601   12.614  150.318   4.0598  152.762   4.1287 -2.444580 5.790329 
1 1 1   -5   13   11 o  188.966   3.6166  360.666   13.667  358.014   19.189  363.397   19.471  188.268   5.0962  189.664   5.1330 -1.396408 7.233151 
1 1 1   -5   13   12 o  165.307   3.1656  275.092   10.451  266.764   14.328  284.563   15.279  162.661   4.4041  167.954   4.5485 -5.293060 6.331272 
1 1 1   -5   13   13 o   53.484   1.2881   26.589   1.3159   22.114   1.5969   36.055   2.3228   46.987   1.6993   59.981   1.9362 -12.99409 2.576163 
1 1 1   -5   13   14 o   88.447   2.5161   77.816   4.3869   72.100   5.6628   86.396   6.9377   84.504   3.3506   92.390   3.7546 -7.886047 5.032229 
1 1 1   -5   13   16 o   9.4052   2.9236  -0.1932   1.0162   0.1613   1.2090  -1.0465   1.8755   9.1781   3.8640   9.6323   4.3885 -0.4542742 5.847225 
1 1 1   -5   13   17 o   12.272   3.0213   1.5231   0.9100   1.8669   1.0849   0.7074   1.6713   13.163   3.8681   11.381   4.6423 1.782114 6.042614 
1 1 1   -5   13   18 o   13.825   2.9718   2.1177   0.8568   2.0392   1.0437   2.2800   1.5005   13.478   3.7417   14.171   4.6180 -0.6925516 5.943613 
1 1 1   -5   13   19 o   10.190   2.8308   0.8494   0.8270   0.5969   1.0509   1.2604   1.3405   9.1603   3.7017   11.219   4.2838 -2.058751 5.661586 
1 1 1   -5   13   20 o   10.436   2.8256   1.1298   0.8209   1.1954   1.0864   1.0425   1.2532   10.510   3.8939   10.362   4.0954 0.1470518 5.651105 
1 1 1   -5   14    1 o  127.877   2.4633  163.731   6.2928  159.290   8.6552  168.711   9.1655  126.045   3.4334  129.708   3.5331 -3.663673 4.926571 
1 1 1   -5   14    2 f   95.051   1.8746   89.909   3.5457   85.086   4.7360   96.059   5.3483   92.174   2.5691   97.928   2.7307 -5.753845 3.749233 
1 1 1   -5   14    3 o  202.489   3.8644  412.724   15.649  410.577   21.992  414.926   22.273  201.961   5.4445  203.018   5.4856 -1.056763 7.728808 
1 1 1   -5   14    4 o  143.325   3.8953  205.885   11.129  196.897   15.020  216.825   16.571  139.894   5.3684  146.756   5.6456 -6.861633 7.790576 
1 1 1   -5   14    5 o   16.104   3.6628   2.3125   1.3588   1.4070   1.7660   3.6266   2.1274   13.432   4.9669   18.775   5.3846 -5.342075 7.325574 
1 1 1   -5   14    6 o   34.726   1.3504   12.094   0.9329   10.561   1.3090   13.676   1.3299   32.484   2.0148   36.968   1.7987 -4.484356 2.700887 
1 1 1   -5   14    7 f  121.300   2.3438  146.686   5.6639  156.051   8.4755  139.129   7.6135  124.773   3.3964  117.827   3.2308 6.945740 4.687579 
1 1 1   -5   14    8 o  180.555   3.4442  327.680   12.427  336.043   18.020  320.095   17.161  182.735   4.9305  178.374   4.8103 4.361740 6.888330 
1 1 1   -5   14    9 o   57.508   1.8597   0.0000   0.0000  ?   ?    33.104   2.1389  ?   ?    57.508   1.8597      ?      ? 
1 1 1   -5   14   10 o   20.567   1.8949   4.2810   0.7717   3.7013   1.1137   4.8166   1.0704   19.210   2.8988   21.923   2.4413 -2.713562 3.789783 
1 1 1   -5   14   11 o   44.560   1.8156   0.0000   0.0000  ?   ?    19.881   1.6181  ?   ?    44.560   1.8156      ?      ? 
1 1 1   -5   14   12 o   50.289   1.2943   25.323   1.3009   26.694   1.8565   24.001   1.8233   51.627   1.7980   48.952   1.8624 2.675495 2.588685 
1 1 1   -5   14   13 o   42.500   1.2669   18.151   1.0738   19.324   1.4999   16.917   1.5382   43.917   1.7076   41.084   1.8720 2.833469 2.533810 
1 1 1   -5   14   14 o   38.022   1.2937   14.631   0.9750   15.738   1.3274   13.334   1.4367   39.608   1.6756   36.435   1.9717 3.173244 2.587495 
1 1 1   -5   14   15 o   26.727   1.6514   6.8192   0.8582   9.3234   1.4188   5.3740   1.0778   30.385   2.3347   23.068   2.3361 7.316532 3.302758 
1 1 1   -5   14   16 o   21.325   1.5067   4.6319   0.6381   4.9756   0.8755   4.2424   0.9320   22.192   1.9726   20.457   2.2780 1.735081 3.013354 
1 1 1   -5   14   17 o   14.710   3.1686   2.2646   0.9618   1.9851   1.1613   2.8747   1.7158   13.467   4.0137   15.953   4.9040 -2.486619 6.337114 
1 1 1   -5   14   18 o   14.536   2.9931   2.2409   0.8886   1.7725   1.0889   3.1749   1.5376   12.612   3.9128   16.460   4.5303 -3.848169 5.986135 
1 1 1   -5   14   19 o   12.973   2.7501   2.0899   0.8285   2.7472   1.0679   1.0957   1.3133   15.300   3.5546   10.646   4.1972 4.653360 5.500147 
1 1 1   -5   15    1 o  128.245   2.4772  164.487   6.3421  158.974   8.6577  170.871   9.3166  125.937   3.4373  130.553   3.5681 -4.615616 4.954460 
1 1 1   -5   15    2 f   72.497   1.5409   52.393   2.2284   49.740   3.0219   55.556   3.2994   70.495   2.1433   74.500   2.2144 -4.005310 3.081751 
1 1 1   -5   15    3 o  196.696   3.7522  389.040   14.760  387.054   20.764  391.069   20.987  196.192   5.2917  197.201   5.3211 -1.008606 7.504407 
1 1 1   -5   15    4 o  176.623   4.0882  319.215   14.039  290.472   22.069  338.752   18.195  169.672   6.5035  183.574   4.9557 -13.90210 8.176454 
1 1 1   -5   15    5 o  108.617   2.1179  117.936   4.5931  122.595   6.7351  113.886   6.2800  110.614   3.0444  106.619   2.9451 3.994835 4.235807 
1 1 1   -5   15    6 o  211.629   5.7460  454.056   24.319  457.663   34.626  450.545   34.162  212.450   8.1493  210.808   8.1027 1.641800 11.49193 
1 1 1   -5   15    7 o   56.753   1.6551   30.473   1.6903   36.359   3.3110   28.398   1.9658   60.239   2.7482   53.266   1.8453 6.972675 3.310252 
1 1 1   -5   15    8 o   86.664   1.7375   75.198   3.0106   76.481   4.3262   73.993   4.1923   87.379   2.4755   85.948   2.4389 1.430840 3.475098 
1 1 1   -5   15    9 o   70.575   1.4924   49.875   2.1063   49.403   2.9498   50.366   3.0086   70.235   2.0999   70.915   2.1212 -0.6801453 2.984849 
1 1 1   -5   15   10 o  142.425   2.7339  204.023   7.7868  202.668   10.931  205.420   11.096  141.949   3.8502  142.902   3.8823 -0.9533234 5.467748 
1 1 1   -5   15   11 o  193.827   3.7162  379.257   14.380  366.558   19.645  393.916   21.107  190.380   5.1595  197.273   5.3497 -6.893692 7.432346 
1 1 1   -5   15   12 f  145.471   2.7984  212.972   8.1277  205.803   11.108  221.233   11.924  142.864   3.8876  148.078   4.0262 -5.214203 5.596769 
1 1 1   -5   15   13 o   63.726   1.4277   40.315   1.8062   37.450   2.3851   44.167   2.7657   61.106   1.9516   66.346   2.0843 -5.240246 2.855370 
1 1 1   -5   15   14 o   47.490   1.2770   22.577   1.2033   22.033   1.5952   23.296   1.8328   46.841   1.7028   48.139   1.9037 -1.298016 2.554091 
1 1 1   -5   15   15 o   35.838   1.2356   12.452   0.8676   10.555   1.1006   15.564   1.4098   32.376   1.6998   39.300   1.7936 -6.923985 2.471099 
1 1 1   -5   15   16 o   16.276   3.1903   0.0000   0.0000  ?   ?    2.8237   1.0015  ?   ?    16.276   3.1903      ?      ? 
1 1 1   -5   15   17 o   33.074   1.8737   11.312   1.1898   11.192   1.4859   11.527   1.9860   33.001   2.2513   33.147   2.9957 -0.1464539 3.747363 
1 1 1   -5   15   18 o   9.3176   2.8141   0.3587   0.9047   0.5527   1.1059  -0.0339   1.5732   9.2127   3.7702   9.4225   4.1789 -0.2097359 5.628284 
1 1 1   -5   15   19 o   12.724   2.9769   1.9434   0.8720   1.8464   1.1384   2.0810   1.3563   12.420   4.0215   13.029   4.3905 -0.6089115 5.953886 
1 1 1   -5   16    1 o  158.402   3.0383  251.117   9.6044  241.449   13.069  262.470   14.162  155.108   4.2129  161.696   4.3791 -6.587799 6.076647 
1 1 1   -5   16    2 o  147.011   2.8225  216.365   8.2850  224.578   12.147  209.220   11.329  149.606   4.0596  144.416   3.9225 5.189865 5.644984 
1 1 1   -5   16    3 o  124.629   2.4120  153.880   5.9591  168.984   9.1943  142.939   7.8252  129.829   3.5409  119.428   3.2761 10.40141 4.824004 
1 1 1   -5   16    4 o  198.604   3.7882  396.401   15.037  405.367   21.747  388.188   20.815  200.741   5.4167  196.467   5.2973 4.274460 7.576479 
1 1 1   -5   16    5 o   59.128   1.3955   34.995   1.6503   34.649   2.3322   35.343   2.3354   58.835   1.9820   59.422   1.9651 -0.5868568 2.791063 
1 1 1   -5   16    6 o  106.465   2.0837  113.540   4.4351  111.497   6.1643  115.733   6.3858  105.475   2.9222  107.456   2.9714 -1.980682 4.167497 
1 1 1   -5   16    7 o  100.890   1.9952  101.222   4.0037  109.342   6.0611   94.937   5.3327  104.445   2.9016   97.335   2.7393 7.110451 3.990365 
1 1 1   -5   16    8 o   53.516   2.0055   28.088   2.1188   35.307   3.2584   22.800   2.7890   59.348   2.7452   47.683   2.9245 11.66458 4.011061 
1 1 1   -5   16    9 o   12.624   2.7480   0.1716   0.9774   3.6143   1.6422  -1.7170   1.2163   18.571   4.4690   6.6774   3.1992 11.89325 5.496034 
1 1 1   -5   16   10 f   13.420   2.5074   1.4748   0.8836  -0.6947   1.2460   3.6690   1.2531   8.0245   3.6303   18.815   3.4596 -10.79022 5.014800 
1 1 1   -5   16   11 o   60.171   1.3995   35.238   1.6557   30.881   2.1173   42.098   2.6564   55.524   1.9066   64.819   2.0491 -9.295315 2.798948 
1 1 1   -5   16   12 o   15.491   2.8310   2.4590   0.8893   1.9042   1.1922   3.1549   1.3353   13.646   4.0665   17.335   3.9396 -3.689856 5.661928 
1 1 1   -5   16   13 o   69.096   1.9061   46.770   2.3604   45.173   2.7571   51.151   4.5673   67.060   2.0557   71.131   3.2105 -4.070198 3.812253 
1 1 1   -5   16   14 o   31.375   1.4559   9.7733   0.8982   9.2025   1.1546   10.648   1.4296   30.246   1.9087   32.504   2.1991 -2.258148 2.911896 
1 1 1   -5   16   15 o   19.848   1.8536   3.8912   0.7249   3.1771   0.9424   4.9260   1.1345   17.675   2.6660   22.021   2.5759 -4.345728 3.707114 
1 1 1   -5   16   16 o   22.142   1.7205   5.1193   0.7356   5.5099   0.9489   4.5312   1.1642   23.295   2.0368   20.989   2.7734 2.305414 3.440976 
1 1 1   -5   16   17 o   13.036   2.2726   1.8731   0.5897   1.9941   0.8278   1.7485   0.8402   13.484   3.1276   12.587   3.2980 0.8969431 4.545173 
1 1 1   -5   16   18 o   9.8500   2.8637   0.4919   0.8917   0.0361   1.1257   1.2594   1.4609   8.2773   3.6113   11.423   4.4455 -3.145294 5.727492 
1 1 1   -5   16   19 o   13.637   2.9777   2.3289   0.9414   2.9236   1.2226   1.4627   1.4754   15.602   3.9199   11.672   4.4833 3.929967 5.955328 
1 1 1   -5   17    1 o  110.071   2.1664  120.770   4.7494  114.366   6.3751  128.758   7.1197  106.817   2.9841  113.325   3.1413 -6.507576 4.332722 
1 1 1   -5   17    2 o   52.662   1.4353   27.031   1.4917   22.713   1.9374   33.318   2.3377   47.633   2.0336   57.691   2.0261 -10.05840 2.870651 
1 1 1   -5   17    3 o   63.089   1.4774   39.734   1.8600   41.491   2.7420   38.237   2.5316   64.376   2.1297   61.802   2.0482 2.573715 2.954726 
1 1 1   -5   17    4 o   68.049   1.5209   46.199   2.0655   48.828   3.0455   43.960   2.8107   69.834   2.1805   66.263   2.1208 3.570755 3.041799 
1 1 1   -5   17    5 o  216.369   4.1346  472.332   17.892  471.318   25.246  473.355   25.361  216.138   5.8402  216.600   5.8542 -0.4619904 8.269194 
1 1 1   -5   17    6 o   64.206   1.4663   41.005   1.8754   44.273   2.8104   38.381   2.5180   66.496   2.1132   61.916   2.0334 4.579868 2.932654 
1 1 1   -5   17    7 o   67.080   1.7249   45.733   2.2786   50.283   3.0719   40.165   3.3977   70.857   2.1676   63.302   2.6837 7.554398 3.449750 
1 1 1   -5   17    8 o  166.482   3.1934  279.112   10.628  284.200   15.301  274.368   14.774  167.936   4.5557  165.027   4.4763 2.908905 6.386838 
1 1 1   -5   17    9 o   46.879   1.4063   21.971   1.3174   21.077   1.8172   22.962   1.9126   45.875   1.9805   47.882   1.9972 -2.006935 2.812692 
1 1 1   -5   17   10 o   34.278   2.4981   11.754   1.6436   11.598   2.0476   12.037   2.7559   33.985   3.0124   34.570   3.9860 -0.5843964 4.996261 
1 1 1   -5   17   11 o   23.434   2.3052   5.7301   1.0271   6.7559   1.4042   4.5499   1.5062   25.936   2.7071   20.932   3.7318 5.004066 4.610302 
1 1 1   -5   17   12 o   72.687   1.5742   50.348   2.2101   43.375   2.7272   63.690   3.7723   65.746   2.0740   79.628   2.3687 -13.88113 3.148392 
1 1 1   -5   17   13 o   7.8897   2.5799  -2.1027   1.0392  -0.0056   1.5122  -3.9792   1.4305   9.9665   4.2634   5.8130   2.9065 4.153471 5.159856 
1 1 1   -5   17   14 o   48.580   1.3184   23.780   1.2770   23.717   1.7377   23.854   1.8828   48.524   1.7906   48.635   1.9356 -0.1111183 2.636832 
1 1 1   -5   17   15 o   29.358   1.4768   8.8537   0.8522   9.5714   1.1365   7.9319   1.2881   30.778   1.8463   27.938   2.3053 2.840029 2.953508 
1 1 1   -5   17   16 o   17.729   2.2729   3.4847   0.7559   3.9226   0.9759   2.8280   1.1952   19.503   2.5020   15.956   3.7953 3.546399 4.545808 
1 1 1   -5   17   17 o   4.9336   2.4149  -1.4742   0.8006  -1.4742   0.8006  ?   ?    4.9336   2.4149  ?   ?       ?      ? 
1 1 1   -5   18    1 o  143.709   2.7785  207.259   7.9821  211.477   11.509  203.350   11.080  145.111   3.9657  142.307   3.8928 2.804459 5.557088 
1 1 1   -5   18    2 o  142.177   2.7514  201.133   7.7693  218.080   11.862  188.401   10.282  147.354   4.0250  136.999   3.7524 10.35425 5.502843 
1 1 1   -5   18    3 o  121.568   2.3715  148.031   5.7593  152.476   8.3900  144.069   7.9202  123.286   3.4027  119.850   3.3042 3.436104 4.742968 
1 1 1   -5   18    4 f  192.512   3.6850  373.081   14.177  382.701   20.552  364.347   19.582  194.860   5.2735  190.165   5.1486 4.695084 7.370083 
1 1 1   -5   18    5 o   52.582   1.4622   27.646   1.5363   26.795   2.1186   28.589   2.2311   51.731   2.0477   53.434   2.0878 -1.702930 2.924344 
1 1 1   -5   18    6 o   79.987   1.6778   64.065   2.6827   62.997   3.7259   65.215   3.8658   79.296   2.3494   80.677   2.3958 -1.380951 3.355541 
1 1 1   -5   18    7 o  109.107   2.6108  119.459   5.3798  119.062   6.5958  120.249   9.2987  108.928   3.0276  109.287   4.2543 -0.3590164 5.221598 
1 1 1   -5   18    8 o   67.860   1.5227   46.108   2.0661   47.208   2.9628   45.067   2.8826   68.647   2.1580   67.073   2.1489 1.573990 3.045438 
1 1 1   -5   18    9 o   32.609   1.6823   10.662   1.0891   12.444   1.5711   9.0133   1.5110   35.238   2.2293   29.980   2.5201 5.257776 3.364602 
1 1 1   -5   18   10 o   34.110   2.4764   0.0000   0.0000  ?   ?    11.672   1.6894  ?   ?    34.110   2.4764      ?      ? 
1 1 1   -5   18   11 o   62.986   1.4457   39.793   1.8208   40.550   2.5690   39.030   2.5812   63.589   2.0200   62.382   2.0689 1.207020 2.891449 
1 1 1   -5   18   13 o   13.986   3.2954   1.3118   1.3423  -1.4491   1.9891   3.6205   1.8189   9.6270   4.4370   18.345   4.8735 -8.718436 6.590752 
1 1 1   -5   18   14 o   29.132   1.9371   8.3937   1.0812   9.4905   1.8570   7.8311   1.3299   30.470   3.0472   27.794   2.3924 2.675663 3.874152 
1 1 1   -5   18   15 o   37.675   1.3004   14.413   0.9741   16.234   1.3805   12.607   1.3748   40.080   1.7221   35.269   1.9489 4.810776 2.600796 
1 1 1   -5   18   16 o   21.650   1.7812   4.8000   0.7673   4.2749   1.0285   5.4593   1.1524   20.324   2.5302   22.975   2.5079 -2.650518 3.562499 
1 1 1   -5   18   17 o   8.4990   2.4795   0.3572   0.6957   0.7302   0.9833  -0.0165   0.9843   9.3091   3.6422   7.6890   3.3655 1.620140 4.959089 
1 1 1   -5   18   18 o   9.9571   2.9914   0.5762   1.0414   0.8064   1.3950   0.2864   1.5652   10.214   4.2160   9.7005   4.2449 0.5132732 5.982812 
1 1 1   -5   19    1 o   70.384   2.2626   49.768   3.1810   47.623   4.5426   51.831   4.4559   68.887   3.2971   71.881   3.0995 -2.994095 4.525254 
1 1 1   -5   19    2 o  224.068   8.7142  514.290   39.051  514.290   39.051  ?   ?   224.068   8.7142  ?   ?       ?      ? 
1 1 1   -5   19    3 o  144.206   4.0011  187.355   10.556  269.554   20.633  158.217   12.285  163.118   6.3247  125.293   4.9024 37.82485 8.002229 
1 1 1   -5   19    4 o   83.399   2.4443   69.824   4.0728   70.181   5.9041   69.500   5.6256   83.595   3.5314   83.204   3.3806 0.3915939 4.888695 
1 1 1   -5   19    5 o   91.464   2.6095   82.891   4.7308   75.689   6.2043   92.894   7.3121   86.799   3.5740   96.130   3.8032 -9.331001 5.218984 
1 1 1   -5   19    6 o   30.449   2.2767   9.1582   1.3706   10.298   2.1441   8.3704   1.7824   32.021   3.3480   28.878   3.0860 3.142860 4.553323 
1 1 1   -5   19    7 o   55.765   1.9561   31.208   2.1800   30.480   3.1192   31.903   3.0480   55.125   2.8292   56.405   2.7019 -1.280029 3.912109 
1 1 1   -5   19    8 o   14.851   3.5889   1.9916   1.2722   2.4610   1.9690   1.6552   1.6670   15.979   5.2901   13.723   4.8513 2.256036 7.177731 
1 1 1   -5   19   10 o   28.599   1.9559   8.2245   1.1034   10.111   1.6022   6.5220   1.5219   31.733   2.5244   25.465   2.9882 6.268143 3.911812 
1 1 1   -5   19   11 o   83.199   1.7360   69.417   2.8818   66.963   3.9167   72.314   4.2552   81.610   2.3996   84.787   2.5093 -3.176804 3.472024 
1 1 1   -5   19   12 o   32.777   1.7153   10.933   1.1063   11.437   1.4604   10.255   1.6945   33.700   2.1668   31.854   2.6597 1.845304 3.430642 
1 1 1   -5   19   13 o   11.778   3.2005   1.0986   1.0337   1.6012   1.1598  -0.8432   2.2796   12.544   4.0587   11.012   4.9498 1.532371 6.401013 
1 1 1   -5   19   14 o   30.831   1.8559   9.6574   1.1416   10.444   1.6861   8.9922   1.5511   31.981   2.6362   29.681   2.6130 2.300068 3.711740 
1 1 1   -5   19   15 o   20.554   2.0043   4.3957   0.8184   4.5185   1.1060   4.2470   1.2167   20.920   2.6433   20.187   3.0136 0.7331810 4.008539 
1 1 1   -5   19   16 o   13.455   2.6774   2.0664   0.7641   2.4561   1.0450   1.6189   1.1200   14.771   3.5715   12.139   3.9897 2.631921 5.354775 
1 1 1   -5   19   17 o   9.4000   2.5205   0.7009   0.7158   1.3641   0.9449  -0.1925   1.0966   11.042   3.6646   7.7581   3.4615 3.283656 5.040961 
1 1 1   -5   19   18 o   8.4708   2.4062   0.4681   0.6378   0.0821   0.8817   0.8915   0.9236   7.4364   3.2197   9.5052   3.5766 -2.068782 4.812313 
1 1 1   -5   20    1 o  133.679   3.7167  180.492   9.9308  177.866   13.764  183.344   14.343  132.684   5.1867  134.674   5.3249 -1.990280 7.433494 
1 1 1   -5   20    2 o   55.658   1.9028   30.161   1.9332   33.265   3.6359   28.938   2.2826   57.567   3.1580   53.748   2.1234 3.818584 3.805504 
1 1 1   -5   20    3 o   58.166   1.6312   33.737   1.8917   31.897   2.5554   35.967   2.8139   56.422   2.2645   59.909   2.3484 -3.487225 3.262408 
1 1 1   -5   20    4 o   23.074   2.7909   5.5267   1.2307   4.0147   1.7255   7.0926   1.7560   19.574   4.4991   26.575   3.3038 -7.001072 5.581881 
1 1 1   -5   20    5 o   27.449   2.1819   7.6669   1.1811   6.4948   1.7212   8.7098   1.6236   25.429   3.3843   29.469   2.7548 -4.040419 4.363786 
1 1 1   -5   20    6 o  104.281   2.0905  108.962   4.3548  106.081   5.9869  112.199   6.3460  102.824   2.9112  105.737   3.0008 -2.912758 4.180921 
1 1 1   -5   20    7 o   90.372   2.2763   78.765   3.7365   74.555   4.3851   89.923   7.1388   86.219   2.5430   94.524   3.7762 -8.304855 4.552611 
1 1 1   -5   20    8 f   40.188   1.5565   16.180   1.2506   15.838   1.7403   16.545   1.7984   39.749   2.1891   40.626   2.2133 -0.8770599 3.113005 
1 1 1   -5   20    9 o   48.261   1.5056   22.722   1.4324   19.573   1.8467   27.478   2.2694   44.181   2.0899   52.341   2.1679 -8.160633 3.011212 
1 1 1   -5   20   10 o   45.454   1.4732   20.660   1.3364   19.600   1.8183   21.905   1.9708   44.193   2.0572   46.715   2.1093 -2.522198 2.946440 
1 1 1   -5   20   11 o  107.272   2.1395  115.027   4.5430  106.757   5.9355  126.725   7.0591  102.736   2.8887  111.809   3.1568 -9.073212 4.279000 
1 1 1   -5   20   12 o   56.307   1.4522   31.967   1.6259   32.072   2.1876   31.837   2.4304   56.435   1.9381   56.179   2.1630 0.2552872 2.904334 
1 1 1   -5   20   13 o   49.320   1.3852   24.515   1.3588   24.234   1.8236   24.865   2.0374   49.025   1.8599   49.615   2.0532 -0.5901566 2.770377 
1 1 1   -5   20   14 o   41.175   1.6397   17.247   1.3471   17.774   1.9863   16.798   1.8330   41.736   2.3796   40.614   2.2566 1.121346 3.279461 
1 1 1   -5   20   15 o   15.700   3.4749   2.8540   1.1596   3.0044   1.3618   2.4576   2.2113   16.278   4.1656   15.123   5.5631 1.155379 6.949852 
1 1 1   -5   20   16 o   11.399   2.8372   1.4262   0.8034   1.5175   1.0754   1.3108   1.2086   11.617   3.9095   11.181   4.1128 0.4364386 5.674467 
1 1 1   -5   20   17 o   8.1272   2.3958   0.0395   0.7308   0.9802   0.9737  -1.1737   1.1058   9.8284   3.6773   6.4261   3.0719 3.402268 4.791605 
1 1 1   -5   21    1 o  128.322   2.5398  163.660   6.4611  152.586   8.4875  178.923   9.9636  123.243   3.4434  133.402   3.7345 -10.15913 5.079680 
1 1 1   -5   21    2 o   69.985   1.7046   49.080   2.3851   48.753   3.3265   49.427   3.4216   69.747   2.3847   70.224   2.4362 -0.4769516 3.409102 
1 1 1   -5   21    3 o   37.480   2.9892   14.045   2.2148   13.523   2.8957   14.782   3.4379   36.662   3.9492   38.298   4.4884 -1.635666 5.978434 
1 1 1   -5   21    4 o   61.724   1.9350   36.197   2.1554   42.919   4.1960   33.787   2.5121   65.377   3.2091   58.072   2.1630 7.304653 3.869981 
1 1 1   -5   21    5 o   31.915   2.0186   10.219   1.2877   10.331   1.8585   10.115   1.7859   32.082   2.8964   31.749   2.8125 0.3332214 4.037249 
1 1 1   -5   21    6 o   61.232   1.6132   36.907   1.9543   33.156   2.5456   42.290   3.0499   57.516   2.2129   64.948   2.3480 -7.431503 3.226457 
1 1 1   -5   21    7 o   16.162   3.3968   2.6888   1.2101   3.3799   1.6390   1.8606   1.7942   17.939   4.5576   14.384   5.0381 3.555217 6.793660 
1 1 1   -5   21    8 o   44.706   1.5516   20.110   1.3829   21.481   1.9301   18.664   1.9824   46.284   2.0851   43.129   2.2982 3.154285 3.103151 
1 1 1   -5   21    9 o   67.289   1.5858   45.321   2.1230   44.123   2.8439   46.829   3.1908   66.299   2.1447   68.278   2.3366 -1.978828 3.171671 
1 1 1   -5   21   10 o   55.947   1.4693   31.231   1.6271   29.880   2.1334   33.109   2.5159   54.529   1.9562   57.364   2.1929 -2.835136 2.938632 
1 1 1   -5   21   11 o   38.835   1.5348   14.515   1.1612   12.295   1.4548   18.411   1.9276   34.940   2.0819   42.730   2.2556 -7.789532 3.069529 
1 1 1   -5   21   12 o   28.822   2.5682   7.6573   1.2409   6.9767   1.3882   10.363   2.7679   26.189   2.6503   31.455   4.3998 -5.266014 5.136358 
1 1 1   -5   21   13 o   25.180   1.9503   6.4484   0.9675   6.2196   1.2547   6.7840   1.5195   24.679   2.5421   25.680   2.9585 -1.001207 3.900657 
1 1 1   -5   21   14 o   11.171   3.1428   0.8111   1.0532   0.3757   1.3894   1.3993   1.6148   9.9256   4.1588   12.416   4.7132 -2.490862 6.285689 
1 1 1   -5   21   15 o   10.783   3.0232   0.7370   1.0234   1.6249   1.4500  -0.1443   1.4447   12.466   4.5127   9.1002   4.0243 3.365607 6.046451 
1 1 1   -5   21   16 o   15.940   3.4740   3.2835   1.2208   3.5864   1.5091   2.7101   2.0763   17.165   4.3807   14.715   5.3929 2.449391 6.947958 
1 1 1   -5   21   17 o   7.9622   2.4746  -0.0006   0.7564  -0.0434   1.0234   0.0509   1.1230   7.7199   3.4039   8.2044   3.5929 -0.4844489 4.949275 
1 1 1   -5   22    1 o   30.092   2.5317   9.1065   1.5211   9.8321   2.1766   8.4138   2.1267   31.268   3.4806   28.916   3.6774 2.352430 5.063331 
1 1 1   -5   22    2 o   61.058   1.7128   37.302   2.0884   40.352   3.0255   34.526   2.8862   63.440   2.3845   58.677   2.4594 4.762859 3.425583 
1 1 1   -5   22    3 o   66.814   2.0865   45.768   2.7000   40.568   4.2517   49.282   3.4953   63.528   3.3463   70.100   2.4931 -6.572216 4.172929 
1 1 1   -5   22    4 o  108.789   2.2075  118.410   4.7873  113.297   6.4625  124.628   7.1266  106.210   3.0423  111.368   3.1996 -5.158684 4.415092 
1 1 1   -5   22    5 o   52.039   2.2371   25.104   1.9344   23.584   2.1647   31.130   4.3105   48.501   2.2316   55.577   3.8779 -7.076622 4.474174 
1 1 1   -5   22    6 o   18.959   4.5049   3.1941   1.9212   2.5516   2.3344   4.5426   3.3822   16.613   5.7537   21.305   6.9333 -4.692511 9.009736 
1 1 1   -5   22    7 o   49.051   2.0459   23.313   1.9282   27.342   3.3110   21.245   2.3720   52.112   3.1768   45.989   2.5788 6.123257 4.091754 
1 1 1   -5   22    8 o   43.280   1.6304   18.482   1.3866   17.142   1.7764   20.571   2.2184   41.321   2.1495   45.238   2.4519 -3.917221 3.260725 
1 1 1   -5   22    9 o   50.502   1.5406   24.880   1.5181   22.375   1.9108   29.170   2.4999   47.179   2.0251   53.824   2.3223 -6.645824 3.081225 
1 1 1   -5   22   10 o   22.084   2.4968   4.7238   1.0414   3.4193   1.3080   6.9830   1.7213   17.967   3.7613   26.202   3.2846 -8.235746 4.993618 
1 1 1   -5   22   11 o   34.110   1.6640   11.721   1.1148   11.426   1.4384   12.165   1.7643   33.615   2.1395   34.605   2.5491 -0.9897118 3.327967 
1 1 1   -5   22   12 f   27.663   2.2435   7.7332   1.1958   11.044   1.8214   5.2252   1.5852   32.869   2.7707   22.457   3.5295 10.41180 4.487085 
1 1 1   -5   22   13 o   28.991   1.7468   8.4243   0.9999   7.5132   1.2940   9.7747   1.5754   27.109   2.3867   30.873   2.5514 -3.763924 3.493693 
1 1 1   -5   22   14 o   19.723   2.8836   4.4080   1.0962   4.7221   1.4838   4.0307   1.6265   20.689   3.7214   18.756   4.4060 1.932747 5.767251 
1 1 1   -5   22   15 o   25.726   2.2948   7.2616   1.1788   7.7948   1.6858   6.7515   1.6490   26.712   3.1556   24.740   3.3327 1.972389 4.589617 
1 1 1   -5   22   16 o   8.4872   2.6311  -0.0493   0.8564  -0.5379   1.1217   0.6334   1.3261   7.2533   3.3386   9.7212   4.0675 -2.467956 5.262191 
1 1 1   -5   23    1 o  106.768   2.1879  114.077   4.6537  108.519   6.2562  120.963   6.9631  103.887   3.0111  109.648   3.1752 -5.761093 4.375890 
1 1 1   -5   23    2 o   86.891   1.9029   75.817   3.3065   75.131   4.6324   76.529   4.7212   86.492   2.6779   87.290   2.7043 -0.7974091 3.805868 
1 1 1   -5   23    3 o  128.373   2.5495  165.490   6.5283  158.183   8.8506  174.210   9.6684  125.297   3.5319  131.449   3.6776 -6.152863 5.098906 
1 1 1   -5   23    4 o   12.500   3.5366   0.7647   1.3383   0.5002   1.8168   1.0786   1.9789   11.798   4.8309   13.202   5.1666 -1.404173 7.073292 
1 1 1   -5   23    5 o   40.281   1.8436   16.050   1.4693   14.698   1.9151   17.983   2.2909   38.258   2.5028   42.303   2.7077 -4.044563 3.687279 
1 1 1   -5   23    6 o   48.904   1.6900   23.900   1.6488   22.046   2.2425   26.082   2.4326   46.850   2.3933   50.959   2.3869 -4.109085 3.380085 
1 1 1   -5   23    7 o   9.2707   3.1315  -3.4107   1.5129  -1.2133   2.5510  -4.6029   1.8790   11.561   5.2141   6.9810   3.4697 4.579531 6.262984 
1 1 1   -5   23    8 o   68.949   2.4250   45.817   3.1768   40.939   3.8463   56.287   5.6349   63.592   3.0243   74.306   3.7917 -10.71447 4.850059 
1 1 1   -5   23    9 o   25.699   2.4534   6.3864   1.2258   8.3456   2.0473   5.2914   1.5305   28.598   3.5793   22.799   3.3564 5.798920 4.906864 
1 1 1   -5   23   10 o   37.350   1.6493   13.688   1.2029   12.226   1.5154   16.178   1.9775   34.769   2.1793   39.931   2.4762 -5.161877 3.298625 
1 1 1   -5   23   11 o   41.843   1.4970   17.281   1.2307   15.555   1.5722   20.011   1.9777   39.236   2.0035   44.449   2.2247 -5.212967 2.993900 
1 1 1   -5   23   12 o   39.009   1.5260   15.045   1.1687   13.362   1.4892   17.744   1.8856   36.278   2.0525   41.741   2.2587 -5.462597 3.051948 
1 1 1   -5   23   13 o   30.075   2.0024   9.3716   1.1984   10.790   1.7737   8.1803   1.6254   32.187   2.7553   27.963   2.9064 4.224472 4.004883 
1 1 1   -5   23   14 o   10.230   3.1051   0.2598   1.1513   0.6207   1.5593  -0.1727   1.7070   10.650   4.4304   9.8107   4.3518 0.8394814 6.210229 
1 1 1   -5   23   15 o   16.670   5.4514   0.0000   0.0000  ?   ?    3.7411   2.0909  ?   ?    16.670   5.4514      ?      ? 
1 1 1   -5   23   16 o   10.215   3.2132   0.0538   1.3529  -0.8587   1.9649   0.8763   1.8656   9.2744   4.3260   11.155   4.7523 -1.880246 6.426411 
1 1 1   -5   24    1 o   30.872   2.5272   9.6257   1.5599   9.6035   2.1770   9.6491   2.2362   30.839   3.5296   30.905   3.6179 -0.6553650E-01 5.054370 
1 1 1   -5   24    2 o   74.976   1.7970   56.453   2.6892   55.896   3.6788   57.093   3.9408   74.590   2.4661   75.363   2.6146 -0.7729874 3.594099 
1 1 1   -5   24    3 o   10.144   3.2476  -1.0867   1.4128  -0.8531   1.8641  -1.4019   2.1656   9.9799   4.4813   10.309   4.7018 -0.3286314 6.495272 
1 1 1   -5   24    4 o   53.746   1.6902   28.602   1.8017   25.816   2.3687   32.427   2.7754   50.692   2.3364   56.801   2.4431 -6.108429 3.380457 
1 1 1   -5   24    5 o   14.483   3.5283   1.7374   1.3114   0.5579   1.8054   3.0550   1.9082   11.812   4.8227   17.153   5.1515 -5.340096 7.056645 
1 1 1   -5   24    6 o   22.557   2.9655   5.2378   1.3069   4.6351   1.7632   5.9726   1.9468   20.913   4.3588   24.201   4.0222 -3.287508 5.930991 
1 1 1   -5   24    7 o   14.185   3.7500   0.8857   1.5063   3.2986   2.4644  -0.5534   1.9032   17.969   5.9183   10.401   4.6069 7.567103 7.499950 
1 1 1   -5   24    8 o   13.442   3.4716   1.5681   1.2015   1.5968   1.5548   1.5256   1.8932   13.207   4.6836   13.676   5.1256 -0.4695721 6.943195 
1 1 1   -5   24    9 o   35.616   1.7504   12.803   1.2316   12.440   1.6102   13.316   1.9119   35.046   2.2973   36.187   2.6417 -1.140198 3.500873 
1 1 1   -5   24   10 o   7.0196   2.3739  -1.8024   0.9375  -2.1909   1.2703  -1.3376   1.3895   6.3844   3.1083   7.6548   3.5889 -1.270442 4.747772 
1 1 1   -5   24   11 o   48.310   2.1102   24.501   1.9945   26.965   2.6556   21.314   3.0208   51.328   2.5869   45.292   3.3348 6.036213 4.220496 
1 1 1   -5   24   12 o   7.9706   2.7436  -3.0082   1.3899  -2.8537   1.8619  -3.2027   2.0887   7.7618   3.7744   8.1795   3.9829 -0.4176631 5.487189 
1 1 1   -5   24   13 o   33.679   2.6882   0.0000   0.0000  ?   ?    11.906   1.8108  ?   ?    33.679   2.6882      ?      ? 
1 1 1   -5   24   14 o   7.5519   2.5662  -2.0832   1.1494  -3.2213   1.6308  -0.9598   1.6202   6.6588   3.2952   8.4449   3.9348 -1.786132 5.132378 
1 1 1   -5   24   15 o   8.2633   2.7261  -0.9438   1.1191  -0.3212   1.5729  -1.5822   1.5926   8.8923   4.0427   7.6344   3.6584 1.257902 5.452241 
1 1 1   -5   25    1 o   16.619   3.7918   2.8183   1.4566   3.3718   1.9302   2.0861   2.2198   17.843   5.1328   15.395   5.5826 2.447616 7.583559 
1 1 1   -5   25    2 o   15.519   4.1416   1.9818   1.7674   3.0163   1.9607  -2.5009   4.0815   17.038   5.2433   14.001   6.4125 3.036446 8.283276 
1 1 1   -5   25    3 o   60.871   1.7576   36.482   2.1106   32.305   2.7241   42.755   3.3384   56.628   2.4052   65.114   2.5635 -8.485439 3.515181 
1 1 1   -5   25    4 o   8.8823   2.9018  -1.5915   1.2238  -2.4526   1.6580  -0.5610   1.8138   7.6358   3.6768   10.129   4.4903 -2.493074 5.803596 
1 1 1   -5   25    5 o   8.9262   2.9069  -1.4519   1.2152  -2.2580   1.6670  -0.5378   1.7752   7.8261   3.7485   10.026   4.4439 -2.200300 5.813729 
1 1 1   -5   25    6 o   30.999   2.6871   9.7197   1.6659   9.7197   1.6659  ?   ?    30.999   2.6871  ?   ?       ?      ? 
1 1 1   -5   25    7 o   33.657   2.4558   11.633   1.6292   9.2368   2.2602   14.225   2.3505   29.968   3.7710   37.347   3.1469 -7.379238 4.911549 
1 1 1   -5   25    8 f   47.144   2.2203   22.738   2.0923   23.651   3.0177   21.893   2.9035   48.054   3.1399   46.234   3.1400 1.820099 4.440557 
1 1 1   -5   25    9 o   32.999   2.6205   11.106   1.7124   9.2399   2.2762   13.538   2.5990   29.823   3.8163   36.176   3.5922 -6.353249 5.240985 
1 1 1   -5   25   10 o   45.008   1.9946   20.540   1.7955   20.540   1.7955  ?   ?    45.008   1.9946  ?   ?       ?      ? 
1 1 1   -5   25   11 o   25.488   2.2972   6.6862   1.1295   6.2708   1.4046   7.4466   1.9003   24.538   2.8621   26.438   3.5940 -1.899742 4.594348 
1 1 1   -5   25   12 o   11.873   3.1245   1.3045   1.0775   2.1034   1.3334  -0.1989   1.8291   13.642   4.3457   10.105   4.4907 3.537127 6.249090 
1 1 1   -5   25   13 o   10.176   3.3390  -0.7748   1.4548  -1.1719   1.7248   0.2040   2.7079   8.4796   3.9797   11.873   5.3627 -3.393799 6.678028 
1 1 1   -5   25   14 o   12.369   3.3572   1.7063   1.1889   2.3446   1.7004   1.0956   1.6631   13.600   4.8904   11.137   4.6007 2.462687 6.714344 
1 1 1   -5   25   15 o   9.1688   2.8786  -0.1637   1.1206  -1.4813   1.6518   0.9596   1.5252   7.7915   3.7318   10.546   4.3841 -2.754529 5.757281 
1 1 1   -5   26    1 f   28.290   2.4845   8.6560   1.2784   9.5686   1.5704   6.8634   2.2011   30.768   2.5520   25.812   4.2635 4.955198 4.968958 
1 1 1   -5   26    2 o   31.380   2.9402   9.9855   1.8453   9.9855   1.8453  ?   ?    31.380   2.9402  ?   ?       ?      ? 
1 1 1   -5   26    3 o   14.694   3.6683   1.6695   1.3753   0.6330   1.7663   3.2658   2.1920   11.745   4.7785   17.643   5.5670 -5.898372 7.336606 
1 1 1   -5   26    4 o   28.834   3.2594   8.4723   1.8796   8.4723   1.8796  ?   ?    28.834   3.2594  ?   ?       ?      ? 
1 1 1   -5   26    5 o   53.354   1.6657   28.186   1.7401   26.001   2.2105   31.747   2.8215   50.738   2.1783   55.971   2.5205 -5.232880 3.331401 
1 1 1   -5   26    6 o   28.710   2.1951   8.2947   1.2491   7.3629   1.6390   9.5860   1.9294   26.830   3.0544   30.591   3.1535 -3.761145 4.390162 
1 1 1   -5   26    7 f   11.460   3.4777  -0.0392   1.4289   0.6508   2.1757  -0.5626   1.8950   12.660   5.2478   10.260   4.5648 2.399713 6.955357 
1 1 1   -5   26    8 o   21.689   2.7956   4.7380   1.1616   3.7472   1.4620   6.4348   1.9132   18.567   4.0492   24.811   3.8555 -6.244411 5.591169 
1 1 1   -5   26    9 o   12.209   3.2822   1.2059   1.0968   0.9313   1.4374   1.5886   1.6968   11.266   4.4044   13.151   4.8676 -1.885412 6.564490 
1 1 1   -5   26   10 o   14.055   3.1290   2.2412   1.0650   3.0673   1.3415   0.8330   1.7515   16.514   4.0801   11.596   4.7449 4.917405 6.257940 
1 1 1   -5   26   11 o   21.805   2.9700   5.1610   1.2049   4.7883   1.4704   5.9226   2.1020   21.123   3.4806   22.487   4.8133 -1.364491 5.939920 
1 1 1   -5   26   12 o   9.8404   2.9682   0.3816   1.0484   0.9530   1.2626  -0.8873   1.8816   10.453   4.1172   9.2277   4.2767 1.225407 5.936408 
1 1 1   -5   26   13 o   10.660   3.0727   0.8653   1.0954   1.5854   1.3765  -0.3782   1.8089   11.877   4.3865   9.4423   4.3041 2.434462 6.145426 
1 1 1   -5   26   14 o   12.675   3.3733   1.7783   1.2093   2.6287   1.7025   0.9126   1.7179   14.349   4.9190   11.000   4.6174 3.348999 6.746669 
1 1 1   -5   27    1 o   50.071   1.7981   24.764   1.7701   21.813   2.2632   29.413   2.8407   46.367   2.4405   53.776   2.6412 -7.409176 3.596129 
1 1 1   -5   27    2 o   36.054   3.8441   13.979   2.2936   13.872   2.6377   14.309   4.6447   36.667   3.5968   35.442   6.7949 1.225166 7.688179 
1 1 1   -5   27    3 o   60.125   2.7250   34.901   3.0563   30.836   3.6297   44.807   5.6659   54.798   3.3119   65.452   4.3282 -10.65405 5.449984 
1 1 1   -5   27    4 o   12.210   3.0354   0.5539   1.2285   2.8730   1.5796  -2.9961   1.9544   16.299   4.6288   8.1214   3.9280 8.177359 6.070772 
1 1 1   -5   27    5 o   26.673   2.4114   7.0323   1.2606   5.8745   1.6024   8.9124   2.0419   23.916   3.3501   29.429   3.4692 -5.513515 4.822714 
1 1 1   -5   27    6 o   16.424   3.4477   2.8769   1.1804   2.6784   1.4774   3.2273   1.9628   15.691   4.4831   17.157   5.2392 -1.466247 6.895442 
1 1 1   -5   27    7 o   31.213   2.1738   9.5733   1.3185   8.1155   1.6434   12.207   2.2087   28.084   2.9258   34.342   3.2158 -6.258389 4.347594 
1 1 1   -5   27    8 o   27.869   2.2167   7.9054   1.2096   7.3426   1.5386   8.8162   1.9572   26.673   2.8842   29.064   3.3671 -2.391071 4.433476 
1 1 1   -5   27    9 o   23.511   2.5185   5.7672   1.1671   5.1153   1.5023   6.7594   1.8534   21.933   3.4249   25.090   3.6935 -3.157673 5.037046 
1 1 1   -5   27   10 o   10.530   3.1356   0.1854   1.0942  -0.4723   1.3519   1.4347   1.8633   8.3728   3.7850   12.688   5.0003 -4.315272 6.271268 
1 1 1   -5   27   11 o   9.3479   3.0225  -0.6717   1.2611  -1.1502   1.6806  -0.0550   1.9078   8.4436   3.9565   10.252   4.5702 -1.808599 6.044924 
1 1 1   -5   27   12 o   19.266   3.1311   4.6084   1.1486   4.7830   1.4321   4.2936   1.9229   20.376   3.6460   18.157   5.0912 2.219309 6.262130 
1 1 1   -5   27   13 o   27.434   2.2126   8.1246   1.1799   7.5781   1.4842   9.0631   1.9449   26.459   2.8047   28.410   3.4229 -1.951485 4.425203 
1 1 1   -5   28    1 o   30.648   2.3163   9.5320   1.3994   8.7131   1.8045   10.768   2.2166   29.079   3.1027   32.217   3.4401 -3.138371 4.632628 
1 1 1   -5   28    2 o   35.383   2.5810   12.931   1.8122   13.872   2.7748   12.231   2.3931   36.435   3.8078   34.332   3.4853 2.103134 5.162075 
1 1 1   -5   28    3 o   24.751   2.8002   6.3522   1.3697   5.9493   1.7830   6.9323   2.1393   23.870   3.7348   25.632   4.1731 -1.762426 5.600345 
1 1 1   -5   28    4 f   20.659   3.2204   4.7818   1.2949   5.2992   1.6620   3.9824   2.0657   22.519   3.6902   18.798   5.2788 3.721273 6.440717 
1 1 1   -5   28    5 o   16.167   4.4636   2.2417   1.8949   2.1636   2.1946   2.4706   3.7566   15.001   5.5389   17.334   7.0011 -2.333131 8.927230 
1 1 1   -5   28    6 o   15.891   4.4259   1.6454   1.8683   0.8086   2.1738   4.0103   3.6545   12.645   5.2439   19.137   7.1314 -6.492151 8.851831 
1 1 1   -5   28    7 o   7.6417   2.6328  -2.8040   1.2519  -3.0022   1.6258  -2.5154   1.9621   6.9506   3.4135   8.3328   4.0094 -1.382147 5.265608 
1 1 1   -5   28    8 o   9.8865   3.0978  -0.1892   1.1720  -0.2596   1.4694  -0.0661   1.9431   9.1057   4.0385   10.667   4.6984 -1.561591 6.195545 
1 1 1   -5   28    9 o   13.210   3.4607   1.7916   1.1664   1.6590   1.4298   2.0552   2.0164   12.509   4.4859   13.912   5.2709 -1.402566 6.921343 
1 1 1   -5   28   10 o   12.046   3.3662   1.4162   1.1666   1.4120   1.4465   1.4238   1.9735   11.706   4.4558   12.385   5.0470 -0.6790524 6.732480 
1 1 1   -5   28   11 o   14.109   3.4727   2.4163   1.1715   2.2231   1.4697   2.7531   1.9403   13.530   4.5704   14.689   5.2297 -1.159127 6.945391 
1 1 1   -5   28   12 o   17.524   3.2836   3.8059   1.1425   3.4273   1.4457   4.4358   1.8648   16.629   4.3117   18.419   4.9536 -1.789480 6.567267 
1 1 1   -5   29    1 o   45.861   1.8732   21.104   1.6842   19.090   2.1416   24.367   2.7265   43.145   2.4818   48.577   2.8063 -5.432343 3.746306 
1 1 1   -5   29    2 o   63.675   1.7743   40.257   2.2081   35.763   2.7862   47.846   3.6206   59.143   2.3554   68.208   2.6541 -9.064240 3.548574 
1 1 1   -5   29    3 o   25.917   2.7175   6.9713   1.3739   6.4481   1.7353   7.8504   2.2494   24.770   3.5028   27.064   4.1556 -2.294846 5.434936 
1 1 1   -5   29    4 o   20.165   3.2538   4.8138   1.3153   5.9376   1.7049   3.1614   2.0673   23.673   3.6009   16.657   5.4206 7.015627 6.507651 
1 1 1   -5   29    5 o   15.799   3.5221   2.4971   1.2589   1.4161   1.5770   4.3959   2.0901   12.358   4.6675   19.239   5.2760 -6.880914 7.044251 
1 1 1   -5   29    6 o   20.497   3.2773   4.5991   1.2983   3.5164   1.6527   6.3442   2.0983   17.430   4.6525   23.563   4.6171 -6.132805 6.554680 
1 1 1   -5   29    7 o   16.454   3.6650   3.0070   1.3463   2.1209   1.7185   4.4150   2.1662   13.915   4.9250   18.993   5.4290 -5.078580 7.330039 
1 1 1   -5   29    8 o   67.204   4.1486   0.0000   0.0000  ?   ?    50.160   5.5761  ?   ?    67.204   4.1486      ?      ? 
1 1 1   -5   29    9 o   40.068   3.0593   18.968   2.2481   19.442   2.7367   17.985   3.9423   42.119   3.2488   38.017   5.1849 4.102089 6.118608 
1 1 1   -5   29   10 o   13.339   3.2463   2.0451   1.2845   3.5907   1.6030  -0.7280   2.1472   16.846   4.6208   9.8308   4.5609 7.015515 6.492572 
1 1 1   -5   29   11 o   11.964   3.2216   1.4184   1.2103   2.5700   1.5342  -0.4798   1.9696   14.257   4.6696   9.6700   4.4396 4.587187 6.443196 
1 1 1   -5   30    1 o   10.029   3.1961  -0.5333   1.3614   0.1160   1.7282  -1.5956   2.2103   10.361   4.4971   9.6972   4.5428 0.6639318 6.392261 
1 1 1   -5   30    2 f   18.089   3.8134   3.7702   1.4559   3.1867   1.8535   4.7103   2.3527   16.510   5.1014   19.668   5.6696 -3.157799 7.626793 
1 1 1   -5   30    3 o   30.851   2.3516   10.119   1.4131   10.183   1.8122   10.021   2.2572   31.186   2.9054   30.516   3.6984 0.6699314 4.703155 
1 1 1   -5   30    4 o   13.298   3.2349   1.3175   1.3652   3.6504   1.7494  -2.3157   2.1832   17.593   4.8279   9.0034   4.3069 8.589374 6.469790 
1 1 1   -5   30    5 o   29.638   2.3668   9.0278   1.3516   7.9433   1.6647   11.126   2.3154   27.328   3.0457   31.948   3.6237 -4.619745 4.733624 
1 1 1   -5   30    6 o   14.623   3.5945   2.4608   1.3283   3.0580   1.6857   1.4824   2.1576   16.076   4.8446   13.170   5.3114 2.905878 7.188979 
1 1 1   -5   30    7 o   12.342   5.2223   0.0000   0.0000  ?   ?    1.1935   2.2266  ?   ?    12.342   5.2223      ?      ? 
1 1 1   -5   30    8 o   25.204   3.8302   8.1516   1.9255   5.9939   2.6708   10.487   2.7785   20.799   6.0554   29.608   4.6920 -8.809311 7.660478 
1 1 1   -5   30    9 o   11.484   3.6882   0.1843   1.8571  -0.6105   2.5943   1.0196   2.6596   10.661   4.9719   12.307   5.4490 -1.646225 7.376410 
1 1 1   -5   30   10 o   9.4637   3.2242  -2.4442   1.7914  -1.1236   2.7085  -3.4710   2.3884   10.546   4.9580   8.3818   4.1230 2.163879 6.448316 
1 1 1   -5   31    1 o   19.886   6.4210   5.5328   2.9038   5.5328   2.9038  ?   ?    19.886   6.4210  ?   ?       ?      ? 
1 1 1   -5   31    2 o   16.104   4.2304   3.0765   1.9133   1.4896   2.7206   4.6292   2.6912   13.648   5.7737   18.559   6.1846 -4.910753 8.460793 
1 1 1   -5   31    3 o   14.971   4.3305   2.4664   2.0620   2.7178   2.8165   2.1760   3.0269   15.260   6.1041   14.682   6.1444 0.5780287 8.661036 
1 1 1   -5   31    4 o   14.689   4.2917   2.4761   2.0564   2.0810   3.0684   2.7983   2.7707   14.312   6.0961   15.065   6.0425 -0.7527781 8.583330 
1 1 1   -5   31    5 o   24.300   3.6404   7.4983   1.7112   6.8820   2.5179   8.0274   2.3327   22.914   5.5460   25.686   4.7171 -2.772285 7.280757 
1 1 1   -5   31    6 o   12.521   3.5633   1.3053   1.3598   0.5405   1.7382   2.5116   2.1830   10.624   4.5586   14.417   5.4778 -3.792989 7.126545 
1 1 1   -5   31    7 o   15.904   3.4157   2.2926   1.4768  -0.6364   1.9034   6.7228   2.3409   9.3477   4.3204   22.461   5.2918 -13.11353 6.831470 
1 1 1   -5   31    8 o   12.694   3.5582   1.7824   1.4189   2.5645   1.7941   0.4765   2.3184   14.095   5.0278   11.294   5.0362 2.801376 7.116319 
1 1 1   -5   31    9 o   14.354   3.6617   2.5594   1.3541   1.7765   1.7821   3.6289   2.0829   12.516   4.9020   16.193   5.4410 -3.677614 7.323494 
1 1 1   -5   32    1 o   15.841   4.5294  -0.0410   1.8495  -1.9988   2.0181   10.233   4.6230   8.4710   4.0735   23.211   8.0913 -14.73982 9.058838 
1 1 1   -5   32    2 o   14.990   4.6161   2.1591   2.2195   1.3668   2.5247   4.8551   4.6571   12.772   5.4875   17.209   7.4244 -4.437043 9.232269 
1 1 1   -5   32    3 o   9.1461   3.0751  -1.5406   1.5203  -1.1571   1.9470  -2.1397   2.4334   8.9843   4.2186   9.3079   4.4752 -0.3236485 6.150174 
1 1 1   -5   32    4 o   12.073   3.6636   1.1262   1.5532   0.7608   1.9910   1.6944   2.4826   11.163   4.8357   12.984   5.5051 -1.821336 7.327294 
1 1 1   -5   32    5 o   12.870   3.6948   1.7942   1.5415   2.6705   2.0771   0.7198   2.2999   14.231   5.3618   11.509   5.0851 2.721643 7.389608 
1 1 1   -5   32    6 o   24.194   3.3853   7.4037   1.5654   7.3233   2.0648   7.5125   2.4008   24.460   4.3791   23.927   5.1638 0.5328579 6.770596 
1 1 1   -5   32    7 o   22.012   3.6583   6.1588   1.5645   5.1384   2.0112   7.7222   2.4894   19.811   5.0579   24.213   5.2867 -4.401922 7.316524 
1 1 1   -5   32    8 o   15.224   3.7075   3.5823   1.5425   4.8843   1.9805   1.5746   2.4592   18.335   5.1752   12.112   5.3105 6.222858 7.415085 
1 1 1   -5   33    1 o   22.031   4.3099   6.9267   2.0414   9.5277   3.0406   4.7922   2.7545   26.179   5.9420   17.884   6.2445 8.294903 8.619787 
1 1 1   -5   33    2 o   19.749   3.9487   5.2784   1.5995   4.8670   2.0454   5.9261   2.5661   19.138   5.2065   20.360   5.9382 -1.222292 7.897417 
1 1 1   -5   33    3 o   28.145   3.0503   9.2445   1.6595   8.6453   2.0760   10.305   2.7618   27.435   3.7835   28.854   4.7858 -1.418869 6.100696 
1 1 1   -5   33    4 o   16.004   3.9469   3.6607   1.6494   4.4871   2.0555   2.1664   2.7642   18.180   5.3185   13.828   5.8332 4.352238 7.893873 
1 1 1   -5   33    5 o   21.455   4.4077   8.1626   2.3062   9.8000   2.7902   4.6323   4.0970   26.760   5.4026   16.151   6.9657 10.60971 8.815312 
1 1 1   -4    0    1 o  211.125   5.7132  450.229   24.047  448.998   33.915  451.474   34.100  210.837   8.0686  211.414   8.0906 0.000000 0.000000 
1 1 1   -4    0    3 o  253.685   6.8765  651.207   34.760  639.304   48.242  664.059   50.129  251.296   9.6293  256.074   9.8195 0.000000 0.000000 
1 1 1   -4    0    4 o   31.351   1.2093   9.8675   0.7506   9.3637   1.0097   10.490   1.1223   30.460   1.6679   32.242   1.7514 0.000000 0.000000 
1 1 1   -4    0    5 o  150.518   4.0727  228.010   12.208  221.962   16.803  234.773   17.768  148.414   5.6788  152.623   5.8395 0.000000 0.000000 
1 1 1   -4    0    6 o   70.957   1.9663   50.390   2.7717   47.994   3.7380   53.317   4.1310   69.092   2.7142   72.821   2.8459 0.000000 0.000000 
1 1 1   -4    0    7 o  110.739   3.0001  123.141   6.6126  127.706   9.6917  119.165   9.0449  112.651   4.3154  108.826   4.1690 0.000000 0.000000 
1 1 1   -4    0    9 o  198.956   5.3910  398.195   21.295  422.386   31.903  378.755   28.598  204.340   7.8315  193.571   7.4107 0.000000 0.000000 
1 1 1   -4    0   10 o   18.535   1.0523   3.4860   0.3801   2.8110   0.5180   4.2734   0.5595   16.537   1.5935   20.533   1.3749 0.000000 0.000000 
1 1 1   -4    1    1 o   92.755   2.2043   84.297   3.7443   90.852   6.9686   81.637   4.4395   95.205   3.6598   90.305   2.4581 4.899139 4.408661 
1 1 1   -4    1    3 o  171.969   3.9230  301.909   13.279  260.085   19.665  336.966   18.004  160.753   6.1165  183.185   4.9141 -22.43172 7.846036 
1 1 1   -4    1    4 o  147.815   3.2121  223.353   8.4701  210.265   15.921  228.520   10.003  144.611   5.5047  151.020   3.3119 -6.408600 6.424188 
1 1 1   -4    1    5 o   53.761   1.2810   28.374   1.1596   29.941   2.4486   27.921   1.3166   54.690   2.2386   52.832   1.2461 1.858646 2.562034 
1 1 1   -4    1    6 o   76.153   1.8138   57.388   2.5644   59.908   4.6230   56.268   3.0820   77.328   2.9892   74.979   2.0553 2.349014 3.627623 
1 1 1   -4    1    7 o  143.277   3.1488  205.587   7.7813  207.232   15.679  205.050   8.9629  143.506   5.4630  143.048   3.1328 0.4578857 6.297516 
1 1 1   -4    1    8 o  112.576   2.4594  128.607   4.8857  124.055   9.4039  130.290   5.7179  111.105   4.2320  114.046   2.5068 -2.940453 4.918716 
1 1 1   -4    1    9 o  140.386   2.9994  205.331   7.8048  177.124   13.393  219.838   9.6043  132.687   5.0467  148.084   3.2428 -15.39742 5.998754 
1 1 1   -4    1   10 o  215.408   5.8306  470.659   25.119  470.659   35.524  470.659   35.524  215.408   8.2457  215.408   8.2457 0.000000 11.66115 
1 1 1   -4    1   11 o   92.708   2.5172   76.833   4.2602   65.168   4.9510  110.099   8.3611   80.652   3.0694  104.764   3.9904 -24.11213 5.034340 
1 1 1   -4    2    1 o  275.642   5.2666  766.060   29.002  746.242   39.915  788.224   42.212  271.908   7.3398  279.375   7.5547 -7.467102 10.53312 
1 1 1   -4    2    2 o   26.918   1.8928   7.2502   1.0190   7.2502   1.0190  ?   ?    26.918   1.8928  ?   ?       ?      ? 
1 1 1   -4    2    4 o  196.453   4.3866  375.019   14.190  413.103   31.192  365.080   15.935  202.142   7.7153  190.764   4.1766 11.37796 8.773211 
1 1 1   -4    2    5 f   45.516   1.1405   21.219   0.9225   19.653   1.7381   21.833   1.0885   44.313   1.9612   46.719   1.1649 -2.405857 2.281085 
1 1 1   -4    2    6 o   34.467   1.1110   11.614   0.7152   12.641   1.2870   11.155   0.8604   35.542   1.8105   33.393   1.2882 2.148869 2.222033 
1 1 1   -4    2    7 o   76.759   1.6604   61.398   2.3766   51.862   4.0073   66.571   2.9518   71.955   2.7845   81.563   1.8095 -9.607101 3.320847 
1 1 1   -4    2    8 o  230.482   5.0263  551.988   20.871  507.173   38.278  570.948   24.897  222.925   8.5853  238.039   5.2296 -15.11375 10.05270 
1 1 1   -4    2    9 o  149.255   3.4625  225.706   9.8595  218.527   16.518  229.680   12.289  147.262   5.6083  151.248   4.0624 -3.985382 6.925085 
1 1 1   -4    2   10 o   10.998   1.7254   1.4338   0.4355   2.2905   0.5477  -0.0393   0.7182   15.129   1.8101   6.8672   2.9379 8.261957 3.450744 
1 1 1   -4    2   11 o   82.232   2.2270   67.075   3.6325   62.816   4.7839   72.873   5.5823   79.186   3.0207   85.277   3.2730 -6.090416 4.453920 
1 1 1   -4    2   12 o   99.115   2.6829   92.839   5.0706   81.073   6.1517  117.773   8.9552   89.920   3.4207  108.310   4.1341 -18.39053 5.365757 
1 1 1   -4    2   13 f  130.250   4.9736   0.0000   0.0000  ?   ?   170.873   12.956  ?   ?   130.250   4.9736      ?      ? 
1 1 1   -4    3    1 o   72.226   1.4280   51.173   2.0329   46.544   2.6192   58.188   3.2240   68.201   1.9202   76.252   2.1141 -8.050644 2.855943 
1 1 1   -4    3    2 o  155.632   3.6037  246.094   10.785  254.055   13.630  232.761   17.638  159.139   4.2824  152.125   5.7973 7.014801 7.207424 
1 1 1   -4    3    3 o  147.031   3.9597  217.128   11.634  222.983   16.889  211.843   16.048  148.905   5.6712  145.158   5.5276 3.746735 7.919387 
1 1 1   -4    3    4 o  169.126   4.5597  287.895   15.404  296.877   22.462  279.920   21.166  171.592   6.5453  166.660   6.3500 4.932419 9.119354 
1 1 1   -4    3    5 o  125.963   4.8051   0.0000   0.0000  ?   ?   159.455   12.105  ?   ?   125.963   4.8051      ?      ? 
1 1 1   -4    3    6 o   76.468   2.9743   58.577   4.5488   58.577   4.5488  ?   ?    76.468   2.9743  ?   ?       ?      ? 
1 1 1   -4    3    7 o  121.281   2.6501  149.083   5.6555  144.323   10.945  150.816   6.6057  119.855   4.5659  122.708   2.6916 -2.852867 5.300233 
1 1 1   -4    3    8 o  145.197   3.1295  218.419   8.2852  195.845   14.810  228.703   9.9957  139.396   5.3122  150.998   3.3099 -11.60245 6.258934 
1 1 1   -4    3    9 o   84.292   1.8059   74.109   2.8494   62.136   4.7561   80.812   3.5588   78.734   3.0204   89.850   1.9804 -11.11647 3.611730 
1 1 1   -4    3   10 o  120.891   3.2625  142.057   7.6851  127.335   9.6453  167.655   12.718  112.627   4.2819  129.155   4.9236 -16.52768 6.525064 
1 1 1   -4    3   11 o  138.990   3.7462  189.606   10.216  172.049   13.012  217.815   16.493  130.849   4.9721  147.131   5.6049 -16.28197 7.492465 
1 1 1   -4    3   12 f   59.092   1.6569   33.969   1.9102   30.777   2.4050   39.423   3.1439   55.445   2.1688   62.739   2.5056 -7.294117 3.313833 
1 1 1   -4    3   13 o  117.675   3.1808  137.996   7.4295  129.315   9.8093  149.676   11.378  113.402   4.3250  121.949   4.6651 -8.546463 6.361534 
1 1 1   -4    3   14 o   47.116   1.4459   21.418   1.3355   26.708   2.1658   18.173   1.6964   51.635   2.0972   42.597   1.9912 9.037842 2.891877 
1 1 1   -4    4    1 o   88.588   1.7218   77.840   3.0300   84.617   4.6211   72.730   4.0132   91.936   2.5132   85.240   2.3541 6.695915 3.443520 
1 1 1   -4    4    2 o  285.951   5.4547  826.317   31.195  822.836   43.918  829.862   44.317  285.351   7.6954  286.552   7.7329 -1.201080 10.90948 
1 1 1   -4    4    3 o   55.480   1.6685   27.576   1.7238   40.320   3.2491   22.583   2.0336   63.459   2.5600   47.501   2.1406 15.95814 3.337043 
1 1 1   -4    4    4 o  126.495   2.4146  159.064   6.0689  171.681   9.2393  149.488   8.0488  130.860   3.5302  122.129   3.2952 8.730743 4.829143 
1 1 1   -4    4    6 f  188.593   5.0938  357.774   19.147  377.517   28.543  341.622   25.817  193.254   7.3848  183.932   7.0180 9.321396 10.18758 
1 1 1   -4    4    7 o  139.230   3.7361   0.0000   0.0000  ?   ?   194.495   10.403  ?   ?   139.230   3.7361      ?      ? 
1 1 1   -4    4    8 o   92.186   1.8971   85.156   3.4007   60.527   4.6323  113.945   5.0081   77.706   2.9807  106.666   2.3476 -28.96004 3.794169 
1 1 1   -4    4    9 o   92.280   1.9879   88.414   3.3819   77.082   5.8825   94.009   4.1333   87.662   3.3552   96.899   2.1328 -9.236366 3.975704 
1 1 1   -4    4   10 o   52.707   1.5351   26.071   1.5364   22.713   1.8545   33.420   2.7435   47.639   1.9464   57.775   2.3743 -10.13615 3.070132 
1 1 1   -4    4   11 o   79.859   2.1830   63.543   3.4692   60.558   4.6385   67.334   5.2264   77.747   2.9831   81.971   3.1880 -4.224174 4.365989 
1 1 1   -4    4   12 o   62.682   1.7631   38.478   2.1674   35.214   2.7605   43.724   3.4998   59.300   2.3276   66.064   2.6488 -6.763844 3.526162 
1 1 1   -4    4   13 o   31.001   1.3956   9.1766   0.8159   8.3796   0.9822   10.951   1.4655   28.935   1.6972   33.067   2.2159 -4.132654 2.791217 
1 1 1   -4    4   14 o   60.312   1.7369   35.784   2.0594   33.048   2.6395   40.042   3.2924   57.429   2.2981   63.195   2.6050 -5.766468 3.473780 
1 1 1   -4    4   15 o   85.726   2.3576   72.393   3.9775   66.127   5.1058   82.064   6.3435   81.128   3.1467   90.324   3.5115 -9.196442 4.715178 
1 1 1   -4    4   16 o   38.912   1.3750   15.183   1.0699   14.723   1.5005   15.658   1.5259   38.313   1.9582   39.512   1.9309 -1.198845 2.750064 
1 1 1   -4    5    1 o   87.660   1.7010   76.768   2.9778   79.812   4.3568   74.099   4.0795   89.286   2.4398   86.034   2.3708 3.252579 3.401975 
1 1 1   -4    5    2 o  110.443   2.1152  121.524   4.6528  115.346   6.2464  129.225   6.9736  107.312   2.9104  113.574   3.0700 -6.262016 4.230312 
1 1 1   -4    5    3 f   28.534   1.0630   8.0569   0.6019   6.7801   0.8093   9.6368   0.9003   26.032   1.5545   31.037   1.4503 -5.004402 2.125998 
1 1 1   -4    5    4 o   19.594   2.0050   3.9697   0.7508   4.6664   1.0372   3.2027   1.0883   21.588   2.4023   17.600   3.2108 3.988256 4.010054 
1 1 1   -4    5    5 o  105.564   2.0240  110.757   4.2477  104.166   5.6469  119.349   6.4466  101.981   2.7686  109.148   2.9531 -7.167450 4.047977 
1 1 1   -4    5    6 o   95.531   1.8333   91.344   3.5016   92.980   5.0329   89.808   4.8749   96.359   2.6115   94.703   2.5738 1.656120 3.666693 
1 1 1   -4    5    7 o   66.350   1.3102   44.062   1.7387   44.057   2.4538   44.067   2.4639   66.346   1.8492   66.354   1.8566 -0.7461548E-02 2.620448 
1 1 1   -4    5    8 o  174.881   3.3224  307.503   11.620  307.750   16.449  307.256   16.418  174.951   4.7010  174.812   4.6961 0.1396790 6.644731 
1 1 1   -4    5    9 o  147.074   3.4119  219.274   9.5732  211.998   16.032  223.306   11.935  145.024   5.5274  149.123   4.0016 -4.098541 6.823832 
1 1 1   -4    5   10 o   77.868   2.1011   0.0000   0.0000  ?   ?    60.693   3.2722  ?   ?    77.868   2.1011      ?      ? 
1 1 1   -4    5   14 o   71.143   1.9841   48.920   2.7384   43.755   3.4100   58.299   4.5952   66.064   2.5809   76.221   3.0144 -10.15791 3.968291 
1 1 1   -4    5   15 o   81.694   2.2680   67.086   3.7052   67.025   5.1986   67.149   5.2821   81.660   3.1831   81.729   3.2315 -0.6898499E-01 4.535936 
1 1 1   -4    5   16 o   40.211   1.4767   16.236   1.1860   16.357   1.6391   16.103   1.7183   40.373   2.0300   40.050   2.1452 0.3225975 2.953437 
1 1 1   -4    5   17 o   43.674   1.4350   18.890   1.2399   17.205   1.6150   21.308   1.9349   41.351   1.9527   45.996   2.1034 -4.644913 2.870070 
1 1 1   -4    6    1 o  104.002   2.0045  107.037   4.1304   99.392   5.4132  117.690   6.3902   99.618   2.7170  108.386   2.9479 -8.767647 4.009013 
1 1 1   -4    6    2 o  305.193   5.8414  944.626   35.651  953.247   50.874  936.307   49.975  306.542   8.2980  303.845   8.2237 2.697479 11.68276 
1 1 1   -4    6    3 o  150.673   2.8693  225.842   8.5873  244.249   13.102  211.979   11.370  155.990   4.1995  145.356   3.9111 10.63319 5.738697 
1 1 1   -4    6    4 o   56.475   1.1734   31.655   1.3175   34.225   1.9992   29.682   1.7517   58.484   1.7092   54.466   1.6081 4.018246 2.346779 
1 1 1   -4    6    5 o   81.766   2.2515   66.533   3.6616   62.909   4.8799   71.202   5.5390   79.241   3.0791   84.291   3.2856 -5.050316 4.502948 
1 1 1   -4    6    6 o  176.209   4.1047  313.781   13.697  309.750   23.422  315.876   16.886  175.133   6.6868  177.285   4.7624 -2.151718 8.209363 
1 1 1   -4    6    7 o   85.678   2.3514   0.0000   0.0000  ?   ?    73.519   4.0293  ?   ?    85.678   2.3514      ?      ? 
1 1 1   -4    6    8 o   89.962   1.7263   80.926   3.1024   78.732   4.2656   83.389   4.5205   88.672   2.4053   91.253   2.4769 -2.580917 3.452575 
1 1 1   -4    6    9 o  165.929   3.1541  275.266   10.428  262.354   14.036  291.172   15.579  161.626   4.3421  170.231   4.5758 -8.605209 6.308103 
1 1 1   -4    6   10 o  211.934   4.5882  465.966   17.651  422.386   31.872  485.245   21.199  204.150   7.8061  219.718   4.8241 -15.56842 9.176462 
1 1 1   -4    6   11 o  176.609   4.7684  314.286   16.817  304.706   23.035  325.222   24.610  173.761   6.6283  179.458   6.8567 -5.697006 9.536716 
1 1 1   -4    6   12 o   83.575   2.3063   68.471   3.7837   62.445   4.8273   78.072   6.0929   78.927   3.0581   88.222   3.4531 -9.295509 4.612590 
1 1 1   -4    6   13 o   49.609   1.5940   23.110   1.4957   20.281   1.7985   29.456   2.6934   45.003   1.9982   54.215   2.4840 -9.212154 3.187902 
1 1 1   -4    6   14 o   14.996   2.7088   2.1629   0.7561   1.8882   0.8924   2.8614   1.4231   13.446   3.3313   16.546   4.2722 -3.099442 5.417557 
1 1 1   -4    6   15 o   80.305   2.2442   64.139   3.5712   59.939   4.6849   69.965   5.5173   77.221   3.0334   83.390   3.3082 -6.168312 4.488396 
1 1 1   -4    6   16 o   59.013   2.4642   0.0000   0.0000  ?   ?    35.029   2.9084  ?   ?    59.013   2.4642      ?      ? 
1 1 1   -4    6   18 o   15.589   2.2925   2.4955   0.7042   1.8424   0.9351   3.3512   1.0704   13.105   3.5004   18.072   2.9613 -4.966904 4.584975 
1 1 1   -4    6   19 o   7.7882   3.1484   0.0000   0.0000  ?   ?    0.3262   0.7606  ?   ?    7.7882   3.1484      ?      ? 
1 1 1   -4    7    1 f  147.940   2.8171  218.068   8.2893  205.813   11.047  233.862   12.540  143.233   3.8563  152.648   4.1076 -9.415665 5.634136 
1 1 1   -4    7    2 o   44.142   1.0499   19.217   0.9177   17.642   1.1994   21.439   1.4252   41.994   1.4281   46.291   1.5393 -4.297276 2.099742 
1 1 1   -4    7    3 o   71.635   1.4213   51.360   2.0363   51.801   2.8850   50.921   2.8745   71.942   2.0050   71.328   2.0150 0.6140442 2.842601 
1 1 1   -4    7    4 o  100.422   1.9334  100.996   3.8832  101.154   5.4923  100.839   5.4909  100.500   2.7325  100.343   2.7360 0.1564102 3.866855 
1 1 1   -4    7    5 o   18.153   1.8381   3.9128   0.5312   2.3227   0.9809   4.5727   0.6319   14.926   3.3661   21.379   1.4779 -6.452553 3.676206 
1 1 1   -4    7    6 o   43.249   2.2162   0.0000   0.0000  ?   ?    18.727   1.9170  ?   ?    43.249   2.2162      ?      ? 
1 1 1   -4    7    7 o   76.321   1.4859   57.396   2.2408   52.757   2.9095   64.160   3.5132   72.594   2.0039   80.047   2.1945 -7.452873 2.971776 
1 1 1   -4    7    8 o  172.624   3.2837  298.760   11.311  287.463   15.379  312.070   16.693  169.099   4.5474  176.148   4.7383 -7.048996 6.567348 
1 1 1   -4    7    9 o  182.433   3.4645  333.953   12.625  324.355   17.336  344.792   18.422  179.661   4.8245  185.206   4.9735 -5.545349 6.929044 
1 1 1   -4    7   10 o   64.914   1.2925   41.025   1.6451   36.781   2.0909   47.921   2.6653   60.629   1.7243   69.199   1.9258 -8.569969 2.584971 
1 1 1   -4    7   11 o   92.875   2.0389   88.119   3.3812   82.559   6.3404   90.329   3.9969   90.751   3.4933   94.999   2.1037 -4.248711 4.077835 
1 1 1   -4    7   12 o  128.279   3.4720  165.058   8.8826  158.526   12.031  172.884   13.170  125.519   4.7925  131.040   5.0251 -5.520958 6.944054 
1 1 1   -4    7   13 o   56.213   1.7512   29.719   1.8754   25.764   2.2716   38.185   3.3234   50.712   2.2397   61.713   2.6926 -11.00074 3.502354 
1 1 1   -4    7   14 o   29.551   1.6916   9.0286   0.9591   9.9516   1.2359   7.6308   1.5209   31.521   1.9604   27.581   2.7572 3.940563 3.383116 
1 1 1   -4    7   15 o   28.818   1.7406   8.2883   0.9664   8.1630   1.2093   8.5096   1.6075   28.532   2.1192   29.104   2.7617 -0.5717678 3.481100 
1 1 1   -4    7   16 o   70.005   2.0228   48.287   2.7784   43.879   3.5400   55.359   4.4838   65.980   2.6826   74.030   3.0283 -8.050545 4.045668 
1 1 1   -4    7   17 o   14.505   2.7385   2.2443   0.7958   2.2852   1.0113   2.1778   1.2897   14.650   3.4952   14.360   4.2168 0.2901211 5.477020 
1 1 1   -4    7   18 o   17.193   2.3915   3.1281   0.7904   3.1625   1.0215   3.0768   1.2477   17.544   2.9112   16.841   3.7951 0.7024384 4.783031 
1 1 1   -4    7   20 o   14.378   2.8198   0.0000   0.0000  ?   ?    2.2728   0.7820  ?   ?    14.378   2.8198      ?      ? 
1 1 1   -4    8    1 o  110.752   2.1255  120.830   4.6471  110.954   6.0174  135.426   7.3152  105.248   2.8587  116.257   3.1461 -11.00870 4.250903 
1 1 1   -4    8    2 o  122.461   2.3431  148.153   5.6757  136.756   7.3952  164.487   8.8536  116.825   3.1651  128.098   3.4558 -11.27329 4.686198 
1 1 1   -4    8    3 o  165.542   3.1481  275.122   10.423  275.227   14.748  275.018   14.732  165.574   4.4536  165.511   4.4506 0.6266785E-01 6.296191 
1 1 1   -4    8    4 o  147.348   2.8055  217.805   8.2674  218.712   11.743  216.913   11.641  147.652   3.9767  147.045   3.9584 0.6064911 5.610936 
1 1 1   -4    8    5 o   56.715   1.1742   31.618   1.3156   35.790   2.0663   28.773   1.7061   59.804   1.7275   53.625   1.5908 6.179150 2.348383 
1 1 1   -4    8    6 o  171.772   4.0150  298.092   13.030  296.413   22.425  298.948   16.010  171.156   6.5511  172.389   4.6436 -1.233337 8.029940 
1 1 1   -4    8    7 o   98.899   2.6959   96.189   5.2479   87.881   6.7396  108.985   8.3642   93.601   3.6002  104.197   4.0136 -10.59579 5.391716 
1 1 1   -4    8    8 o   53.801   1.5837   0.0000   0.0000  ?   ?    28.964   1.7041  ?   ?    53.801   1.5837      ?      ? 
1 1 1   -4    8    9 o   60.298   1.2132   36.332   1.4612   35.462   2.0080   37.311   2.1303   59.532   1.6865   61.063   1.7443 -1.530720 2.426302 
1 1 1   -4    8   10 o   81.762   2.2435   0.0000   0.0000  ?   ?    66.917   3.6687  ?   ?    81.762   2.2435      ?      ? 
1 1 1   -4    8   11 o   90.987   1.7518   82.706   3.1818   79.812   4.3413   86.064   4.6770   89.275   2.4314   92.700   2.5226 -3.425743 3.503645 
1 1 1   -4    8   12 o  112.054   3.0484  125.203   6.7862  117.897   8.9954  134.854   10.338  108.312   4.1525  115.796   4.4641 -7.483398 6.096842 
1 1 1   -4    8   13 o   92.790   2.5555   85.607   4.7008   80.021   6.1764   93.296   7.2471   89.250   3.4602   96.329   3.7616 -7.079117 5.111032 
1 1 1   -4    8   14 o   82.788   2.3321   66.779   3.7660   60.093   4.7375   78.258   6.2074   77.357   3.0621   88.219   3.5182 -10.86137 4.664118 
1 1 1   -4    8   15 o   38.684   1.6052   14.391   1.1747   13.225   1.4200   16.917   2.0906   36.322   1.9547   41.045   2.5467 -4.722794 3.210391 
1 1 1   -4    8   16 o   43.535   1.6036   18.202   1.3322   16.372   1.6221   21.992   2.3350   40.359   2.0096   46.710   2.4995 -6.350727 3.207164 
1 1 1   -4    8   17 o   45.260   1.5789   20.616   1.4192   19.851   1.8842   21.621   2.1577   44.319   2.1257   46.202   2.3351 -1.883358 3.157759 
1 1 1   -4    8   18 o   28.535   1.7146   8.1377   0.9681   7.1202   1.2631   9.5865   1.5073   26.426   2.3900   30.645   2.4592 -4.219557 3.429269 
1 1 1   -4    8   19 o   7.4979   3.3240   0.0000   0.0000  ?   ?   -0.2306   0.9939  ?   ?    7.4979   3.3240      ?      ? 
1 1 1   -4    8   20 o   14.578   3.3153   0.0000   0.0000  ?   ?    2.4130   0.9450  ?   ?    14.578   3.3153      ?      ? 
1 1 1   -4    8   21 o   9.4174   2.8322   0.0000   0.0000  ?   ?    0.9992   0.5765  ?   ?    9.4174   2.8322      ?      ? 
1 1 1   -4    9    1 o  165.687   3.1606  275.563   10.471  278.954   15.015  272.353   14.608  166.674   4.5044  164.700   4.4348 1.973587 6.321205 
1 1 1   -4    9    2 o   72.757   1.4593   52.784   2.1179   55.603   3.1375   50.424   2.8705   74.534   2.1047   70.980   2.0221 3.553711 2.918676 
1 1 1   -4    9    3 o  228.940   4.3599  527.815   19.948  515.809   27.558  541.030   28.911  226.230   6.0906  231.650   6.2402 -5.420135 8.719890 
1 1 1   -4    9    4 o  123.104   2.3490  151.532   5.7715  146.054   7.8633  157.930   8.4980  120.705   3.2573  125.504   3.3855 -4.799141 4.698044 
1 1 1   -4    9    5 o   38.895   1.3889   0.0000   0.0000  ?   ?    15.136   1.0804  ?   ?    38.895   1.3889      ?      ? 
1 1 1   -4    9    6 o   26.868   1.4636   0.0000   0.0000  ?   ?    7.2232   0.7865  ?   ?    26.868   1.4636      ?      ? 
1 1 1   -4    9    7 o  183.589   3.4930  338.205   12.799  352.606   18.847  325.879   17.436  187.186   5.0343  179.993   4.8435 7.191986 6.985978 
1 1 1   -4    9    8 o  154.050   4.1577  238.777   12.796  245.912   18.619  232.390   17.616  156.212   5.9595  151.888   5.7992 4.324768 8.315422 
1 1 1   -4    9    9 o   11.822   1.7822   1.4515   0.4295   0.6818   0.5988   2.2673   0.6165   8.5941   2.9173   15.051   2.0481 -6.456623 3.564463 
1 1 1   -4    9   10 o   87.067   1.6910   72.323   2.8385   63.475   3.4960   89.440   4.8625   79.629   2.1952   94.505   2.5726 -14.87534 3.381902 
1 1 1   -4    9   11 o   49.682   1.0989   24.697   1.0918   25.272   1.5503   24.132   1.5378   50.255   1.5424   49.109   1.5657 1.146729 2.197806 
1 1 1   -4    9   12 o   59.041   1.2301   34.635   1.4466   37.814   2.1686   32.087   1.9418   61.463   1.7641   56.619   1.7148 4.844303 2.460236 
1 1 1   -4    9   13 o   46.620   1.6529   21.599   1.5213   20.714   1.9804   22.874   2.3762   45.470   2.1777   47.769   2.4872 -2.298397 3.305826 
1 1 1   -4    9   14 o   52.997   1.7472   28.014   1.8319   27.175   2.4034   29.177   2.8298   52.065   2.3081   53.930   2.6236 -1.864361 3.494389 
1 1 1   -4    9   15 o   78.834   2.2462   60.674   3.4522   54.647   4.3384   71.078   5.6999   73.700   2.9433   83.969   3.3940 -10.26915 4.492477 
1 1 1   -4    9   16 o   9.1113   2.7136  -0.1687   0.9392   0.8469   1.1075  -2.7701   1.7725   10.457   3.9200   7.7657   3.7533 2.691248 5.427139 
1 1 1   -4    9   17 o   51.008   1.6700   25.842   1.6703   23.858   2.1283   29.022   2.6949   48.559   2.1915   53.457   2.5206 -4.898167 3.340075 
1 1 1   -4    9   18 o   20.676   2.2843   4.1042   0.8625   2.3041   1.0738   7.3771   1.4479   14.546   3.6850   26.806   2.7007 -12.25989 4.568653 
1 1 1   -4    9   19 o   8.9925   2.5839   0.4510   0.7430   0.0086   1.1329   0.7851   0.9843   8.3714   3.6373   9.6135   3.6709 -1.242181 5.167740 
1 1 1   -4    9   20 o   12.905   3.5541   0.0000   0.0000  ?   ?    1.9442   0.9460  ?   ?    12.905   3.5541      ?      ? 
1 1 1   -4   10    1 o  146.439   2.7960  213.709   8.1432  201.631   10.849  229.296   12.324  141.750   3.8267  151.127   4.0775 -9.376602 5.591904 
1 1 1   -4   10    2 o   18.547   1.5376   3.4016   0.5551   2.4252   0.7423   4.6403   0.8360   15.563   2.3848   21.532   1.9414 -5.969131 3.075125 
1 1 1   -4   10    3 o   32.338   1.0690   10.349   0.6870   8.9469   0.9221   12.098   1.0300   29.903   1.5418   34.773   1.4810 -4.870480 2.137903 
1 1 1   -4   10    4 o  180.951   3.4449  329.295   12.460  322.884   17.270  336.256   17.994  179.127   4.8205  182.775   4.9226 -3.647247 6.889802 
1 1 1   -4   10    5 o   90.821   1.7684   80.255   3.1438   94.100   5.1243   71.898   3.9810   96.913   2.6438   84.729   2.3493 12.18394 3.536765 
1 1 1   -4   10    6 o  174.058   3.3138  304.168   11.525  296.976   15.898  312.135   16.733  171.903   4.6241  176.212   4.7479 -4.308899 6.627586 
1 1 1   -4   10    7 o   86.737   1.6814   74.141   2.8807   68.205   3.7366   82.838   4.5227   82.531   2.2638   90.942   2.4866 -8.411125 3.362704 
1 1 1   -4   10    8 o  185.374   3.5378  340.795   12.981  315.098   16.954  377.212   20.182  177.082   4.7869  193.665   5.2106 -16.58328 7.075675 
1 1 1   -4   10    9 o   55.069   1.6520   30.342   1.8195   30.342   1.8195  ?   ?    55.069   1.6520  ?   ?       ?      ? 
1 1 1   -4   10   10 o   28.538   1.3133   8.6556   0.6784   6.8881   1.1848   9.5174   0.8274   26.232   2.2584   30.845   1.3412 -4.612881 2.626636 
1 1 1   -4   10   11 o  120.238   2.3013  143.862   5.5015  135.375   7.3165  154.904   8.3452  116.200   3.1483  124.277   3.3575 -8.076958 4.602661 
1 1 1   -4   10   12 o   78.936   1.5648   60.581   2.4159   54.273   3.0541   71.127   3.9491   73.615   2.0744   84.257   2.3435 -10.64174 3.129664 
1 1 1   -4   10   14 o  101.488   2.8137  101.281   5.5968   91.966   7.1140  116.411   9.0666   95.565   3.7221  107.412   4.2205 -11.84697 5.627311 
1 1 1   -4   10   15 o   55.441   1.8119   30.697   1.9864   29.617   2.5999   32.213   3.0786   54.295   2.3943   56.587   2.7203 -2.291660 3.623864 
1 1 1   -4   10   16 o   27.181   2.0767   7.2379   1.0657   6.7737   1.2897   8.2373   1.8922   25.903   2.4896   28.459   3.3245 -2.556293 4.153368 
1 1 1   -4   10   17 o   12.528   3.0745   1.4581   0.9111   1.3108   1.1329   1.7279   1.5333   11.675   4.0115   13.381   4.6603 -1.706818 6.149007 
1 1 1   -4   10   18 o   12.439   2.9291   1.5076   0.8092   1.2894   0.9800   1.9752   1.4346   11.233   3.7321   13.645   4.5155 -2.411541 5.858155 
1 1 1   -4   10   19 o   7.2531   2.3238  -0.4565   0.7311  -0.3292   1.0354  -0.5830   1.0326   7.4522   3.3432   7.0540   3.2285 0.3982072 4.647626 
1 1 1   -4   10   20 o   11.191   2.7229   1.3902   0.7459   1.8570   1.1066   1.0017   1.0097   12.437   3.9586   9.9442   3.7400 2.492949 5.445879 
1 1 1   -4   11    1 o  114.655   2.2033  131.630   5.0469  128.119   6.9446  135.559   7.3472  113.042   3.0717  116.269   3.1596 -3.227295 4.406601 
1 1 1   -4   11    2 o  113.258   2.1787  128.341   4.9268  124.248   6.7368  133.048   7.2237  111.326   3.0257  115.190   3.1355 -3.863968 4.357381 
1 1 1   -4   11    3 o   60.100   1.2643   36.120   1.5190   37.345   2.1868   34.979   2.1115   61.083   1.7900   59.117   1.7858 1.965958 2.528527 
1 1 1   -4   11    4 o   38.312   1.0751   14.675   0.8234   14.272   1.1451   15.107   1.1850   37.767   1.5160   38.856   1.5249 -1.088875 2.150203 
1 1 1   -4   11    5 o   91.058   1.7662   82.861   3.2116   86.071   4.7026   80.055   4.3966   92.705   2.5363   89.411   2.4587 3.294655 3.532387 
1 1 1   -4   11    6 o   82.358   1.6121   67.562   2.6441   64.246   3.5477   71.706   3.9658   80.100   2.2146   84.616   2.3434 -4.515800 3.224278 
1 1 1   -4   11    7 o   47.826   1.1027   22.876   1.0545   23.248   1.5134   22.524   1.4700   48.204   1.5698   47.447   1.5491 0.7564964 2.205438 
1 1 1   -4   11    8 o   25.393   1.2216   6.3062   0.6128   7.8378   0.9467   5.2018   0.8039   27.987   1.6914   22.800   1.7630 5.187620 2.443109 
1 1 1   -4   11    9 o  182.388   3.4692  333.928   12.641  343.940   18.398  324.976   17.398  184.960   4.9736  179.815   4.8378 5.145584 6.938328 
1 1 1   -4   11   10 o   14.979   1.9888   2.3449   0.5736   3.1041   0.8112   1.5856   0.8112   17.607   2.3036   12.351   3.2426 5.255325 3.977580 
1 1 1   -4   11   11 o  109.495   3.0010  120.495   6.5709  119.692   9.2028  121.332   9.3853  109.126   4.2166  109.864   4.2713 -0.7378082 6.001989 
1 1 1   -4   11   12 o   54.396   1.2264   29.591   1.3309   29.182   1.8136   30.068   1.9593   53.992   1.6796   54.801   1.7876 -0.8093491 2.452840 
1 1 1   -4   11   13 o   86.915   1.7188   74.647   2.9551   68.886   3.8508   82.900   4.6090   82.904   2.3225   90.926   2.5345 -8.022896 3.437641 
1 1 1   -4   11   14 o   64.423   2.0109   41.433   2.5693   39.732   3.3915   43.724   3.9361   62.897   2.6961   65.948   2.9842 -3.051739 4.021728 
1 1 1   -4   11   15 o   42.965   1.8096   17.984   1.5070   16.338   1.8768   20.971   2.5284   40.311   2.3278   45.618   2.7713 -5.307007 3.619229 
1 1 1   -4   11   16 o   23.104   2.7915   7.2132   1.1485   10.592   1.4544   1.6144   1.8721   32.404   2.2441   13.804   5.1121 18.60006 5.582975 
1 1 1   -4   11   17 o   12.661   3.1468   1.5535   0.9880   1.8523   1.2371   1.0273   1.6416   13.301   4.1794   12.021   4.7054 1.280586 6.293569 
1 1 1   -4   11   18 o   11.646   2.9637   1.2745   0.9507   1.9801   1.1994   0.0818   1.5593   13.392   4.0967   9.8998   4.2839 3.492513 5.927440 
1 1 1   -4   11   19 o   9.8231   2.6836   0.7648   0.7797   1.2591   1.0651   0.1940   1.1446   10.968   3.8778   8.6784   3.7107 2.289438 5.367135 
1 1 1   -4   11   20 o   8.2867   2.4469   0.2405   0.7119   0.8154   0.9834  -0.3927   1.0320   9.4178   3.6511   7.1555   3.2588 2.262384 4.893883 
1 1 1   -4   12    1 f   62.219   1.3567   37.542   1.6543   33.078   2.0989   44.864   2.6879   57.490   1.8255   66.947   2.0075 -9.457150 2.713370 
1 1 1   -4   12    2 f  162.157   3.0940  264.167   10.033  262.073   14.077  266.328   14.304  161.507   4.3581  162.807   4.3930 -1.299881 6.188003 
1 1 1   -4   12    3 o  212.580   4.0499  454.989   17.206  465.977   24.910  444.964   23.795  215.014   5.7926  210.147   5.6615 4.866898 8.099789 
1 1 1   -4   12    4 o   94.830   2.2947   88.755   4.0010   86.680   4.7673   93.699   7.3585   93.029   2.5623   96.632   3.8075 -3.602402 4.589371 
1 1 1   -4   12    5 o  141.549   2.7118  200.540   7.6584  209.799   11.315  192.713   10.404  144.543   3.9140  138.555   3.7543 5.987869 5.423537 
1 1 1   -4   12    6 o   31.495   1.1021   9.6630   0.6837   7.7499   0.8934   12.368   1.0623   27.831   1.6050   35.159   1.5107 -7.328482 2.204133 
1 1 1   -4   12    7 o  218.453   4.1635  479.290   18.145  502.039   26.829  460.112   24.634  223.180   6.0107  213.725   5.7629 9.454422 8.327055 
1 1 1   -4   12    8 o   89.952   2.4907   0.0000   0.0000  ?   ?    81.011   4.4808  ?   ?    89.952   2.4907      ?      ? 
1 1 1   -4   12    9 o  148.414   4.0010   0.0000   0.0000  ?   ?   220.972   11.876  ?   ?   148.414   4.0010      ?      ? 
1 1 1   -4   12   10 o   42.538   2.2114   18.118   1.8814   18.118   1.8814  ?   ?    42.538   2.2114  ?   ?       ?      ? 
1 1 1   -4   12   11 o  108.112   2.9424  115.410   6.2727  105.705   8.0950  129.996   9.9238  102.557   3.9466  113.668   4.3652 -11.11175 5.884789 
1 1 1   -4   12   12 o   46.029   1.9634   21.218   1.8074   21.218   1.8074  ?   ?    46.029   1.9634  ?   ?       ?      ? 
1 1 1   -4   12   13 o   41.740   1.7179   15.139   1.3328   10.196   1.5927   26.689   2.4347   31.885   2.4975   51.595   2.3594 -19.70996 3.435752 
1 1 1   -4   12   14 o   37.624   2.2609   0.0000   0.0000  ?   ?    14.203   1.7013  ?   ?    37.624   2.2609      ?      ? 
1 1 1   -4   12   15 o   36.390   1.9236   13.550   1.3432   14.064   1.6960   12.684   2.1998   37.381   2.2686   35.399   3.1072 1.981564 3.847218 
1 1 1   -4   12   16 o   9.8600   2.6880  -0.3062   1.0381   1.7155   1.2337  -5.2079   1.9210   12.971   4.1851   6.7489   3.3744 6.222312 5.376017 
1 1 1   -4   12   17 f   7.6367   2.5668  -1.5628   1.0097  -1.3885   1.2362  -1.9123   1.7502   6.9831   3.3051   8.2904   3.9280 -1.307343 5.133564 
1 1 1   -4   12   18 o   6.4334   2.2419  -2.6455   0.9771  -2.5953   1.2340  -2.7299   1.5998   5.8465   2.8867   7.0203   3.4310 -1.173809 4.483864 
1 1 1   -4   12   19 o   10.859   2.8335   1.2120   0.8205   1.4417   1.1038   0.9283   1.2266   11.418   3.9562   10.299   4.0576 1.118842 5.667056 
1 1 1   -4   13    1 o  167.276   6.4061  282.798   21.432  282.798   21.432  ?   ?   167.276   6.4061  ?   ?       ?      ? 
1 1 1   -4   13    2 o  113.672   3.1018  129.736   7.0458  132.657   10.218  127.087   9.7288  114.883   4.4470  112.461   4.3254 2.422241 6.203629 
1 1 1   -4   13    3 o  139.801   3.7867  196.834   10.582  200.579   15.265  193.369   14.683  141.069   5.4104  138.532   5.2995 2.536530 7.573413 
1 1 1   -4   13    4 o   27.124   2.3855   7.3678   1.2941   7.3678   1.2941  ?   ?    27.124   2.3855  ?   ?       ?      ? 
1 1 1   -4   13    5 o  155.070   4.1872  242.275   12.986  242.601   18.406  241.952   18.325  155.172   5.9307  154.967   5.9126 0.2044220 8.374447 
1 1 1   -4   13    6 o   73.375   2.8867   0.0000   0.0000  ?   ?    53.935   4.2362  ?   ?    73.375   2.8867      ?      ? 
1 1 1   -4   13    7 o   61.730   2.4966   0.0000   0.0000  ?   ?    38.154   3.0823  ?   ?    61.730   2.4966      ?      ? 
1 1 1   -4   13    8 o   81.544   1.6150   66.232   2.6247   70.545   3.9151   62.711   3.5374   83.942   2.3320   79.147   2.2347 4.794174 3.229912 
1 1 1   -4   13    9 f   80.349   1.5921   63.797   2.5331   59.022   3.3125   70.522   3.9311   76.780   2.1572   83.918   2.3422 -7.138176 3.184229 
1 1 1   -4   13   10 o  143.054   2.7324  205.491   7.8170  206.973   11.130  204.048   10.982  143.561   3.8762  142.547   3.8520 1.014435 5.464702 
1 1 1   -4   13   11 o   65.589   1.3810   43.078   1.8115   43.662   2.5674   42.499   2.5564   66.032   1.9441   65.146   1.9620 0.8857193 2.762076 
1 1 1   -4   13   12 o  128.150   2.4624  164.657   6.3009  159.379   8.6208  170.711   9.2324  125.960   3.4220  130.339   3.5417 -4.379944 4.924811 
1 1 1   -4   13   13 o   24.710   2.1315   4.7078   0.8628   3.8379   0.9468   8.9707   2.0958   19.562   2.4199   29.858   3.5096 -10.29684 4.263040 
1 1 1   -4   13   14 o   29.612   2.1297   0.0000   0.0000  ?   ?    8.7997   1.2613  ?   ?    29.612   2.1297      ?      ? 
1 1 1   -4   13   15 o   13.423   2.3332   1.9156   0.6172   2.0058   0.8079   1.7891   0.9566   13.804   3.0097   13.041   3.5661 0.7630253 4.666378 
1 1 1   -4   13   16 o   14.343   2.5985   2.2693   1.0118   3.9763   1.2226  -1.4398   1.8022   19.710   3.1015   8.9770   4.1701 10.73287 5.196976 
1 1 1   -4   13   17 o   12.769   3.0681   1.3521   0.9053   0.7776   1.0911   2.6219   1.6221   10.069   3.8590   15.469   4.7708 -5.400309 6.136139 
1 1 1   -4   13   18 f   10.272   2.8759   0.4582   0.8866  -0.2071   1.1115   1.6221   1.4702   7.9658   3.5253   12.579   4.5449 -4.612932 5.751853 
1 1 1   -4   13   19 o   16.851   2.7517   3.3548   0.9109   3.7288   1.2557   2.9394   1.3235   18.039   3.6081   15.663   4.1555 2.375663 5.503302 
1 1 1   -4   13   20 o   14.019   2.9865   2.4708   0.9067   2.5965   1.2836   2.3456   1.2811   14.378   4.2018   13.660   4.2453 0.7178774 5.973019 
1 1 1   -4   14    1 o  261.931   5.0079  693.821   26.234  696.632   37.280  691.063   36.922  262.448   7.1023  261.413   7.0621 1.034546 10.01579 
1 1 1   -4   14    2 o  229.476   6.2453  535.639   28.652  545.234   41.217  526.668   39.856  231.430   8.9049  227.521   8.7587 3.909012 12.49053 
1 1 1   -4   14    3 o  113.987   2.7006  128.958   5.7224  134.081   10.280  126.657   6.8884  115.546   4.4483  112.428   3.0635 3.118263 5.401114 
1 1 1   -4   14    4 o  186.745   4.3666  351.612   15.377  351.215   26.600  351.811   18.846  186.419   7.1343  187.071   5.0370 -0.6522827 8.733287 
1 1 1   -4   14    5 f  107.819   2.0872  116.462   4.5006  115.548   6.3215  117.401   6.4091  107.391   2.9432  108.248   2.9604 -0.8566208 4.174481 
1 1 1   -4   14    6 o   67.399   1.4059   45.337   1.8916   43.540   2.5799   47.426   2.7816   65.959   1.9557   68.838   2.0204 -2.878479 2.811901 
1 1 1   -4   14    7 o   61.013   1.3386   37.202   1.6323   39.106   2.3574   35.449   2.2623   62.511   1.8856   59.516   1.9006 2.995022 2.677280 
1 1 1   -4   14    8 f   26.159   1.4215   6.7525   0.7333   8.5640   1.1046   5.3250   0.9805   29.253   1.8879   23.064   2.1256 6.188354 2.842983 
1 1 1   -4   14    9 o  100.919   1.9601  101.938   3.9531  104.749   5.7330   99.389   5.4581  102.242   2.8037   99.597   2.7401 2.645287 3.920298 
1 1 1   -4   14   10 f   94.442   1.8487   89.377   3.4914   88.693   4.8901   90.089   4.9863   94.075   2.5991   94.810   2.6297 -0.7350464 3.697333 
1 1 1   -4   14   11 o  119.923   2.3118  144.072   5.5345  139.072   7.5534  149.868   8.1325  117.690   3.2090  122.155   3.3288 -4.464256 4.623687 
1 1 1   -4   14   12 o  124.403   2.3955  155.494   5.9581  153.266   8.3004  157.862   8.5576  123.489   3.3608  125.317   3.4144 -1.827942 4.790910 
1 1 1   -4   14   13 o   40.663   1.2530   16.277   0.9987   15.209   1.2736   17.984   1.6095   38.966   1.6342   42.360   1.8998 -3.393818 2.505985 
1 1 1   -4   14   14 f   30.100   2.2473   0.0000   0.0000  ?   ?    9.1058   1.3528  ?   ?    30.100   2.2473      ?      ? 
1 1 1   -4   14   15 o   12.480   2.5600   1.6518   0.6857   1.9420   0.8944   1.2382   1.0679   13.546   3.3222   11.415   3.8959 2.130912 5.120089 
1 1 1   -4   14   16 o   25.267   3.9631   0.0000   0.0000  ?   ?    6.6313   2.0027  ?   ?    25.267   3.9631      ?      ? 
1 1 1   -4   14   17 o   14.578   3.1662   2.2678   0.9655   2.1311   1.1740   2.5535   1.6970   13.934   4.0013   15.223   4.9079 -1.289151 6.332303 
1 1 1   -4   14   18 f   13.793   2.9600   2.1974   0.8879   2.4078   1.1257   1.8511   1.4445   14.566   3.8180   13.020   4.5243 1.545966 5.919996 
1 1 1   -4   14   19 o   9.1591   2.7726   0.3658   0.9056   0.3865   1.2653   0.3441   1.2966   9.1582   3.9081   9.1600   3.9340 -0.1808167E-02 5.545235 
1 1 1   -4   15    1 o  106.337   2.0669  113.281   4.3955  113.005   6.1848  113.563   6.2480  106.207   2.9117  106.467   2.9343 -0.2603683 4.133745 
1 1 1   -4   15    2 o   45.905   1.7800   0.0000   0.0000  ?   ?    21.087   1.6342  ?   ?    45.905   1.7800      ?      ? 
1 1 1   -4   15    3 o  100.544   2.7843   0.0000   0.0000  ?   ?   101.264   5.5989  ?   ?   100.544   2.7843      ?      ? 
1 1 1   -4   15    4 o  141.186   3.8399  199.790   10.809  210.946   16.075  190.584   14.602  144.747   5.5529  137.625   5.3052 7.122330 7.679846 
1 1 1   -4   15    5 o  162.150   3.8483  255.584   11.263  285.118   21.639  244.610   13.191  168.173   6.4336  156.127   4.2243 12.04590 7.696521 
1 1 1   -4   15    6 o  104.425   2.0370  109.175   4.2524  106.968   5.9101  111.544   6.1232  103.333   2.8597  105.518   2.9015 -2.184662 4.073928 
1 1 1   -4   15    7 o  162.076   3.7681  266.430   11.680  272.049   14.614  256.495   19.433  164.605   4.4392  159.547   6.0900 5.058731 7.536216 
1 1 1   -4   15    8 o  119.812   2.3059  143.849   5.5227  146.840   7.9671  141.082   7.6625  121.007   3.2920  118.617   3.2299 2.390335 4.611882 
1 1 1   -4   15    9 o   98.274   1.9230   96.772   3.7791   95.950   5.2911   97.628   5.3995   97.849   2.7037   98.699   2.7353 -0.8493652 3.846027 
1 1 1   -4   15   10 o   59.261   1.3510   35.169   1.6008   36.113   2.2676   34.230   2.2602   60.055   1.8879   58.467   1.9329 1.588291 2.701922 
1 1 1   -4   15   11 o   80.533   1.6291   64.981   2.6238   65.819   3.7312   64.162   3.6904   81.046   2.3019   80.019   2.3060 1.027122 3.258279 
1 1 1   -4   15   12 o   80.705   1.6370   65.180   2.6376   63.416   3.6046   67.212   3.8696   79.537   2.2660   81.873   2.3632 -2.336868 3.274045 
1 1 1   -4   15   13 o   57.379   1.8357   33.001   2.1067   33.001   2.1067  ?   ?    57.379   1.8357  ?   ?       ?      ? 
1 1 1   -4   15   14 o   13.196   2.7363   1.8270   0.7510   1.9469   0.9219   1.5907   1.2946   13.584   3.3985   12.808   4.2895 0.7759390 5.472623 
1 1 1   -4   15   15 o   18.391   2.1361   3.5003   0.7543   3.4946   0.9829   3.5083   1.1764   18.550   2.6494   18.233   3.3514 0.3167152 4.272174 
1 1 1   -4   15   16 o   16.695   2.0764   3.0123   0.6506   3.3731   0.8430   2.4807   1.0232   18.211   2.3146   15.180   3.4480 3.030688 4.152851 
1 1 1   -4   15   17 o   14.738   3.1268   2.0056   0.9689   1.1886   1.1570   3.9237   1.7728   11.117   4.0304   18.358   4.7815 -7.240737 6.253541 
1 1 1   -4   15   18 o   7.5226   2.4774  -0.7939   0.8827  -0.5749   1.0880  -1.2155   1.5098   7.1913   3.3008   7.8540   3.6952 -0.6627569 4.954728 
1 1 1   -4   15   19 o   18.653   2.6882   4.0996   0.9873   5.5204   1.4364   2.8270   1.3594   22.256   3.2271   15.051   4.3002 7.204124 5.376420 
1 1 1   -4   16    1 o  237.070   4.5229  566.472   21.442  560.633   30.011  572.561   30.645  235.832   6.3629  238.308   6.4297 -2.475540 9.045806 
1 1 1   -4   16    2 o  288.301   5.5115  841.210   31.779  841.937   44.988  840.486   44.898  288.423   7.7990  288.179   7.7899 0.2446289 11.02297 
1 1 1   -4   16    3 o  271.115   5.1766  741.438   28.031  766.201   40.942  719.586   38.459  275.325   7.4351  266.905   7.2047 8.419861 10.35322 
1 1 1   -4   16    4 o  247.242   4.7183  615.967   23.304  634.802   33.958  599.200   32.040  250.776   6.7706  243.707   6.5734 7.068451 9.436636 
1 1 1   -4   16    5 o  334.179   6.4190  1135.36   42.867  1164.22   62.150  1109.17   59.202  338.153   9.1897  330.205   8.9645 7.948303 12.83790 
1 1 1   -4   16    6 o  131.381   3.5852  173.251   9.4098  179.506   13.714  167.686   12.935  133.609   5.1323  129.152   5.0075 4.456879 7.170456 
1 1 1   -4   16    7 o  151.070   4.1039  223.634   12.117  261.044   19.841  201.384   15.302  160.770   6.1707  141.369   5.4120 19.40060 8.207784 
1 1 1   -4   16    8 o  126.569   2.4367  159.763   6.1395  170.480   9.2373  151.282   8.2170  130.336   3.5436  122.802   3.3456 7.534081 4.873456 
1 1 1   -4   16    9 o  106.960   2.0851  114.284   4.4467  109.145   6.0103  120.498   6.6096  104.322   2.8807  109.598   3.0154 -5.276352 4.170208 
1 1 1   -4   16   10 o   54.369   1.3215   29.356   1.4292   27.377   1.9042   31.909   2.1628   52.290   1.8208   56.448   1.9158 -4.158092 2.643037 
1 1 1   -4   16   11 o  155.218   2.9834  242.761   9.2585  246.550   13.304  239.202   12.893  156.382   4.2536  154.054   4.1846 2.327805 5.966875 
1 1 1   -4   16   12 f  132.517   2.5619  174.890   6.7254  162.662   8.8109  191.959   10.410  127.078   3.4667  137.956   3.7730 -10.87836 5.123850 
1 1 1   -4   16   13 o   44.791   1.7307   19.283   1.3474   18.438   1.5435   21.989   2.7618   42.876   1.8000   46.707   2.9565 -3.831104 3.461308 
1 1 1   -4   16   14 o   60.199   1.3575   36.155   1.6208   34.336   2.1369   38.618   2.4871   58.446   1.8281   61.951   2.0073 -3.504898 2.714962 
1 1 1   -4   16   15 o   12.379   2.6163   1.4697   0.6856   1.0661   0.8548   2.1978   1.1482   10.435   3.4855   14.324   3.9027 -3.888814 5.232549 
1 1 1   -4   16   16 o   11.709   2.1059   1.2973   0.6649   2.7385   0.8853  -0.5674   1.0070   16.334   2.7099   7.0836   3.2242 9.250616 4.211746 
1 1 1   -4   16   17 o   8.0097   2.2746   0.3427   0.5707   0.6338   0.7647  -0.0234   0.8575   8.6789   3.2565   7.3405   3.1766 1.338419 4.549254 
1 1 1   -4   16   18 o   9.4207   2.8253   0.3888   0.9164   0.3995   1.2037   0.3741   1.4132   9.1759   3.8590   9.6655   4.1276 -0.4896164 5.650574 
1 1 1   -4   16   19 o   8.7308   2.6535   0.0518   0.9006   0.8649   1.1610  -1.1768   1.4271   9.9214   3.9353   7.5402   3.5607 2.381183 5.307095 
1 1 1   -4   17    1 o   61.252   1.4235   37.506   1.7428   39.103   2.5143   36.030   2.4179   62.505   2.0113   59.999   2.0150 2.506645 2.846988 
1 1 1   -4   17    2 o  100.076   1.9780  100.207   3.9556   97.736   5.4592  102.939   5.7395   98.780   2.7633  101.371   2.8309 -2.591255 3.956011 
1 1 1   -4   17    3 o   64.437   1.4528   41.520   1.8711   42.557   2.7053   40.570   2.5906   65.206   2.0744   63.667   2.0345 1.539139 2.905571 
1 1 1   -4   17    4 o   35.156   1.4723   12.255   1.0304   13.814   1.5452   11.006   1.3826   37.151   2.0797   33.161   2.0847 3.989899 2.944646 
1 1 1   -4   17    5 o   31.144   1.5664   9.6021   0.9700   11.069   1.4596   8.4412   1.2982   33.251   2.1947   29.036   2.2355 4.215172 3.132749 
1 1 1   -4   17    6 o   44.419   1.3077   19.668   1.1593   21.345   1.7010   18.213   1.5844   46.181   1.8416   42.658   1.8571 3.522629 2.615404 
1 1 1   -4   17    7 o  132.334   3.0911  178.326   7.8942  185.319   10.046  167.036   12.764  135.871   3.6968  128.798   4.9552 7.073013 6.182272 
1 1 1   -4   17    8 f  116.570   4.5672   0.0000   0.0000  ?   ?   136.835   10.648  ?   ?   116.570   4.5672      ?      ? 
1 1 1   -4   17    9 o   49.982   1.9716   25.007   1.9594   24.604   2.6231   25.516   2.9471   49.534   2.6478   50.430   2.9220 -0.8955612 3.943200 
1 1 1   -4   17   10 o   83.263   1.7078   69.457   2.8429   68.301   3.9545   70.693   4.0898   82.548   2.3953   83.977   2.4351 -1.429657 3.415700 
1 1 1   -4   17   11 o   43.445   1.4063   18.956   1.2171   19.479   1.6627   18.353   1.7862   44.096   1.8853   42.794   2.0870 1.302265 2.812503 
1 1 1   -4   17   12 o   83.001   1.7089   64.470   2.6933   55.352   3.2478   84.548   4.8195   74.274   2.1863   91.728   2.6271 -17.45346 3.417840 
1 1 1   -4   17   13 o   38.218   1.4615   14.838   1.0897   15.437   1.4111   13.952   1.7150   39.210   1.7994   37.227   2.3035 1.983067 2.923028 
1 1 1   -4   17   14 o   12.414   2.7392   1.6080   0.7726   1.9893   0.9885   1.0094   1.2388   13.681   3.5737   11.147   4.1524 2.534009 5.478478 
1 1 1   -4   17   15 o   24.780   1.6580   6.2135   0.8002   6.1443   1.0193   6.3246   1.2918   24.642   2.0681   24.918   2.5921 -0.2757816 3.316040 
1 1 1   -4   17   16 o   9.3131   2.5583   0.5739   0.7260   1.0830   0.8975  -0.3896   1.2347   10.433   3.5715   8.1936   3.6640 2.238969 5.116643 
1 1 1   -4   17   17 o   11.294   2.6607   0.2316   0.6998  -0.5391   0.7849   3.2151   1.5444   6.0411   2.7854   16.548   4.5341 -10.50661 5.321313 
1 1 1   -4   18    1 o   40.446   1.5154   16.385   1.2247   16.577   1.7014   16.179   1.7643   40.693   2.0906   40.199   2.1945 0.4941483 3.030896 
1 1 1   -4   18    2 o  273.643   5.2441  757.599   28.659  783.823   41.901  734.545   39.286  278.025   7.5354  269.260   7.2952 8.764374 10.48816 
1 1 1   -4   18    3 o  166.285   3.1861  276.175   10.542  295.159   15.903  261.291   14.081  171.324   4.6412  161.247   4.3664 10.07741 6.372297 
1 1 1   -4   18    4 o  211.513   4.0407  451.022   17.088  458.061   24.537  444.392   23.812  213.101   5.7570  209.924   5.6715 3.176971 8.081424 
1 1 1   -4   18    5 o  238.137   4.5556  572.636   21.678  587.903   31.463  558.838   29.910  241.122   6.5243  235.151   6.3598 5.970993 9.111181 
1 1 1   -4   18    6 o   36.478   1.5115   13.137   1.0905   16.262   1.6434   10.679   1.4577   40.302   2.0388   32.655   2.2320 7.646889 3.023006 
1 1 1   -4   18    7 o   46.910   1.5421   21.878   1.3981   21.425   1.7549   22.667   2.3134   46.259   1.8968   47.562   2.4320 -1.303391 3.084191 
1 1 1   -4   18    8 o   83.887   1.7142   69.884   2.8568   65.296   3.7842   75.964   4.3560   80.721   2.3440   87.053   2.5019 -6.331795 3.428412 
1 1 1   -4   18    9 o   28.762   1.8506   8.3796   1.0482   10.051   1.4818   6.7053   1.4830   31.670   2.3395   25.853   2.8681 5.816576 3.701248 
1 1 1   -4   18   10 o  148.058   3.5642  216.678   9.6479  209.487   11.427  234.525   18.003  144.210   3.9620  151.905   5.9258 -7.694443 7.128334 
1 1 1   -4   18   11 o   81.724   2.4301   66.956   3.9508   64.302   5.2791   70.336   5.9567   79.915   3.3029   83.534   3.5655 -3.618614 4.860220 
1 1 1   -4   18   12 o   42.937   1.4617   18.396   1.2390   17.828   1.6157   19.206   1.9304   42.150   1.9166   43.724   2.2075 -1.573666 2.923439 
1 1 1   -4   18   13 o   32.570   1.5713   10.681   1.0202   9.5401   1.4191   11.902   1.4676   30.761   2.3066   34.379   2.1344 -3.617764 3.142651 
1 1 1   -4   18   14 o   14.671   3.4101   2.1134   1.1451   1.6540   1.4720   2.8175   1.8223   13.103   4.5659   16.240   5.0664 -3.136273 6.820298 
1 1 1   -4   18   15 o   21.301   2.0804   4.5424   0.8737   5.6875   1.3696   3.7565   1.1345   23.508   2.9130   19.094   2.9709 4.413919 4.160735 
1 1 1   -4   18   16 o   21.997   1.9174   5.1298   0.7897   5.3376   0.9740   4.7310   1.3492   22.822   2.1340   21.173   3.1860 1.648834 3.834707 
1 1 1   -4   18   17 o   7.2319   2.2739  -0.1885   0.6675   0.0561   0.8861  -0.5096   1.0151   7.4759   3.2321   6.9878   3.1994 0.4880910 4.547777 
1 1 1   -4   18   18 o   12.552   3.2347   1.8659   1.0535   1.6892   1.4383   2.0705   1.5475   12.095   4.4805   13.009   4.6666 -0.9132948 6.469313 
1 1 1   -4   19    1 o  253.968   4.8674  653.026   24.719  659.877   35.342  646.464   34.586  255.254   6.9229  252.683   6.8438 2.571213 9.734702 
1 1 1   -4   19    2 f  110.990   2.1940  123.203   4.8605  128.033   7.1508  119.055   6.6266  113.001   3.1641  108.978   3.0403 4.023079 4.388033 
1 1 1   -4   19    3 o  103.550   2.5500  106.900   4.9177  105.689   5.9385  109.542   8.7726  102.688   2.8915  104.411   4.2010 -1.723259 5.099945 
1 1 1   -4   19    4 f  100.314   2.0071  100.818   4.0256  102.454   5.7820   99.279   5.6082  101.101   2.8595   99.526   2.8174 1.575150 4.014301 
1 1 1   -4   19    5 o  129.462   2.5103  167.572   6.4802  176.761   9.6278  159.962   8.7619  132.683   3.6281  126.242   3.4703 6.440849 5.020595 
1 1 1   -4   19    6 o  103.903   2.0521  107.825   4.2514  113.887   6.3179  102.807   5.7474  106.554   2.9646  101.251   2.8382 5.302750 4.104167 
1 1 1   -4   19    7 o   77.632   1.9988   58.277   2.8374   55.322   3.3476   65.818   5.3471   74.306   2.2526   80.957   3.3024 -6.651733 3.997533 
1 1 1   -4   19    8 o   72.549   2.1939   52.730   3.1832   52.730   3.1832  ?   ?    72.549   2.1939  ?   ?       ?      ? 
1 1 1   -4   19    9 o   35.844   1.8785   12.869   1.3466   12.869   1.3466  ?   ?    35.844   1.8785  ?   ?       ?      ? 
1 1 1   -4   19   10 o   96.374   2.7271   93.599   5.2522   91.347   7.2533   96.081   7.6153   95.167   3.8108   97.582   3.9020 -2.414902 5.454183 
1 1 1   -4   19   11 o   17.714   3.6876   3.2836   1.3972   3.6266   1.8560   2.8351   2.1225   18.539   4.9221   16.888   5.4924 1.651243 7.375184 
1 1 1   -4   19   12 o   33.998   1.6209   11.581   1.0864   11.293   1.4136   11.996   1.6980   33.504   2.1095   34.492   2.4614 -0.9886742 3.241737 
1 1 1   -4   19   13 o   31.018   2.3705   10.065   1.4120   10.781   1.8050   8.9366   2.2667   32.582   2.7699   29.455   3.8477 3.126657 4.740992 
1 1 1   -4   19   14 o   23.006   1.9889   5.3137   0.8876   5.0478   1.1142   5.7756   1.4684   22.282   2.5003   23.730   3.0939 -1.448692 3.977844 
1 1 1   -4   19   15 o   29.730   1.5483   9.3025   0.8884   11.411   1.2158   6.8876   1.3012   33.552   1.8118   25.908   2.5112 7.644230 3.096534 
1 1 1   -4   19   16 o   11.920   2.7714   1.4564   0.7493   1.1205   0.9436   2.0301   1.2330   10.473   3.6550   13.367   4.1670 -2.894441 5.542824 
1 1 1   -4   19   17 o   10.200   2.5370   0.7542   0.6840   0.0149   0.8616   2.0143   1.1250   7.3031   3.1727   13.097   3.9598 -5.793667 5.074064 
1 1 1   -4   19   18 o   8.5307   2.4150   0.5506   0.6247   0.4930   0.8666   0.6129   0.9015   8.3321   3.3638   8.7294   3.4660 -0.3972988 4.829943 
1 1 1   -4   20    1 o   59.642   3.0663   35.678   3.6576   35.678   3.6576  ?   ?    59.642   3.0663  ?   ?       ?      ? 
1 1 1   -4   20    2 o   41.700   1.9398   17.339   1.4698   17.650   2.7355   17.212   1.7427   41.941   3.2610   41.458   2.1017 0.4831619 3.879643 
1 1 1   -4   20    3 o  113.109   4.4962  128.789   10.171  128.789   10.171  ?   ?   113.109   4.4962  ?   ?       ?      ? 
1 1 1   -4   20    4 o  155.607   4.2578  244.874   13.236  251.761   19.278  238.733   18.204  157.644   6.1145  153.571   5.9270 4.073090 8.515648 
1 1 1   -4   20    5 o  129.829   3.5665  170.038   9.2570  166.572   12.873  173.751   13.321  128.467   5.0101  131.190   5.0771 -2.722916 7.132928 
1 1 1   -4   20    6 o  107.791   2.9967  116.990   6.4597  115.390   9.0666  118.640   9.2059  107.043   4.2350  108.538   4.2408 -1.495537 5.993338 
1 1 1   -4   20    7 o   77.811   2.3310   60.673   3.6276   60.673   3.6276  ?   ?    77.811   2.3310  ?   ?       ?      ? 
1 1 1   -4   20    8 o  100.807   2.8480  101.999   5.7420  101.999   5.7420  ?   ?   100.807   2.8480  ?   ?       ?      ? 
1 1 1   -4   20    9 o   58.570   1.4827   34.402   1.7361   35.571   2.4522   33.228   2.4581   59.571   2.0582   57.570   2.1349 2.000626 2.965483 
1 1 1   -4   20   10 o   70.855   1.5811   50.386   2.2398   52.139   3.1781   48.656   3.1571   72.083   2.2044   69.627   2.2672 2.456314 3.162219 
1 1 1   -4   20   11 o   44.885   1.4381   19.885   1.2731   18.237   1.6439   22.355   2.0123   42.613   1.9289   47.157   2.1336 -4.544613 2.876227 
1 1 1   -4   20   12 o   33.658   1.6463   10.949   1.0711   9.7020   1.3252   13.298   1.8189   31.034   2.1351   36.283   2.5066 -5.248629 3.292614 
1 1 1   -4   20   13 o   37.638   1.4738   14.159   1.0855   13.595   1.3860   15.055   1.7459   36.713   1.8876   38.562   2.2638 -1.848862 2.947543 
1 1 1   -4   20   14 o   20.282   3.1564   4.8171   1.2300   5.6597   1.5327   3.2924   2.0618   23.361   3.2804   17.204   5.3935 6.156652 6.312741 
1 1 1   -4   20   15 o   14.587   2.9722   2.2892   0.9794   3.5802   1.4321   1.1549   1.3424   17.811   4.1021   11.363   4.3020 6.448085 5.944303 
1 1 1   -4   20   16 o   21.271   1.9526   4.9036   0.8083   5.4631   1.0740   4.1726   1.2276   22.871   2.3479   19.671   3.1205 3.200851 3.905158 
1 1 1   -4   20   17 o   9.2039   2.5486   0.7178   0.7113   1.1143   0.9060   0.0809   1.1484   10.118   3.5766   8.2895   3.6318 1.828765 5.097229 
1 1 1   -4   21    1 o  240.917   6.6754  600.133   32.164  603.409   45.673  596.911   45.302  241.558   9.4539  240.277   9.4271 1.281738 13.35088 
1 1 1   -4   21    2 o  139.703   5.4688  197.392   15.280  197.392   15.280  ?   ?   139.703   5.4688  ?   ?       ?      ? 
1 1 1   -4   21    3 o  116.963   2.8697  133.199   6.0811  148.284   11.604  127.488   7.1400  121.234   4.7858  112.691   3.1679 8.542717 5.739302 
1 1 1   -4   21    4 o  219.880   4.2293  489.631   18.580  476.955   25.588  503.769   27.023  216.916   5.8980  222.844   6.0631 -5.928726 8.458631 
1 1 1   -4   21    5 o   69.709   1.6382   48.668   2.2813   48.209   3.1444   49.179   3.3148   69.365   2.2666   70.053   2.3659 -0.6883469 3.276418 
1 1 1   -4   21    6 o  115.917   2.2863  134.649   5.2910  130.204   7.2269  139.785   7.7676  113.869   3.1733  117.965   3.2923 -4.096382 4.572697 
1 1 1   -4   21    7 o   32.204   2.3557   10.606   1.4907   8.9738   2.2038   11.982   2.0240   29.862   3.6900   34.547   2.9294 -4.684559 4.711452 
1 1 1   -4   21    8 o   32.128   1.8205   10.155   1.1573   8.9552   1.5091   11.869   1.8033   29.871   2.5260   34.384   2.6223 -4.513157 3.641028 
1 1 1   -4   21    9 o   69.920   1.5746   47.535   2.1539   42.240   2.7232   56.383   3.5200   64.894   2.0982   74.946   2.3484 -10.05204 3.149150 
1 1 1   -4   21   10 o   21.106   2.5548   4.5685   1.0360   4.4919   1.3440   4.6806   1.6261   21.084   3.1873   21.129   3.9937 -0.4496956E-01 5.109642 
1 1 1   -4   21   11 o   52.148   1.4173   27.325   1.4703   27.022   1.9748   27.702   2.2025   51.840   1.9047   52.457   2.0993 -0.6174965 2.834612 
1 1 1   -4   21   12 o   52.171   1.8406   27.372   1.6857   27.064   1.9566   28.261   3.3203   51.803   1.8885   52.540   3.1598 -0.7365913 3.681152 
1 1 1   -4   21   13 o   13.404   2.9864   1.9104   0.8904   2.1162   1.1211   1.5587   1.4655   14.010   3.8737   12.797   4.5462 1.213347 5.972759 
1 1 1   -4   21   14 o   42.291   1.6364   18.447   1.3691   17.112   2.0454   19.530   1.8428   40.811   2.5059   43.771   2.1051 -2.960415 3.272779 
1 1 1   -4   21   15 o   9.4101   2.8218  -0.3918   1.0264   1.3213   1.5023  -1.8916   1.4056   11.851   4.5322   6.9693   3.3631 4.881752 5.643690 
1 1 1   -4   21   16 o   17.068   3.4750   3.7171   1.2440   3.9268   1.5652   3.3574   2.0500   18.031   4.3779   16.104   5.3979 1.926624 6.950017 
1 1 1   -4   21   17 o   10.169   2.7830   0.9473   0.7870   0.7719   0.9984   1.2352   1.2792   9.3779   3.6699   10.961   4.1849 -1.583175 5.566099 
1 1 1   -4   22    1 o   40.685   1.9855   15.937   1.5820   12.615   2.0252   21.138   2.5337   35.461   2.8555   45.908   2.7596 -10.44638 3.971053 
1 1 1   -4   22    2 o  138.825   2.7131  192.473   7.4912  181.798   9.9810  206.244   11.336  134.473   3.7112  143.177   3.9588 -8.703766 5.426272 
1 1 1   -4   22    3 o   52.878   2.4732   27.768   2.5546   26.640   3.2491   29.595   4.1341   51.512   3.1538   54.245   3.8106 -2.732883 4.946414 
1 1 1   -4   22    4 o   79.226   2.5376   62.444   3.9677   59.258   5.1522   67.087   6.2198   76.796   3.3544   81.656   3.8085 -4.859688 5.075140 
1 1 1   -4   22    5 o   59.171   1.5896   34.886   1.8725   33.064   2.5075   37.183   2.8154   57.439   2.1828   60.903   2.3114 -3.464649 3.179168 
1 1 1   -4   22    6 o  132.453   2.5873  174.971   6.8052  164.026   9.0016  189.571   10.396  127.693   3.5247  137.213   3.7884 -9.520279 5.174505 
1 1 1   -4   22    7 o  155.545   3.6778  249.723   11.134  227.036   17.431  265.358   14.470  149.158   5.8431  161.931   4.4681 -12.77353 7.355609 
1 1 1   -4   22    8 o   81.043   1.7476   65.253   2.8043   61.285   3.6713   70.812   4.3450   78.134   2.3494   83.953   2.5877 -5.819336 3.495136 
1 1 1   -4   22    9 o   35.098   1.7327   12.088   1.1804   11.213   1.4772   13.633   1.9635   33.404   2.2110   36.792   2.6685 -3.387302 3.465455 
1 1 1   -4   22   10 o   14.548   3.1687   1.9369   1.0201   1.1745   1.2866   3.2280   1.6742   11.708   4.2495   17.387   4.7016 -5.678865 6.337445 
1 1 1   -4   22   11 o   29.581   1.8135   9.0084   1.0405   9.5134   1.3418   8.2464   1.6481   30.692   2.1859   28.470   2.8944 2.221821 3.627071 
1 1 1   -4   22   12 o   32.212   1.7737   10.775   1.0839   11.370   1.3582   9.7303   1.7988   33.551   2.0241   30.873   2.9131 2.677578 3.547337 
1 1 1   -4   22   13 o   16.931   2.8451   3.0460   0.9163   2.7921   1.1333   3.5252   1.5571   16.037   3.6193   17.824   4.3909 -1.787312 5.690252 
1 1 1   -4   22   14 o   15.808   3.1597   2.7506   1.0948   4.0877   1.6208   1.6287   1.4847   18.937   4.3659   12.680   4.5687 6.257802 6.319364 
1 1 1   -4   22   15 o   14.023   3.2550   2.3498   1.0540   2.4096   1.5082   2.2926   1.4736   14.169   4.6299   13.876   4.5765 0.2933130 6.510058 
1 1 1   -4   22   16 o   15.378   2.8860   2.9064   0.8940   2.9237   1.1587   2.8811   1.4055   15.644   3.7469   15.112   4.3906 0.5320387 5.772071 
1 1 1   -4   23    1 o  116.158   2.3344  133.558   5.3608  122.955   6.9717  148.896   8.3849  110.630   3.1509  121.687   3.4453 -11.05747 4.668863 
1 1 1   -4   23    2 o  114.477   2.3013  130.479   5.2308  122.232   6.9142  141.515   7.9986  110.307   3.1341  118.647   3.3707 -8.340195 4.602666 
1 1 1   -4   23    3 o   30.896   2.5400   9.5099   1.5357   7.0400   2.0658   12.561   2.2959   26.438   3.9068   35.354   3.2471 -8.915594 5.079983 
1 1 1   -4   23    4 o   41.943   1.8146   17.577   1.5157   16.914   2.0368   18.401   2.2692   41.063   2.4800   42.822   2.6495 -1.758846 3.629122 
1 1 1   -4   23    5 o  103.907   2.1067  107.271   4.3378   99.905   5.6901  117.494   6.7029   99.718   2.8531  108.095   3.1005 -8.376717 4.213422 
1 1 1   -4   23    6 o   53.531   2.5265   28.545   2.6256   27.519   3.3079   30.294   4.3167   52.292   3.1629   54.770   3.9408 -2.478168 5.053096 
1 1 1   -4   23    7 o   47.340   4.4775   0.0000   0.0000  ?   ?    22.750   4.2393  ?   ?    47.340   4.4775      ?      ? 
1 1 1   -4   23    8 o   43.723   1.7021   18.919   1.4510   17.905   1.8352   20.611   2.3700   42.209   2.1740   45.236   2.6195 -3.027367 3.404127 
1 1 1   -4   23    9 o   49.104   1.5291   23.314   1.4591   20.488   1.8202   28.394   2.4404   45.128   2.0167   53.079   2.2989 -7.950527 3.058103 
1 1 1   -4   23   10 o   33.866   1.7951   11.985   1.1664   13.294   1.5079   10.035   1.8405   36.312   2.0763   31.421   2.9288 4.890959 3.590153 
1 1 1   -4   23   11 o   23.842   2.2663   5.5764   1.0145   3.8729   1.2917   8.3189   1.6390   19.120   3.5089   28.563   2.8690 -9.442804 4.532507 
1 1 1   -4   23   12 o   8.4184   2.7600  -1.2024   1.1151  -0.9642   1.5388  -1.4658   1.6181   8.5641   3.9287   8.2727   3.8775 0.2914515 5.519937 
1 1 1   -4   23   13 o   12.212   3.1838   1.1292   1.1041  -0.0231   1.5014   2.4862   1.6293   9.5637   4.1716   14.861   4.8109 -5.297534 6.367632 
1 1 1   -4   23   14 o   28.090   2.1692   8.1545   1.2016   10.196   1.8811   6.7472   1.5617   30.997   3.0343   25.183   3.1008 5.813761 4.338419 
1 1 1   -4   23   15 o   9.8901   2.8936   0.4447   0.9805  -0.4066   1.3770   1.3202   1.3964   8.3578   3.7951   11.422   4.3691 -3.064569 5.787254 
1 1 1   -4   23   16 o   25.333   3.0321   7.4921   1.4856   6.5354   1.9105   8.9552   2.3626   23.269   4.2642   27.398   4.3117 -4.128729 6.064165 
1 1 1   -4   24    1 o  101.225   2.1119  102.896   4.2681  100.892   5.8406  105.192   6.2523  100.183   2.9150  102.268   3.0568 -2.085777 4.223889 
1 1 1   -4   24    2 o   97.176   2.0250   94.380   3.9171   89.815   5.2433  100.146   5.8924   94.547   2.7729   99.805   2.9520 -5.258095 4.050047 
1 1 1   -4   24    3 o   57.692   1.6977   32.973   1.9441   30.006   2.5642   36.985   2.9817   54.684   2.3446   60.701   2.4560 -6.016956 3.395459 
1 1 1   -4   24    4 o   14.664   3.5702   1.9805   1.2708   1.7602   1.7495   2.2265   1.8490   14.069   4.9704   15.258   5.1264 -1.189708 7.140363 
1 1 1   -4   24    5 o   55.557   1.6311   30.551   1.7900   28.407   2.3242   33.678   2.8065   53.205   2.1841   57.909   2.4232 -4.703541 3.262295 
1 1 1   -4   24    6 o  148.292   2.9094  220.159   8.5344  203.829   11.125  243.514   13.304  141.801   3.9227  154.783   4.2978 -12.98143 5.818817 
1 1 1   -4   24    7 o   69.731   2.0498   49.561   2.7892   46.942   4.3941   51.328   3.6097   68.091   3.2266   71.371   2.5289 -3.279716 4.099529 
1 1 1   -4   24    8 o   29.866   2.3126   9.5978   1.2991   11.940   1.7299   6.5689   1.9673   34.390   2.5152   25.343   3.8815 9.047043 4.625145 
1 1 1   -4   24    9 o   25.495   3.2558   7.5055   1.1804   7.8254   1.2966   5.9567   2.8527   27.828   2.3296   23.163   6.0807 4.665005 6.511636 
1 1 1   -4   24   10 f   11.960   3.6271  -0.3194   1.4576  -1.0574   1.7434   1.3943   2.6569   9.2070   4.2060   14.713   5.9104 -5.505518 7.254177 
1 1 1   -4   24   11 o   9.6799   2.9154   0.1016   1.0031   0.6330   1.2360  -0.9238   1.7170   10.158   4.0505   9.2020   4.1942 0.9557276 5.830784 
1 1 1   -4   24   12 f   26.629   2.0706   7.1563   1.0459   6.7354   1.2743   8.0253   1.8309   25.599   2.4889   27.658   3.3099 -2.058239 4.141215 
1 1 1   -4   24   13 f   13.320   5.5353   0.0000   0.0000  ?   ?    1.2792   2.4300  ?   ?    13.320   5.5353      ?      ? 
1 1 1   -4   24   14 o   9.9215   4.2167   0.0000   0.0000  ?   ?    0.4763   1.4625  ?   ?    9.9215   4.2167      ?      ? 
1 1 1   -4   24   15 o   20.681   3.0348   5.2786   1.2011   5.1553   1.8548   5.3676   1.5762   20.076   4.6979   21.286   3.8433 -1.209543 6.069692 
1 1 1   -4   25    1 o   45.250   1.8791   20.051   1.6734   17.688   2.1450   23.726   2.6747   41.943   2.5571   48.557   2.7542 -6.613991 3.758230 
1 1 1   -4   25    2 o  128.137   2.5615  165.153   6.5378  157.389   8.7837  174.796   9.7897  124.816   3.5187  131.457   3.7235 -6.641296 5.123052 
1 1 1   -4   25    3 o  118.515   2.3866  140.923   5.6261  133.481   7.5022  150.486   8.5047  115.001   3.2618  122.028   3.4847 -7.026314 4.773111 
1 1 1   -4   25    4 o   81.543   1.8342   66.956   2.9873   67.435   4.1274   66.428   4.3292   81.864   2.5209   81.221   2.6650 0.6433182 3.668421 
1 1 1   -4   25    5 o   38.844   1.8237   15.116   1.3931   14.731   1.8017   15.689   2.1967   38.257   2.3548   39.431   2.7854 -1.174686 3.647393 
1 1 1   -4   25    6 o   46.941   1.7159   21.580   1.5783   19.241   2.0025   25.415   2.5643   43.702   2.2911   50.181   2.5550 -6.479500 3.431806 
1 1 1   -4   25    7 o   40.377   2.2893   17.087   1.7454   10.663   2.4480   23.730   2.4894   32.291   3.7905   48.462   2.5684 -16.17055 4.578682 
1 1 1   -4   25    8 o   45.119   1.6771   19.897   1.4743   17.698   1.8491   23.733   2.4425   41.850   2.2092   48.387   2.5240 -6.536270 3.354240 
1 1 1   -4   25    9 o   33.575   2.0489   10.846   1.1607   10.321   1.3110   12.752   2.4966   31.965   2.0506   35.184   3.5478 -3.219034 4.097822 
1 1 1   -4   25   10 o   10.445   3.2933  -0.5185   1.3961   0.0633   1.7691  -1.4791   2.2731   10.650   4.5851   10.241   4.7288 0.4089231 6.586679 
1 1 1   -4   25   11 o   6.8951   3.2571  -1.2915   1.1952  -1.2915   1.1952  ?   ?    6.8951   3.2571  ?   ?       ?      ? 
1 1 1   -4   25   12 o   20.588   3.3777   3.2300   1.0570   2.4049   1.1378   8.4230   2.8546   14.655   3.8370   26.521   5.5599 -11.86597 6.755350 
1 1 1   -4   25   13 o   10.571   3.4132  -0.6793   1.4992  -1.3179   1.8282   0.6316   2.6194   8.7157   4.0917   12.427   5.4643 -3.710957 6.826459 
1 1 1   -4   25   14 o   25.262   2.4041   7.1199   1.2081   7.6246   1.8251   6.7263   1.6117   25.958   3.5154   24.566   3.2804 1.391819 4.808225 
1 1 1   -4   25   15 o   11.969   3.3115   1.5670   1.1435   1.7412   1.7186   1.4286   1.5318   12.358   4.8193   11.580   4.5429 0.7777691 6.622952 
1 1 1   -4   26    1 o   15.794   3.9037   2.3204   1.5044   2.0911   1.9621   2.6475   2.3434   14.982   5.2666   16.606   5.7634 -1.624673 7.807300 
1 1 1   -4   26    2 o   47.194   2.7724   24.457   2.1018   25.846   2.3943   19.792   4.3879   50.646   2.3638   43.742   5.0157 6.904202 5.544772 
1 1 1   -4   26    3 o   35.911   2.1467   13.131   1.5120   13.424   1.9683   12.710   2.3617   36.451   2.6999   35.372   3.3384 1.078770 4.293489 
1 1 1   -4   26    4 o   11.139   3.1130   0.6191   1.0906   1.4201   1.3622  -0.8105   1.8199   12.460   4.3875   9.8185   4.4175 2.641668 6.226070 
1 1 1   -4   26    5 o   31.177   2.7317   9.8815   1.6836   9.5277   2.2026   10.379   2.6111   30.556   3.6042   31.797   4.1058 -1.240704 5.463326 
1 1 1   -4   26    6 o   20.815   3.8614   4.6710   1.6178   4.1651   2.1392   5.3471   2.4727   19.562   5.3257   22.068   5.5929 -2.506542 7.722886 
1 1 1   -4   26    7 o   10.815   3.1653   0.4749   1.0848   0.6512   1.3407   0.1405   1.8464   10.560   4.2161   11.071   4.7225 -0.5111685 6.330664 
1 1 1   -4   26    8 o   22.723   2.7351   5.0264   1.1693   3.3303   1.4640   8.0151   1.9434   17.539   4.2188   27.906   3.4820 -10.36697 5.470129 
1 1 1   -4   26    9 o   12.172   3.2645   1.2424   1.0836   1.4537   1.3605   0.8756   1.7923   12.338   4.3805   12.006   4.8414 0.3318777 6.529048 
1 1 1   -4   26   10 o   28.211   1.9907   7.7337   1.0859   6.4007   1.3422   10.260   1.8477   24.936   2.6913   31.486   2.9341 -6.550161 3.981483 
1 1 1   -4   26   11 o   11.672   3.4732   0.8238   1.1689   1.0527   1.2820  -0.3047   2.8462   11.013   4.1939   12.332   5.5375 -1.319481 6.946410 
1 1 1   -4   26   12 o   14.282   3.4279   2.3174   1.1197   2.4056   1.3302   2.1029   2.0742   14.457   4.2928   14.107   5.3456 0.3502464 6.855888 
1 1 1   -4   26   13 o   8.1167   2.6886  -1.1833   1.1247  -0.3226   1.4566  -2.4541   1.7698   8.6906   3.9287   7.5427   3.6716 1.147949 5.377301 
1 1 1   -4   26   14 o   9.4887   3.0259  -0.3602   1.1962   0.6789   1.9099  -1.0309   1.5344   10.969   4.7437   8.0086   3.7577 2.960322 6.051703 
1 1 1   -4   27    1 o   9.3873   3.3084  -5.3759   1.9750  -4.0722   2.2082 -10.5891   4.4157   8.2240   4.0220   10.551   5.2542 -2.326636 6.616860 
1 1 1   -4   27    2 o   7.7437   3.8528   0.0000   0.0000  ?   ?   -5.7392   2.3474  ?   ?    7.7437   3.8528      ?      ? 
1 1 1   -4   27    3 o   12.440   3.5275  -0.0264   1.4101  -1.4546   1.7783   2.3932   2.3145   8.9286   4.1456   15.951   5.7086 -7.022248 7.055050 
1 1 1   -4   27    4 o   38.539   1.8889   14.814   1.4042   14.111   1.7489   16.090   2.3559   37.343   2.3416   39.734   2.9646 -2.391167 3.777806 
1 1 1   -4   27    5 o   11.149   3.3289   0.2983   1.1995   0.2440   1.4517   0.4150   2.1292   10.105   4.2432   12.193   5.1303 -2.088099 6.657750 
1 1 1   -4   27    6 o   51.124   1.6234   26.341   1.6287   25.834   2.1002   27.107   2.5798   50.567   2.0766   51.681   2.4959 -1.113926 3.246835 
1 1 1   -4   27    7 o   33.966   1.9507   11.130   1.2802   9.3865   1.5799   14.464   2.1846   30.347   2.6030   37.585   2.9062 -7.237476 3.901477 
1 1 1   -4   27    8 o   12.205   3.3390   1.1832   1.1370   1.3886   1.4030   0.7903   1.9406   12.238   4.4381   12.171   4.9898 0.6668568E-01 6.677938 
1 1 1   -4   27    9 o   46.279   1.5713   21.133   1.4164   18.825   1.7757   25.171   2.3483   42.990   2.0653   49.568   2.3687 -6.578201 3.142658 
1 1 1   -4   27   10 o   33.356   1.7798   11.216   1.1465   10.438   1.4253   12.641   1.9298   31.877   2.2356   34.834   2.7701 -2.956938 3.559681 
1 1 1   -4   27   11 o   22.744   3.1517   5.9918   1.3904   6.5725   1.8687   5.2717   2.0810   24.518   3.8108   20.970   5.0209 3.548601 6.303353 
1 1 1   -4   27   12 o   11.595   3.2701   1.2532   1.1226   1.5838   1.3260   0.4165   2.1092   12.001   4.3183   11.189   4.9118 0.8119316 6.540184 
1 1 1   -4   27   13 o   13.730   3.4040   2.3974   1.1577   2.5888   1.4990   2.1144   1.8226   14.277   4.6138   13.182   5.0063 1.094617 6.808095 
1 1 1   -4   28    1 f   51.347   1.7416   26.666   1.7637   26.261   2.3029   27.239   2.7430   50.936   2.2606   51.758   2.6499 -0.8225327 3.483122 
1 1 1   -4   28    2 o   11.614   3.5539  -0.5051   1.6212   1.0509   2.1980  -2.3618   2.4011   13.316   5.3648   9.9126   4.6626 3.403289 7.107809 
1 1 1   -4   28    3 o   63.033   2.6282   38.834   3.0645   35.555   3.6297   46.973   5.7185   58.966   3.0778   67.100   4.2611 -8.134438 5.256460 
1 1 1   -4   28    4 o   67.183   2.5585   45.204   3.2950   41.960   4.0537   51.522   5.6566   63.984   3.1677   70.382   4.0185 -6.397125 5.116902 
1 1 1   -4   28    5 o   13.212   3.3286   1.6371   1.1717   2.3825   1.4647   0.3124   1.9525   14.889   4.5217   11.534   4.8858 3.354842 6.657136 
1 1 1   -4   28    6 o   22.224   2.8930   5.1613   1.2014   4.6012   1.4979   6.1715   2.0117   20.681   3.7603   23.767   4.3975 -3.085649 5.786037 
1 1 1   -4   28    7 o   37.439   1.8638   13.349   1.3354   11.017   1.6248   18.204   2.3444   32.819   2.4754   42.060   2.7869 -9.241497 3.727575 
1 1 1   -4   28    8 o   12.188   3.3526   1.2587   1.1468   1.3363   1.4314   1.1196   1.9162   11.970   4.4626   12.406   5.0045 -0.4360495 6.705265 
1 1 1   -4   28    9 o   22.099   2.7808   5.3100   1.1716   5.0947   1.4924   5.6557   1.8913   21.873   3.4114   22.324   4.3924 -0.4513035 5.561585 
1 1 1   -4   28   10 o   36.020   1.8211   12.974   1.2626   11.604   1.5545   15.629   2.1643   33.483   2.3214   38.557   2.8066 -5.074551 3.642231 
1 1 1   -4   28   11 o   9.6098   3.0561  -0.1030   1.1418   0.0241   1.3520  -0.4190   2.1318   8.9380   3.9281   10.282   4.6828 -1.343564 6.112166 
1 1 1   -4   28   12 o   11.602   3.1723   1.3596   1.1264   2.2113   1.4772   0.1763   1.7410   13.312   4.5801   9.8917   4.3905 3.420111 6.344581 
1 1 1   -4   28   13 o   8.4462   2.7809  -0.6561   1.1449  -0.2317   1.4936  -1.2608   1.7829   8.6291   3.9274   8.2632   3.9383 0.3659210 5.561867 
1 1 1   -4   29    1 o   37.220   2.1119   13.762   1.5144   12.500   1.8697   16.169   2.5820   34.936   2.6759   39.505   3.2679 -4.569660 4.223720 
1 1 1   -4   29    2 o   22.231   3.4939   5.4109   1.4698   5.0872   1.8402   5.9815   2.4429   21.516   4.4281   22.947   5.4057 -1.431459 6.987780 
1 1 1   -4   29    3 o   12.047   3.4633   0.8437   1.3062   1.3220   1.6170  -0.0544   2.2158   12.478   4.7224   11.616   5.0672 0.8621511 6.926599 
1 1 1   -4   29    4 o   45.253   1.7471   20.688   1.5361   19.958   1.9389   21.917   2.5173   44.298   2.1884   46.208   2.7239 -1.910339 3.494130 
1 1 1   -4   29    5 o   19.737   2.9859   5.0825   1.2729   7.4939   1.5937   0.8337   2.1154   26.925   2.9595   12.550   5.1868 14.37437 5.971724 
1 1 1   -4   29    6 o   8.8188   2.8308  -0.6127   1.0621  -0.5586   1.3685  -0.6947   1.6843   8.4023   3.8027   9.2353   4.1945 -0.8329611 5.661685 
1 1 1   -4   29    7 o   15.318   4.4451   0.3757   1.8943  -1.0215   2.1320   5.6133   4.1279   10.053   4.6170   20.583   7.5973 -10.52997 8.890199 
1 1 1   -4   29    8 o   15.332   4.4038   2.3273   1.8855   2.3948   2.1255   2.0782   4.0846   14.694   5.4461   15.969   6.9221 -1.274669 8.807660 
1 1 1   -4   29    9 o   10.756   3.2796   0.4267   1.2463   0.4134   1.5656   0.4496   2.0594   10.202   4.3501   11.311   4.9092 -1.108818 6.559243 
1 1 1   -4   29   10 o   14.824   3.0832   2.7886   1.2413   4.4499   1.5198  -0.5396   2.1511   19.467   4.0388   10.181   4.6598 9.286248 6.166440 
1 1 1   -4   29   11 o   26.308   2.5817   7.5737   1.2892   6.7876   1.5640   9.2403   2.2772   24.705   3.1653   27.910   4.0795 -3.205204 5.163438 
1 1 1   -4   29   12 o   7.6284   2.6447  -2.7265   1.2487  -3.6021   1.5540  -1.1309   2.0978   6.0878   3.0436   9.1689   4.3260 -3.081148 5.289422 
1 1 1   -4   30    1 o   32.516   2.4379   10.824   1.5364   9.7599   1.9130   12.756   2.5785   30.500   3.1362   34.533   3.7334 -4.032921 4.875813 
1 1 1   -4   30    2 o   13.032   3.4807   0.5808   1.3554  -1.0951   1.7039   3.4685   2.2366   8.8283   4.0832   17.235   5.6382 -8.407141 6.961405 
1 1 1   -4   30    3 o   16.030   3.7364   2.6537   1.3230   2.0051   1.6010   4.0507   2.3496   13.704   4.7630   18.357   5.7582 -4.652947 7.472827 
1 1 1   -4   30    4 o   24.978   2.8051   6.4682   1.3429   5.7593   1.6445   7.8874   2.3268   23.218   3.5415   26.738   4.3510 -3.520565 5.610130 
1 1 1   -4   30    5 o   29.331   2.3992   8.5290   1.3482   7.1208   1.6428   11.433   2.3591   25.988   3.1608   32.674   3.6101 -6.686361 4.798310 
1 1 1   -4   30    6 o   30.172   2.4432   9.4619   1.3983   8.7937   1.7018   10.850   2.4532   28.875   2.9469   31.469   3.8979 -2.593367 4.886498 
1 1 1   -4   30    7 o   31.205   2.3425   10.059   1.3956   9.2510   1.7077   11.683   2.4217   29.636   2.8811   32.774   3.6945 -3.138531 4.685069 
1 1 1   -4   30    8 o   18.300   3.5981   4.0404   1.3056   3.3944   1.5944   5.3551   2.2746   16.525   4.6368   20.075   5.5033 -3.550383 7.196247 
1 1 1   -4   30    9 f   7.8306   2.7437  -2.8443   1.3500  -2.2618   1.5375  -4.8056   2.8212   6.9766   3.4007   8.6846   4.3065 -1.707966 5.487338 
1 1 1   -4   30   10 o   7.2015   3.6322  -6.4673   2.4709  -6.4673   2.4709  ?   ?    7.2015   3.6322  ?   ?       ?      ? 
1 1 1   -4   30   11 o   9.5143   3.2141  -1.5447   1.7296  -0.7266   2.2490  -2.7293   2.7061   9.7890   4.5852   9.2396   4.5052 0.5493536 6.428147 
1 1 1   -4   31    1 o   17.232   3.3325   3.7970   1.4397   5.8123   1.8046   0.2677   2.3881   22.599   4.1474   11.864   5.2173 10.73476 6.664914 
1 1 1   -4   31    2 o   14.857   3.7736   2.5353   1.4087   2.7804   1.7291   2.0514   2.4293   15.356   4.9545   14.358   5.6933 0.9978733 7.547191 
1 1 1   -4   31    3 o   8.3122   2.8377  -2.3024   1.3473  -2.3328   1.6905  -2.2494   2.2304   7.5287   3.6434   9.0956   4.3516 -1.566830 5.675415 
1 1 1   -4   31    4 o   12.664   3.6369   1.2054   1.3551   0.9181   1.6365   1.8321   2.4169   11.320   4.6017   14.008   5.6331 -2.687789 7.273722 
1 1 1   -4   31    5 o   15.771   3.8891   2.2070   1.3238   1.3909   1.5014   5.0563   2.8054   11.990   4.5467   19.553   6.3111 -7.562741 7.778281 
1 1 1   -4   31    6 o   15.986   4.2398   2.7581   1.8785   0.9484   2.3598   5.8887   3.1037   12.186   5.2716   19.786   6.6417 -7.599439 8.479540 
1 1 1   -4   31    7 o   11.007   3.5703  -0.4566   1.7522  -0.7256   2.2688  -0.0588   2.7584   10.248   4.7289   11.766   5.3504 -1.518685 7.140685 
1 1 1   -4   31    8 o   12.389   3.6114   1.5687   1.4076   1.5621   1.7498   1.5808   2.3693   12.082   4.8189   12.696   5.3802 -0.6138010 7.222724 
1 1 1   -4   31    9 o   9.7150   3.1438  -0.8152   1.3395  -1.8602   1.6933   0.9325   2.1898   7.7049   3.7115   11.725   5.0752 -4.020192 6.287507 
1 1 1   -4   31   10 o   9.8387   3.2661  -0.6081   1.6379  -0.4481   2.3666  -0.7552   2.2691   10.048   4.7059   9.6295   4.5304 0.4183254 6.532252 
1 1 1   -4   32    2 o   10.142   3.3043  -0.7869   1.5890   0.1725   2.0600  -2.1965   2.4971   10.759   4.7756   9.5239   4.5679 1.235458 6.608517 
1 1 1   -4   32    3 o   17.463   3.9365   4.0718   1.5299   4.2282   1.8751   3.7604   2.6461   18.277   4.9906   16.648   6.0892 1.629463 7.873055 
1 1 1   -4   32    4 o   16.047   3.8695   3.2743   1.4582   3.0632   1.8434   3.6272   2.3835   15.582   5.1186   16.513   5.8046 -0.9306469 7.739099 
1 1 1   -4   32    5 o   31.758   2.5581   10.927   1.5939   9.1011   2.0321   13.847   2.5697   28.487   3.5667   35.029   3.6679 -6.542551 5.116172 
1 1 1   -4   32    6 o   42.572   2.1437   19.599   1.7934   18.080   2.2990   21.960   2.8664   40.769   2.8196   44.376   3.2297 -3.606735 4.287351 
1 1 1   -4   32    7 o   15.994   3.8057   3.3956   1.4016   2.9822   1.7609   4.1101   2.3152   15.050   5.0028   16.938   5.7364 -1.887827 7.611441 
1 1 1   -4   32    8 o   11.974   3.4641   1.3144   1.4028   2.2052   1.7579  -0.2473   2.3275   13.367   4.9530   10.580   4.8444 2.786530 6.928227 
1 1 1   -4   33    1 o   20.382   3.9690   6.1439   1.7301   7.0417   2.1985   4.6835   2.8040   23.400   4.8598   17.364   6.2764 6.035851 7.937955 
1 1 1   -4   33    2 o   11.470   3.4976   0.7474   1.5601   1.9022   1.9710  -1.1897   2.5528   12.827   5.1150   10.113   4.7718 2.713961 6.995284 
1 1 1   -4   33    3 o   15.178   4.3022   3.2314   2.3003   4.9294   2.6838  -1.4689   4.4652   17.935   6.1733   12.421   5.9938 5.514167 8.604366 
1 1 1   -4   33    4 o   16.276   4.4673   4.0625   2.0731   4.4219   2.3561   2.8298   4.3631   17.479   5.7868   15.073   6.8074 2.406505 8.934609 
1 1 1   -4   33    5 f   8.7704   3.0011  -2.3603   1.5993  -1.7175   2.0565  -3.3437   2.5438   8.7602   4.1881   8.7806   4.2995 -0.2034664E-01 6.002155 
1 1 1   -4   33    6 o   17.232   3.9350   3.9612   1.5096   3.1462   1.8976   5.3659   2.4914   15.302   5.1934   19.162   5.9131 -3.859373 7.869949 
1 1 1   -4   34    1 o   18.895   4.3199   5.6186   1.9822   7.6184   2.8137   3.6484   2.7928   22.389   6.1134   15.400   6.1051 6.989012 8.639837 
1 1 1   -4   34    2 o   23.794   3.7814   7.6048   1.7240   6.8465   2.2037   8.8013   2.7681   22.692   4.9908   24.897   5.6822 -2.204832 7.562733 
1 1 1   -4   34    3 o   11.063   3.5487   0.4932   1.6401   0.6407   1.9985   0.1888   2.8705   10.722   4.7383   11.404   5.2841 -0.6818914 7.097428 
1 1 1   -3    0    1 o   70.834   1.9469   50.361   2.7467   49.170   3.7906   51.677   3.9856   69.954   2.7183   71.714   2.7880 0.000000 0.000000 
1 1 1   -3    0    2 o  154.197   4.1584  238.785   12.769  232.452   17.567  245.881   18.594  152.035   5.7956  156.359   5.9649 0.000000 0.000000 
1 1 1   -3    0    3 o  321.479   8.7057  1046.05   55.789  1036.94   78.196  1055.50   79.619  320.065   12.255  322.894   12.368 0.000000 0.000000 
1 1 1   -3    0    4 f   28.703   1.0649   8.2712   0.6049   7.9557   0.8107   8.6674   0.9085   28.091   1.4512   29.314   1.5589 0.000000 0.000000 
1 1 1   -3    0    5 o   22.423   1.0753   5.0310   0.4737   5.9970   0.7145   4.2734   0.6328   24.353   1.4783   20.493   1.5619 0.000000 0.000000 
1 1 1   -3    0    6 o   55.736   1.5536   30.844   1.7108   28.534   2.2459   34.038   2.6405   53.279   2.1149   58.194   2.2762 0.000000 0.000000 
1 1 1   -3    0    7 o  100.572   2.7192  101.603   5.4466   98.897   7.5008  104.622   7.9217   99.159   3.7943  101.985   3.8961 0.000000 0.000000 
1 1 1   -3    0    8 o  235.319   6.4026  551.537   29.607  620.738   46.880  505.626   38.185  247.256   9.5107  223.382   8.5745 0.000000 0.000000 
1 1 1   -3    1    1 o  115.025   2.5246  132.478   5.0439  132.348   10.041  132.521   5.8332  114.960   4.3673  115.090   2.5342 -0.1300201 5.049297 
1 1 1   -3    1    2 o   75.894   1.8260   54.086   2.4171   64.952   4.9851   50.746   2.7637   80.562   3.0940   71.226   1.9401 9.336174 3.651924 
1 1 1   -3    1    3 o   67.298   1.6007   45.111   2.0140   45.890   3.5617   44.744   2.4419   67.716   2.6298   66.879   1.8256 0.8376923 3.201374 
1 1 1   -3    1    4 o   73.370   1.6185   54.594   2.0956   52.357   4.0289   55.423   2.4536   72.310   2.7859   74.429   1.6483 -2.119057 3.236932 
1 1 1   -3    1    5 o   43.811   1.1191   18.648   0.8920   20.531   1.6871   17.917   1.0509   45.298   1.8622   42.323   1.2415 2.974556 2.238123 
1 1 1   -3    1    6 o  133.292   2.9586  173.331   6.5622  187.397   14.163  169.485   7.4050  136.508   5.1877  130.076   2.8464 6.431839 5.917244 
1 1 1   -3    1    7 o   98.888   2.1644   98.307   3.7315   97.288   7.3678   98.658   4.3276   98.497   3.7401   99.280   2.1795 -0.7825241 4.328807 
1 1 1   -3    1    8 o  103.703   2.7901  106.910   5.7420  100.104   7.5751  116.102   8.8036   99.876   3.7922  107.530   4.0935 -7.653961 5.580167 
1 1 1   -3    1    9 o   39.796   1.1496   14.666   0.8597   12.675   1.0255   19.374   1.5769   35.593   1.4406   43.999   1.7920 -8.406307 2.299242 
1 1 1   -3    1   10 o   27.259   0.9306   7.3291   0.4973   6.9408   0.6353   7.9433   0.7990   26.341   1.2059   28.177   1.4178 -1.836515 1.861235 
1 1 1   -3    2    1 o   91.402   1.7520   83.233   3.1920   87.741   4.7543   79.534   4.3071   93.645   2.5385   89.160   2.4154 4.484596 3.503970 
1 1 1   -3    2    3 o  130.557   3.5119  170.716   9.1702  170.716   9.1702  ?   ?   130.557   3.5119  ?   ?       ?      ? 
1 1 1   -3    2    4 o  213.003   4.6317  465.955   17.610  437.239   33.017  477.371   20.818  207.954   7.9386  218.052   4.7737 -10.09770 9.263337 
1 1 1   -3    2    5 o  139.735   3.2577  194.863   8.5118  199.156   15.060  192.848   10.318  140.768   5.3494  138.701   3.7194 2.067337 6.515338 
1 1 1   -3    2    6 o  127.407   4.8429  163.137   12.340  163.137   12.340  ?   ?   127.407   4.8429  ?   ?       ?      ? 
1 1 1   -3    2    7 o  150.518   3.2665  231.430   8.7490  218.867   16.530  236.319   10.312  147.482   5.6042  153.555   3.3577 -6.072647 6.533048 
1 1 1   -3    2    8 o   98.801   2.6650   94.995   5.1389   85.375   6.4704  111.429   8.4570   92.256   3.5068  105.347   4.0139 -13.09109 5.329985 
1 1 1   -3    2    9 o   38.276   1.1566   12.740   0.7918   10.719   0.9070   19.216   1.6233   32.732   1.3854   43.819   1.8523 -11.08609 2.313118 
1 1 1   -3    2   10 o  122.062   3.2942  142.125   7.7169  124.828   9.4441  176.876   13.386  111.504   4.2349  132.619   5.0469 -21.11501 6.588304 
1 1 1   -3    2   11 o  133.689   3.5970  178.493   9.5676  168.800   12.771  190.894   14.445  129.601   4.9269  137.777   5.2420 -8.175995 7.193969 
1 1 1   -3    2   12 f  238.381   6.4814  576.770   30.838  556.065   42.022  600.933   45.395  233.838   8.9853  242.924   9.3434 -9.086716 12.96284 
1 1 1   -3    3    1 o  159.746   3.0318  255.666   9.6863  254.981   13.660  256.358   13.737  159.531   4.2814  159.961   4.2939 -0.4295044 6.063660 
1 1 1   -3    3    3 o  101.828   1.9398  103.794   3.9501  104.710   5.6342  102.909   5.5397  102.269   2.7546  101.386   2.7320 0.8824005 3.879613 
1 1 1   -3    3    4 o  107.901   2.0691  115.908   4.4433  110.035   5.9412  123.361   6.6935  104.824   2.8339  110.979   3.0156 -6.155762 4.138238 
1 1 1   -3    3    5 o   52.486   1.0560   26.957   1.0913   24.368   1.4014   30.946   1.7393   49.355   1.4197   55.617   1.5637 -6.262302 2.112015 
1 1 1   -3    3    6 o  143.820   3.2886  211.312   9.2733  185.881   14.052  230.934   12.343  135.947   5.1681  151.694   4.0683 -15.74759 6.577262 
1 1 1   -3    3    7 o   47.836   1.1474   22.801   1.0833   18.062   1.4782   28.299   1.5921   42.487   1.7396   53.185   1.4967 -10.69793 2.294869 
1 1 1   -3    3    8 f   52.591   1.4858   26.669   1.5155   23.830   1.8860   31.841   2.5458   48.792   1.9327   56.391   2.2573 -7.598457 2.971646 
1 1 1   -3    3    9 o  119.066   3.2065  139.955   7.5294  128.511   9.7226  157.103   11.901  113.120   4.2975  125.013   4.7600 -11.89212 6.412906 
1 1 1   -3    3   10 o  124.096   3.3496  146.945   7.9796  129.099   9.7690  182.725   13.832  113.396   4.3075  134.796   5.1307 -21.39959 6.699153 
1 1 1   -3    3   11 o   94.856   2.5602   90.041   4.8492   87.386   6.6375   93.080   7.1017   93.364   3.5546   96.349   3.6854 -2.984604 5.120317 
1 1 1   -3    3   12 o   82.405   2.2429   66.345   3.6229   60.062   4.6045   76.556   5.8701   77.423   2.9736   87.386   3.3587 -9.962463 4.485874 
1 1 1   -3    3   13 o   96.307   2.6166   91.930   4.9899   85.220   6.5261  101.373   7.7422   92.147   3.5412  100.467   3.8531 -8.320518 5.233181 
1 1 1   -3    3   14 o   73.053   2.0328   53.205   2.9567   50.191   3.9608   56.999   4.4436   70.737   2.7997   75.369   2.9479 -4.632111 4.065505 
1 1 1   -3    4    1 o  171.562   3.2580  293.151   11.117  314.034   16.822  276.960   14.812  176.932   4.7538  166.192   4.4564 10.74059 6.515954 
1 1 1   -3    4    2 f  114.945   2.1871  131.704   5.0101  139.258   7.4751  125.543   6.7509  117.920   3.1696  111.970   3.0146 5.949219 4.374237 
1 1 1   -3    4    3 o  185.633   4.9852  346.086   18.508  346.086   18.508  ?   ?   185.633   4.9852  ?   ?       ?      ? 
1 1 1   -3    4    4 o  143.556   3.8639   0.0000   0.0000  ?   ?   206.613   11.094  ?   ?   143.556   3.8639      ?      ? 
1 1 1   -3    4    5 o   55.425   1.3589   31.169   1.4433   32.329   1.8179   29.193   2.3737   56.844   1.5990   54.005   2.1977 2.839413 2.717865 
1 1 1   -3    4    6 o  139.415   5.2992   0.0000   0.0000  ?   ?   195.536   14.776  ?   ?   139.415   5.2992      ?      ? 
1 1 1   -3    4    7 o   49.087   0.9833   23.710   0.9539   21.702   1.2388   26.635   1.4952   46.577   1.3298   51.598   1.4489 -5.021389 1.966652 
1 1 1   -3    4    8 o  119.410   2.7809  143.155   6.2596  143.302   10.846  143.082   7.6651  119.371   4.5429  119.448   3.2085 -0.7701111E-01 5.561723 
1 1 1   -3    4    9 o   78.308   2.1328   59.538   3.2568   53.471   4.0939   69.995   5.3750   73.055   2.8019   83.560   3.2162 -10.50439 4.265555 
1 1 1   -3    4   10 o  194.732   5.2636  379.739   20.336  354.928   26.801  413.413   31.223  187.395   7.1508  202.068   7.7258 -14.67203 10.52719 
1 1 1   -3    4   11 o  173.654   4.6804  303.000   16.207  290.193   21.930  318.414   24.059  169.661   6.4629  177.649   6.7715 -7.988098 9.360703 
1 1 1   -3    4   12 o   49.933   1.4741   24.943   1.4699   24.662   2.0191   25.260   2.1441   49.636   2.0339   50.231   2.1343 -0.5948029 2.948195 
1 1 1   -3    4   13 o   38.668   1.3872   14.912   1.0672   14.445   1.4284   15.503   1.6057   37.986   1.8801   39.349   2.0403 -1.363220 2.774482 
1 1 1   -3    4   14 o   87.267   2.3998   75.783   4.1575   70.986   5.4926   82.218   6.3621   84.078   3.2664   90.456   3.5167 -6.378143 4.799593 
1 1 1   -3    4   15 o   90.544   2.4921   82.465   4.5129   82.652   6.3992   82.280   6.3652   90.645   3.5298   90.443   3.5189 0.2022018 4.984230 
1 1 1   -3    4   16 o   29.213   1.5369   8.5749   0.8941   7.5813   1.2514   9.6112   1.2780   27.477   2.2771   30.949   2.0647 -3.472048 3.073798 
1 1 1   -3    5    2 o  248.093   6.7259  623.618   33.303  600.933   45.364  650.135   49.046  243.289   9.3231  252.898   9.6969 -9.608200 13.45172 
1 1 1   -3    5    3 o   66.350   1.8408   39.548   2.2510   33.358   2.6346   56.287   4.3322   57.730   2.2818   74.970   2.8893 -17.24035 3.681641 
1 1 1   -3    5    4 o   93.064   2.1663   87.553   3.8651   83.889   6.3899   89.666   4.8537   91.492   3.4921   94.637   2.5644 -3.144966 4.332528 
1 1 1   -3    5    5 o   52.136   1.3421   24.875   1.1918   23.007   1.3440   31.749   2.5786   47.956   1.4012   56.315   2.2894 -8.358864 2.684185 
1 1 1   -3    5    6 o  187.618   4.3705  355.417   15.496  352.762   26.646  356.773   19.049  186.846   7.1305  188.390   5.0557 -1.544266 8.740918 
1 1 1   -3    5    7 o   96.056   1.8304   91.084   3.4771   84.174   4.5278  101.018   5.4286   91.685   2.4692  100.427   2.7028 -8.741852 3.660857 
1 1 1   -3    5    8 o  119.200   2.2669  142.208   5.3959  137.613   7.3872  147.463   7.9004  117.146   3.1530  121.255   3.2578 -4.108986 4.533713 
1 1 1   -3    5    9 o  109.213   2.9486  117.813   6.3545  108.366   8.2187  131.853   10.020  103.886   3.9557  114.540   4.3739 -10.65395 5.897296 
1 1 1   -3    5   10 o  214.740   5.8211  459.422   24.648  421.458   31.810  516.456   38.990  203.992   7.7970  225.487   8.6456 -21.49577 11.64216 
1 1 1   -3    5   11 o   95.616   2.5832   90.606   4.8936   84.384   6.4147   99.269   7.5689   91.746   3.4959   99.486   3.8040 -7.739861 5.166433 
1 1 1   -3    5   12 o   58.192   1.6362   32.263   1.8305   28.394   2.2459   39.918   3.1594   53.255   2.1086   63.129   2.5023 -9.873478 3.272319 
1 1 1   -3    5   13 o  127.534   3.4539  158.154   8.5660  141.198   10.710  188.264   14.271  118.445   4.5210  136.622   5.2230 -18.17697 6.907852 
1 1 1   -3    5   14 o   51.488   1.5636   24.118   1.5078   20.129   1.7895   33.884   2.7998   44.831   1.9958   58.145   2.4076 -13.31394 3.127272 
1 1 1   -3    5   15 f   9.0288   2.6956   0.0606   0.8361   0.1604   1.1960  -0.0349   1.1694   9.2650   3.8688   8.7925   3.7547 0.4725161 5.391250 
1 1 1   -3    5   16 o   67.519   1.9603   43.700   2.5617   37.783   3.1718   54.802   4.3445   61.288   2.5876   73.749   2.9455 -12.46064 3.920641 
1 1 1   -3    5   17 o   48.946   1.5803   21.847   1.4585   17.629   1.7425   31.718   2.6655   41.836   2.0825   56.055   2.3776 -14.21929 3.160648 
1 1 1   -3    5   18 o   10.242   2.5596   0.9628   0.6666   0.5731   1.0249   1.2486   0.8776   9.4321   3.7112   11.051   3.5261 -1.619190 5.119178 
1 1 1   -3    6    1 o  186.258   3.5405  345.435   13.101  324.137   17.361  373.604   19.966  179.674   4.8313  192.841   5.1768 -13.16611 7.081021 
1 1 1   -3    6    2 o   96.082   2.6107   92.414   5.0121   95.215   7.2811   89.892   6.9098   97.461   3.7354   94.703   3.6481 2.757881 5.221335 
1 1 1   -3    6    3 o  192.920   3.6612  373.810   14.123  368.840   19.704  379.059   20.253  191.608   5.1418  194.232   5.2135 -2.623596 7.322470 
1 1 1   -3    6    5 o  122.591   2.3336  148.932   5.6707  163.107   8.7508  138.670   7.4455  127.551   3.4303  117.631   3.1648 9.920166 4.667197 
1 1 1   -3    6    6 o   55.146   2.1805   30.440   2.4050   30.440   2.4050  ?   ?    55.146   2.1805  ?   ?       ?      ? 
1 1 1   -3    6    7 o  134.757   2.5592  182.142   6.8967  183.866   9.8400  180.478   9.6691  135.382   3.6342  134.132   3.6043 1.249619 5.118444 
1 1 1   -3    6    8 o  180.559   3.4301  327.488   12.371  318.089   16.986  338.104   18.052  177.821   4.7763  183.296   4.9244 -5.474930 6.860169 
1 1 1   -3    6    9 o  156.443   2.9734  243.801   9.2407  228.913   12.243  263.513   14.087  150.966   4.0548  161.920   4.3500 -10.95416 5.946790 
1 1 1   -3    6   10 o   38.026   1.3599   14.118   1.0143   12.792   1.2910   16.255   1.6394   35.753   1.8054   40.299   2.0341 -4.545574 2.719721 
1 1 1   -3    6   11 o   12.711   2.5981   1.5299   0.6688   1.2427   0.8160   2.1175   1.1672   11.112   3.3751   14.310   3.9508 -3.198492 5.196174 
1 1 1   -3    6   12 o  126.883   3.4339  159.986   8.6291  148.624   11.295  175.917   13.374  121.571   4.6453  132.195   5.0585 -10.62366 6.867782 
1 1 1   -3    6   13 o   99.246   2.7113   98.733   5.3701   95.370   7.3121  102.672   7.9124   97.426   3.7526  101.066   3.9145 -3.640266 5.422658 
1 1 1   -3    6   14 o   46.374   1.5731   20.767   1.4235   18.232   1.7892   25.139   2.3496   42.663   2.0969   50.086   2.3456 -7.422634 3.146190 
1 1 1   -3    6   15 o   71.191   2.0468   50.600   2.8997   47.932   3.8742   53.997   4.3724   69.082   2.8041   73.301   2.9825 -4.219383 4.093662 
1 1 1   -3    6   16 o   66.644   1.9609   44.499   2.6035   42.053   3.4998   47.530   3.8959   64.616   2.7081   68.672   2.8366 -4.055344 3.921748 
1 1 1   -3    6   17 o   6.7232   2.1950  -1.1433   0.7467  -0.1492   0.9840  -2.4929   1.1465   7.7732   3.3839   5.6732   2.7966 2.100017 4.389986 
1 1 1   -3    6   19 o   5.7763   2.7227   0.0000   0.0000  ?   ?   -0.8708   0.8271  ?   ?    5.7763   2.7227      ?      ? 
1 1 1   -3    7    1 o  174.167   3.3102  298.812   11.360  273.464   14.631  337.289   18.026  165.077   4.4316  183.257   4.9183 -18.18024 6.620388 
1 1 1   -3    7    2 o  112.797   2.1597  127.240   4.8653  131.173   7.1097  123.777   6.6723  114.430   3.1066  111.164   3.0011 3.266083 4.319425 
1 1 1   -3    7    3 o  115.362   3.1164  133.406   7.1831  137.484   10.447  129.748   9.8928  117.026   4.4634  113.697   4.3505 3.329109 6.232882 
1 1 1   -3    7    4 o   50.109   1.0540   24.621   1.0441   28.514   1.6354   21.943   1.3565   53.385   1.5317   46.833   1.4482 6.552433 2.107943 
1 1 1   -3    7    5 o  182.584   4.2173  340.516   14.877  316.558   23.929  355.610   18.993  177.087   6.7563  188.081   5.0492 -10.99397 8.434543 
1 1 1   -3    7    6 o   80.157   1.8967   63.810   2.8404   65.849   5.0470   62.865   3.4363   81.066   3.1129   79.249   2.1681 1.816811 3.793491 
1 1 1   -3    7    7 o  160.173   3.0442  257.825   9.7518  256.943   13.747  258.719   13.836  159.898   4.2987  160.448   4.3116 -0.5492401 6.088346 
1 1 1   -3    7    8 o   81.269   1.5607   65.622   2.5216   61.843   3.3529   70.543   3.8261   78.598   2.1329   83.939   2.2791 -5.340553 3.121462 
1 1 1   -3    7    9 o  118.154   2.2467  139.028   5.2826  148.627   7.9657  131.493   7.0578  121.762   3.2710  114.545   3.0808 7.217407 4.493402 
1 1 1   -3    7   10 o  157.908   2.9992  249.287   9.4408  262.803   14.054  238.173   12.744  161.777   4.3437  154.039   4.1367 7.737900 5.998355 
1 1 1   -3    7   11 o   61.335   1.7663   34.295   2.0213   29.050   2.3917   47.406   3.7814   53.871   2.2198   68.799   2.7481 -14.92794 3.532659 
1 1 1   -3    7   12 o  121.760   3.2944  149.061   8.0210  150.945   11.477  147.263   11.214  122.508   4.6842  121.012   4.6335 1.496078 6.588728 
1 1 1   -3    7   13 o  103.639   2.8271  107.805   5.8512  111.863   8.5622  104.251   8.0145  105.455   4.0596  101.822   3.9355 3.633400 5.654131 
1 1 1   -3    7   14 o   53.765   1.6734   28.637   1.7805   26.807   2.3267   31.223   2.7661   51.722   2.2492   55.807   2.4783 -4.085304 3.346749 
1 1 1   -3    7   15 o   61.565   1.8337   37.071   2.2111   33.543   2.8054   42.858   3.5926   57.814   2.4262   65.316   2.7502 -7.502506 3.667434 
1 1 1   -3    7   16 o   10.299   2.9397   0.4828   0.9413   0.7587   1.2529   0.1252   1.4262   10.663   4.1237   9.9362   4.1907 0.7264595 5.879354 
1 1 1   -3    7   17 o   14.271   3.0275   2.1403   0.9340   2.3598   1.3414   1.9337   1.3012   14.884   4.2780   13.659   4.2852 1.225289 6.055089 
1 1 1   -3    7   18 o   9.8660   2.7116   0.4575   0.8352  -0.4806   1.1963   1.3495   1.1666   7.9820   3.5869   11.750   4.0676 -3.767962 5.423201 
1 1 1   -3    7   19 o   25.936   2.1702   0.0000   0.0000  ?   ?    6.9005   1.1257  ?   ?    25.936   2.1702      ?      ? 
1 1 1   -3    8    1 o   79.049   1.5389   62.063   2.4188   66.896   3.6682   58.345   3.2174   81.748   2.2436   76.349   2.1070 5.398628 3.077851 
1 1 1   -3    8    2 o   53.543   1.1124   27.881   1.1695   32.948   1.8860   24.715   1.4907   57.384   1.6433   49.702   1.4997 7.681919 2.224753 
1 1 1   -3    8    3 o  148.534   2.8257  221.348   8.3935  219.273   11.764  223.498   11.979  147.828   3.9791  149.241   4.0133 -1.412857 5.651496 
1 1 1   -3    8    4 o   64.395   2.5997   0.0000   0.0000  ?   ?    41.527   3.3481  ?   ?    64.395   2.5997      ?      ? 
1 1 1   -3    8    5 o  132.494   3.5715  176.303   9.4580  172.822   13.099  180.094   13.671  131.137   4.9943  133.852   5.1068 -2.715408 7.142964 
1 1 1   -3    8    6 o  119.458   2.2811  142.356   5.4304  135.307   7.3145  151.012   8.1056  116.186   3.1478  122.730   3.3022 -6.543510 4.562147 
1 1 1   -3    8    7 o   20.882   0.9624   4.2218   0.3922   5.8131   0.6132   3.1204   0.5102   24.105   1.2720   17.659   1.4445 6.445602 1.924742 
1 1 1   -3    8    8 o  129.471   2.4610  168.129   6.3722  169.251   9.0732  167.036   8.9514  129.896   3.4925  129.046   3.4683 0.8501129 4.922042 
1 1 1   -3    8    9 o  140.647   2.6698  198.338   7.5079  195.636   10.472  201.195   10.770  139.665   3.7489  141.629   3.8022 -1.964386 5.339604 
1 1 1   -3    8   10 o  169.479   3.2189  286.875   10.865  272.683   14.586  304.567   16.286  164.814   4.4251  174.144   4.6760 -9.330307 6.437857 
1 1 1   -3    8   11 o  112.083   2.1402  125.866   4.7974  125.610   6.7588  126.126   6.8107  111.969   3.0182  112.197   3.0351 -0.2285690 4.280356 
1 1 1   -3    8   12 o   94.316   2.5809   89.266   4.8677   90.419   6.9562   88.160   6.8139   94.911   3.6646   93.721   3.6352 1.190277 5.161793 
1 1 1   -3    8   13 o   59.226   1.7803   35.079   2.1062   36.947   3.0706   33.420   2.8945   60.711   2.5288   57.742   2.5064 2.969753 3.560509 
1 1 1   -3    8   14 o   66.132   1.9371   43.589   2.5494   41.125   3.4069   46.726   3.8433   64.028   2.6605   68.236   2.8161 -4.208115 3.874130 
1 1 1   -3    8   15 o   39.495   1.7116   15.664   1.3461   17.629   1.9294   13.801   1.8789   41.916   2.3015   37.074   2.5340 4.842052 3.423180 
1 1 1   -3    8   16 o   9.9310   2.8045   0.2115   0.9391   1.2387   1.2297  -1.2260   1.4547   11.764   4.1659   8.0978   3.7558 3.666505 5.609024 
1 1 1   -3    8   17 o   28.689   1.7815   8.3196   1.0196   7.5875   1.3937   9.1625   1.4955   27.332   2.5496   30.046   2.4887 -2.714123 3.562936 
1 1 1   -3    8   18 o   29.817   1.7854   9.0196   1.0584   10.515   1.5676   7.7670   1.4349   32.092   2.4424   27.543   2.6048 4.549047 3.570790 
1 1 1   -3    8   19 o   16.343   3.0908   0.0000   0.0000  ?   ?    2.9047   0.9735  ?   ?    16.343   3.0908      ?      ? 
1 1 1   -3    8   20 o   18.678   2.6051   0.0000   0.0000  ?   ?    3.7195   0.9732  ?   ?    18.678   2.6051      ?      ? 
1 1 1   -3    9    1 o  113.971   2.1852  127.008   4.8859  115.125   6.2218  146.124   7.8915  107.199   2.9020  120.743   3.2679 -13.54385 4.370446 
1 1 1   -3    9    2 o  231.191   4.4033  538.826   20.357  544.852   29.108  533.057   28.480  232.445   6.2613  229.936   6.1931 2.508987 8.806684 
1 1 1   -3    9    3 o  121.587   2.3177  145.682   5.5626  163.239   8.7601  133.820   7.2006  127.609   3.4324  115.565   3.1154 12.04453 4.635400 
1 1 1   -3    9    4 o   88.405   1.7052   75.316   2.9269   66.957   3.6484   90.412   4.9028   81.787   2.2304   95.022   2.5798 -13.23541 3.410305 
1 1 1   -3    9    5 o  175.111   3.3289  305.609   11.584  287.311   15.368  329.681   17.627  169.120   4.5435  181.101   4.8666 -11.98123 6.657890 
1 1 1   -3    9    6 o  163.082   4.4110  268.250   14.365  260.085   19.677  277.568   21.020  160.458   6.1316  165.705   6.3427 -5.247070 8.821918 
1 1 1   -3    9    7 o   99.229   2.3282   98.599   4.3520   99.083   7.5596   98.359   5.3225   99.368   3.8039   99.090   2.6857 0.2773285 4.656418 
1 1 1   -3    9    8 o  174.311   3.3139  304.681   11.526  293.102   15.664  318.350   17.019  170.731   4.5874  177.890   4.7837 -7.158920 6.627839 
1 1 1   -3    9    9 o  125.042   2.3797  156.080   5.9316  149.113   8.0060  164.559   8.8316  121.969   3.2820  128.115   3.4467 -6.145851 4.759341 
1 1 1   -3    9   10 o  110.080   2.1038  121.314   4.6291  123.855   6.6836  118.972   6.4175  111.185   3.0056  108.976   2.9444 2.209496 4.207549 
1 1 1   -3    9   11 o   40.643   0.9998   16.534   0.8121   16.721   1.1314   16.335   1.1663   40.881   1.3838   40.406   1.4433 0.4751320 1.999528 
1 1 1   -3    9   12 o   56.475   1.6742   0.0000   0.0000  ?   ?    31.921   1.8910  ?   ?    56.475   1.6742      ?      ? 
1 1 1   -3    9   13 o  112.539   3.0696  127.320   6.8974  123.188   9.4317  132.069   10.113  110.595   4.2641  114.483   4.4166 -3.887550 6.139127 
1 1 1   -3    9   14 o   37.625   1.6997   14.272   1.2719   15.364   1.7570   13.071   1.8436   39.151   2.2439   36.099   2.5536 3.051933 3.399399 
1 1 1   -3    9   15 o   27.756   1.9627   7.4932   1.0673   6.5601   1.3532   9.0295   1.7363   25.550   2.6481   29.961   2.8975 -4.410992 3.925335 
1 1 1   -3    9   16 o   33.600   1.7938   11.233   1.1942   10.267   1.5636   12.585   1.8498   31.903   2.4506   35.298   2.6203 -3.395712 3.587659 
1 1 1   -3    9   17 o   24.427   2.0564   6.0183   0.9987   5.3626   1.3309   6.8634   1.5110   22.923   2.9030   25.931   2.9135 -3.008146 4.112842 
1 1 1   -3    9   18 o   14.128   3.0572   2.1639   0.9441   2.1317   1.3142   2.1983   1.3572   14.026   4.2878   14.230   4.3589 -0.2036905 6.114387 
1 1 1   -3    9   19 o   8.7323   2.5882   0.2964   0.7483   0.3769   1.1827   0.2427   0.9664   9.2068   3.8460   8.2578   3.4646 0.9490414 5.176406 
1 1 1   -3    9   20 o   8.5595   2.4803   0.1510   0.7036   1.2053   1.1295  -0.5177   0.8995   10.659   3.9661   6.4597   2.9797 4.199425 4.960673 
1 1 1   -3   10    1 o   69.346   1.3819   48.121   1.9165   48.535   2.7284   47.718   2.6927   69.640   1.9589   69.052   1.9498 0.5881958 2.763858 
1 1 1   -3   10    2 o  118.531   2.2622  140.631   5.3582  144.260   7.7731  137.345   7.3963  119.983   3.2392  117.078   3.1587 2.904922 4.524389 
1 1 1   -3   10    3 f   64.474   1.2918   41.566   1.6651   42.625   2.3981   40.581   2.3137   65.266   1.8372   63.682   1.8166 1.584267 2.583670 
1 1 1   -3   10    4 o  185.957   3.5343  347.683   13.144  348.965   18.657  346.419   18.521  186.296   5.0075  185.618   4.9890 0.6772766 7.068591 
1 1 1   -3   10    5 o   80.592   1.5616   64.788   2.5100   61.958   3.3989   68.183   3.7226   78.666   2.1603   82.519   2.2556 -3.852661 3.123281 
1 1 1   -3   10    6 o   65.627   1.3105   42.847   1.7129   45.908   2.5695   40.399   2.2980   67.723   1.8970   63.532   1.8085 4.190731 2.620991 
1 1 1   -3   10    7 o   98.328   1.8866   96.835   3.7094   97.981   5.3049   95.738   5.1889   98.896   2.6820   97.759   2.6539 1.136841 3.773134 
1 1 1   -3   10    8 o  190.245   5.1432  365.788   19.559  358.951   27.132  373.185   28.221  188.417   7.1999  192.073   7.3464 -3.656219 10.28633 
1 1 1   -3   10    9 o   53.365   1.6006   0.0000   0.0000  ?   ?    28.494   1.7083  ?   ?    53.365   1.6006      ?      ? 
1 1 1   -3   10   10 o   90.163   1.7442   80.258   3.1124   89.124   4.8437   74.022   4.0620   94.341   2.5671   85.986   2.3620 8.354912 3.488428 
1 1 1   -3   10   11 f  179.850   3.4222  324.351   12.278  311.468   16.656  339.680   18.169  175.976   4.7325  183.724   4.9446 -7.748306 6.844379 
1 1 1   -3   10   12 o   91.285   1.7706   83.089   3.2197   79.165   4.3263   87.961   4.8202   88.887   2.4336   93.684   2.5726 -4.797119 3.541280 
1 1 1   -3   10   14 o   82.039   2.3268   66.218   3.7524   60.372   4.8025   75.380   6.0124   77.515   3.0978   86.564   3.4728 -9.048058 4.653695 
1 1 1   -3   10   15 o   48.444   1.7087   23.111   1.6235   21.358   2.0702   25.913   2.6166   46.120   2.2443   50.768   2.5770 -4.647728 3.417316 
1 1 1   -3   10   16 o   16.959   3.0281   3.1186   1.0278   3.4843   1.3547   2.6225   1.5778   18.125   3.8530   15.793   4.6725 2.331844 6.056167 
1 1 1   -3   10   17 o   27.784   2.0144   7.8172   1.1154   7.0491   1.5116   8.7355   1.6527   26.290   2.8749   29.277   2.8226 -2.986696 4.028865 
1 1 1   -3   10   18 o   8.6715   2.7049  -0.3309   0.9178  -0.7222   1.2146   0.1899   1.4011   7.6569   3.5032   9.6862   4.1224 -2.029366 5.409803 
1 1 1   -3   10   19 o   9.9194   2.7652   0.7343   0.8218   0.2416   1.2962   1.0654   1.0626   9.3016   3.9620   10.537   3.8583 -1.235586 5.530333 
1 1 1   -3   10   20 o   7.2084   2.3222  -0.3987   0.7332  -0.1905   1.1109  -0.5595   0.9760   7.7244   3.4642   6.6923   3.0933 1.032133 4.644303 
1 1 1   -3   11    1 o  281.019   5.3713  796.992   30.113  765.627   40.880  834.203   44.527  275.068   7.4309  286.971   7.7581 -11.90268 10.74270 
1 1 1   -3   11    2 o  265.379   5.0670  710.107   26.832  741.553   39.591  683.394   36.491  270.736   7.3118  260.022   7.0169 10.71466 10.13400 
1 1 1   -3   11    3 o  115.447   2.2075  133.557   5.0960  132.232   7.1251  134.944   7.2913  114.863   3.1016  116.032   3.1419 -1.168472 4.414918 
1 1 1   -3   11    4 o   53.453   1.1252   28.554   1.2018   27.734   1.6579   29.462   1.7447   52.646   1.5746   54.260   1.6077 -1.614296 2.250325 
1 1 1   -3   11    5 o   46.503   1.0394   21.258   0.9554   19.292   1.2410   24.119   1.4971   43.910   1.4131   49.096   1.5247 -5.185394 2.078862 
1 1 1   -3   11    6 o   62.528   1.2658   39.048   1.5804   37.817   2.1624   40.459   2.3157   61.473   1.7588   63.583   1.8210 -2.109776 2.531652 
1 1 1   -3   11    7 o   31.578   0.9543   9.4630   0.5857   7.8506   0.7309   12.357   0.9792   28.013   1.3046   35.144   1.3931 -7.130848 1.908628 
1 1 1   -3   11    8 o   49.445   1.0891   23.910   1.0606   21.500   1.3626   27.612   1.6891   46.358   1.4697   52.532   1.6077 -6.174580 2.178215 
1 1 1   -3   11    9 o  112.034   2.1477  124.306   4.7691  136.196   7.3620  115.709   6.2602  116.589   3.1573  107.478   2.9123 9.110626 4.295342 
1 1 1   -3   11   10 o  156.825   4.2383  247.555   13.281  254.669   19.294  241.147   18.310  158.948   6.0691  154.701   5.9177 4.247208 8.476685 
1 1 1   -3   11   11 o  125.908   2.4146  157.427   6.0322  147.060   7.9511  171.486   9.2592  121.089   3.2832  130.727   3.5414 -9.638222 4.829170 
1 1 1   -3   11   12 o  102.985   1.9889  105.952   4.0835  101.513   5.5169  111.331   6.0728  100.616   2.7415  105.354   2.8821 -4.737785 3.977766 
1 1 1   -3   11   13 o   12.330   2.5094   1.5256   0.6446   1.3351   0.8374   1.8026   1.0098   11.460   3.4068   13.201   3.6855 -1.740891 5.018870 
1 1 1   -3   11   14 o   51.871   1.5950   23.781   1.3360   21.848   1.4740   32.677   3.1625   46.708   1.5779   57.034   2.7724 -10.32680 3.190001 
1 1 1   -3   11   15 o   54.367   1.8350   28.877   1.9461   26.064   2.4489   33.698   3.2058   50.906   2.4053   57.828   2.7718 -6.922256 3.669967 
1 1 1   -3   11   16 o   8.9661   3.8694  -0.0891   1.2656  -0.0891   1.2656  ?   ?    8.9661   3.8694  ?   ?       ?      ? 
1 1 1   -3   11   17 o   21.966   2.0034   4.9533   0.8769   5.3193   1.2238   4.5673   1.2569   22.828   2.6805   21.103   2.9781 1.725098 4.006777 
1 1 1   -3   11   18 o   11.897   4.2277   1.4228   1.2675   1.4228   1.2675  ?   ?    11.897   4.2277  ?   ?       ?      ? 
1 1 1   -3   11   19 o   7.2547   2.2456  -0.9750   0.7808  -3.8061   1.2749   0.7244   0.9877   5.1899   2.6175   9.3196   3.6496 -4.129683 4.491207 
1 1 1   -3   11   20 o   5.9112   2.0438  -1.7790   0.7877  -2.0027   1.2421  -1.6286   1.0187   6.1698   3.0172   5.6525   2.7576 0.5172548 4.087514 
1 1 1   -3   12    1 o  125.409   2.3981  157.427   6.0053  152.370   8.2181  163.221   8.7970  123.258   3.3337  127.559   3.4482 -4.300804 4.796200 
1 1 1   -3   12    2 o  132.223   2.5231  175.339   6.6698  172.598   9.2819  178.265   9.5908  131.158   3.5384  133.287   3.5978 -2.128296 5.046259 
1 1 1   -3   12    3 o   58.539   1.2205   34.172   1.4260   36.266   2.1004   32.381   1.9421   60.196   1.7447   56.881   1.7071 3.314869 2.440918 
1 1 1   -3   12    4 o   86.491   2.0840   74.293   3.3464   73.157   4.0261   76.834   6.0186   85.467   2.3553   87.515   3.4386 -2.047554 4.167937 
1 1 1   -3   12    5 o  134.842   2.5692  182.380   6.9286  181.993   9.7808  182.769   9.8163  134.699   3.6306  134.985   3.6361 -0.2859497 5.138306 
1 1 1   -3   12    6 o   54.575   1.1487   29.464   1.2429   27.381   1.6328   32.334   1.9166   52.310   1.5607   56.841   1.6859 -4.531349 2.297364 
1 1 1   -3   12    7 o  102.098   1.9615  104.398   4.0049  103.710   5.6197  105.107   5.7088  101.757   2.7613  102.438   2.7865 -0.6812668 3.922937 
1 1 1   -3   12    8 o  106.969   2.0548  114.574   4.3943  116.581   6.3188  112.695   6.1152  107.874   2.9288  106.064   2.8828 1.810211 4.109529 
1 1 1   -3   12    9 o  108.192   2.0777  117.268   4.4958  117.985   6.3847  116.562   6.3316  108.520   2.9417  107.864   2.9350 0.6558990 4.155471 
1 1 1   -3   12   10 o  165.571   3.1535  275.565   10.442  274.551   14.707  276.596   14.829  165.266   4.4495  165.876   4.4699 -0.6103210 6.306974 
1 1 1   -3   12   11 o   42.467   1.5938   0.0000   0.0000  ?   ?    18.048   1.3536  ?   ?    42.467   1.5938      ?      ? 
1 1 1   -3   12   13 o   76.836   2.1756   59.185   3.3366   57.680   4.5550   60.929   4.9015   75.791   3.0050   77.881   3.1468 -2.089935 4.351128 
1 1 1   -3   12   14 o   8.7517   3.8185   0.0000   0.0000  ?   ?   -0.2469   1.2588  ?   ?    8.7517   3.8185      ?      ? 
1 1 1   -3   12   15 o   8.7268   2.8397  -1.3723   1.0898  -1.9399   1.3591  -0.3497   1.8242   6.9979   3.3597   10.456   4.5790 -3.457681 5.679331 
1 1 1   -3   12   16 o   7.2627   3.4186  -1.3823   1.2953  -1.3823   1.2953  ?   ?    7.2627   3.4186  ?   ?       ?      ? 
1 1 1   -3   12   17 o   16.136   3.1536   2.8736   1.0528   3.0666   1.4442   2.6547   1.5379   16.692   4.3004   15.580   4.6138 1.112029 6.307185 
1 1 1   -3   12   18 o   10.000   3.0055   0.2875   1.0507   0.2634   1.4726   0.3125   1.4995   9.9230   4.2248   10.077   4.2759 -0.1542091 6.010972 
1 1 1   -3   12   19 o   9.8547   2.8655   0.4956   0.9564  -0.3679   1.3977   1.2557   1.3114   8.4989   3.8449   11.210   4.2498 -2.711487 5.730970 
1 1 1   -3   12   20 o   7.9724   2.5385  -0.2626   0.8574  -0.4270   1.2532  -0.1180   1.1756   7.8692   3.5858   8.0757   3.5941 -0.2065029 5.076975 
1 1 1   -3   13    1 o  110.004   2.1192  119.859   4.6201  111.308   6.0609  131.720   7.1379  105.387   2.8756  114.622   3.1137 -9.235153 4.238398 
1 1 1   -3   13    2 o   61.729   1.2882   37.893   1.5831   35.726   2.1194   40.627   2.3812   59.747   1.7737   63.710   1.8687 -3.963718 2.576445 
1 1 1   -3   13    3 o  155.241   2.9590  241.895   9.1834  237.875   12.773  246.199   13.213  153.912   4.1493  156.571   4.2196 -2.658752 5.917910 
1 1 1   -3   13    4 o  172.563   4.0193  302.434   13.236  308.280   16.513  291.926   22.137  175.119   4.7147  170.007   6.5107 5.111557 8.038505 
1 1 1   -3   13    5 o   78.240   1.5507   61.188   2.4238   63.508   3.5314   59.121   3.3327   79.639   2.2172   76.841   2.1686 2.797592 3.101379 
1 1 1   -3   13    6 o  127.051   2.4325  160.779   6.1508  151.883   8.2214  172.087   9.2696  123.095   3.3395  131.008   3.5378 -7.912453 4.864986 
1 1 1   -3   13    7 o   81.209   3.1684   66.096   5.1460   66.096   5.1460  ?   ?    81.209   3.1684  ?   ?       ?      ? 
1 1 1   -3   13    8 o   82.420   2.2755   67.952   3.7458   70.305   5.4740   65.880   5.1367   83.757   3.2678   81.083   3.1676 2.673332 4.551032 
1 1 1   -3   13    9 o   76.858   2.1415   59.154   3.2906   60.496   4.7313   57.896   4.5797   77.701   3.0446   76.015   3.0124 1.686005 4.282983 
1 1 1   -3   13   10 o   41.968   1.1308   17.634   0.9478   17.803   1.3098   17.448   1.3733   42.180   1.5527   41.756   1.6444 0.4241104 2.261631 
1 1 1   -3   13   11 o   83.082   1.6525   68.992   2.7421   72.360   4.0079   66.028   3.7598   84.982   2.3581   81.182   2.3157 3.800781 3.304971 
1 1 1   -3   13   12 o  133.319   2.5549  178.525   6.8092  175.565   9.4561  181.712   9.8131  132.179   3.5770  134.460   3.6491 -2.280945 5.109876 
1 1 1   -3   13   13 o  130.682   5.0756   0.0000   0.0000  ?   ?   172.915   13.266  ?   ?   130.682   5.0756      ?      ? 
1 1 1   -3   13   14 o   19.724   2.9619   0.0000   0.0000  ?   ?    3.9162   1.1684  ?   ?    19.724   2.9619      ?      ? 
1 1 1   -3   13   16 o   10.861   4.1243   0.9116   1.2368   0.9116   1.2368  ?   ?    10.861   4.1243  ?   ?       ?      ? 
1 1 1   -3   13   17 o   28.514   1.9720   8.3575   1.1093   8.3394   1.4544   8.3827   1.7152   28.542   2.5478   28.485   3.0107 0.5640602E-01 3.944074 
1 1 1   -3   13   18 o   22.295   2.5163   5.4601   1.0884   5.8701   1.5020   5.0067   1.5794   23.467   3.2003   21.123   3.8839 2.344254 5.032581 
1 1 1   -3   13   19 o   12.122   3.0723   1.6729   0.9508   1.3795   1.4872   1.8758   1.2365   11.613   4.4924   12.631   4.1922 -1.017892 6.144593 
1 1 1   -3   13   20 o   8.2537   2.6073  -0.0192   0.8816  -0.1000   1.2470   0.0615   1.2464   8.1312   3.6576   8.3761   3.7167 -0.2449913 5.214569 
1 1 1   -3   14    1 o  108.689   2.9595  117.624   6.3910  110.315   8.4725  127.273   9.7350  104.821   4.0414  112.557   4.3245 -7.735916 5.918949 
1 1 1   -3   14    2 o  101.486   2.7713  103.229   5.6184  100.228   7.7236  106.602   8.1878   99.927   3.8646  103.045   3.9729 -3.117775 5.542520 
1 1 1   -3   14    3 o  111.630   3.0319  124.712   6.7480  119.042   9.1192  131.574   10.032  108.849   4.1889  114.410   4.3843 -5.560646 6.063718 
1 1 1   -3   14    4 o  122.781   2.9061  148.803   6.5918  144.798   7.8780  158.155   12.037  120.168   3.2779  125.394   4.7998 -5.225838 5.812269 
1 1 1   -3   14    5 o  121.545   2.3329  147.176   5.6424  139.730   7.5394  156.655   8.5071  118.081   3.1925  125.009   3.4026 -6.928383 4.665785 
1 1 1   -3   14    6 o  157.128   2.9934  247.823   9.4056  250.525   13.440  245.229   13.167  157.964   4.2541  156.291   4.2124 1.672470 5.986846 
1 1 1   -3   14    7 o  160.319   3.0539  257.748   9.7858  252.504   13.549  263.467   14.149  158.622   4.2709  162.016   4.3664 -3.393661 6.107875 
1 1 1   -3   14    8 o   13.131   2.4372   1.8342   0.6573   2.2063   0.8661   1.3289   1.0093   14.562   3.0697   11.700   3.7864 2.862294 4.874452 
1 1 1   -3   14    9 o  120.183   2.3050  144.768   5.5381  142.482   7.7001  147.217   7.9710  119.204   3.2298  121.162   3.2894 -1.958244 4.609980 
1 1 1   -3   14   10 o   96.789   1.8846   93.801   3.6463   96.290   5.2625   91.503   5.0568   98.021   2.6844   95.557   2.6460 2.464516 3.769221 
1 1 1   -3   14   11 o  129.142   2.4805  167.205   6.3954  161.853   8.7383  173.379   9.3852  126.932   3.4421  131.351   3.5726 -4.418594 4.960968 
1 1 1   -3   14   12 o   88.537   1.7508   78.068   3.0833   73.867   4.1107   83.471   4.6622   85.840   2.3944   91.234   2.5551 -5.394432 3.501639 
1 1 1   -3   14   13 o   9.3758   2.6576   0.3842   0.7805   0.8504   0.9522  -0.5705   1.3625   10.110   3.6572   8.6418   3.8571 1.468016 5.315242 
1 1 1   -3   14   14 o   40.257   1.6426   16.249   1.3225   16.249   1.3225  ?   ?    40.257   1.6426  ?   ?       ?      ? 
1 1 1   -3   14   15 o   11.061   2.5754   0.5295   0.8210   2.4477   1.2328  -0.9990   1.1005   15.171   4.0040   6.9504   3.2402 8.220878 5.150851 
1 1 1   -3   14   16 o   6.6275   2.0356  -0.2526   0.5387   0.2786   0.7013  -1.0173   0.8413   7.5353   3.0326   5.7197   2.7164 1.815578 4.071291 
1 1 1   -3   14   17 o   15.839   2.9939   2.8594   0.9581   3.1130   1.2096   2.4322   1.5698   16.842   3.6919   14.835   4.7142 2.007362 5.987797 
1 1 1   -3   14   18 o   11.060   2.9905   0.8273   0.9688  -0.0278   1.2867   1.9470   1.4723   8.8241   3.8552   13.297   4.5728 -4.472414 5.981069 
1 1 1   -3   14   19 o   13.057   3.0741   2.0562   0.9474   2.5922   1.4061   1.6106   1.2820   14.324   4.4467   11.790   4.2457 2.533876 6.148118 
1 1 1   -3   15    1 o  138.191   2.6423  191.521   7.3006  188.917   10.174  194.286   10.483  137.226   3.7069  139.155   3.7665 -1.929245 5.284657 
1 1 1   -3   15    2 o  128.496   3.4914  165.081   8.9341  176.041   13.408  156.329   11.982  132.291   5.0676  124.702   4.8041 7.589119 6.982846 
1 1 1   -3   15    3 o  195.892   4.6519  373.888   16.412  418.364   31.656  357.539   19.193  203.221   7.7885  188.564   5.0892 14.65714 9.303791 
1 1 1   -3   15    4 o  188.716   4.4239  356.662   15.587  365.759   27.667  352.432   18.867  190.197   7.2733  187.234   5.0382 2.962708 8.847825 
1 1 1   -3   15    5 o  144.927   2.7653  210.750   8.0150  209.927   11.287  211.587   11.384  144.643   3.9016  145.212   3.9197 -0.5685120 5.530519 
1 1 1   -3   15    6 o  214.303   4.0781  460.479   17.427  484.208   25.876  440.781   23.576  219.304   5.8996  209.301   5.6320 10.00266 8.156276 
1 1 1   -3   15    7 o  100.003   2.3899   98.496   4.4100   95.826   5.2650  104.777   8.0733   97.815   2.6913  102.191   3.9501 -4.375908 4.779774 
1 1 1   -3   15    8 o  186.874   3.5634  351.223   13.310  344.150   18.433  358.928   19.239  184.923   4.9838  188.825   5.0944 -3.901947 7.126776 
1 1 1   -3   15    9 o  175.755   3.3530  310.565   11.778  304.104   16.301  317.623   17.037  173.856   4.6880  177.654   4.7951 -3.797363 6.705938 
1 1 1   -3   15   10 o  176.843   3.3812  313.615   11.909  298.331   15.991  332.651   17.846  172.069   4.6467  181.617   4.9132 -9.547485 6.762479 
1 1 1   -3   15   11 f   85.674   1.7155   73.471   2.9350   71.955   4.0244   75.193   4.2898   84.735   2.3747   86.613   2.4764 -1.877159 3.431016 
1 1 1   -3   15   12 o   25.734   1.6408   6.5364   0.8251   6.1861   1.0479   7.1080   1.3387   24.846   2.1087   26.621   2.5143 -1.775312 3.281563 
1 1 1   -3   15   13 o  115.914   2.2538  135.025   5.2152  131.218   7.1225  139.425   7.6572  114.173   3.1192  117.655   3.2541 -3.482399 4.507588 
1 1 1   -3   15   14 o   94.517   1.8781   88.899   3.5090   82.435   4.5654   98.231   5.4854   90.419   2.5246   98.616   2.7812 -8.196533 3.756122 
1 1 1   -3   15   15 o   8.2575   2.4728   0.1125   0.6839   0.2800   0.8359  -0.2265   1.1893   8.0866   3.2882   8.4283   3.6942 -0.3416557 4.945675 
1 1 1   -3   15   16 o   10.957   2.3106  -0.2621   0.7894   3.0483   1.2622  -2.3886   1.0116   16.754   3.8461   5.1599   2.5620 11.59401 4.621257 
1 1 1   -3   15   17 o   24.707   2.1391   5.9645   1.0194   4.6571   1.2597   8.4446   1.7350   21.072   2.9891   28.343   3.0608 -7.271172 4.278238 
1 1 1   -3   15   18 o   34.634   1.9166   12.769   1.3170   12.501   1.7493   13.120   2.0012   34.345   2.5466   34.923   2.8651 -0.5788383 3.833271 
1 1 1   -3   15   19 o   13.595   2.8585   2.0276   0.9565   3.7752   1.4101   0.5381   1.3018   17.656   4.0733   9.5340   4.0116 8.122446 5.717018 
1 1 1   -3   16    1 o  145.807   2.7874  213.172   8.1244  217.478   11.712  209.178   11.279  147.221   3.9777  144.393   3.9058 2.827988 5.574712 
1 1 1   -3   16    2 o  127.608   2.4509  163.049   6.2492  158.666   8.6125  167.923   9.0814  125.803   3.4230  129.413   3.5087 -3.609703 4.901838 
1 1 1   -3   16    3 f   79.630   1.5976   63.354   2.5403   61.353   3.4772   65.645   3.7203   78.285   2.2208   80.974   2.2972 -2.688339 3.195203 
1 1 1   -3   16    4 o  190.192   5.1537  365.230   19.579  377.208   28.568  354.619   26.887  193.096   7.3972  187.288   7.1781 5.808044 10.30747 
1 1 1   -3   16    5 o  102.796   2.8405  105.960   5.8384  108.026   8.3704  104.003   8.1476  103.769   4.0332  101.822   4.0009 1.947853 5.680986 
1 1 1   -3   16    6 o   74.756   1.5354   55.424   2.2821   60.676   3.4644   51.399   3.0333   77.854   2.2249   71.659   2.1165 6.194954 3.070787 
1 1 1   -3   16    7 o   33.667   1.5230   10.507   0.9719   8.9151   1.1689   14.073   1.7493   29.844   1.9583   37.490   2.3330 -7.645555 3.045928 
1 1 1   -3   16    8 o  206.348   3.9399  427.641   16.210  409.411   21.920  449.646   24.082  201.553   5.4377  211.144   5.7028 -9.590088 7.879716 
1 1 1   -3   16    9 o   51.024   1.2812   25.945   1.3021   24.854   1.7502   27.298   1.9486   49.829   1.7562   52.219   1.8658 -2.389599 2.562327 
1 1 1   -3   16   10 o   24.353   1.7682   6.0999   0.8348   6.7542   1.0939   5.1874   1.2919   25.966   2.1064   22.740   2.8405 3.226353 3.536331 
1 1 1   -3   16   11 o  106.017   2.0720  112.062   4.3693  106.074   5.8254  119.762   6.6063  102.814   2.8330  109.220   3.0243 -6.406158 4.143942 
1 1 1   -3   16   12 o   34.871   1.4159   11.724   0.9526   10.561   1.1769   13.932   1.6219   32.467   1.8125   37.274   2.1757 -4.807175 2.831727 
1 1 1   -3   16   13 o   40.524   1.7147   14.631   1.1998   13.048   1.3550   20.377   2.5810   36.067   1.8785   44.981   2.8691 -8.913616 3.429335 
1 1 1   -3   16   14 o   64.400   1.4271   41.563   1.8262   40.322   2.4316   43.169   2.7657   63.320   1.9201   65.479   2.1119 -2.158855 2.854267 
1 1 1   -3   16   15 o   21.383   1.7748   4.3555   0.7256   3.7360   0.8825   5.6488   1.2750   19.206   2.2974   23.559   2.7060 -4.352856 3.549661 
1 1 1   -3   16   16 o   12.207   2.0762   1.7484   0.6518   2.9138   0.7951  -0.6397   1.1382   16.901   2.3522   7.5130   3.4218 9.388266 4.152306 
1 1 1   -3   16   17 o   5.7168   1.8875  -0.6806   0.5214  -0.8769   0.6811  -0.4027   0.8104   5.0285   2.4055   6.4051   2.9092 -1.376581 3.774913 
1 1 1   -3   16   18 o   10.275   2.9660   0.6903   0.9965   1.2978   1.3702   0.0083   1.4519   11.370   4.3341   9.1798   4.0501 2.190561 5.931939 
1 1 1   -3   16   19 o   9.4964   2.7604   0.1944   0.9347   1.5911   1.3572  -1.0657   1.2891   11.805   4.3565   7.1878   3.3913 4.617224 5.520848 
1 1 1   -3   17    1 o   85.278   1.7122   72.665   2.9158   70.358   3.9935   75.300   4.2674   83.833   2.3818   86.724   2.4603 -2.891098 3.424361 
1 1 1   -3   17    2 o   84.845   1.7072   72.026   2.8957   70.643   4.0249   73.511   4.1691   84.002   2.3957   85.689   2.4327 -1.686844 3.414335 
1 1 1   -3   17    3 o   80.313   1.6239   64.472   2.6056   66.572   3.7937   62.597   3.5850   81.548   2.3261   79.078   2.2667 2.469604 3.247881 
1 1 1   -3   17    4 o   60.773   1.3640   36.758   1.6529   34.344   2.2340   39.679   2.4569   58.580   1.9068   62.965   1.9510 -4.384674 2.728055 
1 1 1   -3   17    5 o  198.857   3.7885  397.455   15.059  405.818   21.735  389.733   20.885  200.857   5.4105  196.858   5.3045 3.998444 7.577032 
1 1 1   -3   17    6 o   41.347   1.2980   17.073   1.0721   17.932   1.5622   16.308   1.4741   42.328   1.8453   40.366   1.8260 1.962025 2.596033 
1 1 1   -3   17    7 o   45.362   2.5393   20.612   2.3038   20.612   2.3038  ?   ?    45.362   2.5393  ?   ?       ?      ? 
1 1 1   -3   17    8 o  133.523   5.1518  179.723   13.758  179.723   13.758  ?   ?   133.523   5.1518  ?   ?       ?      ? 
1 1 1   -3   17    9 o   88.660   1.7818   77.952   3.1334   72.678   4.1245   85.151   4.8187   85.159   2.4216   92.160   2.6143 -7.001427 3.563564 
1 1 1   -3   17   10 o   75.923   1.5938   57.647   2.4178   60.436   3.5133   55.138   3.3324   77.664   2.2619   74.182   2.2461 3.481262 3.187627 
1 1 1   -3   17   11 o   83.541   1.7074   69.842   2.8470   67.920   3.8824   72.079   4.1872   82.305   2.3586   84.777   2.4695 -2.471832 3.414893 
1 1 1   -3   17   12 o   72.855   1.5418   52.954   2.2325   50.780   2.9710   55.775   3.3837   71.156   2.0877   74.554   2.2693 -3.398026 3.083529 
1 1 1   -3   17   13 o   57.599   1.4059   32.493   1.5789   29.827   1.9882   37.043   2.5978   54.504   1.8239   60.694   2.1401 -6.190063 2.811844 
1 1 1   -3   17   14 o   25.214   1.7338   6.4629   0.8291   6.5358   1.0253   6.3251   1.4095   25.467   2.0130   24.960   2.8234 0.5064335 3.467515 
1 1 1   -3   17   15 o   12.676   2.5074   1.8018   0.7601   2.6945   0.9446   0.1623   1.2802   15.959   3.0689   9.3919   3.9661 6.567616 5.014829 
1 1 1   -3   17   16 o   34.172   1.3167   11.968   0.8626   12.241   1.0837   11.496   1.4250   34.790   1.5575   33.553   2.1234 1.236713 2.633406 
1 1 1   -3   17   17 o   7.6212   2.3356  -0.4671   0.7466   0.6353   0.9942  -1.8928   1.1307   9.2728   3.6531   5.9696   2.9110 3.303154 4.671134 
1 1 1   -3   17   18 o   8.8993   3.3924   0.7318   0.8395   0.7318   0.8395  ?   ?    8.8993   3.3924  ?   ?       ?      ? 
1 1 1   -3   18    1 o   56.136   1.3577   31.504   1.5231   30.731   2.1047   32.354   2.2070   55.414   1.8991   56.858   1.9408 -1.443642 2.715356 
1 1 1   -3   18    2 o   86.172   1.7393   74.154   2.9922   77.514   4.3958   71.253   4.0845   87.985   2.4980   84.360   2.4209 3.624924 3.478628 
1 1 1   -3   18    3 o  124.728   2.4057  155.781   5.9968  159.681   8.6838  152.226   8.2913  126.215   3.4401  123.240   3.3639 2.975098 4.811439 
1 1 1   -3   18    4 o  179.169   3.4188  322.083   12.234  332.944   17.882  312.526   16.773  181.989   4.9130  176.349   4.7557 5.639404 6.837679 
1 1 1   -3   18    5 o   96.753   1.9106   93.322   3.6836   99.088   5.5026   88.640   4.9586   99.443   2.7667   94.063   2.6358 5.379723 3.821284 
1 1 1   -3   18    6 o   98.116   1.9340   96.064   3.7834   91.743   5.1131  101.292   5.6244   95.692   2.6716  100.540   2.7971 -4.847412 3.867977 
1 1 1   -3   18    7 o   86.387   2.1340   73.692   3.4167   71.872   4.0959   77.855   6.1950   84.703   2.4178   88.072   3.5170 -3.368958 4.267935 
1 1 1   -3   18    8 o  187.572   3.5946  353.099   13.425  335.025   17.987  375.826   20.170  182.235   4.9352  192.910   5.2278 -10.67522 7.189297 
1 1 1   -3   18    9 o   84.422   1.7268   70.691   2.8955   77.700   4.4226   65.433   3.8305   88.041   2.5117   80.804   2.3703 7.237328 3.453506 
1 1 1   -3   18   10 o   84.662   2.4900   72.081   4.2125   72.007   5.8360   72.162   6.0867   84.627   3.4481   84.698   3.5932 -0.7117462E-01 4.980000 
1 1 1   -3   18   11 o  105.692   2.5616  112.702   5.1472  112.265   8.7510  112.933   6.3645  105.405   4.1511  105.980   3.0027 -0.5750961 5.123286 
1 1 1   -3   18   12 o   74.133   1.5947   54.901   2.3498   52.652   3.1272   57.817   3.5610   72.413   2.1593   75.853   2.3473 -3.440041 3.189444 
1 1 1   -3   18   13 o   53.619   1.5852   29.233   1.6827   25.024   2.4161   33.198   2.3450   49.802   2.4257   57.436   2.0414 -7.633568 3.170412 
1 1 1   -3   18   14 o   11.730   3.3529   0.7952   1.1616   0.9862   1.3906   0.3543   2.1129   11.396   4.3598   12.064   5.0950 -0.6676035 6.705714 
1 1 1   -3   18   15 o   37.731   1.4969   14.284   1.1167   15.559   1.7415   13.394   1.4552   39.113   2.2263   36.348   2.0017 2.764961 2.993861 
1 1 1   -3   18   16 o   18.842   2.3491   4.3045   0.7642   5.1140   0.9340   2.6654   1.3290   22.350   2.0895   15.334   4.2080 7.016116 4.698250 
1 1 1   -3   18   17 o   6.7160   2.1734  -0.4460   0.6364  -0.5198   0.8100  -0.3270   1.0289   6.1186   2.8243   7.3134   3.3043 -1.194767 4.346819 
1 1 1   -3   18   18 o   7.3604   2.4052  -0.4532   0.6898  -0.5452   0.7856  -0.1436   1.4411   5.9319   2.7547   8.7889   3.9435 -2.856960 4.810332 
1 1 1   -3   19    1 o   65.861   1.5026   43.259   1.9733   41.368   2.6692   45.538   2.9305   64.282   2.0762   67.441   2.1727 -3.158195 3.005150 
1 1 1   -3   19    2 o  238.417   4.5603  574.572   21.744  577.766   30.930  571.450   30.575  239.064   6.4689  237.769   6.4296 1.294739 9.120687 
1 1 1   -3   19    3 o  271.515   5.2051  746.936   28.243  766.039   40.938  729.587   39.013  274.778   7.4494  268.252   7.2717 6.526367 10.41013 
1 1 1   -3   19    4 o  261.389   5.0040  692.042   26.158  697.209   37.269  687.025   36.722  262.338   7.1033  260.440   7.0501 1.897919 10.00802 
1 1 1   -3   19    5 o  174.066   3.3296  304.718   11.587  309.932   16.660  299.833   16.127  175.499   4.7464  172.633   4.6708 2.865906 6.659228 
1 1 1   -3   19    6 o   89.814   1.8096   80.823   3.2501   80.421   4.5556   81.241   4.6382   89.587   2.5426   90.040   2.5756 -0.4530106 3.619199 
1 1 1   -3   19    7 o   95.993   1.9308   92.356   3.7061   94.495   5.3087   90.321   5.1762   97.077   2.7343   94.910   2.7269 2.167358 3.861652 
1 1 1   -3   19    8 o   41.494   1.5062   17.151   1.2332   16.682   1.6069   17.824   1.9233   40.813   1.9686   42.176   2.2801 -1.363632 3.012374 
1 1 1   -3   19    9 o   97.464   1.9476   95.259   3.7941   93.987   5.2614   96.636   5.4764   96.791   2.7179   98.137   2.7902 -1.345879 3.895152 
1 1 1   -3   19   11 o   23.634   3.4072   6.0128   1.4844   6.4426   1.8133   5.1398   2.5844   25.264   3.5887   22.005   5.7928 3.259409 6.814329 
1 1 1   -3   19   12 o   8.0235   2.5954  -0.8197   0.9189   0.0383   1.0226  -4.4188   2.0943   8.3219   3.5310   7.7251   3.8046 0.5968657 5.190708 
1 1 1   -3   19   13 o   45.271   2.0086   20.651   1.7818   20.033   2.2855   21.608   2.8450   44.478   2.5693   46.065   3.0880 -1.587429 4.017121 
1 1 1   -3   19   14 o   8.0599   2.5980  -0.8475   0.8714  -1.1774   1.0674  -0.1883   1.5088   6.5531   3.0901   9.5668   4.1773 -3.013689 5.195974 
1 1 1   -3   19   15 o   44.781   1.3225   20.206   1.1631   19.640   1.4996   21.060   1.8427   44.054   1.7019   45.508   2.0246 -1.453812 2.644915 
1 1 1   -3   19   16 o   19.683   2.2612   4.4201   0.8012   4.9535   1.0047   3.4885   1.3279   21.864   2.2975   17.502   3.8952 4.362234 4.522309 
1 1 1   -3   19   17 o   8.8643   2.4935   0.5948   0.6695   0.8384   0.8536   0.2055   1.0793   9.3213   3.4520   8.4073   3.5993 0.9140224 4.987065 
1 1 1   -3   19   18 o   10.282   2.4424   1.1740   0.6131   1.5397   0.8449   0.7671   0.8912   11.491   3.4231   9.0735   3.4847 2.417383 4.884769 
1 1 1   -3   20    1 o   25.520   2.1697   6.5957   1.0948   7.1136   1.4802   5.9701   1.6267   26.643   2.7778   24.397   3.3339 2.246437 4.339441 
1 1 1   -3   20    2 o   47.868   1.4780   22.665   1.4054   20.618   1.8600   25.389   2.1455   45.381   2.0494   50.356   2.1303 -4.974789 2.956053 
1 1 1   -3   20    3 o   76.167   2.0723   57.398   2.9055   56.254   3.4678   60.093   5.3224   74.945   2.3136   77.389   3.4387 -2.443939 4.144540 
1 1 1   -3   20    4 o   97.632   1.9577   95.174   3.8118  100.205   5.6562   90.987   5.1593   99.982   2.8286   95.282   2.7074 4.700111 3.915491 
1 1 1   -3   20    5 o  162.535   3.1302  265.194   10.153  255.512   13.817  276.559   14.969  159.340   4.3355  165.729   4.5162 -6.388123 6.260400 
1 1 1   -3   20    7 o   70.943   2.1668   50.321   3.0671   47.870   4.1651   53.224   4.5333   69.067   3.0152   72.819   3.1127 -3.751183 4.333672 
1 1 1   -3   20    8 o  111.633   3.1077  123.253   6.8367  112.544   8.8067  139.496   10.846  105.693   4.1661  117.573   4.6124 -11.87915 6.215399 
1 1 1   -3   20    9 o   36.090   1.6909   12.606   1.1880   11.219   1.4879   15.046   1.9733   33.454   2.2238   38.727   2.5477 -5.272663 3.381754 
1 1 1   -3   20   10 o   10.742   2.9835   0.5083   1.0137   1.3679   1.2812  -0.9305   1.6575   12.269   4.2612   9.2152   4.1770 3.053920 5.967046 
1 1 1   -3   20   11 o   56.314   1.4327   31.188   1.5806   28.801   2.0105   35.051   2.5578   53.568   1.8765   59.059   2.1654 -5.491032 2.865398 
1 1 1   -3   20   12 o   40.659   1.5069   16.161   1.1790   14.978   1.4564   18.411   2.0081   38.594   1.8869   42.724   2.3501 -4.130283 3.013870 
1 1 1   -3   20   13 o   12.066   2.9840   1.3959   0.8936   1.7176   1.1162   0.8217   1.4913   12.832   3.9576   11.300   4.4670 1.531846 5.967988 
1 1 1   -3   20   14 o   27.656   2.5413   7.9997   1.3606   8.0455   1.7264   7.9248   2.2103   27.912   3.0925   27.400   4.0335 0.5123348 5.082556 
1 1 1   -3   20   15 o   33.550   1.8319   11.569   1.2229   12.668   1.8474   10.712   1.6316   34.931   2.6443   32.169   2.5360 2.762821 3.663787 
1 1 1   -3   20   16 o   12.187   2.7977   1.7033   0.7694   1.8459   0.9426   1.4187   1.3317   12.712   3.5647   11.662   4.3130 1.049749 5.595434 
1 1 1   -3   20   17 o   8.6419   2.5450   0.4429   0.7274   0.5476   0.9556   0.2986   1.1218   8.6814   3.5209   8.6024   3.6757 0.7907200E-01 5.089941 
1 1 1   -3   21    1 f  120.989   3.3618  147.410   8.1311  150.202   11.719  144.818   11.291  122.084   4.7993  119.894   4.7090 2.190918 6.723695 
1 1 1   -3   21    2 o  116.430   3.2480  135.817   7.5350  128.727   10.137  144.571   11.264  113.072   4.4827  119.788   4.7015 -6.715759 6.496015 
1 1 1   -3   21    3 o  114.429   3.1941  131.781   7.3065  128.758   10.143  135.040   10.533  113.072   4.4854  115.786   4.5486 -2.713776 6.388189 
1 1 1   -3   21    4 o   97.762   3.9075   0.0000   0.0000  ?   ?    96.112   7.6401  ?   ?    97.762   3.9075      ?      ? 
1 1 1   -3   21    5 o   86.822   1.8170   74.933   3.1340   70.364   4.1529   80.976   4.7765   83.782   2.4784   89.862   2.6577 -6.079704 3.633986 
1 1 1   -3   21    6 o   83.305   1.7565   67.818   2.8752   60.847   3.6723   78.860   4.6217   77.922   2.3564   88.689   2.6056 -10.76647 3.513053 
1 1 1   -3   21    7 o   39.711   1.9469   15.521   1.5181   17.366   2.4368   14.350   1.9408   41.594   2.9293   37.827   2.5653 3.766724 3.893806 
1 1 1   -3   21    8 o   22.684   2.6358   5.1855   1.1339   4.9572   1.4286   5.5742   1.8639   22.209   3.2164   23.159   4.1767 -0.9503880 5.271634 
1 1 1   -3   21    9 o   32.579   1.8579   10.594   1.1749   10.390   1.4850   10.936   1.9212   32.179   2.3074   32.980   2.9126 -0.8013039 3.715830 
1 1 1   -3   21   10 o   55.542   1.4633   30.672   1.6053   29.193   2.0900   32.801   2.5070   53.938   1.9374   57.147   2.1935 -3.208267 2.926611 
1 1 1   -3   21   11 o   23.094   2.2876   5.3804   0.9993   5.3071   1.2246   5.5264   1.7285   22.916   2.6720   23.272   3.7138 -0.3554764 4.575111 
1 1 1   -3   21   12 o   20.521   2.6483   4.2011   1.0058   3.7866   1.2169   5.0944   1.7864   19.244   3.1619   21.798   4.2494 -2.553854 5.296695 
1 1 1   -3   21   13 o   12.072   3.0367   1.3509   0.8943   1.3334   1.1108   1.3831   1.5076   11.660   3.9734   12.484   4.5933 -0.8239021 6.073434 
1 1 1   -3   21   14 o   32.138   1.9083   10.630   1.2204   10.821   1.8254   10.476   1.6412   32.354   2.8210   31.922   2.5706 0.4316597 3.816552 
1 1 1   -3   21   15 o   19.840   3.0536   4.5235   1.1731   4.9913   1.7589   4.1487   1.5744   20.744   4.3759   18.937   4.2603 1.806705 6.107241 
1 1 1   -3   21   16 o   10.890   3.1171   0.7410   0.8059   0.5267   0.8781   1.8860   2.0296   8.5441   3.4118   13.235   5.2178 -4.690811 6.234263 
1 1 1   -3   21   17 o   13.035   2.7683   1.9114   0.8049   1.1922   1.0598   2.8916   1.2372   10.578   3.8552   15.492   3.9739 -4.913166 5.536682 
1 1 1   -3   22    1 o   77.674   1.7230   60.153   2.6663   57.048   3.5846   63.999   3.9892   75.447   2.3756   79.901   2.4963 -4.454849 3.446021 
1 1 1   -3   22    2 o  134.113   3.7222  180.781   9.9353  171.894   13.290  192.039   14.958  130.444   5.0943  137.781   5.4283 -7.337494 7.444354 
1 1 1   -3   22    3 o  151.080   5.8568  231.307   17.697  231.307   17.697  ?   ?   151.080   5.8568  ?   ?       ?      ? 
1 1 1   -3   22    4 o   75.184   1.6924   56.657   2.5437   56.915   3.5493   56.384   3.6473   75.363   2.3548   75.005   2.4314 0.3577271 3.384797 
1 1 1   -3   22    5 o  126.528   2.4765  160.715   6.2608  157.044   8.6290  164.795   9.0978  125.013   3.4512  128.043   3.5526 -3.029373 4.953008 
1 1 1   -3   22    6 o  153.950   2.9794  238.527   9.1607  231.598   12.561  246.398   13.389  151.586   4.1433  156.313   4.2826 -4.726898 5.958819 
1 1 1   -3   22    7 o   71.901   1.9972   52.577   2.8154   48.118   4.3291   55.845   3.7062   69.192   3.1283   74.611   2.4837 -5.418465 3.994381 
1 1 1   -3   22    8 o   68.269   1.6159   43.701   2.0996   37.566   2.5390   56.972   3.7342   61.206   2.0741   75.331   2.4785 -14.12481 3.231897 
1 1 1   -3   22    9 o   73.269   1.6491   51.650   2.3330   45.836   2.8819   62.703   3.9737   67.569   2.1326   78.970   2.5160 -11.40025 3.298175 
1 1 1   -3   22   10 o   55.396   1.4888   30.261   1.6074   28.312   2.0281   33.553   2.6362   53.075   1.9106   57.717   2.2838 -4.641586 2.977557 
1 1 1   -3   22   11 o   47.809   1.4571   22.324   1.3472   20.439   1.6734   25.797   2.2712   45.065   1.8566   50.554   2.2463 -5.488396 2.914283 
1 1 1   -3   22   12 o   17.920   3.4180   3.2701   1.0795   3.1210   1.2111   3.8463   2.3811   17.085   3.6510   18.755   5.7795 -1.669563 6.836060 
1 1 1   -3   22   13 o   10.290   2.8646   0.6955   0.8909   1.1931   1.0704  -0.4261   1.6070   11.129   3.8920   9.4510   4.2043 1.678342 5.729231 
1 1 1   -3   22   14 o   14.592   3.3057   2.3107   1.1388   3.3172   1.6407   1.3751   1.5819   16.927   4.6886   12.257   4.6614 4.669631 6.611452 
1 1 1   -3   22   15 o   14.351   3.4330   2.4905   1.2067   1.7681   1.7991   3.0812   1.6270   12.883   4.9501   15.820   4.7580 -2.936889 6.866005 
1 1 1   -3   22   16 o   16.257   2.9427   3.2379   0.9391   3.1669   1.1823   3.3594   1.5458   16.330   3.7044   16.185   4.5734 0.1448154 5.885488 
1 1 1   -3   23    1 o   39.090   1.9481   15.212   1.5168   13.588   2.0508   17.173   2.2538   36.803   2.7862   41.377   2.7235 -4.573513 3.896199 
1 1 1   -3   23    2 o  146.445   2.8552  215.532   8.3497  209.194   11.434  222.773   12.222  144.160   3.9658  148.730   4.1087 -4.569717 5.710403 
1 1 1   -3   23    3 f  101.468   2.5292  103.795   4.8894  102.672   8.2621  104.399   6.0656  100.958   4.0918  101.979   2.9740 -1.020775 5.058406 
1 1 1   -3   23    4 o   61.628   2.2184   0.0000   0.0000  ?   ?    38.066   2.7343  ?   ?    61.628   2.2184      ?      ? 
1 1 1   -3   23    5 o   76.669   2.4650   58.956   3.7620   57.494   5.0532   60.774   5.6349   75.624   3.3410   77.714   3.6254 -2.090698 4.930094 
1 1 1   -3   23    6 o   56.201   1.8423   31.978   2.0078   30.582   3.2275   32.860   2.5644   55.163   2.9254   57.239   2.2401 -2.076263 3.684522 
1 1 1   -3   23    7 o   10.546   3.3920  -1.7832   1.6363  -3.5586   2.3929  -0.2239   2.2426   9.1889   4.4228   11.904   5.1441 -2.715204 6.784086 
1 1 1   -3   23    8 o   34.121   1.9921   11.199   1.3276   9.2575   1.6748   14.482   2.1779   30.324   2.7615   37.917   2.8719 -7.593374 3.984148 
1 1 1   -3   23    9 o   40.318   1.7409   16.025   1.3317   15.289   1.6252   17.528   2.3231   38.987   2.0843   41.648   2.7890 -2.661518 3.481766 
1 1 1   -3   23   10 f   43.776   1.5767   19.155   1.3334   18.682   1.6715   19.982   2.2111   43.085   1.9397   44.467   2.4862 -1.382866 3.153390 
1 1 1   -3   23   11 o   16.962   3.1237   3.0974   1.0127   3.1015   1.2121   3.0878   1.8426   17.024   3.6651   16.901   5.0595 0.1224976 6.247495 
1 1 1   -3   23   12 o   32.194   2.0757   10.651   1.3357   10.159   1.8619   11.174   1.9173   31.419   2.9630   32.968   2.9077 -1.549114 4.151423 
1 1 1   -3   23   13 o   23.243   2.5865   5.8604   1.1645   6.0743   1.5679   5.5972   1.7390   24.002   3.2663   22.485   4.0115 1.516865 5.173056 
1 1 1   -3   23   14 o   12.954   3.3743   1.5819   1.2034   2.6754   1.7586   0.6187   1.6504   15.087   4.9994   10.820   4.5331 4.266357 6.748570 
1 1 1   -3   23   15 o   18.152   3.5888   4.1080   1.2938   3.8680   1.5695   4.6169   2.2855   17.820   4.4196   18.483   5.6554 -0.6629410 7.177513 
1 1 1   -3   23   16 o   9.5382   4.4944   0.0000   0.0000  ?   ?   -1.2904   2.2499  ?   ?    9.5382   4.4944      ?      ? 
1 1 1   -3   24    1 o   92.897   1.9650   85.903   3.6252   80.932   4.7984   92.513   5.5333   89.805   2.6716   95.988   2.8823 -6.183159 3.929995 
1 1 1   -3   24    2 o  123.199   2.4454  150.330   5.9543  138.348   7.7371  167.735   9.3248  117.304   3.2979  129.094   3.6116 -11.78957 4.890815 
1 1 1   -3   24    3 o  117.789   2.3542  136.660   5.4587  124.270   7.0093  155.757   8.7018  111.182   3.1522  124.397   3.4976 -13.21504 4.708460 
1 1 1   -3   24    4 o   51.799   1.6629   26.524   1.7015   24.571   2.2088   29.375   2.6686   49.496   2.2312   54.101   2.4663 -4.604942 3.325820 
1 1 1   -3   24    5 o  121.421   2.4091  147.313   5.8118  138.635   7.7063  158.760   8.8503  117.339   3.2838  125.502   3.5259 -8.162422 4.818252 
1 1 1   -3   24    6 o   14.255   3.5578   1.8334   1.2521   2.0568   1.5915   1.4705   2.0283   14.501   4.7561   14.008   5.2926 0.4929800 7.115606 
1 1 1   -3   24    7 o   59.062   1.6826   35.203   1.9804   37.621   2.7563   32.623   2.8472   61.182   2.2526   56.941   2.5002 4.241550 3.365243 
1 1 1   -3   24    8 o   68.332   2.3843   46.391   3.1597   43.415   3.9546   51.646   5.2543   65.474   3.0200   71.190   3.6903 -5.716827 4.768544 
1 1 1   -3   24    9 o   13.751   4.0052   0.3818   1.6127  -0.2694   1.8826   2.1766   3.1253   10.687   4.6664   16.814   6.5108 -6.126439 8.010358 
1 1 1   -3   24   10 o   10.035   2.9533   0.3420   0.9711   0.9255   1.1079  -1.5923   2.0172   10.580   3.9297   9.4896   4.4096 1.090487 5.906519 
1 1 1   -3   24   11 o   19.325   3.0462   3.7784   1.0798   3.2275   1.2912   5.0598   1.9692   17.259   3.8411   21.391   4.7289 -4.132656 6.092324 
1 1 1   -3   24   12 o   17.888   3.2486   3.4675   1.1031   3.2354   1.3259   3.9893   1.9881   17.133   3.9480   18.643   5.1602 -1.510479 6.497280 
1 1 1   -3   24   13 o   14.313   5.4937   0.0000   0.0000  ?   ?    2.0599   2.2140  ?   ?    14.313   5.4937      ?      ? 
1 1 1   -3   24   14 o   6.5618   3.2471   0.0000   0.0000  ?   ?   -3.1128   1.5832  ?   ?    6.5618   3.2471      ?      ? 
1 1 1   -3   24   15 o   8.7989   2.8654  -0.6565   1.1792   0.0032   1.6979  -1.2710   1.6388   9.5720   4.2880   8.0258   3.8019 1.546160 5.730752 
1 1 1   -3   25    1 o   67.485   1.7392   45.412   2.3319   43.178   3.0953   48.344   3.5462   65.590   2.3596   69.380   2.5557 -3.790520 3.478377 
1 1 1   -3   25    2 o   86.234   1.9154   74.709   3.3003   74.327   4.5621   75.128   4.7800   86.012   2.6520   86.457   2.7644 -0.4448242 3.830842 
1 1 1   -3   25    4 o  114.975   2.3141  132.503   5.2940  126.082   7.0729  140.682   7.9831  111.858   3.1616  118.093   3.3800 -6.234947 4.628182 
1 1 1   -3   25    5 o   15.383   3.5942   2.3346   1.3159   2.9399   1.7017   1.4343   2.0754   16.767   4.8180   13.999   5.3347 2.768249 7.188323 
1 1 1   -3   25    6 o   44.394   1.7373   19.175   1.4946   17.323   1.8598   22.552   2.5116   41.497   2.2408   47.291   2.6554 -5.793732 3.474588 
1 1 1   -3   25    7 o   33.461   2.1922   11.009   1.4276   9.9556   1.7894   12.855   2.3680   31.362   2.8527   35.560   3.3295 -4.197948 4.384472 
1 1 1   -3   25    8 f   32.993   2.1202   10.620   1.3455   9.5665   1.6557   12.668   2.3090   30.731   2.6939   35.255   3.2746 -4.524570 4.240302 
1 1 1   -3   25    9 o   13.606   3.1490   1.8789   1.0786   2.7670   1.3569   0.3549   1.7775   15.999   4.1908   11.213   4.7012 4.786333 6.297975 
1 1 1   -3   25   10 o   16.443   3.6299   3.0225   1.5184   4.4714   1.8362  -0.1115   2.7005   20.143   4.6489   12.742   5.5760 7.400873 7.259747 
1 1 1   -3   25   11 o   33.908   2.8345   12.713   1.8207   16.122   2.4833   8.7510   2.6773   39.413   3.1503   28.403   4.7130 11.00980 5.668966 
1 1 1   -3   25   12 o   9.3869   3.2295  -2.9831   1.5293  -3.4657   1.7632  -1.5175   3.0727   7.0584   3.4768   11.716   5.4433 -4.657128 6.458909 
1 1 1   -3   25   13 o   12.152   3.3836   1.3097   1.1883   1.6806   1.8768   1.0616   1.5352   12.986   5.0418   11.318   4.5139 1.667757 6.767214 
1 1 1   -3   25   14 o   11.262   3.3111   1.0462   1.2368   0.6767   1.8699   1.3335   1.6490   10.896   4.7027   11.628   4.6625 -0.7323456 6.622273 
1 1 1   -3   25   15 o   11.798   3.2896   1.3919   1.1917   0.5161   1.7208   2.1989   1.6518   10.317   4.4827   13.280   4.8156 -2.962953 6.579141 
1 1 1   -3   26    1 o   32.943   2.5071   11.721   1.5398   15.063   2.0656   7.5409   2.3099   38.672   2.6706   27.215   4.2439 11.45732 5.014249 
1 1 1   -3   26    2 o   64.879   2.3682   43.640   2.7057   44.915   3.1788   40.289   5.1553   66.824   2.3785   62.933   4.0958 3.890934 4.736328 
1 1 1   -3   26    3 o   64.266   1.7084   41.263   2.1805   39.142   2.8889   44.071   3.3241   62.378   2.3156   66.154   2.5124 -3.776356 3.416767 
1 1 1   -3   26    4 o   35.634   2.0072   12.998   1.3919   13.653   1.8008   12.026   2.1937   36.811   2.4459   34.458   3.1832 2.353344 4.014404 
1 1 1   -3   26    5 o   92.553   1.9629   85.868   3.6002   81.373   4.7317   92.048   5.5481   89.752   2.6360   95.354   2.9092 -5.601372 3.925827 
1 1 1   -3   26    6 o   47.759   1.9969   22.954   1.9074   22.954   1.9074  ?   ?    47.759   1.9969  ?   ?       ?      ? 
1 1 1   -3   26    7 f   12.958   3.7634   0.6281   1.5211   0.1407   1.9145   1.4624   2.5049   11.299   4.8141   14.617   5.7859 -3.318273 7.526759 
1 1 1   -3   26    8 o   17.733   3.9308   3.3916   1.5367   3.4410   1.9996   3.3203   2.4016   17.775   5.2604   17.691   5.8424 0.8353996E-01 7.861602 
1 1 1   -3   26    9 o   9.1972   2.8918  -0.4163   1.0675   0.1489   1.3157  -1.5051   1.8261   9.4600   4.0091   8.9343   4.1685 0.5256882 5.783546 
1 1 1   -3   26   10 o   16.055   3.3433   2.8186   1.0853   2.8037   1.2937   2.8539   1.9940   15.959   4.0458   16.150   5.3236 -0.1907272 6.686543 
1 1 1   -3   26   11 o   16.297   3.7686   2.2292   1.1843   1.5532   1.3136   5.1646   2.7373   12.274   4.3097   20.321   6.1835 -8.047185 7.537211 
1 1 1   -3   26   12 o   23.572   2.8309   6.3604   1.1493   6.5872   1.3626   5.8012   2.1394   25.077   2.7169   22.066   4.9675 3.010696 5.661896 
1 1 1   -3   26   13 f   28.996   2.0503   9.0938   1.1627   9.2967   1.5098   8.7981   1.8225   29.630   2.5477   28.362   3.2130 1.267960 4.100510 
1 1 1   -3   26   14 o   10.037   3.1196  -0.1042   1.2300   1.3420   1.9120  -1.1253   1.6066   11.958   4.9360   8.1154   3.8163 3.842918 6.239246 
1 1 1   -3   27    1 o   74.831   2.5020   56.967   3.7396   55.297   5.1336   58.856   5.4585   73.685   3.4835   75.976   3.5923 -2.290359 5.003906 
1 1 1   -3   27    2 o   15.639   5.9212   1.9671   2.5433   1.9671   2.5433  ?   ?    15.639   5.9212  ?   ?       ?      ? 
1 1 1   -3   27    3 o   71.755   2.4309   50.510   3.4083   43.910   4.2950   61.733   5.6009   65.720   3.2677   77.789   3.6000 -12.06930 4.861880 
1 1 1   -3   27    4 o   22.684   2.7067   5.0311   1.1681   3.9575   1.4596   6.9439   1.9482   19.319   3.9140   26.049   3.7396 -6.729130 5.413317 
1 1 1   -3   27    5 o   18.408   3.4609   3.5946   1.2485   3.4165   1.5368   3.9404   2.1413   17.801   4.3480   19.015   5.3857 -1.214306 6.921756 
1 1 1   -3   27    6 o   72.195   1.6769   52.040   2.3840   48.565   3.0717   57.303   3.7805   69.272   2.2171   75.117   2.5164 -5.844894 3.353815 
1 1 1   -3   27    7 o   75.426   1.7149   56.365   2.5333   51.576   3.2175   64.175   4.1092   71.381   2.2538   79.472   2.5853 -8.091057 3.429764 
1 1 1   -3   27    8 o   49.578   1.5952   23.656   1.5181   20.597   1.8573   29.812   2.6348   45.075   2.0603   54.082   2.4359 -9.006763 3.190368 
1 1 1   -3   27    9 o   19.434   3.0113   4.1517   1.1046   4.1046   1.3824   4.2350   1.8372   19.480   3.6824   19.387   4.7656 0.9314537E-01 6.022590 
1 1 1   -3   27   10 o   9.2021   2.8989  -0.2461   1.0523   0.2016   1.2645  -1.2544   1.8978   9.2134   3.9185   9.1908   4.2732 0.2252102E-01 5.797843 
1 1 1   -3   27   11 o   15.631   3.4822   2.6117   1.4203   4.8520   1.9965   0.3161   2.0210   20.074   4.9886   11.188   4.8597 8.885396 6.964375 
1 1 1   -3   27   12 o   23.564   2.9363   6.9222   1.2220   7.9014   1.5099   5.0636   2.0803   27.208   2.7747   19.920   5.1756 7.288170 5.872506 
1 1 1   -3   27   13 o   9.1955   2.9141  -0.1424   1.0797  -0.5283   1.3767   0.4742   1.7403   8.0860   3.7121   10.305   4.4931 -2.219011 5.828140 
1 1 1   -3   28    1 o   10.131   3.1432  -0.2667   1.2140   0.1152   1.5488  -0.8753   1.9551   10.191   4.3356   10.070   4.5521 0.1209011 6.286433 
1 1 1   -3   28    2 o   16.073   4.3159   2.2671   1.9224   3.1625   2.2422  -0.2175   3.7349   17.285   5.6452   14.861   6.5299 2.424028 8.631818 
1 1 1   -3   28    3 o   49.777   1.7163   24.960   1.6688   24.345   2.1301   25.937   2.6852   49.059   2.1709   50.494   2.6589 -1.435196 3.432554 
1 1 1   -3   28    4 o   51.554   1.6767   26.188   1.6721   24.168   2.0802   29.877   2.8110   48.892   2.1273   54.217   2.5923 -5.325397 3.353487 
1 1 1   -3   28    5 o   21.348   3.0570   5.2486   1.2071   6.1002   1.4953   3.6551   2.0453   24.425   3.0609   18.271   5.2926 6.154400 6.113986 
1 1 1   -3   28    6 o   24.985   2.4570   6.5574   1.1680   6.7863   1.4612   6.1524   1.9437   25.742   2.8382   24.227   4.0114 1.514677 4.913914 
1 1 1   -3   28    7 o   8.4680   2.8351  -2.1799   1.1867  -2.9923   1.4605  -0.6011   2.0360   6.4526   3.1780   10.483   4.6959 -4.030642 5.670223 
1 1 1   -3   28    8 f   20.618   2.9171   4.6206   1.1182   4.5886   1.3703   4.6845   1.9349   20.946   3.2709   20.289   4.8312 0.6577702 5.834257 
1 1 1   -3   28    9 o   14.075   3.5223   1.9651   1.1689   1.6190   1.4050   2.7431   2.1065   12.554   4.4522   15.597   5.4594 -3.043179 7.044686 
1 1 1   -3   28   10 o   14.447   3.4846   2.3698   1.1542   2.4242   1.3746   2.2397   2.1252   14.492   4.3762   14.401   5.4240 0.9173107E-01 6.969285 
1 1 1   -3   28   11 f   13.854   3.3349   1.5039   1.1572   0.1732   1.3982   4.3974   2.0617   9.2948   4.0398   18.413   5.3072 -9.117788 6.669815 
1 1 1   -3   28   12 o   9.6194   2.9966   0.0028   1.1198  -0.7037   1.4552   1.0286   1.7535   8.0943   3.7551   11.144   4.6708 -3.050105 5.993108 
1 1 1   -3   28   13 o   12.331   3.3017   1.7605   1.1340   1.1418   1.5242   2.5276   1.6972   10.875   4.4342   13.787   4.8930 -2.911863 6.603323 
1 1 1   -3   29    1 o   37.108   2.0386   13.930   1.4577   13.537   1.8203   14.633   2.4337   36.489   2.4943   37.728   3.2253 -1.239540 4.077266 
1 1 1   -3   29    2 o   18.985   3.9305   3.8925   1.5986   2.9811   2.1271   5.0754   2.4234   16.732   5.4984   21.238   5.6180 -4.505922 7.860918 
1 1 1   -3   29    3 f   15.569   3.7387   2.5198   1.3549   2.6435   1.6694   2.2811   2.3192   15.647   4.8427   15.490   5.6974 0.1569262 7.477448 
1 1 1   -3   29    4 f   15.838   3.6363   2.6572   1.2807   2.5607   1.5956   2.8317   2.1469   15.361   4.7305   16.314   5.5239 -0.9523935 7.272680 
1 1 1   -3   29    5 o   55.195   2.4542   30.352   2.5339   27.998   3.0347   35.771   4.6045   52.148   2.9097   58.241   3.9529 -6.093155 4.908357 
1 1 1   -3   29    6 o   56.669   2.4180   33.743   2.6573   34.317   3.3915   32.832   4.2765   57.616   2.9432   55.722   3.8374 1.894173 4.836070 
1 1 1   -3   29    7 o   20.158   2.9434   4.6146   1.0783   4.7928   1.2951   4.2117   1.9471   21.381   3.0286   18.935   5.0481 2.446018 5.886890 
1 1 1   -3   29    8 o   9.6240   3.0490  -0.3072   1.1635  -0.0770   1.4194  -0.7788   2.0313   9.2156   4.0375   10.032   4.5699 -0.8168669 6.097950 
1 1 1   -3   29    9 f   8.5352   2.8555  -1.4566   1.2368  -0.9682   1.4989  -2.4986   2.1894   8.2254   3.8140   8.8450   4.2508 -0.6195860 5.711043 
1 1 1   -3   29   10 o   11.612   3.4494   0.9485   1.2683   0.8727   1.5135   1.1275   2.3244   10.764   4.4087   12.460   5.3064 -1.695628 6.898869 
1 1 1   -3   29   11 o   8.6420   2.8628  -0.8560   1.1945  -0.8744   1.5076  -0.8248   1.9579   8.0490   3.7673   9.2350   4.3117 -1.186081 5.725674 
1 1 1   -3   29   12 o   7.2399   2.5146  -2.7106   1.2221  -3.0892   1.6018  -2.1832   1.8904   6.5479   3.2465   7.9318   3.8409 -1.383923 5.029156 
1 1 1   -3   30    1 o   12.622   3.5763   1.1084   1.3414   1.2823   1.6666   0.7885   2.2605   12.443   4.7692   12.801   5.3305 -0.3584881 7.152537 
1 1 1   -3   30    2 o   32.859   2.3190   10.888   1.4893   9.7059   1.8800   12.881   2.4404   30.617   3.0703   35.102   3.4762 -4.485197 4.637944 
1 1 1   -3   30    3 o   52.956   1.7248   28.477   1.7711   27.807   2.2345   29.609   2.9048   52.265   2.1377   53.647   2.7074 -1.382359 3.449559 
1 1 1   -3   30    4 o   31.764   2.2772   10.682   1.3628   10.957   1.6841   10.160   2.3196   32.616   2.5817   30.912   3.7519 1.704233 4.554345 
1 1 1   -3   30    5 o   20.845   3.2563   4.5518   1.2452   3.7642   1.4868   6.4017   2.2786   18.258   4.1626   23.431   5.0085 -5.173470 6.512523 
1 1 1   -3   30    6 o   32.956   2.1805   11.027   1.3918   9.9319   1.7308   13.032   2.3414   30.861   2.8041   35.051   3.3400 -4.190056 4.361055 
1 1 1   -3   30    7 o   17.096   3.6350   3.0785   1.3216   1.9577   1.6070   5.4204   2.3229   13.362   4.7592   20.831   5.4956 -7.468735 7.269930 
1 1 1   -3   30    8 o   11.111   3.3270   0.5797   1.3360   1.4326   1.6478  -1.0566   2.2825   12.136   4.7218   10.086   4.6882 2.049438 6.653917 
1 1 1   -3   30    9 o   8.4874   2.8827  -1.8985   1.2995  -2.2200   1.5845  -1.2380   2.2710   7.1893   3.4916   9.7856   4.5879 -2.596260 5.765400 
1 1 1   -3   31    1 o   14.587   3.4853   2.1648   1.4810   3.9663   1.8274  -1.2831   2.5282   18.413   4.8819   10.760   4.9756 7.652997 6.970652 
1 1 1   -3   31    2 o   10.836   3.3695   0.0036   1.3340  -0.1114   1.6323   0.2350   2.3149   9.7960   4.3105   11.876   5.1801 -2.080409 6.738959 
1 1 1   -3   31    3 o   9.1479   3.0102  -1.0717   1.2514  -0.8996   1.5130  -1.4441   2.2262   8.4107   3.8739   9.8851   4.6084 -1.474452 6.020315 
1 1 1   -3   31    4 o   13.467   3.7504   1.3482   1.3851   0.7303   1.6528   2.8061   2.5387   11.103   4.5865   15.832   5.9351 -4.728414 7.500704 
1 1 1   -3   31    5 o   12.044   3.5202   1.0581   1.2971   1.1804   1.5336   0.7508   2.4311   11.603   4.5469   12.486   5.3752 -0.8826752 7.040378 
1 1 1   -3   31    6 f   19.024   3.7005   4.4225   1.3933   4.3498   1.6889   4.5773   2.4651   19.227   4.4725   18.822   5.8967 0.4044476 7.400937 
1 1 1   -3   31    7 o   12.743   3.8300   1.2474   1.7368   1.9674   2.1611  -0.0659   2.9186   13.484   5.3626   12.001   5.4697 1.482756 7.659968 
1 1 1   -3   31    8 o   14.310   4.2336   2.1999   1.9945   1.3937   2.5554   3.4564   3.1903   12.838   5.5185   15.782   6.4218 -2.944105 8.467137 
1 1 1   -3   31    9 o   14.776   3.7002   2.9711   1.4481   3.7076   1.8118   1.6683   2.4095   16.692   5.0210   12.860   5.4365 3.832652 7.400422 
1 1 1   -3   31   10 o   12.514   3.7705   1.3554   1.7381   2.8181   2.4313  -0.1733   2.4856   14.293   5.6867   10.736   4.9525 3.557016 7.540985 
1 1 1   -3   32    1 o   9.8570   3.4720  -2.6122   1.5780  -2.3813   1.6849  -4.2610   4.5024   7.4843   3.6246   12.230   5.9231 -4.745282 6.944089 
1 1 1   -3   32    2 o   14.103   4.1190   1.6910   1.8376   1.4578   2.3245   2.0794   3.0003   13.292   5.4572   14.914   6.1712 -1.621602 8.237967 
1 1 1   -3   32    3 o   14.780   4.3303   2.0758   2.1768   3.3327   2.9276   0.5217   3.2553   16.300   6.3036   13.260   5.9388 3.040283 8.660585 
1 1 1   -3   32    4 o   12.738   4.0401   0.2482   2.0943  -1.0864   2.6748   2.3626   3.3667   10.676   5.0005   14.800   6.3471 -4.123962 8.080285 
1 1 1   -3   32    5 o   25.092   3.3910   8.2793   1.5334   9.6402   1.8983   5.7244   2.6011   29.750   3.1904   20.433   5.9846 9.317305 6.781915 
1 1 1   -3   32    6 o   37.617   2.2349   15.585   1.6152   15.806   2.0388   15.212   2.6468   38.470   2.6499   36.765   3.5996 1.705154 4.469789 
1 1 1   -3   32    7 o   14.876   3.8260   2.7441   1.4188   2.0072   1.7430   4.1909   2.4424   12.893   4.8960   16.858   5.8807 -3.965134 7.652044 
1 1 1   -3   32    8 o   30.783   2.4903   10.379   1.4961   9.2980   1.8855   12.217   2.4585   28.938   3.2577   32.628   3.7674 -3.690166 4.980551 
1 1 1   -3   32    9 o   16.084   3.7787   3.9633   1.4289   4.1665   1.8052   3.6225   2.3380   17.097   4.9787   15.071   5.6858 2.025496 7.557492 
1 1 1   -3   33    1 o   35.198   4.2260   16.270   2.4905   16.066   2.9053   16.834   4.8366   37.492   3.8746   32.905   7.5116 4.586346 8.452061 
1 1 1   -3   33    2 o   22.378   4.5147   8.3908   2.3295   9.5091   2.6612   4.7252   4.8180   27.493   5.0266   17.263   7.5009 10.23049 9.029434 
1 1 1   -3   33    3 o   9.3445   3.1078  -1.1925   1.4925  -0.3217   1.8308  -2.9177   2.5769   9.5731   4.3547   9.1159   4.4352 0.4572668 6.215676 
1 1 1   -3   33    4 o   19.435   3.6587   5.5897   1.6696   7.6564   2.1402   2.3768   2.6685   24.902   4.4586   13.968   5.8022 10.93396 7.317429 
1 1 1   -3   33    5 o   12.948   3.7391   1.8789   1.5056   1.8756   1.9082   1.8843   2.4506   12.750   5.0489   13.146   5.5164 -0.3956890 7.478109 
1 1 1   -3   33    6 f   10.290   3.3397  -0.7119   1.5268  -1.7577   1.9510   0.9403   2.4522   8.4771   4.0591   12.102   5.3046 -3.625354 6.679431 
1 1 1   -3   33    7 o   9.5672   3.1626  -0.7545   1.4998  -0.6093   1.9713  -0.9540   2.3110   9.3892   4.3615   9.7452   4.5811 -0.3560858 6.325251 
1 1 1   -3   34    1 o   12.414   3.8038   0.6575   1.8771   2.7961   2.5996  -1.6721   2.7132   14.676   5.8669   10.151   4.8430 4.524892 7.607524 
1 1 1   -3   34    2 o   17.675   4.0915   4.0986   1.5587   3.4637   1.8591   5.6013   2.8600   16.165   5.1296   19.185   6.3757 -3.019234 8.183035 
1 1 1   -3   34    3 o   19.667   3.8909   5.5042   1.6164   6.0587   2.0088   4.4860   2.7223   21.955   4.7107   17.379   6.1939 4.576597 7.781753 
1 1 1   -3   34    4 o   9.4582   3.2106  -1.8667   1.6368  -2.4090   2.0186  -0.8258   2.7965   8.1111   3.9398   10.805   5.0705 -2.694265 6.421202 
1 1 1   -3   34    5 o   12.130   3.9759   0.8442   2.1929   0.5592   2.6884   1.4107   3.7906   11.374   5.2071   12.886   6.0098 -1.512352 7.951840 
1 1 1   -2    0    1 o  252.718   6.8083  641.400   34.239  619.190   46.726  667.154   50.315  248.015   9.4497  257.420   9.8039 0.000000 0.000000 
1 1 1   -2    0    2 o  422.808   11.433  1806.86   96.332  1838.69  138.598  1777.12  133.988  426.384   16.305  419.232   16.031 0.000000 0.000000 
1 1 1   -2    0    3 o  610.279   16.665  3796.11  202.491  3917.52  295.423  3688.53  278.094  619.315   23.928  601.244   23.202 0.000000 0.000000 
1 1 1   -2    0    4 o  114.388   3.0832  131.248   7.0194  126.933   9.5957  136.216   10.295  112.371   4.2832  116.404   4.4362 0.000000 0.000000 
1 1 1   -2    0    5 o   67.557   1.8315   45.496   2.4509   49.046   3.7288   42.796   3.2522   69.858   2.6774   65.257   2.4998 0.000000 0.000000 
1 1 1   -2    0    6 o  217.460   8.3296  478.086   36.112  478.086   36.112  ?   ?   217.460   8.3296  ?   ?  0.000000 0.000000 
1 1 1   -2    1    1 o  304.879   5.7696  931.866   35.156  953.998   50.885  911.654   48.627  308.327   8.2519  301.430   8.0661 6.896790 11.53928 
1 1 1   -2    1    2 o  149.027   3.2205  226.748   8.5918  212.369   16.044  232.529   10.173  145.611   5.5094  152.444   3.3368 -6.832764 6.441054 
1 1 1   -2    1    3 o   98.326   2.1722   95.264   3.6379   99.547   7.5380   93.964   4.1537   99.730   3.7792   96.922   2.1428 2.808533 4.344405 
1 1 1   -2    1    4 o  239.909   5.2512  580.136   21.890  575.869   43.445  581.589   25.342  238.989   9.0894  240.829   5.2614 -1.839981 10.50238 
1 1 1   -2    1    5 o  192.515   4.4504  377.501   16.467  357.094   26.955  389.652   20.800  188.118   7.1645  196.911   5.2815 -8.793289 8.900786 
1 1 1   -2    1    6 o   77.892   2.9577   60.774   4.6076   60.774   4.6076  ?   ?    77.892   2.9577  ?   ?       ?      ? 
1 1 1   -2    1    7 o   67.635   1.8272   45.068   2.4417   50.470   3.8309   41.372   3.1687   70.988   2.6982   64.281   2.4647 6.707741 3.654489 
1 1 1   -2    1    8 o   86.347   2.3244   73.363   3.9554   67.210   5.0965   82.683   6.2724   81.890   3.1118   90.805   3.4538 -8.914375 4.648833 
1 1 1   -2    1    9 o  130.034   3.4997  169.614   9.0798  163.075   12.337  177.340   13.411  127.325   4.8449  132.743   5.0516 -5.418198 6.999341 
1 1 1   -2    1   10 o  137.174   3.7049  181.224   9.8173  160.259   12.133  220.971   16.707  126.251   4.8052  148.098   5.6404 -21.84676 7.409729 
1 1 1   -2    1   11 o   54.633   2.1350   0.0000   0.0000  ?   ?    29.876   2.3329  ?   ?    54.633   2.1350      ?      ? 
1 1 1   -2    2    1 o  147.135   2.7838  216.663   8.1918  216.357   11.568  216.972   11.602  147.031   3.9338  147.239   3.9399 -0.2087555 5.567546 
1 1 1   -2    2    2 o  217.902   4.1263  472.852   17.898  504.084   26.930  448.141   23.954  224.296   6.0033  211.507   5.6628 12.78905 8.252664 
1 1 1   -2    2    3 o  243.301   4.6020  593.164   22.381  581.928   31.046  605.322   32.295  240.910   6.4434  245.691   6.5723 -4.781296 9.203928 
1 1 1   -2    2    4 o  146.143   2.7654  213.825   8.0792  217.917   11.641  210.021   11.222  147.489   3.9464  144.797   3.8750 2.692108 5.530818 
1 1 1   -2    2    5 o  167.635   3.8577  286.582   12.522  265.005   20.002  300.488   16.058  162.250   6.1640  173.019   4.6404 -10.76964 7.715459 
1 1 1   -2    2    6 o  103.047   3.9083  106.509   8.0547  106.509   8.0547  ?   ?   103.047   3.9083  ?   ?       ?      ? 
1 1 1   -2    2    7 o  247.250   6.7184  621.628   33.181  604.028   45.581  641.470   48.396  243.601   9.3556  250.899   9.6446 -7.298355 13.43672 
1 1 1   -2    2    8 o  100.191   2.6936  100.012   5.3670   94.410   7.1481  107.252   8.1259   97.009   3.6843  103.373   3.9304 -6.364372 5.387172 
1 1 1   -2    2    9 o   32.975   1.0476   9.2421   0.6198   7.4575   0.7102   14.946   1.2696   27.303   1.3005   38.647   1.6426 -11.34447 2.095114 
1 1 1   -2    2   10 o   72.290   1.9634   51.165   2.7889   58.608   4.4776   46.447   3.5648   76.482   2.9272   68.099   2.6173 8.382408 3.926727 
1 1 1   -2    2   11 o   30.988   1.1484   9.5209   0.7051   10.221   1.0880   9.0140   0.9258   31.961   1.7021   30.016   1.5423 1.944527 2.296875 
1 1 1   -2    2   12 o  128.510   3.4626  164.142   8.8199  179.599   13.612  152.956   11.579  133.639   5.0929  123.381   4.6925 10.25800 6.925106 
1 1 1   -2    2   13 o  103.603   2.8216  101.036   5.5623   87.479   6.7272  130.336   9.8897   93.354   3.6031  113.853   4.3432 -20.49882 5.643200 
1 1 1   -2    2   14 o   91.560   2.4834   0.0000   0.0000  ?   ?    84.036   4.5475  ?   ?    91.560   2.4834      ?      ? 
1 1 1   -2    3    1 o  144.492   2.7361  207.478   7.8630  222.487   11.899  195.843   10.476  149.094   3.9903  139.889   3.7445 9.204849 5.472136 
1 1 1   -2    3    3 o  209.852   3.9749  441.309   16.680  436.050   23.340  446.800   23.847  208.576   5.5950  211.127   5.6476 -2.550827 7.949806 
1 1 1   -2    3    4 o  106.241   2.0135  112.805   4.2726  116.623   6.2404  109.437   5.8620  107.928   2.8910  104.554   2.8033 3.374168 4.026965 
1 1 1   -2    3    5 o  239.622   4.5608  576.784   21.811  556.290   29.701  600.769   32.131  235.050   6.3181  244.195   6.5790 -9.145660 9.121531 
1 1 1   -2    3    6 o  111.507   4.2320  124.797   9.4379  124.797   9.4379  ?   ?   111.507   4.2320  ?   ?       ?      ? 
1 1 1   -2    3    7 o  156.846   4.2176  247.470   13.218  241.395   18.229  254.205   19.195  154.833   5.8867  158.859   6.0414 -4.026245 8.435171 
1 1 1   -2    3    8 o   46.985   1.3287   21.188   1.2089   18.743   1.4999   25.724   2.0426   43.277   1.7329   50.693   2.0147 -7.416237 2.657405 
1 1 1   -2    3    9 o  157.916   4.2541  250.331   13.386  238.702   18.025  264.634   19.990  153.881   5.8568  161.952   6.1715 -8.071365 8.508218 
1 1 1   -2    3   10 o  170.079   4.5869  288.048   15.440  266.862   20.160  318.105   24.013  162.683   6.1961  177.476   6.7650 -14.79318 9.173734 
1 1 1   -2    3   11 o  136.323   3.6758  181.670   9.8034  211.410   15.998  163.787   12.405  144.964   5.5179  127.682   4.8579 17.28225 7.351676 
1 1 1   -2    3   12 f   55.008   1.5898   29.649   1.7253   26.578   2.2274   34.255   2.7280   51.526   2.1614   58.491   2.3320 -6.965130 3.179610 
1 1 1   -2    3   13 o   60.175   1.7336   35.519   2.0534   40.475   3.2739   32.306   2.6364   63.557   2.5755   56.793   2.3211 6.764633 3.467126 
1 1 1   -2    3   14 o  150.430   4.0848  228.486   12.259  219.177   16.639  239.538   18.130  147.131   5.6544  153.730   5.8967 -6.599411 8.169657 
1 1 1   -2    3   15 o   37.602   1.4967   14.179   1.1171   11.985   1.5525   16.537   1.6088   34.577   2.2449   40.627   1.9800 -6.049877 2.993324 
1 1 1   -2    3   16 o   15.193   2.0262   0.0000   0.0000  ?   ?    2.3162   0.6157  ?   ?    15.193   2.0262      ?      ? 
1 1 1   -2    3   17 o   38.230   1.8232   0.0000   0.0000  ?   ?    14.695   1.3940  ?   ?    38.230   1.8232      ?      ? 
1 1 1   -2    4    1 o  288.113   5.4534  832.907   31.417  843.520   44.991  822.806   43.891  289.897   7.7598  286.329   7.6645 3.568573 10.90686 
1 1 1   -2    4    2 o  380.683   7.2333  1459.39   55.069  1468.80   78.333  1450.19   77.435  381.890   10.256  379.476   10.203 2.413757 14.46659 
1 1 1   -2    4    3 o  184.205   3.4871  340.059   12.845  343.424   18.338  336.817   17.998  185.098   4.9536  183.312   4.9092 1.785309 6.974136 
1 1 1   -2    4    5 o  108.323   2.5125  118.184   5.1704  119.508   6.4013  115.700   8.7695  109.238   2.9300  107.407   4.0824 1.830330 5.024994 
1 1 1   -2    4    6 o   22.866   0.6606   4.5753   0.2823   3.3628   0.3357   7.5066   0.5219   18.336   0.9154   27.396   0.9526 -9.059101 1.321127 
1 1 1   -2    4    7 o  137.933   3.7061  191.283   10.223  192.441   14.541  190.151   14.377  138.344   5.2553  137.522   5.2270 0.8215179 7.412109 
1 1 1   -2    4    8 o  124.835   3.3619  154.557   8.3004  142.931   10.812  171.244   12.953  119.231   4.5340  130.438   4.9653 -11.20641 6.723901 
1 1 1   -2    4    9 o  112.911   3.0406  126.403   6.7975  117.247   8.8871  139.310   10.552  108.068   4.1118  117.754   4.4805 -9.686584 6.081269 
1 1 1   -2    4   10 o  182.347   4.9195  334.735   17.892  321.199   24.251  350.905   26.507  178.357   6.7984  186.338   7.1125 -7.980713 9.839030 
1 1 1   -2    4   11 o  146.262   3.9378  215.161   11.516  212.400   16.088  218.063   16.493  145.305   5.5359  147.219   5.6016 -1.913788 7.875507 
1 1 1   -2    4   12 o  128.522   3.4681  166.005   8.9072  161.930   12.297  170.502   12.919  126.874   4.8462  130.170   4.9624 -3.295898 6.936232 
1 1 1   -2    4   13 o  102.398   2.7923  101.615   5.5630   90.388   6.9593  121.486   9.2585   94.876   3.6676  109.921   4.2114 -15.04484 5.584566 
1 1 1   -2    4   14 o   18.188   2.4500   3.4401   0.8600   3.0347   1.3024   3.7535   1.1452   17.034   3.9045   19.341   2.9606 -2.307262 4.900005 
1 1 1   -2    4   15 o   69.036   1.9942   46.356   2.6979   40.815   3.4224   55.452   4.3848   63.770   2.6834   74.302   2.9506 -10.53164 3.988335 
1 1 1   -2    4   16 o   26.195   1.8689   6.9578   0.9482   6.6870   1.5308   7.1264   1.2077   25.757   2.9716   26.634   2.2673 -0.8767147 3.737813 
1 1 1   -2    4   17 o   28.567   1.3152   0.0000   0.0000  ?   ?    8.1852   0.7514  ?   ?    28.567   1.3152      ?      ? 
1 1 1   -2    4   18 o   14.414   1.9795   0.0000   0.0000  ?   ?    2.1023   0.5706  ?   ?    14.414   1.9795      ?      ? 
1 1 1   -2    5    1 o  168.309   3.1875  283.680   10.728  280.899   15.008  286.586   15.341  167.467   4.4807  169.151   4.5346 -1.683731 6.374912 
1 1 1   -2    5    2 o  210.968   3.9954  444.586   16.804  468.147   24.998  425.162   22.698  216.031   5.7857  205.904   5.5117 10.12700 7.990790 
1 1 1   -2    5    3 o  147.990   2.8046  219.363   8.2967  223.614   11.967  215.430   11.512  149.367   4.0061  146.614   3.9261 2.752197 5.609140 
1 1 1   -2    5    4 o  105.006   1.9943  110.360   4.1865  112.296   6.0244  108.551   5.8219  105.895   2.8445  104.116   2.7959 1.778282 3.988514 
1 1 1   -2    5    5 o  122.371   2.8792  145.978   6.3954  140.472   7.5258  160.290   12.133  118.409   3.1779  126.334   4.8020 -7.924622 5.758345 
1 1 1   -2    5    6 o   94.738   2.1956   90.591   3.9706   87.726   6.6468   92.180   4.9511   93.535   3.5531   95.942   2.5802 -2.406502 4.391137 
1 1 1   -2    5    7 o  121.670   2.3085  146.724   5.5688  136.746   7.3184  160.448   8.5829  116.821   3.1323  126.518   3.3920 -9.697510 4.617017 
1 1 1   -2    5    8 o   46.444   0.9314   21.572   0.8647   21.319   1.2019   21.844   1.2450   46.161   1.3019   46.726   1.3322 -0.5643921 1.862717 
1 1 1   -2    5    9 o   93.581   2.5278   87.142   4.7010   81.940   6.2383   93.977   7.1512   90.385   3.4510   96.776   3.6947 -6.390434 5.055686 
1 1 1   -2    5   10 f  125.322   3.3784  152.778   8.2550  136.896   10.372  180.218   13.634  116.761   4.4417  133.882   5.0918 -17.12034 6.756871 
1 1 1   -2    5   14 o   40.359   2.1296   16.317   1.7189   16.317   1.7189  ?   ?    40.359   2.1296  ?   ?       ?      ? 
1 1 1   -2    5   15 o   60.939   1.8010   37.275   2.1946   36.576   3.1099   37.968   3.0975   60.368   2.5758   61.511   2.5178 -1.143383 3.601968 
1 1 1   -2    5   16 o   25.452   1.6706   6.4308   0.8427   7.1233   1.3024   5.9320   1.1053   26.611   2.4472   24.293   2.2749 2.317287 3.341271 
1 1 1   -2    5   19 o   7.2418   2.7791   0.0000   0.0000  ?   ?    0.3881   0.5665  ?   ?    7.2418   2.7791      ?      ? 
1 1 1   -2    6    1 o  233.970   4.4384  548.193   20.712  525.684   28.060  575.135   30.699  228.738   6.1336  239.202   6.4169 -10.46356 8.876817 
1 1 1   -2    6    2 o   87.229   1.6701   76.032   2.9102   78.491   4.2432   73.848   3.9989   88.557   2.3957   85.900   2.3277 2.657005 3.340278 
1 1 1   -2    6    3 o  141.748   2.6928  201.368   7.6321  198.455   10.652  204.442   10.941  140.697   3.7853  142.799   3.8309 -2.102264 5.385621 
1 1 1   -2    6    4 o  182.679   3.4666  333.550   12.618  352.564   18.848  318.104   16.987  187.356   5.0299  178.003   4.7716 9.352432 6.933112 
1 1 1   -2    6    5 o   97.843   2.6317   0.0000   0.0000  ?   ?    95.869   5.1499  ?   ?    97.843   2.6317      ?      ? 
1 1 1   -2    6    6 o   84.530   3.2160   71.605   5.4369   71.605   5.4369  ?   ?    84.530   3.2160  ?   ?       ?      ? 
1 1 1   -2    6    7 o  102.185   2.7445  104.726   5.6071  106.417   8.0547  103.136   7.8103  102.982   3.9107  101.388   3.8517 1.594360 5.489006 
1 1 1   -2    6    8 o  201.562   5.4714  411.092   21.977  392.061   29.604  434.454   32.801  196.475   7.5338  206.650   7.9363 -10.17525 10.94274 
1 1 1   -2    6    9 o  117.460   3.1577  138.344   7.4180  138.344   7.4180  ?   ?   117.460   3.1577  ?   ?       ?      ? 
1 1 1   -2    6   10 o  140.665   3.7916  199.108   10.667  199.465   15.113  198.754   15.057  140.790   5.3672  140.540   5.3570 0.2497253 7.583163 
1 1 1   -2    6   11 o  103.985   2.8208  107.996   5.8455  102.827   7.8753  114.338   8.7231  101.236   3.8895  106.734   4.0864 -5.497993 5.641545 
1 1 1   -2    6   12 o  116.893   3.1662  137.060   7.3904  132.533   10.113  142.250   10.827  114.835   4.4030  118.950   4.5512 -4.114708 6.332479 
1 1 1   -2    6   13 o  101.169   2.7684  100.487   5.5004   91.068   7.0212  115.452   8.8500   95.206   3.6874  107.133   4.1304 -11.92687 5.536865 
1 1 1   -2    6   14 o   78.042   2.1869   60.619   3.3933   56.628   4.5116   65.818   5.1491   75.117   3.0031   80.967   3.1798 -5.849075 4.373703 
1 1 1   -2    6   15 o   33.844   1.8050   11.728   1.1963   9.3760   1.7403   13.835   1.6472   30.546   2.8486   37.141   2.2174 -6.594648 3.609922 
1 1 1   -2    6   16 o   28.386   2.4004   8.6035   1.1619   3.8990   1.5760   14.206   1.7199   19.190   4.2205   37.582   2.2882 -18.39174 4.800834 
1 1 1   -2    6   17 o   12.706   2.8763   1.6360   0.8948   0.4911   1.4284   2.3756   1.1480   10.514   4.2906   14.898   3.8319 -4.384306 5.752625 
1 1 1   -2    6   18 o   10.358   2.6994   0.6222   0.8876  -1.4175   1.4866   1.7524   1.1066   7.8730   3.6949   12.843   3.9363 -4.969791 5.398752 
1 1 1   -2    6   19 o   19.055   2.4213   0.0000   0.0000  ?   ?    3.7504   0.9228  ?   ?    19.055   2.4213      ?      ? 
1 1 1   -2    6   21 o   10.198   2.3755   0.0000   0.0000  ?   ?    1.1631   0.4760  ?   ?    10.198   2.3755      ?      ? 
1 1 1   -2    7    1 o  150.023   5.7073  226.356   17.124  226.356   17.124  ?   ?   150.023   5.7073  ?   ?       ?      ? 
1 1 1   -2    7    2 f  165.503   3.8293  277.865   12.134  284.458   15.212  266.335   20.117  168.356   4.5179  162.650   6.1841 5.706177 7.658600 
1 1 1   -2    7    3 o  196.766   4.6114  384.888   16.789  376.766   20.119  403.510   30.464  193.654   5.1947  199.877   7.6208 -6.222656 9.222851 
1 1 1   -2    7    4 o   90.696   1.7322   81.370   3.1133   75.577   4.0829   89.418   4.8122   86.889   2.3495   94.502   2.5461 -7.613121 3.464472 
1 1 1   -2    7    5 o   35.227   1.0256   12.800   0.6961   10.716   1.0892   14.239   0.9049   32.725   1.6642   37.729   1.1993 -5.003590 2.051292 
1 1 1   -2    7    6 o  222.458   5.2622  485.559   21.195  535.332   40.382  466.634   24.900  229.614   8.7935  215.303   5.7826 14.31120 10.52442 
1 1 1   -2    7    7 o  111.358   2.1195  124.216   4.7184  126.475   6.7993  122.117   6.5530  112.332   3.0264  110.385   2.9683 1.947311 4.239089 
1 1 1   -2    7    8 o   53.130   1.0663   28.237   1.1329   28.810   1.6159   27.683   1.5888   53.660   1.5057   52.600   1.5103 1.060455 2.132628 
1 1 1   -2    7    9 o   86.241   1.6505   73.849   2.8278   69.415   3.7478   79.709   4.3089   83.264   2.2505   89.217   2.4148 -5.952713 3.300957 
1 1 1   -2    7   10 o  110.840   2.1138  121.415   4.6367  134.482   7.2151  112.222   6.0518  115.842   3.1142  105.839   2.8590 10.00297 4.227519 
1 1 1   -2    7   11 o  143.949   3.8803  208.484   11.171  208.161   15.772  208.811   15.825  143.837   5.4826  144.060   5.4924 -0.2227631 7.760548 
1 1 1   -2    7   12 o  185.021   5.0122  346.868   18.547  348.430   26.352  345.336   26.108  185.428   7.1057  184.615   7.0708 0.8132935 10.02435 
1 1 1   -2    7   13 o   56.272   1.7478   30.604   1.9169   36.792   3.1749   27.054   2.4047   60.581   2.6203   51.963   2.3138 8.618004 3.495683 
1 1 1   -2    7   14 o   87.365   2.4282   76.707   4.2427   76.030   5.9877   77.391   6.0124   86.976   3.4421   87.753   3.4258 -0.7774200 4.856352 
1 1 1   -2    7   15 o   47.891   1.6686   21.879   1.5574   17.855   1.9569   28.831   2.5721   42.184   2.3195   53.597   2.3994 -11.41370 3.337267 
1 1 1   -2    7   16 o   45.206   1.7017   20.305   1.5267   17.332   2.0367   24.118   2.3066   41.474   2.4554   48.939   2.3566 -7.464725 3.403342 
1 1 1   -2    7   17 o   23.453   2.1568   5.6033   0.9704   5.6968   1.6239   5.5514   1.2102   23.533   3.4503   23.374   2.5889 0.1596985 4.313561 
1 1 1   -2    7   18 o   26.846   1.9099   7.4469   1.0174   6.7056   1.4804   8.1104   1.4005   25.518   2.9006   28.173   2.4856 -2.654409 3.819888 
1 1 1   -2    7   19 o   12.274   3.6112   0.0000   0.0000  ?   ?    1.6713   0.9450  ?   ?    12.274   3.6112      ?      ? 
1 1 1   -2    7   20 o   13.400   2.5048   0.0000   0.0000  ?   ?    1.9610   0.6464  ?   ?    13.400   2.5048      ?      ? 
1 1 1   -2    8    1 o  206.682   3.9261  427.738   16.178  409.149   21.861  450.246   24.056  201.764   5.4174  211.600   5.6842 -9.836761 7.852279 
1 1 1   -2    8    2 o  165.146   3.8693  271.269   11.881  266.430   14.306  282.024   21.330  162.952   4.3898  167.340   6.3732 -4.388565 7.738687 
1 1 1   -2    8    3 o  134.957   3.6346  183.046   9.8101  183.684   13.912  182.415   13.835  135.190   5.1455  134.724   5.1346 0.4662476 7.269136 
1 1 1   -2    8    4 o  190.847   3.6268  366.268   13.843  366.511   19.575  366.026   19.580  190.911   5.1267  190.783   5.1314 0.1273956 7.253558 
1 1 1   -2    8    5 o  115.214   2.6853  133.120   5.8316  133.183   10.106  133.088   7.1402  115.178   4.3873  115.251   3.0977 -0.7250214E-01 5.370638 
1 1 1   -2    8    6 o   81.916   1.5773   65.249   2.5276   58.598   3.1971   76.334   4.1277   76.514   2.0893   87.317   2.3636 -10.80360 3.154636 
1 1 1   -2    8    7 o   68.802   1.3357   47.367   1.8376   48.197   2.6341   46.579   2.5648   69.390   1.8981   68.215   1.8799 1.174271 2.671449 
1 1 1   -2    8    8 o   34.747   0.8498   11.802   0.5835   14.609   0.9027   9.7875   0.7647   38.215   1.1810   31.279   1.2224 6.935801 1.699692 
1 1 1   -2    8    9 f   77.401   1.4964   59.890   2.3146   61.795   3.3567   58.163   3.1960   78.572   2.1361   76.229   2.0963 2.342751 2.992880 
1 1 1   -2    8   10 o   92.257   1.7688   85.001   3.2571   82.009   4.4389   88.491   4.7939   90.504   2.4523   94.009   2.5497 -3.504395 3.537631 
1 1 1   -2    8   11 o   98.489   1.8861   96.890   3.7076   93.392   5.0514  100.975   5.4589   96.570   2.6154  100.408   2.7183 -3.838646 3.772245 
1 1 1   -2    8   12 o   84.313   2.3347   71.167   3.9312   73.771   5.7494   68.881   5.3874   85.754   3.3523   82.871   3.2504 2.882538 4.669373 
1 1 1   -2    8   13 f   57.218   1.7453   32.802   1.9960   33.172   2.8806   32.460   2.7683   57.526   2.5037   56.909   2.4322 0.6166229 3.490556 
1 1 1   -2    8   14 f   96.033   2.6538   92.517   5.0852   88.655   6.9129   97.071   7.5070   93.867   3.6823   98.198   3.8224 -4.331398 5.307533 
1 1 1   -2    8   15 o   82.411   2.3428   68.278   3.8573   65.447   5.3069   71.450   5.6163   80.607   3.2919   84.215   3.3345 -3.607826 4.685668 
1 1 1   -2    8   16 o   28.557   1.9052   8.2288   1.0874   8.6303   1.5679   7.8567   1.5095   29.228   2.6822   27.885   2.7066 1.343306 3.810487 
1 1 1   -2    8   17 o   12.011   2.9056   1.3705   0.8968   0.3388   1.4426   2.0203   1.1449   10.248   4.2622   13.774   3.9501 -3.525455 5.811193 
1 1 1   -2    8   18 o   18.019   2.6151   3.3696   0.8901   4.2703   1.4695   2.8478   1.1186   19.833   3.8418   16.204   3.5490 3.629354 5.230181 
1 1 1   -2    8   19 o   12.957   2.8648   1.8449   0.7957   2.0575   1.3495   1.7316   0.9853   13.470   4.3795   12.445   3.6944 1.025570 5.729642 
1 1 1   -2    8   20 o   9.8292   3.5020   0.0000   0.0000  ?   ?    1.0292   0.8701  ?   ?    9.8292   3.5020      ?      ? 
1 1 1   -2    9    1 o   72.608   1.4128   52.286   2.0382   56.794   3.1058   48.876   2.7012   75.331   2.0615   69.886   1.9326 5.444450 2.825675 
1 1 1   -2    9    2 o   88.618   1.7065   74.053   2.8877   64.463   3.5086   94.193   5.0843   80.250   2.1860   96.986   2.6211 -16.73583 3.413092 
1 1 1   -2    9    3 o   85.598   1.6431   73.280   2.8109   75.256   4.0709   71.479   3.8860   86.699   2.3477   84.497   2.2995 2.201637 3.286236 
1 1 1   -2    9    4 o   99.310   2.3243   99.218   4.3702  100.011   5.3864   97.690   7.4761   99.930   2.6951   98.690   3.7877 1.239525 4.648640 
1 1 1   -2    9    5 o   46.409   1.4241   21.200   1.3099   24.344   2.0250   18.938   1.7177   49.318   2.0530   43.500   1.9744 5.817928 2.848285 
1 1 1   -2    9    6 o   47.706   0.9983   22.771   0.9524   22.990   1.3454   22.551   1.3485   47.937   1.4033   47.476   1.4202 0.4604759 1.996528 
1 1 1   -2    9    7 o   49.009   1.0154   23.658   0.9834   21.777   1.2772   26.398   1.5412   46.654   1.3688   51.364   1.5003 -4.709770 2.030890 
1 1 1   -2    9    8 o   58.322   1.1624   33.128   1.3278   29.863   1.6843   38.490   2.1582   54.630   1.5416   62.014   1.7401 -7.384682 2.324720 
1 1 1   -2    9    9 o  113.398   2.1607  128.180   4.8801  121.970   6.5522  135.916   7.3133  110.336   2.9692  116.461   3.1398 -6.124176 4.321405 
1 1 1   -2    9   10 o   70.080   1.3778   48.641   1.9151   45.454   2.5207   52.991   2.9452   67.395   1.8701   72.764   2.0238 -5.368797 2.755540 
1 1 1   -2    9   11 f   57.018   1.1761   32.483   1.3388   31.728   1.8312   33.351   1.9622   56.308   1.6261   57.729   1.6995 -1.420399 2.352127 
1 1 1   -2    9   12 o   85.809   1.6664   73.444   2.8511   77.611   4.2384   69.999   3.8533   88.020   2.4076   83.598   2.3047 4.421875 3.332871 
1 1 1   -2    9   13 o   89.817   2.4829   80.979   4.4569   79.000   6.1641   83.147   6.4518   88.672   3.4757   90.961   3.5465 -2.288521 4.965718 
1 1 1   -2    9   14 o   37.646   1.7755   14.220   1.3360   13.680   1.8916   14.757   1.8873   36.930   2.5611   38.361   2.4599 -1.430508 3.551076 
1 1 1   -2    9   15 o   16.466   3.1109   2.8489   1.0442   2.9694   1.4587   2.7221   1.4955   16.797   4.3188   16.135   4.4788 0.6615505 6.221846 
1 1 1   -2    9   16 o   33.353   1.9513   10.864   1.2781   14.117   2.0262   8.7138   1.6472   37.363   2.7115   29.343   2.8067 8.019783 3.902527 
1 1 1   -2    9   17 o   16.710   3.1680   2.8555   1.0534   3.8123   1.7626   2.3239   1.3139   18.681   4.7145   14.740   4.2330 3.940928 6.335937 
1 1 1   -2    9   18 o   9.8456   2.8262   0.4472   0.9124  -0.6498   1.5169   1.0691   1.1421   8.8125   3.9951   10.879   3.9985 -2.066188 5.652334 
1 1 1   -2    9   19 o   8.5774   2.6324  -0.1544   0.8413   0.5703   1.3130  -0.6591   1.0957   9.9633   4.0977   7.1914   3.3057 2.771972 5.264894 
1 1 1   -2    9   20 o   13.641   2.7607   2.3033   0.7796   1.9591   1.3755   2.4662   0.9463   12.688   4.4144   14.594   3.3164 -1.906362 5.521324 
1 1 1   -2   10    1 o  175.244   3.3292  307.869   11.647  297.559   15.905  319.793   17.104  172.102   4.6208  178.385   4.7942 -6.282883 6.658489 
1 1 1   -2   10    2 o  136.117   2.5887  185.536   7.0390  191.199   10.260  180.501   9.6751  138.070   3.7155  134.163   3.6057 3.906845 5.177492 
1 1 1   -2   10    3 o  191.394   3.6401  364.845   13.831  341.477   18.274  396.184   21.163  184.325   4.9571  198.463   5.3317 -14.13811 7.280122 
1 1 1   -2   10    4 o   44.549   0.9779   19.808   0.8698   19.135   1.1886   20.585   1.2762   43.735   1.3588   45.362   1.4067 -1.626671 1.955812 
1 1 1   -2   10    5 o  130.882   2.4882  171.645   6.5090  175.599   9.4120  168.021   9.0113  132.321   3.5565  129.442   3.4808 2.878693 4.976448 
1 1 1   -2   10    6 o   24.656   0.9300   6.1025   0.4569   6.6251   0.6410   5.5626   0.6515   25.734   1.2454   23.579   1.3816 2.154943 1.860100 
1 1 1   -2   10    7 o  115.512   3.1222  132.880   7.1637  124.766   9.4874  143.642   10.926  111.464   4.2559  119.560   4.5694 -8.096352 6.244336 
1 1 1   -2   10    8 o   46.344   1.4510   21.332   1.3343   20.256   1.7620   22.778   2.0432   44.987   1.9583   47.702   2.1417 -2.714355 2.902017 
1 1 1   -2   10    9 o   48.774   1.0613   23.655   1.0285   22.610   1.3661   25.022   1.5627   47.539   1.4368   50.009   1.5624 -2.469479 2.122615 
1 1 1   -2   10   10 o   96.896   1.8632   93.974   3.6090   92.453   5.0122   95.612   5.2007   96.083   2.6083   97.708   2.6613 -1.625084 3.726371 
1 1 1   -2   10   11 o  104.849   2.0128  110.159   4.2208  110.804   5.9966  109.526   5.9419  105.153   2.8514  104.546   2.8418 0.6074448 4.025663 
1 1 1   -2   10   12 o   34.661   1.0789   12.124   0.7415   13.493   1.0279   10.638   1.0707   36.721   1.3997   32.601   1.6421 4.119484 2.157704 
1 1 1   -2   10   13 o  104.011   2.0044  108.355   4.1649  105.338   5.7275  111.740   6.0674  102.482   2.7944  105.540   2.8745 -3.058952 4.008887 
1 1 1   -2   10   14 o   37.675   1.7837   14.078   1.3355   12.814   1.7712   15.744   2.0330   35.739   2.4780   39.610   2.5663 -3.871662 3.567418 
1 1 1   -2   10   15 o   60.274   1.8975   36.406   2.2812   34.534   3.0898   38.649   3.3822   58.585   2.6370   61.964   2.7292 -3.379196 3.795002 
1 1 1   -2   10   16 o   67.610   2.0623   46.310   2.7865   47.313   4.0351   45.395   3.8525   68.297   2.9541   66.922   2.8784 1.375122 4.124502 
1 1 1   -2   10   17 o   17.128   2.9697   3.0637   1.0294   4.4652   1.5741   2.0166   1.3606   20.384   4.0039   13.872   4.3869 6.512239 5.939373 
1 1 1   -2   10   18 o   11.901   3.0983   0.9457   0.9925   2.4681   1.6605   0.0994   1.2381   14.837   4.8580   8.9645   3.8469 5.872866 6.196675 
1 1 1   -2   10   19 o   13.271   2.9490   2.0903   0.9086   1.3671   1.3776   2.6470   1.2087   11.554   4.3628   14.987   3.9688 -3.433421 5.897979 
1 1 1   -2   10   20 o   6.6832   2.2151  -0.8509   0.7565  -1.6007   1.2183  -0.3803   0.9651   6.4263   3.1070   6.9400   3.1582 -0.5136509 4.430286 
1 1 1   -2   11    1 o  245.178   4.6702  606.270   22.898  612.546   32.693  600.228   32.080  246.414   6.6338  243.942   6.5753 2.471420 9.340367 
1 1 1   -2   11    2 o  164.273   3.1191  270.779   10.244  275.255   14.722  266.577   14.264  165.583   4.4455  162.962   4.3764 2.621384 6.238210 
1 1 1   -2   11    3 o  154.506   2.9354  238.939   9.0524  248.948   13.322  230.353   12.338  157.494   4.2294  151.518   4.0716 5.975876 5.870746 
1 1 1   -2   11    4 o   31.727   0.9080   9.8113   0.5685   8.4447   0.7356   11.838   0.8959   29.054   1.2659   34.400   1.3022 -5.345833 1.816072 
1 1 1   -2   11    5 o   64.823   1.2865   42.056   1.6677   41.934   2.3380   42.182   2.3794   64.728   1.8060   64.918   1.8327 -0.1901016 2.573015 
1 1 1   -2   11    6 f   95.608   1.8341   90.447   3.4736   84.033   4.5499   99.408   5.3783   91.601   2.4835   99.615   2.6996 -8.014305 3.668181 
1 1 1   -2   11    7 o  124.026   2.3630  154.017   5.8530  149.441   8.0230  159.223   8.5576  122.067   3.2863  125.986   3.3962 -3.919006 4.725915 
1 1 1   -2   11    8 o  192.536   3.6609  372.751   14.096  369.944   19.788  375.642   20.084  191.804   5.1585  193.268   5.1959 -1.463776 7.321717 
1 1 1   -2   11    9 o  145.952   2.7807  213.640   8.1161  212.189   11.389  215.138   11.569  145.450   3.9150  146.453   3.9498 -1.003311 5.561328 
1 1 1   -2   11   10 o  133.450   3.6091  178.989   9.6291  182.106   13.847  176.072   13.399  134.568   5.1451  132.332   5.0626 2.236465 7.218165 
1 1 1   -2   11   11 o  105.008   2.5177  106.919   4.7746  119.351   9.1687  102.294   5.5928  108.982   4.2065  101.033   2.7678 7.948456 5.035431 
1 1 1   -2   11   12 o   65.020   1.9330   0.0000   0.0000  ?   ?    42.334   2.5136  ?   ?    65.020   1.9330      ?      ? 
1 1 1   -2   11   13 o  101.429   1.9688  103.214   3.9938  103.459   5.6522  102.970   5.6439  101.549   2.7830  101.309   2.7855 0.2403259 3.937506 
1 1 1   -2   11   14 o   86.335   2.3884   74.798   4.1240   74.798   4.1240  ?   ?    86.335   2.3884  ?   ?       ?      ? 
1 1 1   -2   11   18 o   8.6154   2.7545  -0.5343   1.0124  -0.8414   1.5825  -0.3215   1.3173   8.7036   3.9890   8.5273   3.7996 0.1762962 5.508993 
1 1 1   -2   11   19 o   7.4525   2.4694  -0.9587   0.9170  -1.2034   1.4497  -0.7956   1.1839   7.6674   3.6113   7.2375   3.3689 0.4299326 4.938755 
1 1 1   -2   11   20 o   6.5944   2.2122  -1.0504   0.7749  -0.8491   1.1719  -1.2068   1.0329   7.0547   3.3054   6.1342   2.9411 0.9205327 4.424456 
1 1 1   -2   12    1 o  232.901   4.4363  545.999   20.634  528.947   28.262  565.461   30.194  229.047   6.1696  236.755   6.3766 -7.707794 8.872692 
1 1 1   -2   12    2 o  179.273   3.4079  323.057   12.219  322.159   17.232  323.965   17.329  179.024   4.8127  179.523   4.8264 -0.4985352 6.815836 
1 1 1   -2   12    3 o  112.668   2.1536  126.712   4.8376  121.101   6.5367  133.507   7.1932  109.927   2.9732  115.408   3.1164 -5.481377 4.307181 
1 1 1   -2   12    4 o   52.197   1.1167   26.910   1.1541   24.934   1.5085   29.698   1.7920   49.919   1.5110   54.476   1.6448 -4.557026 2.233458 
1 1 1   -2   12    5 o  118.210   2.2548  139.273   5.3061  132.057   7.1033  148.383   7.9812  114.776   3.0944  121.645   3.2805 -6.869629 4.509680 
1 1 1   -2   12    6 o   99.134   1.9021   97.654   3.7471   91.810   4.9713  105.341   5.7020   95.735   2.5964  102.534   2.7805 -6.799248 3.804281 
1 1 1   -2   12    7 o   31.333   0.9776   9.9118   0.6069   10.829   0.8310   8.8632   0.8886   32.902   1.2628   29.764   1.4927 3.137499 1.955202 
1 1 1   -2   12    8 o   72.019   1.4354   51.879   2.0662   50.980   2.8616   52.859   2.9865   71.368   2.0048   72.670   2.0548 -1.301613 2.870802 
1 1 1   -2   12    9 o  128.999   2.4612  166.699   6.3452  163.136   8.7766  170.602   9.1843  127.560   3.4402  130.438   3.5205 -2.878288 4.922306 
1 1 1   -2   12   10 o   80.447   1.5897   64.540   2.5493   61.778   3.4407   67.902   3.7959   78.549   2.1902   82.345   2.3048 -3.796303 3.179492 
1 1 1   -2   12   11 o   48.366   1.3511   22.424   1.2293   26.324   2.2134   20.685   1.4782   51.271   2.1586   45.462   1.6257 5.808556 2.702291 
1 1 1   -2   12   12 o   35.415   1.7506   12.557   1.2399   12.557   1.2399  ?   ?    35.415   1.7506  ?   ?       ?      ? 
1 1 1   -2   12   13 o   17.880   2.6374   3.2207   1.0175   6.1548   1.4989   0.7133   1.3857   24.756   3.0274   11.003   4.3197 13.75371 5.274895 
1 1 1   -2   12   14 o   58.020   2.6507   33.822   3.0758   33.822   3.0758  ?   ?    58.020   2.6507  ?   ?       ?      ? 
1 1 1   -2   12   16 o   27.550   2.0349   7.7613   1.1098   9.1966   1.5942   6.4116   1.5460   30.069   2.6509   25.032   3.0880 5.037527 4.069816 
1 1 1   -2   12   17 o   16.075   3.0554   2.8761   0.9912   2.6160   1.6097   3.0350   1.2579   15.464   4.7492   16.686   3.8456 -1.222075 6.110890 
1 1 1   -2   12   18 o   10.616   2.9211   0.3348   1.0743  -1.8925   1.6487   1.9786   1.4163   7.8220   3.7420   13.411   4.4866 -5.588995 5.842296 
1 1 1   -2   12   19 o   20.223   2.7061   4.9098   1.0162   3.9113   1.6496   5.5204   1.2901   17.784   4.6033   22.662   2.8463 -4.878435 5.412205 
1 1 1   -2   12   20 o   7.8974   2.5385  -0.3469   0.8689   0.1632   1.3219  -0.7349   1.1530   8.7734   3.8685   7.0215   3.2878 1.751957 5.076931 
1 1 1   -2   13    1 o   55.323   1.1707   30.322   1.2877   33.489   1.9553   27.896   1.7112   57.848   1.6900   52.798   1.6206 5.049618 2.341461 
1 1 1   -2   13    2 o   69.066   1.3813   47.752   1.9080   47.824   2.6923   47.679   2.7044   69.119   1.9476   69.013   1.9593 0.1059265 2.762644 
1 1 1   -2   13    3 o  118.480   2.2625  140.777   5.3613  140.676   7.5769  140.879   7.5870  118.438   3.1987  118.523   3.2007 -0.8513641E-01 4.525022 
1 1 1   -2   13    4 o   65.198   1.6262   42.633   1.9883   42.765   2.4243   42.362   3.4750   65.367   1.8544   65.029   2.6719 0.3380661 3.252326 
1 1 1   -2   13    5 o  153.428   2.9192  236.327   8.9553  233.143   12.491  239.695   12.846  152.370   4.0990  154.487   4.1575 -2.117004 5.838388 
1 1 1   -2   13    6 o   46.042   1.0522   21.150   0.9660   20.493   1.3079   21.939   1.4329   45.259   1.4449   46.826   1.5300 -1.567089 2.104445 
1 1 1   -2   13    7 o   80.621   1.5943   64.786   2.5614   61.940   3.4513   68.277   3.8217   78.661   2.1938   82.582   2.3139 -3.921112 3.188508 
1 1 1   -2   13    8 o   49.786   1.5704   24.686   1.5554   23.681   2.0779   25.965   2.3456   48.642   2.1359   50.930   2.3028 -2.287663 3.140823 
1 1 1   -2   13    9 o   45.624   1.5169   20.807   1.3763   20.575   1.8452   21.098   2.0661   45.340   2.0348   45.908   2.2503 -0.5682182 3.033875 
1 1 1   -2   13   10 o  134.446   3.6294  181.391   9.7593  181.391   9.7593  ?   ?   134.446   3.6294  ?   ?       ?      ? 
1 1 1   -2   13   11 o   34.033   1.2436   11.751   0.8265   12.412   1.0772   10.805   1.2885   35.216   1.5294   32.849   1.9613 2.367077 2.487116 
1 1 1   -2   13   12 o   98.798   1.9243   97.298   3.7840   92.251   5.0617  103.692   5.6975   95.919   2.6385  101.676   2.8018 -5.757103 3.848573 
1 1 1   -2   13   13 o   62.907   1.3539   39.580   1.6974   38.897   2.2963   40.402   2.5201   62.314   1.8425   63.500   1.9844 -1.185669 2.707889 
1 1 1   -2   13   14 o   41.442   1.7693   17.285   1.4624   18.836   2.0745   15.754   2.0618   43.300   2.3955   39.583   2.6044 3.717228 3.538511 
1 1 1   -2   13   15 o   11.758   2.4194   1.3052   0.6057   0.8559   0.7670   2.0499   0.9874   9.5980   3.3005   13.917   3.5384 -4.319416 4.838756 
1 1 1   -2   13   17 o   19.114   2.7510   3.9943   1.0016   3.9577   1.5652   4.0196   1.3034   18.902   4.2444   19.325   3.5009 -0.4229374 5.501930 
1 1 1   -2   13   18 o   8.8407   2.8085  -0.3964   1.0432  -0.8977   1.5846  -0.0129   1.3860   8.5527   3.9488   9.1287   3.9947 -0.5760260 5.616981 
1 1 1   -2   13   19 o   10.216   2.9575   0.8357   0.9490   0.9515   1.4896   0.7566   1.2313   10.643   4.3689   9.7891   3.9874 0.8539648 5.914935 
1 1 1   -2   14    1 o  124.315   2.3817  154.150   5.8972  146.309   7.9183  163.917   8.8369  120.794   3.2776  127.836   3.4563 -7.042694 4.763302 
1 1 1   -2   14    2 o  206.885   3.9413  431.044   16.301  424.212   22.678  438.349   23.449  205.203   5.5258  208.567   5.6214 -3.364273 7.882525 
1 1 1   -2   14    3 o   82.133   1.9903   65.624   2.9860   72.378   5.6102   62.954   3.5270   84.968   3.3013   79.298   2.2239 5.669800 3.980530 
1 1 1   -2   14    4 o  118.474   3.2302  131.587   7.2461  113.812   8.7138  171.430   13.046  106.447   4.0931  130.500   4.9985 -24.05327 6.460475 
1 1 1   -2   14    5 o  121.562   3.2874  147.848   7.9642  140.981   10.731  156.268   11.883  118.450   4.5299  124.675   4.7654 -6.224556 6.574896 
1 1 1   -2   14    6 o  237.678   6.4593  573.542   30.648  553.899   41.836  596.292   45.024  233.373   8.9634  241.983   9.3031 -8.609802 12.91858 
1 1 1   -2   14    7 o  205.402   4.8085  425.126   18.570  423.738   22.674  427.956   32.367  205.217   5.5243  205.588   7.8719 -0.3706055 9.616917 
1 1 1   -2   14    8 o   77.890   1.5542   60.731   2.4209   60.851   3.4010   60.609   3.4467   77.968   2.1810   77.811   2.2148 0.1565933 3.108408 
1 1 1   -2   14    9 o   58.034   1.2674   33.629   1.4662   32.781   1.9842   34.649   2.1762   57.232   1.7335   58.837   1.8493 -1.604328 2.534739 
1 1 1   -2   14   10 o   51.302   1.2232   26.379   1.2531   27.220   1.7425   25.479   1.8034   52.151   1.6706   50.452   1.7873 1.698860 2.446465 
1 1 1   -2   14   11 o   52.330   1.2447   27.436   1.2984   27.655   1.7703   27.180   1.9102   52.559   1.6841   52.101   1.8332 0.4584999 2.489325 
1 1 1   -2   14   12 o   52.874   1.2374   27.678   1.2974   25.730   1.7055   30.353   1.9988   50.693   1.6821   55.054   1.8153 -4.360703 2.474860 
1 1 1   -2   14   13 o   88.840   1.7632   79.231   3.1327   79.746   4.4152   78.709   4.4455   89.133   2.4768   88.547   2.5103 0.5860672 3.526443 
1 1 1   -2   14   14 o   33.679   1.3457   11.113   0.8743   10.417   1.0857   12.399   1.4749   32.227   1.6844   35.130   2.0991 -2.903812 2.691402 
1 1 1   -2   14   15 o   45.744   1.5134   20.010   1.2126   18.938   1.3921   23.381   2.4684   43.417   1.6032   48.071   2.5675 -4.653698 3.026897 
1 1 1   -2   14   16 o   35.576   1.6975   0.0000   0.0000  ?   ?    12.759   1.2078  ?   ?    35.576   1.6975      ?      ? 
1 1 1   -2   14   17 o   7.2913   2.3085  -0.1521   0.5656  -0.1250   0.6318  -0.2615   1.2687   6.1096   2.6851   8.4731   3.7560 -2.363536 4.617047 
1 1 1   -2   14   18 o   29.862   2.1242   9.6492   1.2510   8.2466   1.8167   10.914   1.7251   27.577   3.2940   32.148   2.6831 -4.571760 4.248432 
1 1 1   -2   14   19 o   10.146   2.9665   0.4673   0.9867   1.7230   1.6097  -0.2886   1.2489   12.269   4.6916   8.0226   3.6317 4.246779 5.932990 
1 1 1   -2   15    1 o   34.793   1.9508   12.118   1.3575   12.118   1.3575  ?   ?    34.793   1.9508  ?   ?       ?      ? 
1 1 1   -2   15    2 o   92.025   1.7936   84.574   3.2931   81.324   4.4740   88.418   4.8649   90.104   2.4827   93.946   2.5892 -3.841232 3.587146 
1 1 1   -2   15    3 o  136.939   2.6157  188.000   7.1580  183.728   9.8857  192.709   10.378  135.311   3.6529  138.567   3.7448 -3.255432 5.231400 
1 1 1   -2   15    4 o   94.771   2.2367   91.001   4.0705   86.365   6.6870   93.730   5.1305   92.802   3.6028   96.740   2.6517 -3.938538 4.473482 
1 1 1   -2   15    5 o  176.990   3.3685  314.365   11.912  306.363   16.403  323.292   17.326  174.622   4.6968  179.358   4.8300 -4.735672 6.737084 
1 1 1   -2   15    6 f  263.698   5.0320  702.719   26.538  704.623   37.634  700.836   37.429  264.050   7.1264  263.347   7.1063 0.7028809 10.06407 
1 1 1   -2   15    7 o  140.266   3.2988  195.620   8.5969  192.205   10.346  203.240   15.453  138.427   3.7369  142.104   5.4374 -3.677353 6.597655 
1 1 1   -2   15    8 o  222.077   4.2348  495.331   18.747  473.285   25.305  522.152   27.911  216.669   5.8395  227.485   6.1348 -10.81564 8.469675 
1 1 1   -2   15    9 o  227.265   4.3398  520.297   19.681  500.940   26.763  543.091   29.041  222.724   6.0081  231.807   6.2642 -9.082901 8.679689 
1 1 1   -2   15   10 o  119.643   2.3064  141.815   5.4623  131.537   7.1360  156.359   8.4886  114.495   3.1163  124.791   3.4011 -10.29610 4.612894 
1 1 1   -2   15   11 o  131.233   2.5236  172.002   6.5907  163.133   8.8086  183.281   9.9338  127.434   3.4562  135.033   3.6783 -7.599533 5.047237 
1 1 1   -2   15   12 o   53.219   1.2886   28.406   1.3693   29.195   1.8993   27.551   1.9758   53.993   1.7588   52.446   1.8836 1.547878 2.577134 
1 1 1   -2   15   13 o   12.585   2.7594   1.6486   0.7875   2.0653   0.9645   0.8148   1.3642   14.035   3.4547   11.135   4.3037 2.899699 5.518717 
1 1 1   -2   15   14 o   30.287   1.4245   8.9722   0.8384   8.2342   1.0498   10.272   1.3931   28.629   1.8335   31.945   2.1805 -3.316179 2.848913 
1 1 1   -2   15   15 o   44.275   1.2034   19.812   1.0615   21.035   1.4709   18.483   1.5335   45.722   1.6085   42.828   1.7903 2.893761 2.406775 
1 1 1   -2   15   16 o   24.028   1.5900   6.2750   0.6965   8.8887   0.9674   3.4620   1.0036   29.681   1.6296   18.376   2.7306 11.30464 3.179925 
1 1 1   -2   15   17 o   7.8577   2.2180   0.3499   0.5282   0.1853   0.7177   0.5444   0.7801   7.2547   3.0111   8.4606   3.2576 -1.205851 4.436090 
1 1 1   -2   15   18 f   11.934   3.2609   1.4284   1.1061   1.6741   1.5887   1.1972   1.5410   12.450   4.6895   11.418   4.5323 1.032368 6.521730 
1 1 1   -2   15   19 o   13.460   3.2259   2.2336   1.0335   2.0816   1.5936   2.3440   1.3578   13.126   4.7329   13.794   4.3845 -0.6678972 6.451700 
1 1 1   -2   16    1 o   57.647   1.2349   33.254   1.4234   33.283   1.9903   33.224   2.0365   57.673   1.7255   57.621   1.7671 0.5140305E-01 2.469859 
1 1 1   -2   16    2 o  196.564   3.7539  388.555   14.755  394.436   21.131  382.959   20.612  198.009   5.3358  195.119   5.2818 2.890228 7.507896 
1 1 1   -2   16    3 o   24.523   2.3428   6.1616   1.0865   4.4126   1.5030   8.0764   1.5726   20.650   3.7798   28.396   2.7690 -7.745955 4.685521 
1 1 1   -2   16    4 o  108.483   4.1988  118.144   9.1099  118.144   9.1099  ?   ?   108.483   4.1988  ?   ?       ?      ? 
1 1 1   -2   16    5 o   10.461   2.6868   0.8945   0.7257   0.9373   0.9827   0.8431   1.0763   10.465   3.7223   10.458   3.8755 0.7252693E-02 5.373542 
1 1 1   -2   16    6 o  191.112   3.6397  367.168   13.907  361.408   19.357  373.314   19.993  189.572   5.1055  192.652   5.1889 -3.079544 7.279466 
1 1 1   -2   16    7 o   44.759   1.5170   18.288   1.2047   16.492   1.3821   23.963   2.4573   40.598   1.7022   48.919   2.5116 -8.320953 3.034059 
1 1 1   -2   16    8 o   75.112   1.5339   54.270   2.2352   48.053   2.7814   65.605   3.7557   69.284   2.0072   80.940   2.3201 -11.65607 3.067849 
1 1 1   -2   16    9 o   9.3517   2.6216   0.4053   0.7587   0.8783   0.9574  -0.3933   1.2441   10.223   3.6702   8.4808   3.7445 1.741736 5.243231 
1 1 1   -2   16   10 o  124.152   2.3913  154.663   5.9325  151.212   8.1865  158.480   8.6092  122.703   3.3359  125.602   3.4272 -2.899071 4.782660 
1 1 1   -2   16   11 o   91.208   1.8170   81.903   3.2660   75.118   4.2087   92.175   5.1780   86.560   2.4311   95.857   2.7009 -9.296661 3.633905 
1 1 1   -2   16   12 o   53.538   1.3289   28.589   1.4104   27.757   1.8625   29.706   2.1595   52.636   1.7692   54.440   1.9834 -1.803558 2.657800 
1 1 1   -2   16   13 o   43.195   1.6022   19.311   1.2795   20.348   1.5631   17.205   2.2277   45.048   1.7349   41.342   2.6942 3.705128 3.204448 
1 1 1   -2   16   14 o   54.373   1.3200   29.386   1.4144   27.860   1.8292   31.654   2.2304   52.658   1.7368   56.088   1.9883 -3.430176 2.640033 
1 1 1   -2   16   15 o   37.111   1.2318   13.491   0.8904   12.317   1.1188   15.521   1.4706   34.989   1.5988   39.233   1.8742 -4.244461 2.463516 
1 1 1   -2   16   16 o   12.194   2.2260   1.6900   0.6402   2.5178   0.8003   0.2191   1.0668   15.673   2.5530   8.7145   3.6473 6.958716 4.452069 
1 1 1   -2   16   17 o   15.014   2.1251   2.6796   0.6164   3.6767   0.8138   1.3377   0.9441   18.879   2.1555   11.149   3.6632 7.729383 4.250294 
1 1 1   -2   16   18 o   6.6892   2.1889  -0.4101   0.6047  -0.3187   0.6956  -0.6925   1.2232   5.9179   2.6899   7.4605   3.4540 -1.542590 4.377871 
1 1 1   -2   16   19 o   7.1226   3.3047  -0.5725   1.1276  -0.5725   1.1276  ?   ?    7.1226   3.3047  ?   ?       ?      ? 
1 1 1   -2   17    1 o  145.840   2.7870  213.359   8.1270  210.541   11.336  216.339   11.657  144.853   3.9129  146.827   3.9697 -1.973755 5.574028 
1 1 1   -2   17    2 o   77.114   2.2399   0.0000   0.0000  ?   ?    59.533   3.4546  ?   ?    77.114   2.2399      ?      ? 
1 1 1   -2   17    3 o  111.044   2.1472  122.904   4.7495  116.813   6.3815  130.467   7.1113  107.981   2.9549  114.106   3.1161 -6.124710 4.294366 
1 1 1   -2   17    4 o   36.544   1.3189   13.177   0.9563   11.218   1.2749   15.697   1.4462   33.482   1.9038   39.606   1.8257 -6.124168 2.637788 
1 1 1   -2   17    5 o   57.968   1.3171   33.594   1.5263   34.921   2.1986   32.360   2.1204   59.072   1.8609   56.864   1.8645 2.207577 2.634272 
1 1 1   -2   17    6 o  150.359   4.0787  227.684   12.265  227.346   17.298  228.027   17.394  150.249   5.7564  150.469   5.7798 -0.2204590 8.157315 
1 1 1   -2   17    7 o   63.944   2.7656   40.970   3.5369   40.970   3.5369  ?   ?    63.944   2.7656  ?   ?       ?      ? 
1 1 1   -2   17    8 o  155.721   3.6498  245.487   10.798  240.837   18.310  247.967   13.372  154.391   5.9296  157.051   4.2571 -2.659317 7.299519 
1 1 1   -2   17    9 o   24.025   1.8554   5.6172   0.8749   4.9559   1.1140   6.6817   1.4134   22.236   2.5050   25.814   2.7378 -3.577349 3.710872 
1 1 1   -2   17   10 o   41.180   1.3833   16.940   1.1266   16.703   1.4816   17.265   1.7346   40.843   1.8137   41.516   2.0891 -0.6729164 2.766574 
1 1 1   -2   17   11 o  156.035   3.0002  244.545   9.3321  233.945   12.599  257.431   13.891  152.337   4.1351  159.733   4.3481 -7.395676 6.000472 
1 1 1   -2   17   12 o   55.102   1.3730   30.074   1.4893   28.501   1.9209   32.445   2.3581   53.327   1.8010   56.876   2.0730 -3.549049 2.746079 
1 1 1   -2   17   13 o   14.074   2.9803   1.6115   0.9032   0.8041   1.0892   3.3894   1.6162   10.311   3.8830   17.837   4.5222 -7.526317 5.960587 
1 1 1   -2   17   14 o   38.673   1.3568   15.119   1.0345   15.374   1.3601   14.770   1.5935   39.086   1.7399   38.260   2.0825 0.8263168 2.713647 
1 1 1   -2   17   15 o   19.997   1.8594   4.1435   0.7122   4.3141   0.8988   3.8558   1.1674   20.622   2.1793   19.371   3.0132 1.251064 3.718741 
1 1 1   -2   17   16 o   7.7593   2.5435  -0.7985   0.8792  -0.6947   1.0617  -1.0249   1.5682   7.0573   3.2482   8.4612   3.9149 -1.403866 5.086970 
1 1 1   -2   17   17 o   8.8780   2.5039   0.5478   0.6686   0.5096   0.9797   0.5811   0.9147   8.8823   3.5804   8.8738   3.5014 0.8505821E-02 5.007897 
1 1 1   -2   17   18 o   6.1518   2.1176  -1.2968   0.7204  -1.1659   0.8410  -1.6574   1.3959   5.3534   2.5871   6.9501   3.3533 -1.596728 4.235254 
1 1 1   -2   18    1 o  228.410   4.3530  525.673   19.885  527.109   28.197  524.251   28.047  228.718   6.1641  228.101   6.1480 0.6163788 8.705964 
1 1 1   -2   18    2 o  279.952   5.3541  792.867   29.973  784.058   41.912  802.087   42.879  278.380   7.5279  281.524   7.6155 -3.144104 10.70822 
1 1 1   -2   18    3 o  114.113   2.2153  129.576   5.0295  122.041   6.7101  139.238   7.5978  110.360   3.0401  117.865   3.2231 -7.504677 4.430622 
1 1 1   -2   18    4 o  126.454   2.4347  160.282   6.1575  159.561   8.6687  161.016   8.7477  126.168   3.4354  126.740   3.4510 -0.5724792 4.869476 
1 1 1   -2   18    5 o   35.414   1.3968   12.593   0.9861   13.497   1.3778   11.644   1.4120   36.723   1.8759   34.106   2.0700 2.617519 2.793576 
1 1 1   -2   18    6 o  190.385   3.6377  361.669   13.752  339.296   18.188  391.536   21.014  183.619   4.9527  197.150   5.3295 -13.53156 7.275481 
1 1 1   -2   18    7 o  142.835   2.7431  204.800   7.8332  208.585   11.272  201.264   10.894  144.105   3.9109  141.564   3.8476 2.541473 5.486270 
1 1 1   -2   18    8 o   48.731   1.3625   23.439   1.3125   21.700   1.7075   25.952   2.0521   46.555   1.8338   50.906   2.0155 -4.350910 2.724946 
1 1 1   -2   18    9 o   25.887   2.5062   7.5161   1.0446   8.2215   1.2196   5.5730   2.0240   28.648   2.1286   23.126   4.5380 5.522478 5.012392 
1 1 1   -2   18   10 o   83.460   2.4389   68.343   3.9993   61.610   5.1089   79.000   6.4271   78.302   3.2623   88.617   3.6263 -10.31481 4.877769 
1 1 1   -2   18   11 o   12.575   3.3134   1.1219   1.0991   1.7220   1.7768   0.7500   1.3988   14.047   5.0042   11.102   4.3441 2.944510 6.626719 
1 1 1   -2   18   12 o   5.6434   2.7810  -2.4796   1.1313  -2.4796   1.1313  ?   ?    5.6434   2.7810  ?   ?       ?      ? 
1 1 1   -2   18   13 o   51.403   3.2176   0.0000   0.0000  ?   ?    26.844   3.3079  ?   ?    51.403   3.2176      ?      ? 
1 1 1   -2   18   14 o   40.594   2.0343   15.883   1.5200   14.578   1.7932   19.216   2.8651   37.924   2.3642   43.263   3.3112 -5.339413 4.068644 
1 1 1   -2   18   15 o   9.9858   2.6638   0.6900   0.7052   0.3935   0.8717   1.2511   1.1994   8.4475   3.3889   11.524   4.1109 -3.076552 5.327637 
1 1 1   -2   18   16 f   8.2915   2.4669   0.1939   0.6986   0.4640   0.8878  -0.2451   1.1319   8.5838   3.4298   7.9993   3.5466 0.5844784 4.933709 
1 1 1   -2   18   17 o   12.694   2.5305   1.8736   0.6718   2.0533   0.8771   1.6186   1.0448   13.458   3.2834   11.930   3.8514 1.528164 5.061027 
1 1 1   -2   18   18 o   9.5538   2.4707   0.9103   0.6265   1.1733   0.8629   0.6171   0.9110   10.318   3.5020   8.7893   3.4861 1.528994 4.941349 
1 1 1   -2   19    1 o  275.545   5.2646  766.820   28.986  787.866   42.098  747.850   39.968  279.096   7.5419  271.995   7.3473 7.101654 10.52916 
1 1 1   -2   19    2 f  134.758   2.5987  181.992   7.0000  178.939   9.7058  185.302   10.105  133.585   3.6328  135.931   3.7170 -2.345337 5.197467 
1 1 1   -2   19    3 o  155.302   2.9736  241.991   9.2300  236.854   12.777  247.598   13.348  153.587   4.1595  157.017   4.2506 -3.430481 5.947167 
1 1 1   -2   19    4 o  158.975   3.0428  253.962   9.6745  254.076   13.682  253.848   13.682  159.010   4.3021  158.939   4.3042 0.7179260E-01 6.085546 
1 1 1   -2   19    5 o  108.653   2.1242  117.792   4.5998  112.251   6.1990  124.580   6.8616  105.829   2.9288  111.477   3.0776 -5.647377 4.248449 
1 1 1   -2   19    6 o   44.755   1.3692   20.166   1.2180   21.445   1.6682   18.707   1.7825   46.287   1.8020   43.224   2.0619 3.062634 2.738416 
1 1 1   -2   19    7 o   72.583   1.8842   53.401   2.6630   50.098   4.2115   55.601   3.4373   70.670   2.9797   74.497   2.3070 -3.826653 3.768416 
1 1 1   -2   19    8 o  112.217   2.1912  125.586   4.8926  118.852   6.5333  134.185   7.3826  108.827   3.0017  115.607   3.1930 -6.779877 4.382375 
1 1 1   -2   19    9 o   53.945   1.4224   27.768   1.4896   23.741   1.8534   35.117   2.5035   48.687   1.9033   59.203   2.1143 -10.51603 2.844844 
1 1 1   -2   19   10 o   21.893   2.1044   4.7181   0.8662   4.5404   1.0490   5.0990   1.5358   21.274   2.4655   22.512   3.4110 -1.237776 4.208781 
1 1 1   -2   19   11 o   13.799   3.2908   1.3468   1.3914   3.3389   1.6660  -3.2460   2.5297   17.803   4.6345   9.7938   4.6733 8.009662 6.581652 
1 1 1   -2   19   12 o   14.667   2.9535   2.3014   0.9845   3.2736   1.2860   0.9249   1.5302   17.600   3.7632   11.733   4.5532 5.867096 5.907051 
1 1 1   -2   19   13 o   42.841   2.0186   18.803   1.7115   19.922   2.3063   17.431   2.5535   44.330   2.6012   41.351   3.0876 2.978577 4.037275 
1 1 1   -2   19   14 o   32.608   1.8528   10.859   1.1843   10.731   1.8625   10.945   1.5345   32.384   2.8757   32.831   2.3369 -0.4478912 3.705537 
1 1 1   -2   19   15 o   34.080   1.4594   11.954   0.9713   12.418   1.2605   11.276   1.5239   34.979   1.8017   33.180   2.2963 1.799244 2.918797 
1 1 1   -2   19   16 o   15.193   2.9557   2.5217   0.9325   3.6019   1.4729   1.7991   1.2047   17.659   4.2215   12.727   4.1380 4.932000 5.911353 
1 1 1   -2   19   17 o   14.997   2.4904   2.5591   0.7326   2.0668   0.9642   3.2318   1.1271   13.279   3.5577   16.715   3.4857 -3.435930 4.980707 
1 1 1   -2   19   18 o   9.4972   2.4386   0.9307   0.6559   1.4916   0.8520   0.1146   1.0277   11.150   3.4614   7.8442   3.4361 3.305910 4.877287 
1 1 1   -2   20    1 o  150.288   2.8871  226.837   8.6778  227.779   12.310  225.906   12.235  150.598   4.0871  149.979   4.0788 0.6190948 5.774182 
1 1 1   -2   20    2 o  257.879   4.9433  672.585   25.470  655.813   35.087  691.265   37.030  254.530   6.8926  261.228   7.0877 -6.698120 9.886539 
1 1 1   -2   20    3 o  180.756   4.2255  333.086   14.626  341.707   18.359  318.105   24.201  184.249   4.9820  177.264   6.8263 6.984222 8.451025 
1 1 1   -2   20    4 o  134.274   2.5927  180.884   6.9595  177.877   9.6716  184.113   10.022  133.122   3.6326  135.426   3.7003 -2.303940 5.185354 
1 1 1   -2   20    5 o   90.857   1.8379   82.208   3.3226   77.969   4.4370   87.620   5.0132   88.213   2.5149   93.501   2.6809 -5.287827 3.675865 
1 1 1   -2   20    6 o   48.091   2.1119   0.0000   0.0000  ?   ?    23.164   2.0313  ?   ?    48.091   2.1119      ?      ? 
1 1 1   -2   20    7 o   76.568   3.1543   58.856   4.8304   58.856   4.8304  ?   ?    76.568   3.1543  ?   ?       ?      ? 
1 1 1   -2   20    8 o   31.317   2.3688   9.7971   1.4611   9.5431   1.8963   10.168   2.2923   30.832   3.0752   31.802   3.6040 -0.9705715 4.737695 
1 1 1   -2   20    9 o   76.697   2.2636   58.970   3.4722   58.970   3.4722  ?   ?    76.697   2.2636  ?   ?       ?      ? 
1 1 1   -2   20   10 o   43.013   1.4884   18.699   1.2674   19.803   1.7077   17.347   1.8909   44.447   1.9211   41.579   2.2738 2.867970 2.976750 
1 1 1   -2   20   11 f   66.545   1.5088   44.143   1.9887   42.108   2.6120   46.949   3.0676   64.752   2.0169   68.338   2.2444 -3.586639 3.017520 
1 1 1   -2   20   12 o   30.221   1.7298   8.9994   1.0123   8.3947   1.2632   10.085   1.6924   28.865   2.1881   31.578   2.6797 -2.713333 3.459599 
1 1 1   -2   20   13 o   16.878   2.6853   3.2142   0.9113   4.1587   1.1887   1.8677   1.4192   20.182   2.9448   13.573   4.4912 6.609082 5.370593 
1 1 1   -2   20   14 f   14.146   3.2689   2.0883   1.0604   2.4238   1.5933   1.8215   1.4209   14.974   4.7484   13.318   4.4938 1.656816 6.537752 
1 1 1   -2   20   15 f   13.786   3.3445   1.9937   1.1523   2.8072   1.6289   1.1787   1.6304   15.629   4.7728   11.942   4.6865 3.686903 6.689008 
1 1 1   -2   20   16 o   8.1344   2.5780  -1.0092   0.9271   0.7946   1.4200  -2.3491   1.2239   10.386   4.2649   5.8824   2.8973 4.504085 5.155967 
1 1 1   -2   20   17 o   8.1673   2.4883   0.1689   0.7424   0.4154   0.9683  -0.1827   1.1565   8.4357   3.4991   7.8989   3.5387 0.5367932 4.976581 
1 1 1   -2   21    1 o  138.314   2.6776  191.947   7.4022  196.759   10.705  187.538   10.246  139.968   3.8242  136.660   3.7489 3.307922 5.355231 
1 1 1   -2   21    2 o   97.795   1.9903   95.175   3.8726   89.465   5.1672  102.493   5.8493   94.479   2.7346  101.111   2.8925 -6.631668 3.980506 
1 1 1   -2   21    3 o   50.401   1.6819   24.801   1.5529   23.892   1.8397   27.054   2.8961   48.852   1.8830   51.949   2.7874 -3.097309 3.363783 
1 1 1   -2   21    4 o  100.424   2.8286  100.898   5.6604   95.741   7.6184  107.252   8.4570   97.588   3.9034  103.261   4.0950 -5.672684 5.657300 
1 1 1   -2   21    5 o  101.544   2.8582  103.675   5.8015  101.744   8.0455  105.767   8.3735  100.566   4.0001  102.521   4.0838 -1.955811 5.716455 
1 1 1   -2   21    6 o   93.572   1.9007   87.140   3.5354   82.183   4.6990   93.607   5.3670   90.537   2.5951   96.607   2.7778 -6.069489 3.801369 
1 1 1   -2   21    7 o   86.085   2.1756   74.310   3.5741   74.699   6.0434   74.101   4.4324   86.207   3.5051   85.962   2.5781 0.2446060 4.351154 
1 1 1   -2   21    8 o   39.089   1.6667   15.421   1.2767   15.857   1.6613   14.791   1.9953   39.780   2.0881   38.398   2.5982 1.381744 3.333309 
1 1 1   -2   21    9 o   83.211   1.7528   66.855   2.8303   59.371   3.5241   80.453   4.7502   76.926   2.2906   89.497   2.6538 -12.57151 3.505652 
1 1 1   -2   21   10 o   45.115   1.5136   20.557   1.3435   21.149   1.7632   19.737   2.0744   45.912   1.9202   44.317   2.3404 1.594608 3.027273 
1 1 1   -2   21   11 o   41.323   1.5103   17.145   1.2204   16.973   1.5657   17.410   1.9481   41.088   1.9053   41.557   2.3439 -0.4686852 3.020591 
1 1 1   -2   21   12 o   27.151   1.9426   7.6562   1.0092   8.1031   1.2784   6.9172   1.6440   28.300   2.2587   26.002   3.1612 2.297441 3.885181 
1 1 1   -2   21   13 o   19.945   2.5153   4.1934   0.9432   4.1885   1.1867   4.2018   1.5541   20.206   2.9365   19.683   4.0845 0.5231724 5.030536 
1 1 1   -2   21   14 f   13.853   3.2010   1.9431   1.0580   2.9750   1.5831   1.1103   1.4222   16.204   4.6441   11.502   4.4065 4.702412 6.401942 
1 1 1   -2   21   15 o   9.8305   3.0038  -0.1330   1.0926   1.0428   1.7239  -0.9225   1.4126   11.686   4.7333   7.9753   3.6998 3.710287 6.007689 
1 1 1   -2   21   16 o   9.3040   2.8645   0.0151   1.0205   0.8377   1.5020  -0.6901   1.3907   10.592   4.3736   8.0159   3.7004 2.576055 5.728987 
1 1 1   -2   21   17 o   15.498   3.3572   3.0395   1.1546   2.2308   1.5280   4.1156   1.7626   13.310   4.6506   17.685   4.8429 -4.374560 6.714311 
1 1 1   -2   22    1 o   16.383   3.9552   1.9839   1.7739  -0.6210   2.5817   4.3136   2.4415   12.395   5.4378   20.370   5.7449 -7.974982 7.910343 
1 1 1   -2   22    2 o   79.060   1.7574   62.183   2.7645   58.329   3.6889   67.121   4.1753   76.291   2.4177   81.829   2.5513 -5.537933 3.514833 
1 1 1   -2   22    3 o  147.759   3.5430  216.343   9.6262  230.874   17.731  210.270   11.463  150.947   5.8732  144.570   3.9644 6.376175 7.085985 
1 1 1   -2   22    4 o  135.290   2.6288  183.669   7.1021  177.969   9.7258  190.182   10.396  133.057   3.6547  137.522   3.7796 -4.464844 5.257603 
1 1 1   -2   22    5 o  150.755   2.9166  227.809   8.7642  217.905   11.826  239.877   13.054  147.160   4.0181  154.350   4.2286 -7.190170 5.833201 
1 1 1   -2   22    6 o   57.485   1.5137   32.944   1.7309   31.595   2.3117   34.666   2.6113   56.157   2.0583   58.814   2.2199 -2.657261 3.027304 
1 1 1   -2   22    7 o  138.481   3.2726  196.194   8.7503  183.870   14.126  203.868   11.146  134.707   5.2432  142.256   3.9177 -7.549011 6.545239 
1 1 1   -2   22    8 o   61.284   1.5454   35.732   1.8159   31.390   2.2194   44.525   3.1581   55.958   1.9832   66.610   2.3706 -10.65246 3.090743 
1 1 1   -2   22    9 o   71.867   1.6279   51.671   2.3229   50.252   3.0856   53.528   3.5290   70.749   2.1807   72.986   2.4176 -2.237228 3.255777 
1 1 1   -2   22   10 o   51.482   1.4777   26.783   1.5046   27.544   2.0014   25.794   2.2815   52.352   1.9115   50.612   2.2539 1.739544 2.955329 
1 1 1   -2   22   11 o   48.088   1.4469   22.942   1.3630   21.613   1.7381   25.065   2.1968   46.338   1.8754   49.839   2.2039 -3.501209 2.893841 
1 1 1   -2   22   12 o   35.142   1.8658   12.583   1.1941   12.622   1.4231   12.489   2.1952   35.356   2.0125   34.928   3.1425 0.4281120 3.731648 
1 1 1   -2   22   13 o   17.959   2.7176   3.5937   0.9389   4.0274   1.1971   2.9004   1.5136   19.741   3.0319   16.177   4.5109 3.563871 5.435123 
1 1 1   -2   22   14 o   16.155   3.2070   2.9119   1.0998   3.9485   1.6506   2.0842   1.4749   18.541   4.4920   13.769   4.5784 4.772255 6.414048 
1 1 1   -2   22   15 o   16.787   3.2934   3.5404   1.1428   3.2553   1.7842   3.7387   1.4881   15.968   5.0195   17.606   4.2651 -1.637389 6.586868 
1 1 1   -2   22   16 f   6.5906   2.2607  -1.7006   0.9016  -1.8182   1.1703  -1.5289   1.4141   6.0484   2.9516   7.1329   3.4251 -1.084494 4.521435 
1 1 1   -2   23    1 o   70.583   1.6969   49.936   2.3936   50.131   3.3236   49.727   3.4502   70.729   2.3495   70.437   2.4491 0.2921753 3.393885 
1 1 1   -2   23    2 o   56.110   1.7069   31.145   1.8930   38.753   2.8439   25.092   2.5365   62.190   2.2865   50.031   2.5349 12.15862 3.413784 
1 1 1   -2   23    3 o  125.092   3.5048  157.539   8.7450  152.028   11.864  164.096   12.941  122.733   4.8332  127.451   5.0768 -4.717949 7.009561 
1 1 1   -2   23    4 o   17.569   4.0072   2.9311   1.7762   4.6571   2.2905   0.3277   2.8131   21.049   5.4117   14.090   5.9113 6.958690 8.014347 
1 1 1   -2   23    5 o   61.280   1.8909   36.231   2.1367   41.403   3.9763   34.131   2.5335   64.203   3.0967   58.358   2.1707 5.844425 3.781708 
1 1 1   -2   23    6 o  125.557   3.5288   0.0000   0.0000  ?   ?   158.692   8.8614  ?   ?   125.557   3.5288      ?      ? 
1 1 1   -2   23    7 o   40.316   1.8077   15.602   1.4200   13.277   1.7791   19.682   2.3569   36.368   2.4460   44.264   2.6624 -7.895847 3.615407 
1 1 1   -2   23    8 o   60.560   1.6075   34.986   1.8668   30.836   2.2825   43.368   3.2442   55.433   2.0588   65.688   2.4694 -10.25544 3.215082 
1 1 1   -2   23    9 o   19.691   3.0345   4.3511   1.1166   4.9281   1.3571   3.1419   1.9645   22.064   3.0754   17.319   5.2322 4.745007 6.069082 
1 1 1   -2   23   10 o   8.5913   2.7511  -0.7190   1.0065  -0.2607   1.2611  -1.5229   1.6702   8.6722   3.8026   8.5105   3.9769 0.1617746 5.502299 
1 1 1   -2   23   11 o   31.347   1.7146   9.5934   1.0298   8.7544   1.2626   11.261   1.7800   29.424   2.1455   33.269   2.6751 -3.845337 3.429196 
1 1 1   -2   23   12 o   12.905   3.3748   1.5048   1.1541   1.4460   1.6407   1.5625   1.6237   12.795   4.7762   13.015   4.7691 -0.2204113 6.749517 
1 1 1   -2   23   13 o   20.566   2.9847   4.8509   1.1861   3.8990   1.8279   5.5433   1.5589   18.280   4.8989   22.851   3.4109 -4.570990 5.969412 
1 1 1   -2   23   14 o   12.326   3.3212   1.4149   1.1346   1.8359   1.6923   1.0711   1.5292   13.230   4.8667   11.422   4.5208 1.808196 6.642482 
1 1 1   -2   23   15 o   11.639   5.1720   0.0000   0.0000  ?   ?    0.4756   2.4254  ?   ?    11.639   5.1720      ?      ? 
1 1 1   -2   23   16 o   6.9528   3.3824   0.0000   0.0000  ?   ?   -2.0551   1.4979  ?   ?    6.9528   3.3824      ?      ? 
1 1 1   -2   24    1 o   98.877   2.0498   98.073   4.0505   96.418   5.6014   99.887   5.8641   98.008   2.8576   99.745   2.9395 -1.736557 4.099617 
1 1 1   -2   24    2 o   78.006   1.7871   60.785   2.7768   58.498   3.7337   63.617   4.1536   76.378   2.4443   79.635   2.6079 -3.256584 3.574292 
1 1 1   -2   24    3 o  137.426   2.7064  183.059   7.2251  162.495   9.0129  220.037   12.086  127.098   3.5457  147.755   4.0899 -20.65760 5.412857 
1 1 1   -2   24    4 o   68.096   1.6792   45.484   2.2443   41.572   2.8628   51.723   3.6151   64.393   2.2229   71.800   2.5175 -7.406975 3.358457 
1 1 1   -2   24    5 o   67.083   1.6693   44.746   2.2137   42.638   2.8892   47.742   3.4447   65.200   2.2157   68.965   2.4974 -3.764297 3.338616 
1 1 1   -2   24    6 o   78.827   1.7520   62.438   2.7595   63.457   3.8397   61.350   3.9686   79.501   2.4149   78.153   2.5390 1.347290 3.504005 
1 1 1   -2   24    7 o  131.817   3.3061  163.083   7.4173  151.562   8.3741  205.035   15.980  122.467   3.4189  141.167   5.6598 -18.70005 6.612274 
1 1 1   -2   24    8 o   61.790   2.2937   38.134   2.7836   35.833   3.5678   41.713   4.4498   59.506   2.9979   64.073   3.4724 -4.567219 4.587467 
1 1 1   -2   24    9 o   39.520   2.4874   15.517   1.9182   14.157   2.4183   17.824   3.1501   37.306   3.2412   41.734   3.7741 -4.427921 4.974807 
1 1 1   -2   24   10 o   52.160   2.2717   0.0000   0.0000  ?   ?    27.552   2.3698  ?   ?    52.160   2.2717      ?      ? 
1 1 1   -2   24   11 o   10.912   3.0307   0.5276   0.9388  -0.0025   1.1427   1.6287   1.6469   8.5923   3.6918   13.232   4.8074 -4.639318 6.061391 
1 1 1   -2   24   12 o   7.1350   2.4237  -1.8821   0.9848  -2.0444   1.2796  -1.6464   1.5424   6.4809   3.1444   7.7892   3.6891 -1.308284 4.847372 
1 1 1   -2   24   13 o   22.943   5.4749   0.0000   0.0000  ?   ?    6.4271   2.4808  ?   ?    22.943   5.4749      ?      ? 
1 1 1   -2   24   14 o   8.9541   2.9032  -0.6105   1.1719  -0.6634   1.8180  -0.5729   1.5329   9.2826   4.2632   8.6256   3.9419 0.6570368 5.806319 
1 1 1   -2   24   15 o   17.468   3.4612   4.0327   1.2534   3.7845   1.9783   4.1992   1.6202   16.644   5.2924   18.293   4.4621 -1.648466 6.922389 
1 1 1   -2   25    1 o   81.202   1.8253   65.670   2.9418   62.157   3.8873   70.379   4.5004   78.695   2.4699   83.710   2.6881 -5.014763 3.650512 
1 1 1   -2   25    2 o  100.904   2.0866  101.533   4.1809   95.897   5.5328  109.036   6.3833   97.687   2.8319  104.120   3.0653 -6.433624 4.173243 
1 1 1   -2   25    3 o   47.233   1.8515   21.828   1.6813   20.436   2.0775   24.470   2.8622   45.131   2.3017   49.336   2.9007 -4.204975 3.702952 
1 1 1   -2   25    4 f   79.933   1.8118   64.164   2.8877   63.956   3.9310   64.407   4.2560   79.806   2.4628   80.060   2.6580 -0.2537613 3.623594 
1 1 1   -2   25    5 o   55.297   1.6382   29.469   1.7627   25.700   2.2033   36.169   2.9378   50.599   2.1772   59.996   2.4484 -9.396915 3.276393 
1 1 1   -2   25    6 o   49.398   1.6739   23.986   1.6054   22.365   2.0111   26.834   2.6652   47.177   2.1315   51.618   2.5816 -4.440857 3.347805 
1 1 1   -2   25    7 o   9.4309   3.0447  -2.2578   1.2900  -3.8111   1.6259   0.3808   2.1191   6.5777   3.2635   12.284   5.1410 -5.706492 6.089329 
1 1 1   -2   25    8 o   20.793   3.2755   4.4417   1.2565   4.0705   1.5164   5.2549   2.2445   19.573   4.0119   22.012   5.1789 -2.439407 6.551080 
1 1 1   -2   25    9 o   18.187   3.1668   3.4955   1.0912   3.2927   1.3282   3.9168   1.9144   17.497   3.8967   18.877   4.9929 -1.380678 6.333535 
1 1 1   -2   25   10 o   10.440   3.3519  -0.7700   1.4388  -0.2669   1.7124  -1.9779   2.6535   10.055   4.4199   10.824   5.0403 -0.7685118 6.703778 
1 1 1   -2   25   11 o   10.079   4.5185  -0.5641   1.8882  -0.5641   1.8882  ?   ?    10.079   4.5185  ?   ?       ?      ? 
1 1 1   -2   25   12 o   25.445   2.5176   6.0310   1.1023   5.2735   1.2422   8.8376   2.3910   22.502   2.7602   28.388   4.2114 -5.886351 5.035292 
1 1 1   -2   25   13 o   40.149   2.2948   17.364   1.8215   16.694   2.3852   18.300   2.8215   39.433   3.0243   40.864   3.4523 -1.430882 4.589625 
1 1 1   -2   25   14 o   12.940   3.4773   1.8456   1.2472   2.8614   1.9501   1.1426   1.6224   14.689   5.2416   11.190   4.5707 3.498530 6.954598 
1 1 1   -2   25   15 o   10.643   3.2061   0.7135   1.2032   1.5534   1.8430   0.0896   1.5884   11.952   4.8750   9.3344   4.1653 2.617434 6.412173 
1 1 1   -2   26    1 o   85.714   1.8947   72.967   3.2097   68.260   4.1770   79.753   5.0158   82.407   2.5344   89.021   2.8172 -6.613510 3.789407 
1 1 1   -2   26    2 o   82.614   1.8544   68.545   3.0529   67.533   4.1317   69.763   4.5309   81.961   2.5205   83.267   2.7207 -1.306305 3.708781 
1 1 1   -2   26    3 o  119.329   2.3932  141.795   5.6434  131.180   7.3327  157.218   8.8383  113.992   3.2163  124.667   3.5448 -10.67513 4.786480 
1 1 1   -2   26    4 f   67.292   1.6898   44.886   2.2271   42.422   2.8401   48.821   3.5891   64.963   2.1859   69.620   2.5776 -4.656860 3.379688 
1 1 1   -2   26    5 o   47.078   1.7268   21.588   1.5741   19.558   1.9567   25.311   2.6502   44.080   2.2195   50.076   2.6461 -5.996387 3.453689 
1 1 1   -2   26    6 f   75.078   1.7363   55.818   2.5553   51.874   3.2564   62.139   4.1221   71.741   2.2696   78.414   2.6284 -6.673439 3.472687 
1 1 1   -2   26    7 o   81.527   3.7386   0.0000   0.0000  ?   ?    68.232   6.0960  ?   ?    81.527   3.7386      ?      ? 
1 1 1   -2   26    8 o   44.472   2.4369   18.962   2.0202   16.781   2.3979   24.297   3.7504   40.533   2.9579   48.411   3.8735 -7.878193 4.873773 
1 1 1   -2   26    9 o   14.754   3.3848   2.3461   1.1331   2.6937   1.3610   1.5608   2.0455   15.728   4.2329   13.780   5.2830 1.948282 6.769588 
1 1 1   -2   26   10 o   12.709   3.2638   1.4805   0.9958   1.4226   1.1757   1.6276   1.8731   11.929   4.0879   13.489   5.0891 -1.559258 6.527599 
1 1 1   -2   26   11 o   21.192   3.2295   4.6751   1.1792   4.1878   1.3515   6.2290   2.4136   19.533   3.5941   22.851   5.3668 -3.318121 6.459074 
1 1 1   -2   26   12 o   34.089   1.9316   12.354   1.2757   13.016   1.6445   11.355   2.0216   35.470   2.3182   32.708   3.0903 2.761475 3.863156 
1 1 1   -2   26   13 o   8.8248   2.8511  -0.6746   1.1606   0.1964   1.5314  -1.8500   1.7790   9.6225   4.2049   8.0270   3.8514 1.595433 5.702141 
1 1 1   -2   26   14 o   14.952   3.6244   2.8563   1.2919   3.3822   2.0222   2.4936   1.6793   15.846   5.3611   14.057   4.8788 1.789227 7.248749 
1 1 1   -2   27    1 o   77.228   1.8235   59.967   2.8007   58.281   3.7445   62.108   4.2195   76.030   2.4625   78.425   2.6901 -2.394821 3.647011 
1 1 1   -2   27    2 o  111.174   2.8582  124.325   5.7922  121.393   6.8643  131.574   10.793  109.429   3.1364  112.919   4.7792 -3.489914 5.716448 
1 1 1   -2   27    3 o   25.924   2.5255   6.8012   1.2454   6.6987   1.5353   6.9983   2.1297   25.713   2.9854   26.135   4.0743 -0.4225349 5.050992 
1 1 1   -2   27    4 o   94.002   2.8085   87.797   5.1581   78.629   6.5075  103.291   8.4601   87.744   3.7083  100.260   4.2191 -12.51640 5.617091 
1 1 1   -2   27    5 o   37.797   2.6100   14.304   1.9183   13.325   2.4102   15.998   3.1687   36.151   3.3335   39.442   4.0169 -3.290695 5.219946 
1 1 1   -2   27    6 o   45.499   1.6863   20.709   1.5011   19.749   1.9134   22.245   2.4206   44.198   2.1646   46.800   2.5862 -2.601952 3.372524 
1 1 1   -2   27    7 f   69.595   1.6585   47.584   2.2466   43.077   2.8165   55.467   3.7248   65.272   2.1575   73.918   2.5195 -8.646774 3.317073 
1 1 1   -2   27    8 o   25.514   2.5292   6.6783   1.1893   6.5338   1.4230   7.0129   2.1658   25.249   2.8179   25.778   4.2008 -0.5293350 5.058412 
1 1 1   -2   27    9 o   13.814   3.2813   2.0394   1.0813   2.4586   1.3178   1.1757   1.8918   14.955   4.2217   12.674   5.0245 2.281436 6.562645 
1 1 1   -2   27   10 o   12.784   3.3156   1.5969   1.0622   1.5405   1.2911   1.7151   1.8688   12.215   4.2743   13.354   5.0699 -1.138568 6.631250 
1 1 1   -2   27   11 o   29.442   2.4474   9.3596   1.4403   9.6298   2.0284   9.0849   2.0456   29.915   3.3903   28.970   3.5306 0.9451046 4.894800 
1 1 1   -2   27   12 o   14.047   3.3361   2.0825   1.1228   1.1425   1.4202   3.6501   1.8339   11.123   4.3711   16.970   5.0409 -5.847455 6.672115 
1 1 1   -2   27   13 o   15.822   3.3746   3.3027   1.1771   3.7282   1.5536   2.7290   1.8037   17.195   4.4750   14.448   5.0524 2.747667 6.749211 
1 1 1   -2   28    1 o   8.5163   3.0072  -6.3606   1.9175  -5.1027   2.2803  -9.3977   3.5431   7.8624   3.8922   9.1701   4.5851 -1.307700 6.014308 
1 1 1   -2   28    2 o   38.437   2.1644   15.494   1.5781   16.716   1.9926   13.437   2.5849   40.654   2.4507   36.221   3.5683 4.432999 4.328821 
1 1 1   -2   28    3 o   24.143   2.9591   5.7109   1.3500   4.6714   1.6543   7.7837   2.3359   20.914   4.1012   27.373   4.2669 -6.458958 5.918258 
1 1 1   -2   28    4 o   24.342   3.0470   6.4296   1.3157   6.6445   1.5795   5.9426   2.3781   25.482   3.0992   23.201   5.2472 2.280449 6.094101 
1 1 1   -2   28    5 o   12.319   3.4396   1.0343   1.2287   1.3445   1.5089   0.4238   2.1169   12.456   4.5942   12.182   5.1202 0.2742453 6.879156 
1 1 1   -2   28    6 o   37.472   1.8509   14.134   1.3436   13.657   1.6886   14.956   2.2183   36.697   2.3008   38.247   2.9000 -1.549450 3.701827 
1 1 1   -2   28    7 o   28.592   2.3044   7.8650   1.2473   6.7306   1.4991   10.417   2.2486   25.576   2.9307   31.608   3.5570 -6.032822 4.608817 
1 1 1   -2   28    8 o   16.627   3.4257   2.7755   1.1377   2.1656   1.3574   4.2153   2.0857   14.107   4.3670   19.146   5.2793 -5.038744 6.851421 
1 1 1   -2   28    9 f   10.616   3.2027   0.2643   1.1247  -0.0119   1.3620   0.8563   1.9940   9.1498   3.9821   12.082   5.0171 -2.932095 6.405333 
1 1 1   -2   28   10 o   18.177   3.1691   4.1153   1.1558   4.7347   1.3964   2.7678   2.0596   20.998   3.3250   15.356   5.3961 5.641747 6.338274 
1 1 1   -2   28   11 o   24.173   2.7425   6.5942   1.2459   6.3807   1.5635   6.9656   2.0620   24.173   3.2341   24.174   4.4302 -0.6752014E-03 5.485025 
1 1 1   -2   28   12 o   20.376   3.0477   5.0724   1.1872   4.8159   1.5430   5.4445   1.8587   20.012   3.9965   20.739   4.6025 -0.7274017 6.095493 
1 1 1   -2   28   13 o   10.214   3.1395   0.5789   1.1854   0.2049   1.5578   1.0935   1.8272   9.3489   4.1508   11.080   4.7113 -1.730942 6.278959 
1 1 1   -2   29    1 o   42.993   1.8429   17.996   1.5219   16.161   1.8686   21.612   2.6231   39.941   2.3392   46.045   2.8483 -6.104515 3.685766 
1 1 1   -2   29    2 o   49.378   2.0797   25.004   2.0429   23.245   2.9737   26.575   2.8113   47.663   3.1195   51.092   2.7513 -3.428814 4.159427 
1 1 1   -2   29    3 o   28.460   2.4692   7.5511   1.3360   5.4267   1.6309   11.886   2.3296   22.938   3.5551   33.983   3.4277 -11.04527 4.938352 
1 1 1   -2   29    4 o   17.786   4.4095   3.3718   1.9074   3.8402   2.2926   2.3186   3.4379   18.574   5.6605   16.999   6.7626 1.574684 8.818935 
1 1 1   -2   29    5 o   46.827   2.5978   20.056   2.1481   17.245   2.4477   29.477   4.4807   40.922   2.9906   52.732   4.2486 -11.80920 5.195608 
1 1 1   -2   29    6 o   13.511   3.5799   1.6318   1.3346   0.8671   2.0550   2.1896   1.7550   12.504   5.1318   14.518   4.9926 -2.013868 7.159707 
1 1 1   -2   29    7 o   14.495   3.6594   1.8737   1.2056   1.3978   1.3948   3.2788   2.3969   12.079   4.4208   16.911   5.8327 -4.831594 7.318729 
1 1 1   -2   29    8 o   9.0346   2.9472  -0.8278   1.1471  -0.7136   1.3676  -1.0988   2.1071   8.1593   3.7265   9.9099   4.5671 -1.750576 5.894472 
1 1 1   -2   29    9 o   17.681   3.5115   3.8167   1.2647   4.0408   1.5357   3.3443   2.2297   18.758   4.1989   16.604   5.6295 2.153585 7.022951 
1 1 1   -2   29   10 o   9.6861   3.1021  -0.2391   1.2349   0.0034   1.4911  -0.7688   2.2037   9.2862   4.0998   10.086   4.6568 -0.7998428 6.204299 
1 1 1   -2   29   11 o   11.954   3.0921   1.3266   1.2251   2.9796   1.5033  -1.9412   2.1137   15.248   4.5711   8.6595   4.1653 6.588365 6.184202 
1 1 1   -2   29   12 o   8.3997   2.7768  -1.2049   1.2150   0.0525   1.6386  -2.7402   1.8107   9.4623   4.2263   7.3372   3.6030 2.125041 5.553694 
1 1 1   -2   30    1 o   56.005   1.7012   31.422   1.8510   29.728   2.3276   34.336   3.0530   54.097   2.1513   57.912   2.6359 -3.815090 3.402351 
1 1 1   -2   30    2 o   20.852   3.3399   4.8095   1.3005   4.7645   1.5905   4.9001   2.2589   20.976   3.9363   20.728   5.3968 0.2483311 6.679798 
1 1 1   -2   30    3 o   32.379   2.2231   10.627   1.3656   10.152   1.6685   11.591   2.3766   31.467   2.6512   33.291   3.5693 -1.824825 4.446256 
1 1 1   -2   30    4 o   12.823   3.5241   1.2510   1.2376   1.0003   1.5157   1.7525   2.1436   11.551   4.5215   14.094   5.4069 -2.543102 7.048263 
1 1 1   -2   30    5 o   22.785   3.1818   6.0271   1.2833   6.3789   1.5279   5.1848   2.3642   24.694   3.0938   20.877   5.5610 3.816893 6.363626 
1 1 1   -2   30    6 o   32.683   2.3330   11.873   1.3960   13.028   1.7242   9.6764   2.3784   35.527   2.4266   29.839   3.9853 5.687386 4.665928 
1 1 1   -2   30    7 o   14.101   3.4701   2.2132   1.3582   3.3372   1.6349  -0.2901   2.4398   16.820   4.6874   11.381   5.1180 5.438622 6.940123 
1 1 1   -2   30    8 o   12.733   3.5526   1.4706   1.3951   2.2355   1.6894  -0.1693   2.4736   14.001   4.8902   11.465   5.1546 2.536423 7.105217 
1 1 1   -2   30    9 o   27.957   3.5837   10.053   1.5181   10.390   1.7041   8.7603   3.3420   31.227   2.7286   24.688   6.6278 6.538568 7.167468 
1 1 1   -2   31    1 o   50.290   1.8927   26.481   1.8447   27.300   2.3609   25.196   2.9560   51.542   2.2902   49.037   3.0140 2.505192 3.785431 
1 1 1   -2   31    2 o   20.961   3.4166   4.7701   1.3421   4.0237   1.6333   6.3219   2.3551   18.768   4.4193   23.153   5.2117 -4.385302 6.833145 
1 1 1   -2   31    3 o   17.329   3.6508   3.5520   1.3176   3.6663   1.5894   3.3006   2.3562   17.871   4.4569   16.787   5.7836 1.084063 7.301682 
1 1 1   -2   31    4 o   26.077   2.6330   6.8620   1.2821   6.1187   1.5269   8.6383   2.3605   24.085   3.1699   28.069   4.2050 -3.983635 5.265912 
1 1 1   -2   31    5 o   12.310   3.5551   1.1734   1.3050   1.3347   1.5337   0.7505   2.4840   11.970   4.5788   12.651   5.4396 -0.6814108 7.110184 
1 1 1   -2   31    6 f   11.455   3.4837   0.5460   1.3818   0.9214   1.6356  -0.3900   2.5827   11.346   4.6044   11.563   5.2290 -0.2167635 6.967312 
1 1 1   -2   31    7 o   12.925   4.0032   0.8661   1.4697   0.4836   1.5970   2.9827   3.7566   10.217   4.3762   15.633   6.7045 -5.415768 8.006351 
1 1 1   -2   31    8 o   12.188   3.9016  -0.7752   2.0034  -2.7899   2.4929   2.8995   3.3667   9.0737   4.3982   15.303   6.4456 -6.228982 7.803172 
1 1 1   -2   31    9 o   10.967   3.4137   0.5543   1.3951   0.3787   1.7385   0.8719   2.3379   10.171   4.4621   11.763   5.1675 -1.592697 6.827429 
1 1 1   -2   31   10 o   10.504   3.3782  -1.3043   1.7413   1.9913   2.4266  -4.8029   2.5003   13.138   5.5001   7.8698   3.9239 5.268670 6.756343 
1 1 1   -2   32    1 f   33.336   2.6986   12.781   1.5962   13.704   1.9214   10.726   2.8675   36.153   2.6573   30.520   4.6977 5.632647 5.397175 
1 1 1   -2   32    2 f   18.161   3.7907   3.9214   1.3971   3.6256   1.6870   4.5671   2.4924   17.446   4.7205   18.876   5.9325 -1.430326 7.581387 
1 1 1   -2   32    3 o   20.707   3.7283   5.2063   1.4846   5.2063   1.8036   5.2063   2.6146   21.245   4.3939   20.170   6.0246 1.075178 7.456655 
1 1 1   -2   32    4 o   18.244   4.6521   4.2577   2.1712   2.9892   2.8141   6.1238   3.4131   15.843   6.1692   20.644   6.9650 -4.801001 9.304254 
1 1 1   -2   32    5 o   11.003   3.6199  -0.6465   1.8481  -0.1994   2.2283  -1.6320   3.3079   10.651   4.8341   11.354   5.3894 -0.7032471 7.239810 
1 1 1   -2   32    6 f   9.5694   3.1704  -0.9280   1.3936  -0.8579   1.6607  -1.0950   2.5626   8.6496   4.0122   10.489   4.9099 -1.839743 6.340716 
1 1 1   -2   32    7 o   34.891   2.4488   12.957   1.5926   11.571   1.8967   16.269   2.9324   32.518   2.9164   37.264   3.9346 -4.746346 4.897562 
1 1 1   -2   32    8 o   38.297   2.2996   16.994   1.6519   19.462   2.1294   13.265   2.6177   42.741   2.4911   33.853   3.8662 8.887989 4.599260 
1 1 1   -2   32    9 o   35.511   2.2734   14.152   1.5415   13.524   1.9050   15.343   2.6234   35.024   2.7195   35.998   3.6438 -0.9742088 4.546751 
1 1 1   -2   33    1 o   11.938   3.8009  -0.0955   2.0250   1.5766   2.3025  -5.8051   4.2548   13.061   5.4054   10.815   5.3450 2.245484 7.601798 
1 1 1   -2   33    2 o   13.842   3.4697   1.9969   1.5104   3.9297   1.8637  -1.7018   2.5782   17.599   5.0374   10.084   4.7730 7.514607 6.939501 
1 1 1   -2   33    3 o   18.980   4.0712   4.2902   1.6030   3.0559   1.9220   7.1106   2.9054   15.480   5.2267   22.480   6.2434 -6.999853 8.142334 
1 1 1   -2   33    4 o   13.569   3.8758   1.9471   1.5470   1.4869   1.8943   2.8686   2.6807   12.237   4.9596   14.901   5.9572 -2.663706 7.751534 
1 1 1   -2   33    5 o   11.963   3.6377   1.0410   1.5232   0.4969   1.9234   1.9563   2.4947   10.659   4.6847   13.267   5.5664 -2.608302 7.275345 
1 1 1   -2   33    6 o   11.182   3.4413   0.5236   1.5290   1.6051   1.9256  -1.3217   2.5152   12.361   5.0042   10.004   4.7252 2.356978 6.882535 
1 1 1   -2   33    7 o   16.515   3.8908   3.9143   1.5574   4.5533   2.0045   2.9413   2.4735   18.317   5.2182   14.712   5.7725 3.605319 7.781519 
1 1 1   -2   34    1 o   10.138   3.2645  -0.4645   1.5538   0.9114   1.8846  -3.3853   2.7457   11.174   4.7690   9.1022   4.4593 2.071855 6.529086 
1 1 1   -2   34    2 f   9.8196   3.2020  -0.4524   1.4438   0.1975   1.7443  -1.8665   2.5731   9.9451   4.4068   9.6941   4.6465 0.2509451 6.403926 
1 1 1   -2   34    3 o   9.9370   3.2981  -1.0790   1.6791  -0.1907   2.0913  -2.6907   2.8170   10.218   4.6496   9.6563   4.6789 0.5614004 6.596280 
1 1 1   -2   34    4 o   14.417   4.2532   2.5114   2.1152   3.4131   2.5049   0.2710   3.9485   15.676   5.8917   13.159   6.1357 2.517105 8.506394 
1 1 1   -2   34    5 o   16.600   4.6390   4.2569   2.2254   3.1006   2.8069   6.2136   3.6514   14.759   6.0175   18.442   7.0620 -3.683557 9.277993 
1 1 1   -1    0    1 o  411.747   11.123  1712.57   91.307  1717.08  129.470  1708.11  128.789  412.283   15.752  411.211   15.710 0.000000 0.000000 
1 1 1   -1    0    2 f  203.494   7.7493  416.507   31.439  416.507   31.439  ?   ?   203.494   7.7493  ?   ?  0.000000 0.000000 
1 1 1   -1    0    3 f  175.284   6.6738  308.945   23.323  308.945   23.323  ?   ?   175.284   6.6738  ?   ?  0.000000 0.000000 
1 1 1   -1    0    5 o   15.260   0.8564   2.3508   0.2597   2.3508   0.2597  ?   ?    15.260   0.8564  ?   ?  0.000000 0.000000 
1 1 1   -1    0    6 o   31.188   1.2520   9.7752   0.7782   9.7752   0.7782  ?   ?    31.188   1.2520  ?   ?  0.000000 0.000000 
1 1 1   -1    0    7 o   28.966   0.8900   8.4554   0.5122   8.7262   0.7074   8.1569   0.7427   29.464   1.2048   28.468   1.3103 0.000000 0.000000 
1 1 1   -1    0    8 o   15.372   1.0536   2.5102   0.2988   2.7027   0.3747   2.1741   0.4951   16.316   1.1602   14.429   1.7590 0.000000 0.000000 
1 1 1   -1    0    9 o   68.891   1.8648   47.584   2.5653   47.584   2.5653  ?   ?    68.891   1.8648  ?   ?  0.000000 0.000000 
1 1 1   -1    0   10 o  132.910   3.5742  177.280   9.4857  177.280   9.4857  ?   ?   132.910   3.5742  ?   ?  0.000000 0.000000 
1 1 1   -1    0   11 o   16.611   1.2888   2.8092   0.4231   2.8092   0.4231  ?   ?    16.611   1.2888  ?   ?  0.000000 0.000000 
1 1 1   -1    0   13 o   36.524   1.2047   13.387   0.8779   13.387   0.8779  ?   ?    36.524   1.2047  ?   ?  0.000000 0.000000 
1 1 1   -1    1    1 o  322.979   6.1145  1046.82   39.496  1051.66   56.104  1042.08   55.611  323.716   8.6656  322.243   8.6287 1.473083 12.22897 
1 1 1   -1    1    2 o  521.098   14.094   0.0000   0.0000  ?   ?   2742.20  146.883  ?   ?   521.098   14.094      ?      ? 
1 1 1   -1    1    3 o  260.994   6.9988  682.753   36.447  656.633   49.541  713.570   53.812  255.598   9.6913  266.391   10.100 -10.79297 13.99765 
1 1 1   -1    1    4 o   40.187   1.0979   15.959   0.8741   14.841   1.1452   17.521   1.3529   38.520   1.4865   41.853   1.6162 -3.332844 2.195893 
1 1 1   -1    1    5 o  169.547   4.5669  280.768   15.113  329.554   24.867  252.194   19.031  180.788   6.8773  158.306   6.0107 22.48262 9.133769 
1 1 1   -1    1    6 o   80.271   3.0531   64.549   4.9015   64.549   4.9015  ?   ?    80.271   3.0531  ?   ?       ?      ? 
1 1 1   -1    1    7 o   42.206   1.1869   16.816   0.9576   21.296   1.6806   14.661   1.1654   46.131   1.8215   38.281   1.5221 7.850563 2.373747 
1 1 1   -1    1    8 o  119.693   3.2168  143.902   7.6978  141.507   10.713  146.458   11.069  118.669   4.5138  120.717   4.5845 -2.048897 6.433669 
1 1 1   -1    1    9 o   96.793   2.6064   93.992   5.0457   93.637   7.1264   94.348   7.1450   96.609   3.6883   96.976   3.6839 -0.3668289 5.212898 
1 1 1   -1    1   10 o  181.464   3.9831  332.679   12.596  333.865   14.609  329.245   24.864  182.403   4.0046  180.525   6.8865 1.877777 7.966200 
1 1 1   -1    1   11 o  112.464   4.2730   0.0000   0.0000  ?   ?   126.933   9.6112  ?   ?   112.464   4.2730      ?      ? 
1 1 1   -1    1   12 o   47.118   1.3687   0.0000   0.0000  ?   ?    22.212   1.2898  ?   ?    47.118   1.3687      ?      ? 
1 1 1   -1    1   14 o  114.811   3.1043   0.0000   0.0000  ?   ?   132.302   7.1281  ?   ?   114.811   3.1043      ?      ? 
1 1 1   -1    1   15 o   77.404   2.1173   0.0000   0.0000  ?   ?    60.056   3.2777  ?   ?    77.404   2.1173      ?      ? 
1 1 1   -1    1   16 o   47.229   1.3932   0.0000   0.0000  ?   ?    22.348   1.3160  ?   ?    47.229   1.3932      ?      ? 
1 1 1   -1    2    1 o  135.617   2.5633  182.026   6.8927  169.712   9.0602  198.946   10.620  130.235   3.4784  141.000   3.7660 -10.76442 5.126608 
1 1 1   -1    2    2 o  191.110   3.6117  364.629   13.772  380.857   20.333  350.873   18.720  195.021   5.2130  187.198   5.0001 7.823792 7.223306 
1 1 1   -1    2    3 o  135.899   2.5727  183.887   6.9657  174.783   9.3686  195.141   10.417  132.159   3.5444  139.638   3.7299 -7.479156 5.145380 
1 1 1   -1    2    4 o  114.961   3.0769  131.353   7.0312  141.414   10.679  123.652   9.3420  118.811   4.4940  111.112   4.2039 7.699203 6.153779 
1 1 1   -1    2    5 o  117.799   3.1574  139.088   7.4318  142.931   10.796  135.628   10.246  119.338   4.5234  116.260   4.4063 3.077942 6.314840 
1 1 1   -1    2    6 o   55.494   2.1418   30.823   2.3771   30.823   2.3771  ?   ?    55.494   2.1418  ?   ?       ?      ? 
1 1 1   -1    2    7 o  145.396   3.9099  210.003   11.255  231.369   17.474  194.855   14.714  151.597   5.7633  139.196   5.2853 12.40146 7.819887 
1 1 1   -1    2    8 o  203.628   5.5150  420.765   22.458  416.816   31.470  424.862   32.058  202.669   7.7639  204.588   7.8348 -1.919312 11.03007 
1 1 1   -1    2    9 o   83.244   2.2509   69.277   3.7391   72.069   5.5142   66.901   5.0872   84.788   3.2518   81.700   3.1133 3.087990 4.501862 
1 1 1   -1    2   10 o  101.953   2.7489  103.559   5.5761   97.628   7.4420  111.151   8.4199   98.658   3.7716  105.249   4.0000 -6.591225 5.497741 
1 1 1   -1    2   11 o  118.078   3.1846  137.181   7.4003  155.339   11.802  125.416   9.4998  124.363   4.7450  111.793   4.2488 12.56969 6.369292 
1 1 1   -1    2   12 o  121.935   3.3037  141.810   7.7241  176.814   13.433  124.519   9.4410  132.538   5.0675  111.333   4.2400 21.20492 6.607395 
1 1 1   -1    2   13 o   38.225   1.8611   0.0000   0.0000  ?   ?    14.627   1.4228  ?   ?    38.225   1.8611      ?      ? 
1 1 1   -1    2   14 o   83.160   2.2799   0.0000   0.0000  ?   ?    69.294   3.7920  ?   ?    83.160   2.2799      ?      ? 
1 1 1   -1    2   16 o   25.995   1.2988   0.0000   0.0000  ?   ?    6.7686   0.6753  ?   ?    25.995   1.2988      ?      ? 
1 1 1   -1    2   17 o   37.838   1.2684   0.0000   0.0000  ?   ?    14.362   0.9599  ?   ?    37.838   1.2684      ?      ? 
1 1 1   -1    2   18 o   11.632   1.9369   0.0000   0.0000  ?   ?    1.3697   0.4506  ?   ?    11.632   1.9369      ?      ? 
1 1 1   -1    3    1 o  505.041   9.6399  2551.28   96.705  2767.37  147.555  2388.57  128.036  523.459   14.094  486.624   13.156 36.83487 19.27989 
1 1 1   -1    3    2 o  219.006   4.1379  480.485   18.124  478.964   25.544  482.027   25.719  218.657   5.8410  219.354   5.8626 -0.6965027 8.275710 
1 1 1   -1    3    3 o  202.344   3.8232  409.741   15.459  420.054   22.410  400.378   21.354  204.767   5.4721  199.922   5.3406 4.844742 7.646308 
1 1 1   -1    3    4 o   75.555   1.4329   56.862   2.1577   54.295   2.9096   60.000   3.2164   73.669   1.9748   77.441   2.0767 -3.771820 2.865731 
1 1 1   -1    3    5 o   63.616   1.2141   40.486   1.5446   40.849   2.2014   40.134   2.1676   63.897   1.7226   63.335   1.7113 0.5620155 2.428144 
1 1 1   -1    3    6 o  229.040   8.7750  532.857   40.196  532.857   40.196  ?   ?   229.040   8.7750  ?   ?       ?      ? 
1 1 1   -1    3    7 o  161.670   4.3486  262.786   14.037  272.586   20.584  254.267   19.191  164.460   6.2580  158.880   6.0396 5.580048 8.697120 
1 1 1   -1    3    8 f   80.080   2.1651   64.142   3.4614   66.530   5.0810   62.074   4.7283   81.464   3.1185   78.696   3.0041 2.768349 4.330137 
1 1 1   -1    3    9 o   81.664   2.2130   66.763   3.6115   64.952   4.9882   68.758   5.2357   80.503   3.0981   82.824   3.1608 -2.321365 4.425926 
1 1 1   -1    3   10 o   80.768   2.1927   65.217   3.5350   67.613   5.1986   63.157   4.8211   82.141   3.1644   79.395   3.0362 2.746223 4.385421 
1 1 1   -1    3   11 o   31.671   1.2946   9.4040   0.7729   11.948   1.4018   8.2930   0.9265   34.551   2.0285   28.790   1.6090 5.760870 2.589178 
1 1 1   -1    3   12 o  111.301   3.0152  122.555   6.6344  112.667   8.6272  136.865   10.379  105.915   4.0727  116.687   4.4472 -10.77255 6.030310 
1 1 1   -1    3   13 o   86.858   2.4031   71.632   3.9939   89.923   6.9872   62.755   4.8675   94.619   3.6922   79.097   3.0769 15.52277 4.806265 
1 1 1   -1    3   14 f   93.220   2.5595   86.517   4.7420   80.424   6.2909   94.534   7.2162   89.468   3.5157   96.972   3.7207 -7.504288 5.119009 
1 1 1   -1    3   15 o   58.263   1.6492   0.0000   0.0000  ?   ?    33.998   1.9217  ?   ?    58.263   1.6492      ?      ? 
1 1 1   -1    3   16 o   32.241   1.5808   0.0000   0.0000  ?   ?    10.422   1.0193  ?   ?    32.241   1.5808      ?      ? 
1 1 1   -1    3   17 o   30.036   1.2391   0.0000   0.0000  ?   ?    9.0505   0.7443  ?   ?    30.036   1.2391      ?      ? 
1 1 1   -1    3   18 o   23.870   1.3091   0.0000   0.0000  ?   ?    5.7308   0.6250  ?   ?    23.870   1.3091      ?      ? 
1 1 1   -1    3   19 f   9.6325   2.3551   0.0000   0.0000  ?   ?    0.9942   0.4505  ?   ?    9.6325   2.3551      ?      ? 
1 1 1   -1    4    1 o  362.060   6.8610  1313.37   49.563  1372.80   73.206  1263.08   67.347  369.561   9.9044  354.559   9.4972 15.00284 13.72208 
1 1 1   -1    4    2 o  127.996   2.4190  163.552   6.1809  170.007   9.0805  157.980   8.4370  130.342   3.4833  125.651   3.3573 4.691734 4.837910 
1 1 1   -1    4    3 o  206.434   3.9026  426.981   16.110  432.062   23.047  422.127   22.527  207.632   5.5500  205.235   5.4881 2.396118 7.805228 
1 1 1   -1    4    4 o  158.547   3.0015  250.482   9.4714  237.238   12.664  267.293   14.268  153.833   4.1162  163.261   4.3697 -9.428009 6.003095 
1 1 1   -1    4    5 o  125.037   2.9233  154.323   6.7415  150.542   8.0503  163.199   12.334  122.581   3.2837  127.492   4.8373 -4.910599 5.846515 
1 1 1   -1    4    6 o   58.150   1.5854   33.832   1.8439   33.832   1.8439  ?   ?    58.150   1.5854  ?   ?       ?      ? 
1 1 1   -1    4    7 o   98.230   1.8642   96.400   3.6556   93.139   4.9898  100.177   5.3706   96.444   2.5869  100.017   2.6849 -3.572197 3.728338 
1 1 1   -1    4    8 o   59.744   1.1569   35.489   1.3758   33.500   1.8405   38.008   2.0712   57.859   1.5905   61.628   1.6804 -3.768074 2.313751 
1 1 1   -1    4    9 o  148.688   4.0063  222.762   11.912  220.353   16.676  225.273   17.022  147.872   5.6386  149.503   5.6930 -1.630646 8.012691 
1 1 1   -1    4   10 o   59.142   1.6630   34.805   1.9560   36.947   2.9583   33.141   2.6073   60.746   2.4349   57.537   2.2658 3.209137 3.326048 
1 1 1   -1    4   11 o  107.275   2.8964  113.838   6.1466  105.055   8.0114  126.407   9.5834  102.333   3.9144  112.217   4.2700 -9.884430 5.792704 
1 1 1   -1    4   14 o   36.100   1.6465   11.862   1.1040   16.413   2.0856   10.091   1.3012   40.460   2.5774   31.740   2.0498 8.720087 3.293095 
1 1 1   -1    4   15 o   79.019   2.2637   62.865   3.5748   61.145   5.1058   64.518   5.0067   77.947   3.2752   80.091   3.1257 -2.143677 4.527307 
1 1 1   -1    4   16 o   57.758   2.3801   0.0000   0.0000  ?   ?    33.574   2.7494  ?   ?    57.758   2.3801      ?      ? 
1 1 1   -1    4   17 o   40.637   1.4351   0.0000   0.0000  ?   ?    16.590   1.1664  ?   ?    40.637   1.4351      ?      ? 
1 1 1   -1    4   18 o   17.281   1.9186   0.0000   0.0000  ?   ?    3.0243   0.6631  ?   ?    17.281   1.9186      ?      ? 
1 1 1   -1    4   20 o   3.9663   1.9168   0.0000   0.0000  ?   ?   -0.6967   0.4619  ?   ?    3.9663   1.9168      ?      ? 
1 1 1   -1    5    1 o  217.126   4.1119  463.065   17.577  423.328   22.586  524.091   27.990  205.570   5.4935  228.682   6.1198 -23.11264 8.223764 
1 1 1   -1    5    2 o  218.245   4.1280  476.294   17.987  460.221   24.574  494.839   26.397  214.297   5.7337  222.193   5.9401 -7.896118 8.255914 
1 1 1   -1    5    3 o  276.046   5.2336  766.197   28.893  770.351   41.070  762.127   40.655  276.783   7.4192  275.309   7.3836 1.474030 10.46717 
1 1 1   -1    5    4 o  155.162   2.9385  241.482   9.1189  241.007   12.875  241.960   12.917  155.010   4.1529  155.315   4.1584 -0.3054962 5.877023 
1 1 1   -1    5    5 o  175.105   4.0533  311.328   13.594  318.874   17.054  298.177   22.512  178.200   4.7850  172.010   6.5437 6.189957 8.106577 
1 1 1   -1    5    6 o   70.102   1.6168   49.991   2.2146   44.993   3.4224   53.592   2.9047   67.029   2.5529   73.175   1.9848 -6.145935 3.233670 
1 1 1   -1    5    7 o   44.409   0.9023   18.893   0.7756   16.663   0.9613   23.053   1.3128   40.814   1.1776   48.004   1.3673 -7.190048 1.804543 
1 1 1   -1    5    8 o   12.601   1.0526   1.5962   0.2579   1.6213   0.3297   1.5566   0.4140   12.730   1.2948   12.471   1.6598 0.2587242 2.105112 
1 1 1   -1    5    9 o   63.195   1.7175   39.384   2.1443   36.328   2.7831   43.848   3.3636   60.230   2.3104   66.161   2.5420 -5.930531 3.435071 
1 1 1   -1    5   10 o   86.105   2.3318   74.228   4.0156   74.228   4.0156  ?   ?    86.105   2.3318  ?   ?       ?      ? 
1 1 1   -1    5   11 o  143.977   3.8883  206.682   11.111  224.251   17.025  193.648   14.664  149.220   5.7048  138.734   5.2851 10.48584 7.776679 
1 1 1   -1    5   12 o  165.224   4.4687  275.614   14.758  281.220   21.314  270.451   20.454  166.818   6.3885  163.630   6.2501 3.188492 8.937337 
1 1 1   -1    5   13 o  129.772   3.5237  169.406   9.1244  176.567   13.464  163.323   12.409  132.277   5.0892  127.267   4.8750 5.010300 7.047416 
1 1 1   -1    5   14 o   19.462   2.5452   3.7611   0.9104   4.2331   1.6196   3.5431   1.1007   20.134   4.1634   18.790   2.9289 1.343966 5.090377 
1 1 1   -1    5   15 o   32.970   1.7381   9.9315   1.0546   13.489   2.0256   8.6086   1.2353   36.640   2.7642   29.300   2.1080 7.340048 3.476229 
1 1 1   -1    5   16 o   26.977   2.1985   7.4423   1.0187   7.2100   2.0414   7.5194   1.1756   26.610   3.8357   27.344   2.1496 -0.7331524 4.396973 
1 1 1   -1    5   17 o   27.843   1.8642   8.0381   0.9569   7.4637   1.6914   8.3085   1.1604   27.003   3.1319   28.684   2.0228 -1.680647 3.728313 
1 1 1   -1    5   18 o   6.7734   2.8381   0.0000   0.0000  ?   ?    0.0989   0.6471  ?   ?    6.7734   2.8381      ?      ? 
1 1 1   -1    5   19 o   17.240   1.7423   0.0000   0.0000  ?   ?    3.0325   0.6007  ?   ?    17.240   1.7423      ?      ? 
1 1 1   -1    5   20 o   7.5506   2.7524   0.0000   0.0000  ?   ?    0.5358   0.5402  ?   ?    7.5506   2.7524      ?      ? 
1 1 1   -1    6    1 o  163.105   3.0883  265.775   10.055  276.206   14.784  256.799   13.715  166.071   4.4512  160.139   4.2822 5.931778 6.176653 
1 1 1   -1    6    2 o  225.852   4.2774  510.900   19.292  528.874   28.238  495.168   26.417  229.557   6.1506  222.148   5.9459 7.409119 8.554733 
1 1 1   -1    6    3 o   42.037   0.8601   16.302   0.6822   13.860   0.8164   21.954   1.2419   37.226   1.0965   46.848   1.3255 -9.622883 1.720258 
1 1 1   -1    6    4 o   84.208   1.6139   64.773   2.5296   55.395   2.9883   88.484   4.7514   74.402   2.0082   94.014   2.5270 -19.61234 3.227746 
1 1 1   -1    6    5 o   76.527   2.0685   58.614   3.1659   58.614   3.1659  ?   ?    76.527   2.0685  ?   ?       ?      ? 
1 1 1   -1    6    6 o  102.682   3.8981  105.767   8.0052  105.767   8.0052  ?   ?   102.682   3.8981  ?   ?       ?      ? 
1 1 1   -1    6    7 o  184.057   4.9722  339.395   18.169  318.105   24.009  367.925   27.794  177.440   6.7655  190.673   7.2884 -13.23317 9.944471 
1 1 1   -1    6    8 o   75.998   1.4603   57.029   2.1966   63.232   3.4163   52.657   2.8680   79.469   2.1495   72.527   1.9772 6.942062 2.920555 
1 1 1   -1    6    9 o   89.598   1.7121   80.218   3.0622   77.548   4.1800   83.310   4.4989   87.996   2.3751   91.201   2.4665 -3.205376 3.424132 
1 1 1   -1    6   10 o  113.550   2.1631  128.354   4.8875  121.269   6.5274  137.395   7.3736  110.014   2.9666  117.086   3.1488 -7.071960 4.326164 
1 1 1   -1    6   11 o   71.618   1.6140   51.384   2.0055   51.421   2.3183   51.274   3.9980   71.689   1.6169   71.548   2.7939 0.1405869 3.228061 
1 1 1   -1    6   12 f   12.924   1.8396   2.4590   0.4177   3.0498   0.4702   0.2471   0.9098   17.460   1.3465   8.3880   3.4239 9.071502 3.679128 
1 1 1   -1    6   13 o   70.750   2.0327   48.706   2.8018   56.751   4.6323   44.064   3.5183   75.203   3.0799   66.296   2.6535 8.907600 4.065304 
1 1 1   -1    6   14 o   54.659   1.7642   30.045   1.9217   28.657   2.7980   31.284   2.6439   53.453   2.6172   55.864   2.3663 -2.411591 3.528360 
1 1 1   -1    6   15 o   37.145   1.7379   13.331   1.2139   15.364   2.1797   12.418   1.4615   39.099   2.7874   35.190   2.0766 3.908817 3.475877 
1 1 1   -1    6   16 o   36.238   1.7902   13.778   1.2449   10.570   1.8947   16.215   1.6515   32.324   2.9308   40.152   2.0565 -7.828114 3.580349 
1 1 1   -1    6   17 o   41.744   1.7198   17.562   1.3689   18.068   2.3298   17.295   1.6917   42.113   2.7661   41.375   2.0444 0.7377281 3.439615 
1 1 1   -1    6   18 o   14.317   2.8656   2.2237   0.7945   2.1104   1.5621   2.2632   0.9228   14.145   4.7118   14.489   3.2628 -0.3448181 5.731238 
1 1 1   -1    6   19 o   6.9490   2.8066   0.0000   0.0000  ?   ?    0.2614   0.6037  ?   ?    6.9490   2.8066      ?      ? 
1 1 1   -1    6   20 o   12.776   2.4406   0.0000   0.0000  ?   ?    1.7879   0.6013  ?   ?    12.776   2.4406      ?      ? 
1 1 1   -1    7    1 o  387.882   7.4163  1525.59   57.529  1515.40   80.818  1536.06   81.911  386.587   10.453  389.178   10.524 -2.590668 14.83255 
1 1 1   -1    7    2 o  166.842   3.8194  284.400   12.457  253.556   19.151  307.018   16.400  158.772   6.0310  174.912   4.6880 -16.13933 7.638781 
1 1 1   -1    7    3 o  258.549   7.0172  676.181   36.122  641.780   48.396  719.449   54.276  251.296   9.6294  265.803   10.210 -14.50769 14.03441 
1 1 1   -1    7    4 f  121.960   3.2811  144.660   7.8053  129.779   9.8155  170.254   12.873  113.728   4.3153  130.193   4.9437 -16.46415 6.562189 
1 1 1   -1    7    5 o   74.536   1.7996   51.734   2.3171   63.497   4.8706   48.293   2.6343   79.605   3.0592   69.466   1.8961 10.13883 3.599196 
1 1 1   -1    7    6 o  113.062   2.1497  128.062   4.8609  127.682   6.8525  128.448   6.8962  112.893   3.0350  113.231   3.0452 -0.3373566 4.299350 
1 1 1   -1    7    7 o  128.326   2.4379  164.838   6.2468  159.645   8.5470  170.793   9.1526  126.168   3.3872  130.485   3.5072 -4.317017 4.875780 
1 1 1   -1    7    8 o   91.675   1.7509   84.066   3.2071   82.050   4.4198   86.308   4.6608   90.518   2.4414   92.833   2.5103 -2.315094 3.501733 
1 1 1   -1    7    9 o   29.509   0.8138   8.7112   0.4782   9.8205   0.6868   7.6674   0.6663   31.333   1.0960   27.686   1.2032 3.647783 1.627561 
1 1 1   -1    7   10 o   46.451   0.9934   21.373   0.9164   19.897   1.2121   23.343   1.4002   44.597   1.3589   48.304   1.4494 -3.707531 1.986799 
1 1 1   -1    7   11 o  121.022   3.2645   0.0000   0.0000  ?   ?   146.779   7.9016  ?   ?   121.022   3.2645      ?      ? 
1 1 1   -1    7   12 o   60.967   1.4447   36.392   1.4832   35.715   1.6831   38.742   3.1377   59.746   1.4086   62.188   2.5228 -2.442074 2.889391 
1 1 1   -1    7   13 o   74.877   1.8226   53.908   2.4404   51.286   2.8374   61.362   4.7839   71.561   1.9825   78.194   3.0590 -6.633209 3.645262 
1 1 1   -1    7   14 o   74.732   2.1522   55.447   3.1823   60.310   4.9480   52.017   4.1558   77.478   3.1931   71.985   2.8866 5.493156 4.304436 
1 1 1   -1    7   15 o   71.462   2.0879   50.874   2.9689   46.323   3.9639   56.689   4.4807   67.862   2.9206   75.063   2.9846 -7.200386 4.175866 
1 1 1   -1    7   16 o   34.466   1.7384   11.136   1.1303   14.602   2.0534   9.6298   1.3538   38.009   2.7013   30.923   2.1890 7.086351 3.476858 
1 1 1   -1    7   17 o   23.694   2.5217   6.5039   1.0117   4.3972   1.7685   7.5287   1.2334   20.116   4.5080   27.271   2.2614 -7.155573 5.043433 
1 1 1   -1    7   18 o   12.836   3.1218   1.4741   0.8272   2.1812   1.8229   1.2907   0.9283   14.497   5.0782   11.176   3.6324 3.320792 6.243612 
1 1 1   -1    7   19 o   8.5942   2.5456   0.1615   0.6837   0.7560   1.2449  -0.0953   0.8182   10.184   4.0637   7.0045   3.0671 3.179485 5.091288 
1 1 1   -1    7   20 o   12.216   2.7694   0.0000   0.0000  ?   ?    1.6749   0.6612  ?   ?    12.216   2.7694      ?      ? 
1 1 1   -1    8    1 o  272.865   7.4214  758.957   40.497  765.246   57.742  752.869   56.813  273.956   10.538  271.774   10.452 2.181976 14.84286 
1 1 1   -1    8    2 o   47.458   1.3734   0.0000   0.0000  ?   ?    22.530   1.3035  ?   ?    47.458   1.3734      ?      ? 
1 1 1   -1    8    3 o  196.247   3.7242  384.082   14.530  361.812   19.317  413.099   22.049  189.777   5.0893  202.716   5.4385 -12.93890 7.448396 
1 1 1   -1    8    4 o  147.281   2.7942  216.247   8.1897  204.744   10.944  230.884   12.346  142.872   3.8301  151.689   4.0694 -8.816849 5.588376 
1 1 1   -1    8    5 o  113.641   2.6635  127.741   5.5990  134.204   10.174  124.934   6.7057  115.614   4.4002  111.669   3.0025 3.944710 5.326963 
1 1 1   -1    8    6 o  163.958   3.1113  269.401   10.187  260.991   13.946  279.020   14.915  161.232   4.3249  166.685   4.4739 -5.452637 6.222600 
1 1 1   -1    8    7 o   88.193   1.6885   77.797   2.9754   80.238   4.3258   75.605   4.0991   89.503   2.4166   86.884   2.3590 2.619102 3.377073 
1 1 1   -1    8    8 o   59.766   1.1851   34.434   1.3772   30.568   1.7205   41.327   2.2975   55.272   1.5564   64.261   1.7876 -8.988754 2.370235 
1 1 1   -1    8    9 o   66.344   1.3021   44.038   1.7274   43.675   2.4155   44.419   2.4713   66.064   1.8281   66.624   1.8547 -0.5594406 2.604220 
1 1 1   -1    8   10 f  116.209   2.2173  133.859   5.1098  124.920   6.7207  146.107   7.8665  111.669   3.0092  120.750   3.2574 -9.080544 4.434587 
1 1 1   -1    8   11 o  147.760   2.8113  216.930   8.2413  202.618   10.858  236.375   12.657  142.092   3.8209  153.428   4.1247 -11.33589 5.622530 
1 1 1   -1    8   12 o   63.806   1.2899   40.752   1.6460   40.586   2.3235   40.918   2.3321   63.676   1.8245   63.936   1.8238 -0.2596092 2.579715 
1 1 1   -1    8   13 o   20.388   1.5391   3.8627   0.5340   3.6180   0.6032   4.7499   1.1483   19.012   1.5863   21.765   2.6381 -2.753033 3.078285 
1 1 1   -1    8   14 o   25.265   1.4240   5.7081   0.5522   5.3683   0.6019   7.5132   1.3872   23.160   1.2994   27.369   2.5343 -4.208599 2.847997 
1 1 1   -1    8   15 o   47.767   1.8056   23.020   1.7068   18.956   2.3858   27.280   2.4427   43.414   2.7477   52.121   2.3433 -8.707493 3.611251 
1 1 1   -1    8   16 o   14.396   3.1852   2.0879   0.9802   2.2236   1.6895   2.0191   1.2034   14.893   4.9003   13.899   4.0705 0.9937725 6.370446 
1 1 1   -1    8   17 o   18.084   2.9466   3.5960   0.9990   3.0567   1.8136   3.8309   1.1969   16.819   5.0164   19.349   3.0929 -2.530584 5.893243 
1 1 1   -1    8   18 o   11.842   2.8956   1.4628   0.8306   0.6832   1.5713   1.7650   0.9785   10.974   4.4930   12.710   3.6538 -1.736073 5.791116 
1 1 1   -1    8   19 o   8.2632   2.6186  -0.1296   0.7809  -0.3333   1.5992  -0.0658   0.8949   9.1977   4.1394   7.3287   3.2084 1.869058 5.237243 
1 1 1   -1    8   20 o   7.7634   3.2734   0.0000   0.0000  ?   ?    0.2473   0.8698  ?   ?    7.7634   3.2734      ?      ? 
1 1 1   -1    9    1 f  115.450   2.1943  133.370   5.0624  130.248   6.9877  136.819   7.3443  114.032   3.0639  116.868   3.1421 -2.836128 4.388661 
1 1 1   -1    9    2 o  118.345   2.2572  132.637   5.1112  115.990   6.2282  166.972   8.9448  107.616   2.8937  129.075   3.4650 -21.45909 4.514371 
1 1 1   -1    9    3 o  164.988   3.8289  275.638   12.032  279.870   14.959  267.883   20.250  166.949   4.4800  163.027   6.2106 3.922424 7.657763 
1 1 1   -1    9    4 o   68.743   1.8931   47.325   2.6026   47.654   3.7009   47.004   3.6607   68.979   2.6827   68.507   2.6718 0.4714966 3.786148 
1 1 1   -1    9    5 o  184.627   4.9795  344.152   18.383  340.075   25.690  348.430   26.318  183.518   6.9993  185.736   7.0848 -2.218567 9.959088 
1 1 1   -1    9    6 o  122.360   2.3301  148.848   5.6647  139.729   7.5101  160.885   8.6280  118.060   3.1806  126.660   3.4060 -8.599983 4.660151 
1 1 1   -1    9    7 o   31.864   0.8587   9.5664   0.5263   8.1499   0.6451   12.386   0.9101   28.543   1.1301   35.186   1.2933 -6.642340 1.717471 
1 1 1   -1    9    8 o  103.672   1.9786  107.143   4.0857  101.903   5.4861  113.669   6.1221  100.847   2.7200  106.497   2.8743 -5.650429 3.957281 
1 1 1   -1    9    9 o  124.327   2.3695  154.913   5.8907  153.151   8.2314  156.762   8.4336  123.605   3.3297  125.049   3.3721 -1.444572 4.739012 
1 1 1   -1    9   10 o  121.784   2.3217  148.421   5.6478  144.176   7.7560  153.213   8.2405  119.937   3.2334  123.630   3.3327 -3.692841 4.643459 
1 1 1   -1    9   11 o   30.712   1.0171   9.4060   0.6230   9.0434   0.8442   9.8394   0.9231   30.065   1.4041   31.359   1.4719 -1.294321 2.034138 
1 1 1   -1    9   12 o   40.804   1.0519   16.633   0.8570   16.200   1.1728   17.130   1.2554   40.235   1.4574   41.373   1.5172 -1.137970 2.103817 
1 1 1   -1    9   13 o   43.870   1.0854   18.283   0.9260   15.159   1.1567   23.858   1.5453   38.918   1.4860   48.821   1.5826 -9.903431 2.170887 
1 1 1   -1    9   14 o   50.625   1.4446   22.147   1.1847   20.021   1.3056   32.058   2.8190   44.720   1.4597   56.529   2.4934 -11.80838 2.889273 
1 1 1   -1    9   15 o   38.088   1.8545   14.506   1.3631   14.934   2.2595   14.262   1.7090   38.496   2.9347   37.679   2.2679 0.8175659 3.708910 
1 1 1   -1    9   16 o   27.610   2.2369   8.1687   1.1454   6.4766   1.9040   9.1285   1.4339   25.149   3.7854   30.071   2.3843 -4.921402 4.473703 
1 1 1   -1    9   17 o   27.316   2.1093   7.8189   1.1048   6.9841   1.7827   8.3394   1.4076   25.998   3.4285   28.634   2.4580 -2.635851 4.218529 
1 1 1   -1    9   18 o   12.073   3.1680   1.3838   0.9512   1.2378   1.8248   1.4383   1.1146   12.407   4.9297   11.738   3.9802 0.6691580 6.335942 
1 1 1   -1    9   19 o   12.248   3.0388   1.7039   0.8679   1.3993   1.7372   1.8053   1.0020   12.015   4.7986   12.481   3.7298 -0.4657974 6.077683 
1 1 1   -1    9   20 o   8.0767   2.5090  -0.0076   0.7886  -1.3055   1.5064   0.4824   0.9255   7.6600   3.6363   8.4935   3.4579 -0.8335381 5.017992 
1 1 1   -1   10    1 o  149.137   2.8297  223.100   8.4387  225.731   12.073  220.588   11.800  149.994   4.0245  148.281   3.9789 1.712891 5.659353 
1 1 1   -1   10    2 o  227.063   4.3206  516.580   19.529  489.661   26.135  550.607   29.384  220.458   5.9275  233.667   6.2876 -13.20874 8.641168 
1 1 1   -1   10    3 o  135.845   2.5853  179.263   6.8500  160.782   8.6132  211.067   11.299  126.643   3.4006  145.046   3.8950 -18.40283 5.170599 
1 1 1   -1   10    4 o  136.636   2.5944  186.734   7.0761  180.233   9.6522  194.287   10.404  134.078   3.5994  139.194   3.7373 -5.115189 5.188798 
1 1 1   -1   10    5 o   24.638   0.9080   6.1120   0.4445   6.7360   0.6181   5.4439   0.6396   25.950   1.1910   23.327   1.3709 2.622480 1.815990 
1 1 1   -1   10    6 o   20.435   1.1465   4.4636   0.4378   5.6258   0.5818   2.9466   0.6647   23.714   1.2268   17.157   1.9372 6.557104 2.293016 
1 1 1   -1   10    7 o  123.148   2.9220  146.191   6.4399  139.211   7.4930  165.922   12.597  117.848   3.1791  128.449   4.9036 -10.60064 5.843992 
1 1 1   -1   10    8 o   88.358   2.4128   77.524   4.2324   84.261   6.4766   72.502   5.5916   91.669   3.5326   85.048   3.2873 6.621010 4.825536 
1 1 1   -1   10    9 o  147.419   3.9795  218.685   11.729  215.123   16.323  222.488   16.865  146.186   5.5829  148.652   5.6725 -2.465408 7.959051 
1 1 1   -1   10   10 o   71.719   2.8692   51.522   4.1156   51.522   4.1156  ?   ?    71.719   2.8692  ?   ?       ?      ? 
1 1 1   -1   10   12 o   37.703   1.0935   14.267   0.8218   14.825   1.1312   13.643   1.1958   38.488   1.4696   36.919   1.6195 1.569256 2.186902 
1 1 1   -1   10   13 o   81.583   2.2891   0.0000   0.0000  ?   ?    66.700   3.7350  ?   ?    81.583   2.2891      ?      ? 
1 1 1   -1   10   14 o   38.540   1.4492   12.400   0.9209   10.806   1.0173   19.634   2.1673   32.849   1.5485   44.230   2.4500 -11.38135 2.898365 
1 1 1   -1   10   15 o   35.620   1.2666   12.980   0.7554   13.193   0.8627   12.279   1.5636   36.295   1.1885   34.946   2.2372 1.348896 2.533280 
1 1 1   -1   10   18 o   14.781   2.9654   2.2987   0.8850   3.1594   1.5200   1.8573   1.0886   16.591   4.4769   12.970   3.8901 3.620262 5.930886 
1 1 1   -1   10   19 o   7.3763   2.4289  -0.7431   0.8470  -1.5212   1.4797  -0.3639   1.0329   7.4606   3.5634   7.2919   3.3017 0.1687078 4.857891 
1 1 1   -1   10   20 o   6.0363   2.1228  -2.1593   0.8385  -2.5529   1.5992  -2.0101   0.9846   6.8884   3.3837   5.1843   2.5643 1.704157 4.245580 
1 1 1   -1   11    1 o  104.564   1.9955  109.376   4.1688  106.545   5.7393  112.538   6.0653  103.136   2.7824  105.992   2.8612 -2.856255 3.991003 
1 1 1   -1   11    2 o   42.816   0.9647   14.772   0.7198   11.605   0.8104   26.607   1.5666   34.062   1.1896   51.570   1.5189 -17.50805 1.929302 
1 1 1   -1   11    3 o  117.114   2.2286  137.400   5.2191  136.022   7.3024  138.840   7.4619  116.515   3.1337  117.713   3.1695 -1.198021 4.457120 
1 1 1   -1   11    4 o   95.487   1.8280   91.161   3.4866   94.213   5.0868   88.455   4.7883   96.991   2.6223   93.984   2.5474 3.006622 3.655927 
1 1 1   -1   11    5 o   64.021   1.2747   39.800   1.5988   47.116   2.5999   35.351   2.0274   68.609   1.8948   59.434   1.7056 9.174850 2.549377 
1 1 1   -1   11    6 o   66.791   1.3189   44.510   1.7572   42.847   2.3839   46.488   2.6003   65.431   1.8217   68.151   1.9077 -2.720581 2.637809 
1 1 1   -1   11    7 o   63.557   1.2752   40.432   1.6208   41.009   2.2912   39.855   2.2931   64.011   1.7897   63.103   1.8169 0.9079628 2.550339 
1 1 1   -1   11    8 o   31.605   1.0378   10.157   0.6433   12.198   0.8983   8.0085   0.9218   34.920   1.2862   28.291   1.6291 6.628309 2.075683 
1 1 1   -1   11    9 o   72.304   1.4406   52.305   2.0826   51.656   2.9046   52.993   2.9878   71.843   2.0215   72.766   2.0530 -0.9233551 2.881182 
1 1 1   -1   11   10 o   86.611   1.6901   74.990   2.9237   72.842   4.0112   77.424   4.2703   85.291   2.3515   87.930   2.4283 -2.638229 3.380236 
1 1 1   -1   11   12 o   23.583   1.6833   6.0125   0.6367   6.3552   0.7240   4.8427   1.3377   25.199   1.4365   21.967   3.0448 3.232376 3.366682 
1 1 1   -1   11   14 o   45.105   2.4258   0.0000   0.0000  ?   ?    20.423   2.1884  ?   ?    45.105   2.4258      ?      ? 
1 1 1   -1   11   15 o   91.316   3.6310   0.0000   0.0000  ?   ?    84.849   6.6313  ?   ?    91.316   3.6310      ?      ? 
1 1 1   -1   11   16 o   14.996   2.3060   2.8493   0.5204   3.1023   0.5665   1.4816   1.3173   17.558   1.6131   12.435   4.3206 5.123225 4.611925 
1 1 1   -1   11   17 o   13.038   3.1803   0.9689   0.9881   3.3358   1.9065   0.0995   1.1555   17.273   5.1414   8.8022   3.7447 8.470922 6.360600 
1 1 1   -1   11   18 o   21.792   2.5871   5.4365   1.0200   4.4343   1.7001   6.0001   1.2749   19.598   4.4395   23.986   2.6576 -4.388090 5.174200 
1 1 1   -1   11   19 f   10.025   2.9203   0.7326   0.9078   0.5100   1.6131   0.8358   1.0982   10.259   4.3964   9.7917   3.8452 0.4674816 5.840693 
1 1 1   -1   11   20 o   9.5790   2.7780   0.6038   0.8259   1.5587   1.4126   0.1078   1.0181   11.376   4.3829   7.7821   3.4144 3.593704 5.555907 
1 1 1   -1   12    1 o   99.879   1.9108   99.879   3.8163   98.769   5.3318  101.045   5.4646   99.311   2.6844  100.447   2.7202 -1.135704 3.821694 
1 1 1   -1   12    2 o   63.837   1.2693   40.673   1.6179   42.588   2.3729   39.010   2.2117   65.237   1.8186   62.437   1.7711 2.799984 2.538550 
1 1 1   -1   12    3 o  135.784   2.5828  183.936   6.9844  174.749   9.3723  195.410   10.474  132.003   3.5500  139.566   3.7524 -7.562332 5.165614 
1 1 1   -1   12    4 o  123.187   2.3495  150.636   5.7419  140.709   7.5643  164.132   8.8199  118.461   3.1928  127.912   3.4477 -9.451851 4.698942 
1 1 1   -1   12    5 o  178.697   3.4000  320.142   12.117  306.935   16.415  335.957   17.963  174.686   4.6985  182.708   4.9156 -8.021957 6.799922 
1 1 1   -1   12    6 o  167.003   3.1760  279.410   10.581  268.301   14.354  292.627   15.657  163.399   4.3924  170.608   4.5885 -7.208832 6.352025 
1 1 1   -1   12    7 o  160.718   3.0567  256.583   9.7427  239.462   12.817  280.012   14.994  154.461   4.1490  166.975   4.4898 -12.51428 6.113333 
1 1 1   -1   12    8 o  216.995   4.1298  474.364   17.923  473.154   25.280  475.587   25.414  216.719   5.8325  217.271   5.8484 -0.5520630 8.259654 
1 1 1   -1   12    9 o  152.107   2.8965  232.154   8.8103  230.004   12.344  234.386   12.578  151.391   4.0770  152.822   4.1153 -1.430206 5.792906 
1 1 1   -1   12   10 o   11.623   2.4928   1.3532   0.6260   1.4404   0.9478   1.2857   0.8338   11.960   3.6385   11.287   3.4084 0.6731443 4.985526 
1 1 1   -1   12   11 o   40.131   1.6164   15.672   1.2390   14.677   1.5184   17.657   2.1435   38.286   1.9830   41.976   2.5533 -3.689659 3.232877 
1 1 1   -1   12   12 o   49.599   1.1832   24.583   1.1702   24.087   1.5871   25.173   1.7321   49.054   1.6177   50.144   1.7272 -1.089699 2.366446 
1 1 1   -1   12   13 o   78.653   2.2201   62.007   3.4924   62.007   3.4924  ?   ?    78.653   2.2201  ?   ?       ?      ? 
1 1 1   -1   12   14 f   63.820   1.9691   40.894   2.5110   38.680   3.4719   43.322   3.6359   62.011   2.7995   65.630   2.7700 -3.619270 3.938278 
1 1 1   -1   12   15 o   39.112   2.5440   15.447   1.9900   15.447   1.9900  ?   ?    39.112   2.5440  ?   ?       ?      ? 
1 1 1   -1   12   16 o   8.3722   2.1562   0.5372   0.5418   1.0529   0.5888  -2.3084   1.3832   10.025   2.8194   6.7195   3.2630 3.305367 4.312324 
1 1 1   -1   12   17 f   20.956   1.5049   3.7323   0.4874   3.3711   0.5296   5.7339   1.2467   18.286   1.4481   23.626   2.6384 -5.340521 3.009706 
1 1 1   -1   12   18 o   14.079   2.8528   2.4935   1.0140  -0.2934   1.9086   3.5895   1.1969   10.151   4.5470   18.006   3.4466 -7.854805 5.705577 
1 1 1   -1   12   19 o   8.4706   2.6046   0.0524   0.8619  -0.9274   1.4008   0.6492   1.0933   7.6874   3.6040   9.2539   3.7613 -1.566506 5.209260 
1 1 1   -1   13    1 o   43.524   1.0152   18.863   0.8816   20.532   1.2987   17.438   1.2006   45.301   1.4334   41.748   1.4379 3.552807 2.030312 
1 1 1   -1   13    2 o  118.771   2.2665  140.256   5.3487  131.784   7.0924  151.429   8.1447  114.657   3.0929  122.884   3.3140 -8.227173 4.533013 
1 1 1   -1   13    3 o  121.248   2.3125  147.008   5.5946  141.439   7.6054  153.576   8.2587  118.760   3.2020  123.735   3.3372 -4.975258 4.624940 
1 1 1   -1   13    4 o  231.074   5.4494  538.289   23.474  531.371   28.378  553.280   41.774  229.369   6.1862  232.779   8.9730 -3.410263 10.89878 
1 1 1   -1   13    5 o   94.969   1.8272   90.293   3.4691   88.907   4.8246   91.777   4.9917   94.216   2.5604   95.722   2.6074 -1.506004 3.654342 
1 1 1   -1   13    6 o  132.471   2.5241  175.826   6.6815  171.698   9.2209  180.391   9.6952  130.841   3.5237  134.102   3.6149 -3.260971 5.048142 
1 1 1   -1   13    7 o   45.759   1.3543   19.095   1.0654   17.531   1.2053   24.687   2.2787   41.861   1.4396   49.658   2.2944 -7.797153 2.708686 
1 1 1   -1   13    8 o   55.938   1.7288   31.373   1.9308   32.306   2.6791   30.365   2.7850   56.806   2.3581   55.070   2.5286 1.736816 3.457529 
1 1 1   -1   13    9 o   77.990   3.1622   0.0000   0.0000  ?   ?    60.960   4.9325  ?   ?    77.990   3.1622      ?      ? 
1 1 1   -1   13   10 o   37.571   1.1733   14.034   0.8723   13.527   1.1437   14.739   1.3486   36.767   1.5553   38.375   1.7572 -1.607578 2.346632 
1 1 1   -1   13   11 o   38.992   1.2224   15.381   0.9429   17.418   1.3069   13.170   1.3616   41.717   1.5664   36.267   1.8771 5.449677 2.444875 
1 1 1   -1   13   12 o   65.731   1.3884   43.265   1.8251   44.134   2.5987   42.419   2.5638   66.382   1.9574   65.079   1.9697 1.303093 2.776884 
1 1 1   -1   13   13 o   41.624   1.2174   17.470   1.0059   18.612   1.3717   16.142   1.4796   43.110   1.5910   40.138   1.8431 2.972221 2.434835 
1 1 1   -1   13   14 f   27.818   1.4133   7.5709   0.7742   6.6965   0.9940   8.9191   1.2343   25.832   1.9240   29.804   2.0707 -3.971987 2.826586 
1 1 1   -1   13   15 o   37.730   1.5375   14.292   1.1602   14.292   1.1602  ?   ?    37.730   1.5375  ?   ?       ?      ? 
1 1 1   -1   13   16 o   33.192   2.0008   10.794   1.2949   13.396   2.1438   9.2987   1.6249   36.179   2.9628   30.204   2.6898 5.975378 4.001650 
1 1 1   -1   13   17 o   24.088   1.4666   4.7051   0.5667   4.0211   0.6193   8.2280   1.4055   19.931   1.5535   28.245   2.4880 -8.313805 2.933188 
1 1 1   -1   13   18 o   11.996   3.0407   1.3703   1.0892  -0.7866   1.8378   2.5380   1.3523   9.3107   4.2804   14.680   4.3199 -5.369660 6.081449 
1 1 1   -1   13   19 o   11.689   2.7434   1.4708   0.9355  -0.7179   1.5540   2.7147   1.1715   8.3716   3.8825   15.007   3.8769 -6.635243 5.486710 
1 1 1   -1   14    1 o   94.152   1.8181   88.244   3.4067   83.455   4.5535   94.333   5.1343   91.274   2.4944   97.030   2.6457 -5.755943 3.636195 
1 1 1   -1   14    2 o   91.447   1.7693   83.138   3.2169   78.349   4.2788   89.366   4.8789   88.445   2.4189   94.448   2.5829 -6.003250 3.538658 
1 1 1   -1   14    3 o  182.671   3.4752  335.397   12.690  329.184   17.609  342.109   18.304  180.922   4.8664  184.419   4.9625 -3.496826 6.950433 
1 1 1   -1   14    4 o   96.408   2.2892   92.914   4.1361   92.405   5.0298   93.977   7.2688   96.045   2.6185   96.771   3.7556 -0.7259216 4.578333 
1 1 1   -1   14    5 o  136.435   3.6864  186.345   10.015  176.969   13.427  198.104   15.036  132.613   5.0623  140.256   5.3601 -7.642410 7.372775 
1 1 1   -1   14    6 o   72.813   2.0491   52.940   2.9750   51.058   4.0258   55.204   4.4157   71.395   2.8194   74.230   2.9743 -2.835457 4.098261 
1 1 1   -1   14    7 o   39.906   1.4258   14.910   1.0101   13.833   1.1641   18.192   2.0321   37.184   1.5653   42.628   2.3835 -5.443768 2.851585 
1 1 1   -1   14    8 o  140.850   2.6872  198.910   7.5678  196.320   10.552  201.652   10.859  139.910   3.7711  141.791   3.8293 -1.880829 5.374468 
1 1 1   -1   14    9 o  152.599   2.9103  233.878   8.8818  232.605   12.486  235.183   12.637  152.181   4.1024  153.018   4.1292 -0.8366241 5.820651 
1 1 1   -1   14   10 o   54.649   1.2460   29.653   1.3518   28.051   1.7870   31.795   2.0667   52.940   1.6878   56.357   1.8335 -3.417461 2.492085 
1 1 1   -1   14   11 o   69.939   1.4602   48.741   2.0332   46.497   2.7248   51.562   3.0540   68.135   1.9995   71.742   2.1285 -3.607605 2.920361 
1 1 1   -1   14   12 o   74.869   1.5459   54.770   2.2710   49.423   2.8923   63.365   3.6672   70.233   2.0590   79.505   2.3063 -9.272057 3.091706 
1 1 1   -1   14   13 o   44.871   1.2486   19.686   1.0982   17.894   1.3964   22.592   1.7782   42.264   1.6520   47.478   1.8726 -5.213989 2.497142 
1 1 1   -1   14   14 o   33.625   1.3258   11.095   0.8772   9.9945   1.1246   12.805   1.4017   31.551   1.7821   35.698   1.9633 -4.146524 2.651508 
1 1 1   -1   14   15 o   34.457   1.2024   11.973   0.8180   12.100   1.0776   11.799   1.2566   34.693   1.5531   34.222   1.8360 0.4710350 2.404800 
1 1 1   -1   14   16 o   16.532   2.0104   2.9888   0.6061   3.3100   0.7592   2.4245   1.0064   18.062   2.1016   15.002   3.4278 3.060790 4.020774 
1 1 1   -1   14   17 o   10.744   3.0279   0.7903   1.0078  -0.1658   1.6911   1.3170   1.2551   9.8819   4.3640   11.606   4.1987 -1.723904 6.055894 
1 1 1   -1   14   18 o   12.934   2.5466   1.5414   0.4971   1.4031   0.5299   2.5547   1.4346   11.359   2.4061   14.509   4.4890 -3.149981 5.093154 
1 1 1   -1   14   19 o   8.2402   2.6626  -0.4641   0.9808  -1.5816   1.6998   0.0937   1.2009   7.9668   3.8085   8.5136   3.7220 -0.5467448 5.325226 
1 1 1   -1   15    1 f   75.348   2.1190   55.808   3.1480   50.872   4.0599   63.250   4.9851   71.257   2.8487   79.438   3.1377 -8.181190 4.237994 
1 1 1   -1   15    2 o  116.089   3.1515  135.207   7.3079  131.327   10.035  139.589   10.663  114.327   4.3888  117.851   4.5241 -3.523987 6.303096 
1 1 1   -1   15    3 o   96.721   2.3187   90.143   4.0203   85.862   4.6827  102.146   7.8412   92.581   2.5290  100.860   3.8872 -8.278755 4.637434 
1 1 1   -1   15    4 f  242.838   5.6225  608.257   26.636  545.853   41.248  652.891   34.885  231.531   8.9077  254.144   6.8632 -22.61278 11.24506 
1 1 1   -1   15    5 o  141.726   2.7018  201.311   7.6531  197.125   10.592  205.883   11.070  140.191   3.7779  143.261   3.8634 -3.070709 5.403553 
1 1 1   -1   15    6 o   89.671   1.7536   80.054   3.1307   75.978   4.1945   85.180   4.7042   87.112   2.4075   92.230   2.5503 -5.117455 3.507120 
1 1 1   -1   15    7 o  248.911   5.9034  616.013   26.901  597.423   31.920  661.584   49.975  243.280   6.5603  254.543   9.8165 -11.26364 11.80684 
1 1 1   -1   15    8 o  174.563   3.3283  304.638   11.567  289.000   15.492  324.336   17.388  169.558   4.5684  179.568   4.8416 -10.00981 6.656617 
1 1 1   -1   15    9 o   84.300   1.6816   70.353   2.8098   65.417   3.6880   77.182   4.3381   80.822   2.2816   87.778   2.4710 -6.956406 3.363267 
1 1 1   -1   15   10 f   53.036   1.2851   27.665   1.3463   25.185   1.7457   31.305   2.1150   50.157   1.7403   55.915   1.8913 -5.757729 2.570103 
1 1 1   -1   15   11 o   59.601   1.3496   34.933   1.5870   31.941   2.0506   39.401   2.5058   56.480   1.8153   62.722   1.9975 -6.241676 2.699176 
1 1 1   -1   15   12 o   44.461   1.2811   19.424   1.1235   17.674   1.4506   22.048   1.7762   42.009   1.7265   46.913   1.8931 -4.903511 2.562169 
1 1 1   -1   15   13 o   93.123   1.8595   87.147   3.4606   86.197   4.7888   88.186   5.0064   92.600   2.5858   93.646   2.6731 -1.045723 3.719054 
1 1 1   -1   15   14 o   40.646   1.2785   16.447   1.0224   15.784   1.3200   17.441   1.6166   39.647   1.6647   41.644   1.9409 -1.997822 2.557014 
1 1 1   -1   15   15 o   17.204   2.0354   2.7995   0.6565   2.1710   0.7991   4.1051   1.1518   14.346   2.8864   20.061   2.8706 -5.715066 4.070827 
1 1 1   -1   15   16 o   15.565   2.1884   2.6582   0.6407   2.9490   0.8103   2.1728   1.0467   16.997   2.3837   14.133   3.6708 2.863937 4.376873 
1 1 1   -1   15   17 o   9.8608   2.2551   0.8916   0.5787   1.6940   0.8073   0.0436   0.8299   12.379   3.2278   7.3421   3.1501 5.037334 4.510206 
1 1 1   -1   15   18 o   21.969   2.7098   5.4127   1.1364   6.2259   1.8539   4.9232   1.4383   22.889   4.2071   21.049   3.4165 1.839872 5.419609 
1 1 1   -1   15   19 o   10.388   3.0125   0.8993   0.9468   1.5444   1.6546   0.5852   1.1545   11.665   4.6733   9.1116   3.8027 2.553847 6.025001 
1 1 1   -1   16    1 o   52.899   1.4807   26.901   1.3961   25.660   1.6207   30.471   2.7488   50.640   1.6002   55.158   2.4917 -4.517860 2.961313 
1 1 1   -1   16    2 o  258.241   7.0566  677.115   36.237  638.685   48.242  726.876   54.895  250.083   9.6452  266.400   10.303 -16.31757 14.11320 
1 1 1   -1   16    3 o  114.469   3.1171  129.818   7.0614  120.280   9.2182  143.364   10.985  109.468   4.2105  119.470   4.5975 -10.00130 6.234145 
1 1 1   -1   16    4 o  113.627   2.6887  129.028   5.7351  130.924   10.054  128.113   6.9827  114.183   4.4025  113.071   3.0877 1.112274 5.377348 
1 1 1   -1   16    5 o   73.394   1.4995   53.749   2.1955   51.711   2.9793   56.171   3.2478   71.878   2.0724   74.910   2.1678 -3.032555 2.999050 
1 1 1   -1   16    6 o  130.057   2.4912  169.580   6.4794  168.274   9.0838  170.934   9.2448  129.549   3.5059  130.565   3.5403 -1.016632 4.982482 
1 1 1   -1   16    7 o  171.543   4.0728  286.354   12.590  274.072   14.730  319.652   24.254  165.195   4.4585  177.892   6.8171 -12.69717 8.145565 
1 1 1   -1   16    8 o   74.743   1.5336   55.342   2.2723   51.773   2.9856   60.254   3.5030   71.913   2.0758   77.572   2.2579 -5.658760 3.067117 
1 1 1   -1   16    9 o  104.405   2.0336  109.294   4.2460  109.100   5.9669  109.493   6.0433  104.312   2.8601  104.497   2.8916 -0.1846466 4.067145 
1 1 1   -1   16   10 o   99.474   1.9558   98.193   3.8582   91.653   5.0749  107.150   5.9391   95.603   2.6541  103.345   2.8734 -7.742157 3.911648 
1 1 1   -1   16   11 o   61.499   1.3987   36.563   1.6812   32.043   2.1199   44.225   2.7598   56.561   1.8740   66.437   2.0770 -9.875439 2.797458 
1 1 1   -1   16   12 o  139.249   2.6914  192.501   7.3995  177.242   9.5865  214.991   11.638  132.593   3.6150  145.904   3.9884 -13.31090 5.382856 
1 1 1   -1   16   13 o   12.824   3.0085   1.6503   0.8844   1.9655   1.0392   0.8222   1.6843   13.691   3.7051   11.958   4.7408 1.733118 6.016900 
1 1 1   -1   16   14 o   33.611   1.3911   11.333   0.9116   11.196   1.1627   11.552   1.4686   33.372   1.7420   33.849   2.1693 -0.4770660 2.782157 
1 1 1   -1   16   15 o   7.9138   2.4313  -0.1834   0.6897  -0.4083   0.8591   0.2245   1.1570   6.7186   3.0283   9.1090   3.8045 -2.390350 4.862560 
1 1 1   -1   16   16 f   5.5406   1.8804  -1.4961   0.6464  -0.5504   0.8162  -3.0871   1.0586   6.2193   2.8564   4.8619   2.4464 1.357395 3.760877 
1 1 1   -1   16   17 o   10.426   2.8286   0.9089   0.7908   0.8154   0.9673   1.0973   1.3730   9.6708   3.6546   11.181   4.3183 -1.509933 5.657210 
1 1 1   -1   16   18 o   8.2642   2.3050   0.5493   0.5615   0.4997   0.8213   0.5928   0.7694   8.2077   3.2907   8.3207   3.2287 -0.1129923 4.610101 
1 1 1   -1   17    1 o  228.567   4.3595  526.583   19.926  521.777   27.926  531.570   28.442  227.513   6.1371  229.621   6.1933 -2.108292 8.719005 
1 1 1   -1   17    2 o  171.199   3.2646  293.661   11.154  282.815   15.194  306.340   16.428  167.795   4.5276  174.603   4.7043 -6.808319 6.529116 
1 1 1   -1   17    3 o  147.179   2.8167  213.386   8.1733  195.269   10.542  240.680   12.940  139.518   3.7782  154.839   4.1786 -15.32109 5.633384 
1 1 1   -1   17    4 o  254.872   4.8629  655.119   24.774  641.661   34.332  669.739   35.784  252.167   6.8073  257.578   6.9463 -5.410370 9.725745 
1 1 1   -1   17    5 o   43.109   1.5386   18.993   1.2231   19.658   1.4825   17.576   2.1642   44.324   1.6724   41.893   2.5830 2.430202 3.077152 
1 1 1   -1   17    6 o  144.424   3.9206  209.184   11.293  200.425   15.299  219.672   16.741  141.135   5.4199  147.714   5.6666 -6.579056 7.841292 
1 1 1   -1   17    7 o   67.463   2.0801   43.701   2.7232   38.278   3.3884   53.595   4.5766   61.809   2.7410   73.116   3.1297 -11.30711 4.160298 
1 1 1   -1   17    8 o   48.730   2.4680   23.790   2.4053   23.790   2.4053  ?   ?    48.730   2.4680  ?   ?       ?      ? 
1 1 1   -1   17    9 o   50.624   1.6734   24.903   1.6187   28.277   2.8020   23.213   1.9830   53.107   2.6381   48.142   2.0596 4.964912 3.346828 
1 1 1   -1   17   10 o   70.918   1.5433   50.203   2.1804   48.414   2.9355   52.404   3.2567   69.519   2.1113   72.318   2.2516 -2.798584 3.086652 
1 1 1   -1   17   11 o   30.060   1.6995   8.9068   1.0031   8.3015   1.2836   9.8566   1.6078   28.776   2.2304   31.343   2.5649 -2.566986 3.398984 
1 1 1   -1   17   12 o   12.875   2.7250   1.5750   0.9354   2.9263   1.1779  -0.7328   1.5393   16.702   3.6277   9.0477   4.0671 7.654829 5.449940 
1 1 1   -1   17   13 o   21.358   2.1617   4.3778   0.8976   3.5788   1.1217   5.8007   1.4969   18.798   2.9834   23.918   3.1292 -5.119205 4.323473 
1 1 1   -1   17   14 o   29.267   1.4530   8.7109   0.8390   9.0509   1.1126   8.2629   1.2774   29.960   1.8568   28.573   2.2353 1.386942 2.905916 
1 1 1   -1   17   15 f   9.6358   2.7336   0.4513   0.8558   1.1158   0.9797  -1.6883   1.7579   10.759   3.7272   8.5125   3.9998 2.246559 5.467267 
1 1 1   -1   17   16 o   14.013   2.3404   2.2708   0.6894   3.0769   0.9000   1.1264   1.0724   17.224   2.6126   10.803   3.8837 6.420794 4.680708 
1 1 1   -1   17   17 o   6.6894   2.1908  -0.6591   0.6878  -0.8374   0.9024  -0.4117   1.0626   6.0676   2.8553   7.3113   3.3236 -1.243655 4.381680 
1 1 1   -1   17   18 o   21.581   1.5106   4.8864   0.6491   4.9433   0.8814   4.8189   0.9596   21.769   2.0244   21.394   2.2426 0.3758869 3.021208 
1 1 1   -1   18    1 o  154.858   2.9559  240.596   9.1535  238.280   12.813  243.010   13.082  154.100   4.1572  155.617   4.2031 -1.516296 5.911745 
1 1 1   -1   18    2 o  142.460   2.7245  203.238   7.7537  197.687   10.662  209.470   11.296  140.404   3.7969  144.516   3.9083 -4.111908 5.448950 
1 1 1   -1   18    3 o  102.775   2.0048  104.911   4.0943   98.429   5.4304  113.449   6.2325   99.133   2.7390  106.416   2.9283 -7.282990 4.009621 
1 1 1   -1   18    4 o  103.588   2.0225  107.198   4.1812  103.357   5.6924  111.699   6.1616  101.581   2.8019  105.594   2.9176 -4.012474 4.045097 
1 1 1   -1   18    5 o  161.434   3.0819  261.254   9.9362  253.372   13.619  270.224   14.529  158.847   4.2869  164.021   4.4290 -5.174545 6.163850 
1 1 1   -1   18    6 o  177.265   3.3872  314.485   11.961  299.083   16.077  333.577   17.901  172.456   4.6613  182.073   4.9158 -9.616440 6.774431 
1 1 1   -1   18    7 o  141.003   3.3121  201.051   8.8846  196.928   15.020  203.270   11.019  139.744   5.3742  142.262   3.8728 -2.517960 6.624213 
1 1 1   -1   18    8 f  142.809   2.7473  202.672   7.7749  188.622   10.199  222.167   12.013  137.000   3.7222  148.618   4.0417 -11.61800 5.494535 
1 1 1   -1   18    9 o   55.613   1.4385   31.068   1.5952   32.707   2.2127   29.294   2.3017   57.149   1.9359   54.077   2.1282 3.072239 2.876959 
1 1 1   -1   18   10 o   33.274   1.6439   11.086   1.0865   10.990   1.4510   11.210   1.6392   33.114   2.1909   33.434   2.4514 -0.3205833 3.287806 
1 1 1   -1   18   11 o   96.815   3.8898   0.0000   0.0000  ?   ?    94.627   7.5318  ?   ?    96.815   3.8898      ?      ? 
1 1 1   -1   18   13 o   24.247   5.2638   0.0000   0.0000  ?   ?    6.3652   2.4811  ?   ?    24.247   5.2638      ?      ? 
1 1 1   -1   18   14 o   24.675   1.8678   5.9924   0.9029   5.2607   1.1448   7.1973   1.4689   22.764   2.5144   26.586   2.7626 -3.821304 3.735523 
1 1 1   -1   18   15 o   20.403   2.0121   4.0479   0.7972   3.1576   0.9996   5.6036   1.3214   17.495   2.8568   23.312   2.8341 -5.816544 4.024163 
1 1 1   -1   18   16 o   10.268   2.9775   0.6126   0.9318   0.9472   1.6057   0.4426   1.1443   11.298   4.5715   9.2387   3.8162 2.059549 5.955034 
1 1 1   -1   18   17 f   18.123   2.1589   3.6296   0.7542   3.7208   1.0005   3.5095   1.1480   18.663   2.6804   17.584   3.3850 1.078981 4.317751 
1 1 1   -1   18   18 o   9.8824   2.3980   0.7634   0.6386  -0.0745   0.8262   2.0076   1.0067   6.8810   3.0430   12.884   3.7070 -6.002758 4.795990 
1 1 1   -1   19    1 o   39.754   1.3984   15.721   1.1084   14.535   1.4985   17.153   1.6469   38.109   1.9660   41.399   1.9891 -3.290195 2.796727 
1 1 1   -1   19    2 o   59.865   1.3860   35.859   1.6582   35.682   2.2992   36.051   2.3938   59.712   1.9253   60.019   1.9942 -0.3067818 2.771942 
1 1 1   -1   19    3 o  158.412   3.0295  251.664   9.5908  258.171   13.897  245.746   13.253  160.358   4.3331  156.465   4.2351 3.892654 6.059015 
1 1 1   -1   19    4 o  135.321   2.6053  183.388   7.0399  177.439   9.6330  190.208   10.314  132.979   3.6220  137.664   3.7460 -4.685196 5.210687 
1 1 1   -1   19    5 o   57.965   1.3879   33.569   1.6073   35.782   2.3278   31.552   2.2220   59.788   1.9467   56.143   1.9789 3.645878 2.775892 
1 1 1   -1   19    6 o  148.164   2.8438  219.312   8.3892  208.116   11.242  233.385   12.603  143.941   3.9050  152.388   4.1351 -8.447006 5.687555 
1 1 1   -1   19    7 o   76.796   1.9854   57.894   2.8586   62.693   5.0996   55.695   3.4519   79.033   3.2262   74.559   2.3149 4.474724 3.970808 
1 1 1   -1   19    8 o  136.421   2.6321  185.292   7.1248  173.527   9.3949  201.219   10.931  131.402   3.5749  141.440   3.8641 -10.03769 5.264112 
1 1 1   -1   19    9 o   9.4809   2.7137  -0.4460   0.9955   1.2817   1.2642  -3.2664   1.6152   12.030   4.2276   6.9314   3.4035 5.098875 5.427318 
1 1 1   -1   19   10 o   28.744   2.9333   9.0478   1.4990   10.320   1.8746   6.7922   2.4963   32.046   2.9248   25.442   5.0856 6.604225 5.866641 
1 1 1   -1   19   11 o   33.578   1.5496   11.448   1.0128   11.937   1.3072   10.714   1.6019   34.500   1.8945   32.655   2.4528 1.845520 3.099228 
1 1 1   -1   19   12 o   17.573   2.6993   3.5628   0.9154   4.4358   1.1442   2.0101   1.5259   20.949   2.7309   14.197   4.6569 6.752024 5.398602 
1 1 1   -1   19   13 o   49.956   1.4081   24.636   1.3722   22.849   1.7320   27.649   2.2488   47.615   1.8187   52.297   2.1500 -4.682587 2.816125 
1 1 1   -1   19   14 o   12.004   3.0864   0.8974   0.9189   0.2874   1.0900   2.3966   1.7087   8.9751   3.7170   15.034   4.9281 -6.058455 6.172715 
1 1 1   -1   19   15 o   12.427   3.3029   1.3857   1.1376   0.8039   1.5819   2.0089   1.6372   11.140   4.5257   13.713   4.8118 -2.572539 6.605721 
1 1 1   -1   19   16 o   6.4015   2.1778  -1.3914   0.7838  -1.4208   0.9990  -1.3444   1.2642   5.8462   2.8242   6.9568   3.3158 -1.110659 4.355547 
1 1 1   -1   19   17 o   15.995   2.3938   2.9854   0.7522   3.4074   1.0180   2.4781   1.1162   17.652   2.8835   14.338   3.8218 3.314583 4.787551 
1 1 1   -1   20    1 o  106.740   2.1073  114.142   4.4974  116.487   6.4581  111.934   6.2668  107.802   2.9953  105.677   2.9651 2.125160 4.214693 
1 1 1   -1   20    2 o   50.062   1.4089   25.100   1.4071   25.261   1.9262   24.915   2.0604   50.236   1.9171   49.887   2.0651 0.3492317 2.817793 
1 1 1   -1   20    3 o   65.003   1.8396   40.079   2.1307   37.624   2.4659   47.313   4.2331   61.306   2.0111   68.700   3.0809 -7.394207 3.679187 
1 1 1   -1   20    4 o  192.224   3.6758  369.407   14.046  347.892   18.669  397.473   21.323  185.871   5.0220  198.577   5.3689 -12.70563 7.351623 
1 1 1   -1   20    5 o   65.224   1.5036   41.615   1.9292   37.510   2.4714   48.016   3.0865   61.207   2.0189   69.241   2.2288 -8.033897 3.007276 
1 1 1   -1   20    6 o   14.999   3.1085   2.1970   0.9860   1.7041   1.2715   2.9410   1.5619   13.192   4.2478   16.806   4.5396 -3.614051 6.217032 
1 1 1   -1   20    7 o  131.305   5.0786  174.153   13.337  174.153   13.337  ?   ?   131.305   5.0786  ?   ?       ?      ? 
1 1 1   -1   20    8 o   37.546   2.2847   14.123   1.6644   14.008   2.1076   14.312   2.7129   37.365   2.8203   37.728   3.5953 -0.3628235 4.569485 
1 1 1   -1   20    9 o   93.569   1.8927   86.305   3.4904   79.322   4.4998   96.853   5.5305   88.920   2.5302   98.219   2.8154 -9.298515 3.785322 
1 1 1   -1   20   10 o   95.085   1.9216   89.725   3.6173   83.348   4.7287   98.719   5.6162   91.085   2.5958   99.085   2.8340 -7.999901 3.843151 
1 1 1   -1   20   11 o   25.678   2.0028   6.5257   0.9954   6.1678   1.2438   7.1631   1.6600   24.744   2.5134   26.613   3.1189 -1.868887 4.005544 
1 1 1   -1   20   12 o   42.325   1.4601   17.980   1.2155   17.696   1.5762   18.397   1.9094   41.940   1.8791   42.709   2.2353 -0.7687683 2.920229 
1 1 1   -1   20   13 o   13.962   3.0258   2.0508   0.9104   2.1095   1.1539   1.9540   1.4818   14.056   3.9448   13.868   4.5892 0.1875429 6.051611 
1 1 1   -1   20   14 o   18.142   2.9989   3.6544   1.0608   3.5029   1.6255   3.7667   1.3999   17.707   4.5627   18.576   3.8931 -0.8690281 5.997843 
1 1 1   -1   20   15 o   22.076   2.6336   5.3228   1.1226   5.4307   1.7254   5.2436   1.4783   21.976   4.0785   22.176   3.3330 -0.1997185 5.267217 
1 1 1   -1   20   16 o   10.622   3.0700   0.8533   1.0244   0.7841   1.5939   0.9019   1.3371   10.762   4.4782   10.483   4.2005 0.2785568 6.139947 
1 1 1   -1   20   17 o   11.195   3.2802   1.0404   1.2021   1.1177   1.7063   0.9642   1.6939   11.334   4.6680   11.056   4.6096 0.2777176 6.560366 
1 1 1   -1   21    1 o   25.655   2.1976   6.4524   1.1087   5.0135   1.4615   8.4024   1.7014   22.357   3.2686   28.952   2.9384 -6.594460 4.395190 
1 1 1   -1   21    2 o   24.995   2.3755   6.6741   1.0947   8.2504   1.4687   4.7036   1.6421   28.696   2.5590   21.294   4.0030 7.402042 4.751024 
1 1 1   -1   21    3 o  184.807   4.4126  334.963   14.750  321.464   17.312  370.710   28.171  178.655   4.8451  190.959   7.3763 -12.30379 8.825268 
1 1 1   -1   21    4 o   59.516   2.1028   35.529   2.4996   38.030   3.5648   33.110   3.5060   61.581   2.8944   57.451   3.0513 4.130478 4.205670 
1 1 1   -1   21    5 o   75.055   2.2616   55.102   3.3285   49.727   4.2331   63.807   5.3874   70.399   3.0065   79.710   3.3793 -9.310791 4.523184 
1 1 1   -1   21    6 o   9.5483   2.9564  -0.5210   1.0903  -1.0895   1.4708   0.1726   1.6246   8.3770   3.8420   10.720   4.4945 -2.342554 5.912821 
1 1 1   -1   21    7 o   61.090   1.8013   37.782   2.1632   35.276   3.3203   39.630   2.8514   59.296   2.7998   62.884   2.2672 -3.588612 3.602600 
1 1 1   -1   21    8 o   93.116   1.9035   86.668   3.5315   83.325   4.7565   90.774   5.2719   91.133   2.6096   95.099   2.7718 -3.966072 3.806958 
1 1 1   -1   21    9 o  111.914   2.2170  122.843   4.8630  111.124   6.1790  141.913   7.8823  105.123   2.9390  118.706   3.3201 -13.58294 4.434023 
1 1 1   -1   21   10 o   51.866   1.4603   26.798   1.5026   25.433   1.9829   28.640   2.3028   50.336   1.9697   53.396   2.1563 -3.060341 2.920514 
1 1 1   -1   21   11 o   76.063   1.6368   57.116   2.4488   52.094   3.1391   64.924   3.9140   71.915   2.1825   80.211   2.4398 -8.296417 3.273522 
1 1 1   -1   21   12 o   34.802   1.6540   12.479   1.1186   13.280   1.4507   11.306   1.7569   36.264   2.0002   33.341   2.6348 2.922466 3.308005 
1 1 1   -1   21   13 o   43.861   1.4069   19.006   1.2081   17.295   1.5322   21.816   1.9640   41.355   1.8525   46.367   2.1179 -5.012386 2.813728 
1 1 1   -1   21   14 o   26.303   2.2763   7.1853   1.1867   8.2404   1.8341   6.4254   1.5565   27.908   3.2858   24.698   3.1509 3.209984 4.552502 
1 1 1   -1   21   15 o   12.744   3.2976   1.6491   1.0925   2.0698   1.6710   1.3350   1.4438   13.683   4.8551   11.805   4.4638 1.878736 6.595255 
1 1 1   -1   21   16 o   13.016   3.3121   2.1094   1.1133   1.4206   1.9405   2.4474   1.3593   12.039   4.9712   13.992   4.3779 -1.952908 6.624108 
1 1 1   -1   22    1 o   29.983   3.0876   9.7726   1.6866   12.102   2.2320   6.6715   2.5752   34.726   3.2138   25.240   5.2730 9.485975 6.175173 
1 1 1   -1   22    2 o   69.414   2.0148   43.876   2.3859   40.296   2.6897   57.092   5.1677   63.428   2.1203   75.401   3.4268 -11.97243 4.029698 
1 1 1   -1   22    3 o   51.720   2.3082   0.0000   0.0000  ?   ?    26.802   2.3876  ?   ?    51.720   2.3082      ?      ? 
1 1 1   -1   22    4 o  185.508   3.5702  343.103   13.112  318.062   17.139  378.441   20.361  177.531   4.8271  193.485   5.2615 -15.95364 7.140349 
1 1 1   -1   22    5 o   95.309   1.9411   90.543   3.6817   85.875   4.9211   96.478   5.5487   92.544   2.6588   98.073   2.8288 -5.529350 3.882186 
1 1 1   -1   22    6 o   63.823   1.5642   39.315   1.9481   34.394   2.4487   47.801   3.2155   58.590   2.0897   69.056   2.3282 -10.46553 3.128435 
1 1 1   -1   22    7 o   49.598   1.8334   24.818   1.8011   20.779   2.5383   28.914   2.5560   45.498   2.7895   53.698   2.3800 -8.199989 3.666822 
1 1 1   -1   22    8 o   40.951   1.6778   16.643   1.3436   15.982   1.7128   17.701   2.1666   39.919   2.1454   41.984   2.5803 -2.064800 3.355648 
1 1 1   -1   22    9 o   21.213   2.8497   4.9071   1.1292   5.6553   1.4417   3.7199   1.8160   23.685   3.0436   18.742   4.8187 4.942175 5.699427 
1 1 1   -1   22   10 o   22.553   2.6625   5.5330   1.0915   6.1328   1.3674   4.4798   1.8119   24.628   2.7761   20.477   4.5440 4.150709 5.324950 
1 1 1   -1   22   11 o   44.267   1.5313   19.355   1.3229   17.938   1.6710   21.736   2.1655   42.179   1.9808   46.356   2.3358 -4.176907 3.062616 
1 1 1   -1   22   12 f   18.967   3.0494   3.2434   1.0314   2.4142   1.1897   5.7525   2.0695   14.962   3.9263   22.972   4.6669 -8.009336 6.098857 
1 1 1   -1   22   13 o   24.441   2.0465   6.1378   0.9824   6.0010   1.2690   6.3423   1.5519   24.172   2.6250   24.710   3.1403 -0.5378761 4.092930 
1 1 1   -1   22   14 o   30.352   2.1639   9.8333   1.2972   8.8871   1.9256   10.619   1.7552   28.847   3.3377   31.858   2.7548 -3.011230 4.327756 
1 1 1   -1   22   15 o   10.040   3.0546   0.2096   1.1182   1.0540   1.6976  -0.4375   1.4861   11.412   4.6707   8.6683   3.9378 2.743696 6.109179 
1 1 1   -1   22   16 o   8.3773   4.1005   0.0000   0.0000  ?   ?   -3.1532   2.3081  ?   ?    8.3773   4.1005      ?      ? 
1 1 1   -1   23    1 o   67.484   1.6494   45.584   2.2247   47.899   3.2049   43.430   3.0906   69.137   2.3178   65.831   2.3474 3.305855 3.298831 
1 1 1   -1   23    2 o   82.035   1.7842   66.896   2.9134   73.428   4.3889   61.750   3.8955   85.582   2.5642   78.488   2.4816 7.093773 3.568333 
1 1 1   -1   23    3 f  197.483   5.4277  398.525   21.425  390.514   29.694  407.224   30.944  195.460   7.5959  199.506   7.7552 -4.046341 10.85543 
1 1 1   -1   23    4 o  103.934   2.9755  108.683   6.1786  105.891   8.5065  111.801   8.9892  102.534   4.1481  105.335   4.2670 -2.800705 5.950998 
1 1 1   -1   23    6 f   18.553   4.2584   3.6123   1.5476   3.6123   1.5476  ?   ?    18.553   4.2584  ?   ?       ?      ? 
1 1 1   -1   23    7 o   31.361   2.2995   9.1375   1.3811   6.4835   1.7147   14.040   2.3304   25.370   3.3794   37.353   3.1195 -11.98325 4.599069 
1 1 1   -1   23    8 f   51.868   1.6305   26.888   1.6536   26.386   2.1169   27.674   2.6486   51.273   2.0644   52.463   2.5243 -1.189819 3.260909 
1 1 1   -1   23    9 o   13.798   3.1530   1.8411   1.1255   2.9852   1.4155  -0.1253   1.8558   16.751   4.2234   10.845   4.6829 5.906062 6.306062 
1 1 1   -1   23   10 o   29.514   2.0465   8.5157   1.1631   7.7183   1.4343   10.047   1.9875   27.614   2.5970   31.413   3.1635 -3.799580 4.092953 
1 1 1   -1   23   11 o   32.720   1.7387   10.888   1.1065   10.983   1.4133   10.738   1.7785   32.961   2.1438   32.480   2.7379 0.4812813 3.477356 
1 1 1   -1   23   12 o   17.573   3.4421   3.4489   1.2495   3.5771   1.8164   3.3337   1.7216   17.863   4.9272   17.284   4.8079 0.5791817 6.884296 
1 1 1   -1   23   13 o   9.9859   3.1058  -0.2459   1.2077   0.4895   1.8226  -0.8215   1.6125   11.153   4.7222   8.8192   4.0356 2.333341 6.211666 
1 1 1   -1   23   14 o   13.373   3.7840   1.6191   1.3575   1.4974   1.5494   2.0213   2.8159   12.226   4.6238   14.520   5.9914 -2.294188 7.568085 
1 1 1   -1   23   15 o   6.7621   3.2991   0.0000   0.0000  ?   ?   -2.1419   1.4588  ?   ?    6.7621   3.2991      ?      ? 
1 1 1   -1   23   16 o   8.7007   2.8183  -0.7807   1.1256   0.9463   1.7474  -2.0055   1.4716   10.635   4.5673   6.7661   3.3033 3.869210 5.636655 
1 1 1   -1   24    1 o  117.738   2.3393  138.958   5.4980  134.145   7.5021  144.542   8.0807  115.552   3.2462  119.924   3.3691 -4.372780 4.678523 
1 1 1   -1   24    2 o  149.083   2.8957  223.051   8.6059  213.481   11.620  234.680   12.808  145.583   3.9907  152.583   4.1971 -6.999191 5.791480 
1 1 1   -1   24    3 o   70.609   1.7162   49.847   2.4177   48.036   3.2843   51.989   3.5720   69.217   2.3725   72.000   2.4805 -2.782921 3.432453 
1 1 1   -1   24    4 o  109.631   2.2044  116.522   4.6996  103.936   5.8753  138.880   7.8309  101.738   2.8875  117.523   3.3317 -15.78487 4.408787 
1 1 1   -1   24    5 o   70.772   1.6847   49.745   2.3593   46.970   3.0846   53.657   3.6625   68.430   2.2538   73.113   2.5047 -4.682449 3.369455 
1 1 1   -1   24    6 f   52.297   1.6863   26.818   1.7158   24.891   2.1556   30.149   2.8345   49.812   2.1637   54.783   2.5871 -4.971046 3.372634 
1 1 1   -1   24    7 o   23.189   2.9550   5.3623   1.3035   2.6043   1.6938   9.3682   2.0413   15.925   4.8677   30.452   3.3517 -14.52640 5.910049 
1 1 1   -1   24    8 o   28.212   3.1795   7.9939   1.7658   7.1914   2.2663   9.2337   2.8168   26.487   4.2782   29.937   4.7046 -3.449940 6.358920 
1 1 1   -1   24    9 o   57.736   2.2091   32.899   2.4978   29.319   3.1656   38.804   4.0660   53.750   2.9447   61.722   3.2939 -7.972050 4.418255 
1 1 1   -1   24   10 f   25.507   3.2669   6.8342   1.6136   5.3100   2.1528   8.7881   2.4375   21.985   5.0065   29.029   4.1984 -7.043718 6.533890 
1 1 1   -1   24   11 o   9.0636   2.9826  -1.5215   1.2362  -0.6198   2.0977  -2.0013   1.5301   10.652   4.7692   7.4750   3.5829 3.177248 5.965126 
1 1 1   -1   24   12 o   8.4946   3.0091  -3.6112   1.3846  -3.6700   1.5382  -3.3605   3.1780   6.2473   3.1097   10.742   5.1524 -4.494592 6.018108 
1 1 1   -1   24   13 o   16.314   3.0115   3.2727   0.9985   3.7715   1.2269   2.2943   1.7184   18.443   3.4540   14.184   4.9341 4.258253 6.022932 
1 1 1   -1   24   14 o   11.275   3.3319   0.6911   1.2408   1.7808   1.9993   0.0085   1.5824   13.034   5.1660   9.5160   4.2095 3.518135 6.663849 
1 1 1   -1   24   15 o   12.205   3.4081   1.5630   1.2241   1.8783   1.8328   1.3091   1.6448   12.823   4.9817   11.587   4.6522 1.236156 6.816197 
1 1 1   -1   25    1 o   76.122   1.7681   56.445   2.6301   50.737   3.3197   66.068   4.3105   71.122   2.3338   81.123   2.6568 -10.00028 3.536261 
1 1 1   -1   25    2 o   80.076   1.7797   63.147   2.8037   58.113   3.5982   70.926   4.4729   76.108   2.3639   84.044   2.6611 -7.935905 3.559420 
1 1 1   -1   25    3 o   48.110   1.7103   22.451   1.6066   19.883   2.0228   26.838   2.6442   44.520   2.2718   51.701   2.5572 -7.181404 3.420561 
1 1 1   -1   25    4 o   63.663   1.6435   40.411   2.0750   38.760   2.7383   42.638   3.1798   62.157   2.2027   65.169   2.4397 -3.011730 3.286961 
1 1 1   -1   25    5 o   35.753   2.0307   12.234   1.4079   10.437   1.7483   15.548   2.3747   32.214   2.7135   39.291   3.0219 -7.076805 4.061392 
1 1 1   -1   25    6 o   49.441   1.7330   24.492   1.6769   24.090   2.1516   25.113   2.6764   48.957   2.1975   49.925   2.6804 -0.9679680 3.466054 
1 1 1   -1   25    7 o   37.036   2.0225   13.365   1.4376   12.182   1.7659   15.689   2.4753   34.742   2.5415   39.330   3.1468 -4.588337 4.044986 
1 1 1   -1   25    8 o   51.692   1.6424   25.905   1.6441   23.020   2.0406   31.243   2.7758   47.790   2.1350   55.594   2.4965 -7.804298 3.284901 
1 1 1   -1   25    9 o   56.522   1.5265   32.200   1.7040   31.618   2.2311   33.015   2.6399   55.958   1.9935   57.086   2.3122 -1.128304 3.052955 
1 1 1   -1   25   10 o   25.079   3.5542   7.2800   1.6189   7.9650   1.9677   5.8453   2.8478   27.681   3.5543   22.477   6.1560 5.204126 7.108409 
1 1 1   -1   25   11 o   11.340   3.0543   0.8628   1.0782   1.8984   1.3495  -0.9647   1.7928   13.369   4.3795   9.3118   4.2586 4.056726 6.108677 
1 1 1   -1   25   12 o   9.0766   2.8474  -0.2870   1.0480   0.4104   1.2615  -1.8404   1.8828   9.5757   3.9843   8.5775   4.0688 0.9982071 5.694745 
1 1 1   -1   25   13 o   7.9103   2.6280  -1.2449   1.0072  -1.8216   1.2614  -0.2306   1.6729   6.4322   3.1212   9.3884   4.2290 -2.956120 5.256079 
1 1 1   -1   25   14 o   11.813   3.2545   0.9219   1.0287   0.1575   1.1959   3.0975   2.0176   8.5541   3.7272   15.073   5.3362 -6.518553 6.509009 
1 1 1   -1   26    1 o   66.583   1.6963   43.423   2.2140   39.394   2.8148   49.960   3.5854   62.650   2.2464   70.516   2.5422 -7.866760 3.392560 
1 1 1   -1   26    2 o   71.298   1.7341   50.745   2.4485   48.883   3.2188   53.302   3.7721   69.775   2.3066   72.822   2.5899 -3.046989 3.468166 
1 1 1   -1   26    3 o   82.788   1.8324   66.480   2.9498   59.233   3.6869   79.369   4.9171   76.775   2.4011   88.800   2.7686 -12.02527 3.664797 
1 1 1   -1   26    4 o   89.573   1.9122   78.277   3.3391   70.217   4.1950   92.214   5.5164   83.526   2.5112   95.621   2.8845 -12.09465 3.824468 
1 1 1   -1   26    5 o   88.220   1.8814   74.815   3.1946   65.856   3.9260   92.370   5.4959   80.843   2.4282   95.598   2.8745 -14.75484 3.762789 
1 1 1   -1   26    6 o   72.533   1.7347   52.548   2.4717   50.333   3.1790   55.934   3.9305   70.673   2.2491   74.393   2.6417 -3.720413 3.469457 
1 1 1   -1   26    7 o   44.717   2.3841   19.127   1.9366   17.490   2.2614   23.629   3.7504   41.525   2.7229   47.908   3.9142 -6.383091 4.768101 
1 1 1   -1   26    8 o   62.159   2.2776   38.501   2.7362   35.555   3.4008   43.910   4.6076   59.035   2.8803   65.282   3.5290 -6.247608 4.555175 
1 1 1   -1   26    9 o   9.2521   2.9560  -0.6946   1.0694  -0.9178   1.2830  -0.1865   1.9355   7.7250   3.5615   10.779   4.7188 -3.054262 5.911953 
1 1 1   -1   26   10 o   21.548   2.6354   4.9422   1.0435   4.8945   1.2799   5.0366   1.8022   21.761   2.9408   21.335   4.3742 0.4259186 5.270874 
1 1 1   -1   26   11 o   11.766   3.3605   0.7461   1.1401   0.2806   1.3586   1.8545   2.0965   9.6340   4.0779   13.897   5.3426 -4.263106 6.721068 
1 1 1   -1   26   12 o   14.859   3.3563   2.2625   1.0839   1.5214   1.3062   3.9016   1.9424   11.981   4.2884   17.736   5.1642 -5.754410 6.712652 
1 1 1   -1   26   13 o   25.894   2.3458   7.3668   1.2023   6.7501   1.5699   8.2415   1.8697   24.714   3.1761   27.074   3.4529 -2.360645 4.691539 
1 1 1   -1   26   14 o   11.491   3.4157   0.8463   1.3064   2.1763   2.1512   0.0692   1.6443   13.428   5.3471   9.5546   4.2515 3.873094 6.831310 
1 1 1   -1   27    1 o   19.573   3.5710   3.7891   1.4146   2.5377   1.7978   5.8237   2.2924   15.804   5.0472   23.343   5.0530 -7.538353 7.141913 
1 1 1   -1   27    2 o   16.089   4.1673   2.0005   1.5275   1.7033   1.7364   3.0177   3.2120   13.823   4.9447   18.355   6.7093 -4.531527 8.334606 
1 1 1   -1   27    3 o   60.961   2.2331   37.425   2.7227   37.425   2.7227  ?   ?    60.961   2.2331  ?   ?       ?      ? 
1 1 1   -1   27    4 o   47.841   2.2602   21.901   2.0567   19.226   2.4891   27.658   3.6514   43.576   2.8561   52.105   3.5039 -8.528210 4.520446 
1 1 1   -1   27    5 o   40.779   2.6178   16.541   1.9872   15.757   2.3818   18.337   3.6050   39.389   3.0234   42.170   4.2744 -2.781166 5.235569 
1 1 1   -1   27    6 f   25.243   2.5994   6.4978   1.2360   6.3529   1.5064   6.7962   2.1619   24.942   3.0199   25.544   4.2318 -0.6015453 5.198804 
1 1 1   -1   27    7 o   38.475   1.8320   13.943   1.3303   11.976   1.5937   18.464   2.4161   34.387   2.3172   42.563   2.8383 -8.175606 3.664081 
1 1 1   -1   27    8 o   14.089   3.4690   1.8615   1.1342   1.5740   1.3688   2.4912   2.0257   12.660   4.4038   15.518   5.3612 -2.857813 6.938040 
1 1 1   -1   27    9 o   30.262   2.1062   9.7177   1.2030   10.318   1.5045   8.6542   2.0032   31.777   2.3673   28.747   3.4842 3.029669 4.212378 
1 1 1   -1   27   10 o   10.945   3.0148   0.9015   1.0064   1.5644   1.2274  -0.4580   1.7578   12.211   4.1768   9.6786   4.3487 2.532838 6.029659 
1 1 1   -1   27   11 o   12.318   3.4278   1.0769   1.3438  -0.4168   1.9826   2.3464   1.8277   10.212   4.6016   14.425   5.0818 -4.213149 6.855655 
1 1 1   -1   27   12 o   16.650   3.1363   3.6483   1.1671   4.8787   1.4920   1.7087   1.8733   20.567   3.7675   12.733   5.0150 7.834654 6.272509 
1 1 1   -1   27   13 o   38.838   1.7317   16.182   1.3292   17.540   1.8054   14.574   1.9641   40.848   2.2099   36.828   2.6666 4.019600 3.463305 
1 1 1   -1   28    1 o   36.147   2.8920   13.655   2.0034   14.327   2.5374   12.542   3.2646   37.501   3.3831   34.793   4.6915 2.708645 5.784068 
1 1 1   -1   28    2 o   10.280   4.8130   0.0000   0.0000  ?   ?   -2.2334   2.4670  ?   ?    10.280   4.8130      ?      ? 
1 1 1   -1   28    3 o   41.174   1.9106   16.562   1.4965   15.277   1.8218   19.231   2.6242   38.878   2.3430   43.469   3.0185 -4.590969 3.821138 
1 1 1   -1   28    4 o   45.272   1.7170   19.795   1.4888   17.614   1.8192   24.217   2.5906   41.737   2.1793   48.808   2.6538 -7.071198 3.434001 
1 1 1   -1   28    5 o   18.572   3.3823   3.5978   1.1922   3.2942   1.4310   4.2865   2.1553   17.454   4.1538   19.690   5.3391 -2.236126 6.764594 
1 1 1   -1   28    6 o   27.942   2.3332   7.8690   1.2293   7.5561   1.4936   8.5256   2.1640   27.219   2.7437   28.665   3.7747 -1.445251 4.666481 
1 1 1   -1   28    7 o   12.874   3.4929   1.3801   1.2171   1.5528   1.4668   0.9983   2.1808   12.737   4.5459   13.011   5.3044 -0.2748060 6.985831 
1 1 1   -1   28    8 o   11.550   3.2728   0.8867   1.1584   1.4097   1.3976  -0.2614   2.0707   12.198   4.4290   10.901   4.8197 1.296324 6.545641 
1 1 1   -1   28    9 o   18.986   3.2246   3.9182   1.1661   3.3264   1.4340   5.0733   2.0033   17.113   4.2125   20.859   4.8832 -3.745846 6.449110 
1 1 1   -1   28   10 f   11.171   3.2527   0.8078   1.1649   1.1583   1.4431   0.1521   1.9736   11.444   4.4257   10.898   4.7680 0.5459805 6.505421 
1 1 1   -1   28   11 f   9.5786   3.0438  -0.1871   1.1606  -0.3090   1.4316   0.0465   1.9823   8.6735   3.9093   10.484   4.6665 -1.810320 6.087568 
1 1 1   -1   28   12 o   29.924   2.0795   9.7363   1.2323   9.3346   1.6209   10.286   1.8969   29.351   2.7613   30.496   3.1100 -1.145964 4.158942 
1 1 1   -1   29    1 o   32.427   2.2758   10.899   1.3718   11.118   1.6695   10.445   2.4069   33.088   2.5229   31.766   3.7884 1.321424 4.551615 
1 1 1   -1   29    2 o   29.753   3.9636   9.1873   2.3586   9.1873   2.3586  ?   ?    29.753   3.9636  ?   ?       ?      ? 
1 1 1   -1   29    3 o   28.275   3.1671   7.9725   1.3265   7.6910   1.4554   9.3544   3.2244   27.503   2.6458   29.046   5.7551 -1.542667 6.334158 
1 1 1   -1   29    4 o   27.407   3.7690   8.4723   1.9073   9.0171   2.3582   7.4420   3.2429   29.387   4.0124   25.427   6.3815 3.959927 7.538040 
1 1 1   -1   29    5 o   42.535   2.5473   18.397   2.0956   17.121   2.6114   20.705   3.5122   40.696   3.2084   44.375   3.9573 -3.679646 5.094550 
1 1 1   -1   29    6 o   44.355   2.0513   19.574   1.7778   23.666   2.9202   17.164   2.2409   47.838   3.0521   40.871   2.7414 6.967342 4.102556 
1 1 1   -1   29    7 o   36.431   1.9617   13.445   1.3404   12.843   1.6192   14.757   2.3891   35.380   2.2884   37.482   3.1870 -2.101559 3.923451 
1 1 1   -1   29    8 o   25.471   2.7585   7.4070   1.2372   7.9727   1.5111   6.2568   2.1547   27.673   2.7303   23.268   4.7941 4.404409 5.517087 
1 1 1   -1   29    9 o   13.367   3.5347   1.8229   1.2309   1.7912   1.5135   1.8848   2.1156   12.954   4.6182   13.779   5.3524 -0.8251305 7.069367 
1 1 1   -1   29   10 o   11.442   3.2477   1.0473   1.2228   1.9073   1.4888  -0.7353   2.1435   12.898   4.5822   9.9854   4.6036 2.912832 6.495318 
1 1 1   -1   29   11 f   11.838   3.3554   1.4671   1.1826   1.6434   1.4357   1.0951   2.0855   11.969   4.4679   11.706   5.0071 0.2623568 6.710708 
1 1 1   -1   29   12 o   17.086   4.4808   5.2128   2.1122   5.7308   2.6018   4.2115   3.6174   18.803   6.0786   15.369   6.5848 3.433945 8.961514 
1 1 1   -1   30    1 o   10.674   3.2302   0.1619   1.2215   0.8696   1.4311  -1.7379   2.3448   11.159   4.3871   10.190   4.7423 0.9691525 6.460348 
1 1 1   -1   30    2 o   19.387   3.5809   3.9762   1.3644   3.2389   1.6932   5.3413   2.3039   17.078   4.7738   21.697   5.3388 -4.618330 7.161834 
1 1 1   -1   30    3 o   24.551   2.8681   6.5696   1.2981   6.8457   1.6228   6.0790   2.1631   25.720   3.1547   23.382   4.7908 2.338772 5.736151 
1 1 1   -1   30    4 o   20.671   3.1777   4.4063   1.2054   3.7770   1.4455   5.8429   2.1839   18.560   4.0079   22.781   4.9325 -4.221148 6.355475 
1 1 1   -1   30    5 o   26.088   2.7274   6.5804   1.2892   5.7344   1.4954   9.0292   2.5443   23.400   3.1953   28.775   4.4210 -5.375013 5.454781 
1 1 1   -1   30    6 o   14.645   3.6690   1.9480   1.2900   1.1680   1.5557   3.6651   2.3081   11.781   4.5870   17.509   5.7275 -5.727969 7.337916 
1 1 1   -1   30    7 o   19.769   3.4724   4.8582   1.3633   5.3897   1.6469   3.7012   2.4299   22.251   3.7008   17.288   5.8767 4.962856 6.944892 
1 1 1   -1   30    8 o   9.8377   3.1314  -0.5594   1.3678   0.6134   1.6592  -3.0477   2.4167   10.743   4.5250   8.9320   4.3298 1.811349 6.262840 
1 1 1   -1   30    9 o   6.6956   2.3788  -4.5424   1.3271  -3.7883   1.6240  -6.0582   2.3025   6.3108   3.1488   7.0804   3.5666 -0.7696514 4.757694 
1 1 1   -1   30   10 o   8.5059   4.1670  -3.1780   2.3966  -3.1780   2.3966  ?   ?    8.5059   4.1670  ?   ?       ?      ? 
1 1 1   -1   30   11 o   8.0666   2.8025  -2.6766   1.4854  -1.8938   1.7694  -4.5457   2.7339   7.7524   3.7474   8.3808   4.1681 -0.6284342 5.605022 
1 1 1   -1   31    1 o   11.731   3.4870   0.5611   1.2713   0.3709   1.5047   1.0354   2.3762   10.267   4.3161   13.196   5.4780 -2.928411 6.974043 
1 1 1   -1   31    2 o   15.352   3.7804   2.3801   1.3445   1.9092   1.6189   3.4267   2.4137   13.532   4.7812   17.173   5.8571 -3.640785 7.560748 
1 1 1   -1   31    3 o   12.096   3.4254   1.1146   1.2611   1.5801   1.5472   0.1930   2.1769   12.655   4.6536   11.537   5.0278 1.117405 6.850876 
1 1 1   -1   31    4 o   18.129   3.5941   3.6440   1.2688   3.2536   1.5122   4.5729   2.3325   16.849   4.4290   19.408   5.6616 -2.559826 7.188110 
1 1 1   -1   31    5 o   25.583   3.0896   7.0910   1.4253   6.6061   1.7005   8.2361   2.6133   24.818   3.4259   26.348   5.1427 -1.529848 6.179276 
1 1 1   -1   31    6 o   15.490   3.6477   2.9290   1.3550   3.4881   1.5977   1.4963   2.5575   17.238   4.5623   13.743   5.6927 3.495356 7.295342 
1 1 1   -1   31    7 o   21.651   3.9392   6.2568   1.4714   6.3051   1.6104   6.0124   3.6205   23.885   3.3711   19.416   7.1207 4.469011 7.878327 
1 1 1   -1   31    8 o   17.140   4.3439   4.2899   1.9355   4.8613   2.4489   3.3389   3.1594   18.582   5.8864   15.699   6.3897 2.882658 8.687796 
1 1 1   -1   31    9 o   13.696   3.7485   2.2793   1.4007   2.1255   1.7077   2.5953   2.4483   13.173   4.8817   14.220   5.6898 -1.047238 7.496972 
1 1 1   -1   31   10 o   10.256   3.4196  -1.0828   1.8089   0.6641   2.7713  -2.3794   2.3876   11.720   5.3382   8.7927   4.2752 2.927011 6.839181 
1 1 1   -1   32    1 o   32.380   2.9337   12.769   1.5997   14.846   1.9705   8.7542   2.7400   37.721   2.6119   27.040   5.2540 10.68165 5.867445 
1 1 1   -1   32    2 o   15.102   3.8221   2.6419   1.4063   2.7922   1.6663   2.2698   2.6216   15.364   4.8543   14.840   5.9049 0.5241499 7.644111 
1 1 1   -1   32    3 o   10.505   3.3465  -0.3312   1.4660   0.4908   1.7328  -2.4014   2.7499   10.804   4.5908   10.205   4.8703 0.5988140 6.692948 
1 1 1   -1   32    4 o   31.016   3.9466   11.182   2.1319   10.487   2.4910   13.086   4.1217   30.712   4.0555   31.321   6.7717 -0.6092968 7.893216 
1 1 1   -1   32    5 o   14.985   4.1905   2.7925   1.7958   3.0155   2.0943   2.1732   3.4905   15.298   5.4347   14.673   6.3802 0.6243839 8.381099 
1 1 1   -1   32    6 o   12.890   3.7460   1.4458   1.4354   1.1117   1.7065   2.2541   2.6541   11.496   4.6904   14.283   5.8421 -2.787236 7.491987 
1 1 1   -1   32    7 o   9.6013   3.1684  -0.6551   1.4299  -0.2396   1.7203  -1.5836   2.5720   9.3301   4.2380   9.8725   4.7112 -0.5424232 6.336881 
1 1 1   -1   32    8 o   14.874   3.2524   2.5804   1.4477   5.1323   1.8488  -1.4638   2.3275   20.188   4.6685   9.5595   4.5295 10.62886 6.504740 
1 1 1   -1   33    1 f   13.311   5.5890   1.6574   2.5182   1.6574   2.5182  ?   ?    13.311   5.5890  ?   ?       ?      ? 
1 1 1   -1   33    2 o   16.859   3.7105   3.9314   1.4878   4.7579   1.7722   1.9584   2.7383   19.751   4.5730   13.968   5.8447 5.782819 7.421055 
1 1 1   -1   33    3 o   25.178   3.7407   8.4443   1.7181   9.1926   2.0696   6.7850   3.0819   28.726   3.6023   21.630   6.5571 7.095781 7.481442 
1 1 1   -1   33    4 f   29.454   3.0511   9.8695   1.7020   9.1124   2.0723   11.439   2.9836   28.421   3.6456   30.486   4.8934 -2.064848 6.102118 
1 1 1   -1   33    5 o   16.265   3.9738   3.6995   1.5349   3.5725   1.9110   3.9304   2.5766   16.213   5.2063   16.318   6.0049 -0.1042519 7.947611 
1 1 1   -1   33    6 o   20.511   3.6258   5.9912   1.6255   7.5876   2.0841   3.5117   2.5973   25.328   4.1141   15.693   5.9715 9.634916 7.251580 
1 1 1   -1   33    7 f   11.021   3.4556   0.5103   1.5088   0.8112   1.9263   0.0326   2.4268   11.079   4.7772   10.964   4.9943 0.1148996 6.911227 
1 1 1   -1   34    1 o   32.292   2.6634   11.746   1.6427   10.937   2.0205   13.323   2.8213   31.289   3.2288   33.296   4.2368 -2.006964 5.326879 
1 1 1   -1   34    2 o   11.365   3.4902   0.6288   1.5876   1.8631   1.9201  -2.0379   2.8223   12.727   5.0569   10.003   4.8118 2.724618 6.980420 
1 1 1   -1   34    3 o   24.163   3.8289   7.6331   1.6789   7.3740   1.9748   8.3084   3.1886   25.114   3.9318   23.213   6.5713 1.900618 7.657717 
1 1 1   -1   34    4 o   33.491   4.0171   13.916   2.4322   12.139   2.8902   18.229   4.5024   31.567   4.5778   35.415   6.6024 -3.847748 8.034157 
1 1 1   -1   34    5 o   18.796   4.8859   5.9268   2.3606   5.1677   3.0003   7.1605   3.8247   17.876   6.4894   19.717   7.3058 -1.840540 9.771751 
1 1 1   -1   35    1 o   13.665   4.0914   2.4091   1.9371   2.6405   2.6729   2.1533   2.8111   13.946   5.8010   13.383   5.7711 0.5627804 8.182748 
1 1 1   -1   35    2 o   15.968   4.1120   3.9261   1.6469   3.5958   2.0206   4.5797   2.8422   15.581   5.3572   16.355   6.2398 -0.7730970 8.224033 
1 1 1    0    0    2 o  206.492   7.8623  428.885   32.367  428.885   32.367  ?   ?   206.492   7.8623  ?   ?  0.000000 0.000000 
1 1 1    0    0    3 o  235.999   6.3601  555.564   29.712  521.098   39.299  601.552   45.395  227.550   8.6625  244.447   9.3147 0.000000 0.000000 
1 1 1    0    0    4 o   56.741   1.5533   32.008   1.7425   29.886   2.2936   34.905   2.6798   54.540   2.1095   58.942   2.2807 0.000000 0.000000 
1 1 1    0    0    5 o   63.319   1.7347   40.222   2.1865   39.020   2.9976   41.589   3.1965   62.311   2.4132   64.327   2.4927 0.000000 0.000000 
1 1 1    0    0    6 o   75.717   2.0640   57.540   3.1116   59.444   4.5395   55.854   4.2734   76.895   2.9613   74.538   2.8759 0.000000 0.000000 
1 1 1    0    0    7 f  123.309   4.7089  153.049   11.576  153.049   11.576  ?   ?   123.309   4.7089  ?   ?  0.000000 0.000000 
1 1 1    0    0    9 o   85.611   2.3263   73.502   3.9766   73.502   3.9766  ?   ?    85.611   2.3263  ?   ?  0.000000 0.000000 
1 1 1    0    0   10 o   78.617   2.1463   61.974   3.3691   61.974   3.3691  ?   ?    78.617   2.1463  ?   ?  0.000000 0.000000 
1 1 1    0    0   11 o  144.427   3.8982  209.387   11.242  209.387   11.242  ?   ?   144.427   3.8982  ?   ?  0.000000 0.000000 
1 1 1    0    0   12 o   38.459   1.3543   14.849   1.0388   14.849   1.0388  ?   ?    38.459   1.3543  ?   ?  0.000000 0.000000 
1 1 1    0    0   13 o   40.193   1.4459   16.224   1.1591   16.224   1.1591  ?   ?    40.193   1.4459  ?   ?  0.000000 0.000000 
1 1 1    0    0   17 o   19.395   1.5513   3.8444   0.5942   3.8444   0.5942  ?   ?    19.395   1.5513  ?   ?  0.000000 0.000000 
1 1 1    0    0   18 o   16.127   1.5351   2.6819   0.4868   2.6819   0.4868  ?   ?    16.127   1.5351  ?   ?  0.000000 0.000000 
1 1 1    0    0   19 o   5.3312   2.7567   0.4292   0.3743   0.4292   0.3743  ?   ?    5.3312   2.7567  ?   ?  0.000000 0.000000 
1 1 1    0    1    2 o  110.857   2.1012  122.472   4.6452  117.041   6.2876  128.999   6.8926  108.163   2.9065  113.552   3.0350 -5.388977 4.202306 
1 1 1    0    1    3 o  179.918   3.4010  322.968   12.204  338.985   18.090  309.587   16.534  183.992   4.9159  175.843   4.7012 8.148956 6.802011 
1 1 1    0    1    4 o  110.237   2.5146  123.689   5.4382  135.215   7.2467  108.830   8.2280  116.229   3.1174  104.246   3.9465 11.98327 5.029199 
1 1 1    0    1    5 o  278.643   6.1350  793.100   29.993  800.342   34.977  772.982   58.299  281.953   6.2025  275.332   10.587 6.621094 12.27009 
1 1 1    0    1    6 o   78.040   1.7220   60.940   2.6877   60.940   2.6877  ?   ?    78.040   1.7220  ?   ?       ?      ? 
1 1 1    0    1    7 f  139.502   3.0150  200.020   7.5826  206.654   9.0397  184.272   13.928  143.613   3.1472  135.391   5.1436 8.221924 6.030037 
1 1 1    0    1    8 o  192.458   4.2828  366.516   13.851  360.324   15.717  388.038   29.304  189.388   4.1494  195.528   7.4936 -6.140274 8.565700 
1 1 1    0    1    9 o   60.129   2.3588   0.0000   0.0000  ?   ?    36.205   2.8366  ?   ?    60.129   2.3588      ?      ? 
1 1 1    0    1   10 o  103.193   2.4154  106.041   4.6578  104.784   5.6404  108.737   8.2590  102.282   2.7573  104.105   3.9667 -1.822624 4.830851 
1 1 1    0    1   11 o  130.197   2.4805  169.855   6.4560  173.364   9.3050  166.597   8.9648  131.490   3.5383  128.904   3.4773 2.585999 4.960986 
1 1 1    0    1   12 o  197.411   3.7684  392.348   14.871  385.830   20.641  399.381   21.443  195.723   5.2731  199.100   5.3849 -3.376862 7.536735 
1 1 1    0    1   13 f  146.296   5.5967   0.0000   0.0000  ?   ?   216.392   16.376  ?   ?   146.296   5.5967      ?      ? 
1 1 1    0    1   14 o   21.810   1.7957   4.7632   0.7833   4.7632   0.7833  ?   ?    21.810   1.7957  ?   ?       ?      ? 
1 1 1    0    1   15 o   62.097   2.4966   38.711   3.1006   38.711   3.1006  ?   ?    62.097   2.4966  ?   ?       ?      ? 
1 1 1    0    1   16 o   31.229   0.9269   9.4962   0.5706   11.795   0.8987   7.9439   0.7385   34.305   1.3099   28.153   1.3116 6.151993 1.853732 
1 1 1    0    1   17 o   40.717   0.9225   16.023   0.7344   19.735   1.2039   13.824   0.9268   44.324   1.3581   37.109   1.2487 7.215065 1.844920 
1 1 1    0    1   18 o   19.251   1.1803   3.7253   0.4544   3.7253   0.4544  ?   ?    19.251   1.1803  ?   ?       ?      ? 
1 1 1    0    1   19 o   14.995   1.1792   0.0000   0.0000  ?   ?    2.2692   0.3536  ?   ?    14.995   1.1792      ?      ? 
1 1 1    0    1   20 o   5.5910   2.2426   0.0000   0.0000  ?   ?    0.1840   0.3817  ?   ?    5.5910   2.2426      ?      ? 
1 1 1    0    2    0 o  397.887   10.773  1391.51   76.986  2074.80  156.422  1173.09   88.438  453.934   17.230  341.839   12.936 112.0953 21.54507 
1 1 1    0    2    1 f  351.167   6.6497  1238.33   46.702  1232.72   65.755  1244.05   66.342  350.366   9.3837  351.968   9.4244 -1.601105 13.29940 
1 1 1    0    2    2 f  154.949   2.9259  240.294   9.0673  241.148   12.872  239.453   12.775  155.222   4.1463  154.676   4.1295 0.5457764 5.851892 
1 1 1    0    2    3 o  111.549   2.1087  124.174   4.6949  129.348   6.9097  119.737   6.3988  113.701   3.0386  109.397   2.9246 4.303543 4.217340 
1 1 1    0    2    4 o   43.136   0.8564   18.464   0.7343   19.886   1.1153   17.376   0.9757   44.590   1.2506   41.682   1.1704 2.907990 1.712823 
1 1 1    0    2    5 o  163.679   3.1027  267.040   10.104  285.520   15.253  252.592   13.488  168.674   4.5216  158.683   4.2499 9.991577 6.205317 
1 1 1    0    2    6 o   82.589   1.8259   68.256   3.0159   68.256   3.0159  ?   ?    82.589   1.8259  ?   ?       ?      ? 
1 1 1    0    2    7 o  166.808   3.6766  277.468   10.510  275.346   12.055  284.190   21.460  165.717   3.6373  167.898   6.3907 -2.180969 7.353295 
1 1 1    0    2    8 o   50.145   1.2527   24.351   1.1501   23.227   1.3592   27.184   2.1580   48.182   1.4105   52.108   2.0707 -3.926407 2.505453 
1 1 1    0    2    9 o   56.291   1.3480   32.215   1.4937   36.139   2.0298   27.580   2.2060   60.094   1.6888   52.488   2.1014 7.606651 2.695960 
1 1 1    0    2   10 o  117.404   2.5664  139.975   5.3421  142.076   6.2718  134.421   10.196  119.108   2.6328  115.701   4.4062 3.406647 5.132888 
1 1 1    0    2   11 f   82.960   1.9800   67.582   3.0343   65.503   3.6226   72.471   5.5545   80.890   2.2392   85.031   3.2661 -4.141197 3.960042 
1 1 1    0    2   12 o  121.159   3.2804  147.204   7.9490  147.204   7.9490  ?   ?   121.159   3.2804  ?   ?       ?      ? 
1 1 1    0    2   14 o   48.655   1.5814   0.0000   0.0000  ?   ?    23.698   1.5389  ?   ?    48.655   1.5814      ?      ? 
1 1 1    0    2   17 o   20.999   1.5938   0.0000   0.0000  ?   ?    4.4369   0.6694  ?   ?    20.999   1.5938      ?      ? 
1 1 1    0    2   18 o   33.472   1.2918   0.0000   0.0000  ?   ?    11.275   0.8648  ?   ?    33.472   1.2918      ?      ? 
1 1 1    0    2   19 o   4.8961   2.2100   0.0000   0.0000  ?   ?   -0.2166   0.4592  ?   ?    4.8961   2.2100      ?      ? 
1 1 1    0    3    1 o  103.212   1.9517  105.359   3.9928  115.353   6.1623   98.127   5.2420  107.381   2.8694   99.042   2.6463 8.338562 3.903391 
1 1 1    0    3    2 o  111.458   2.1078  123.134   4.6644  115.355   6.1647  133.552   7.1338  107.380   2.8705  115.536   3.0873 -8.155899 4.215584 
1 1 1    0    3    3 o   21.548   0.6078   4.1876   0.2487   6.5915   0.4369   3.0356   0.3025   25.673   0.8509   17.423   0.8680 8.250708 1.215522 
1 1 1    0    3    4 o  113.637   2.1547  129.290   4.8970  128.885   6.8950  129.702   6.9563  113.458   3.0385  113.816   3.0559 -0.3582077 4.309471 
1 1 1    0    3    5 o   49.058   0.9710   24.016   0.9508   24.958   1.3988   23.207   1.2963   49.950   1.4002   48.166   1.3456 1.783543 1.941963 
1 1 1    0    3    6 o  182.826   3.4791  335.978   12.721  334.787   17.889  337.195   18.093  182.503   4.9010  183.150   4.9393 -0.6478119 6.958203 
1 1 1    0    3    7 o  183.064   4.2881  334.200   14.595  328.487   17.577  346.883   26.188  180.811   4.8606  185.316   7.0658 -4.504776 8.576168 
1 1 1    0    3    8 o  102.279   2.2514  104.861   3.9890  104.817   4.6068  104.993   7.9743  102.308   2.2514  102.250   3.8994 0.5778503E-01 4.502704 
1 1 1    0    3    9 o   84.001   1.9841   70.191   3.1241   69.244   3.7923   72.192   5.5111   83.156   2.2803   84.847   3.2477 -1.691895 3.968252 
1 1 1    0    3   10 o  179.805   4.8380  324.945   17.398  324.945   17.398  ?   ?   179.805   4.8380  ?   ?       ?      ? 
1 1 1    0    3   11 o   60.587   1.4285   36.725   1.7310   36.725   1.7310  ?   ?    60.587   1.4285  ?   ?       ?      ? 
1 1 1    0    3   12 o   50.205   1.2411   25.430   1.1036   25.671   1.2930   24.783   2.1184   50.656   1.2762   49.753   2.1289 0.9029388 2.482161 
1 1 1    0    3   13 o  180.522   3.9520  335.723   12.739  343.728   15.064  315.629   23.867  184.844   4.0749  176.201   6.7727 8.642960 7.904089 
1 1 1    0    3   14 o  134.365   5.1587   0.0000   0.0000  ?   ?   182.632   13.863  ?   ?   134.365   5.1587      ?      ? 
1 1 1    0    3   15 f   36.880   1.5069   0.0000   0.0000  ?   ?    13.621   1.1115  ?   ?    36.880   1.5069      ?      ? 
1 1 1    0    3   17 o   35.451   1.3827   0.0000   0.0000  ?   ?    12.626   0.9804  ?   ?    35.451   1.3827      ?      ? 
1 1 1    0    3   18 o   24.287   1.4464   0.0000   0.0000  ?   ?    5.9471   0.7026  ?   ?    24.287   1.4464      ?      ? 
1 1 1    0    3   19 o   16.368   1.5727   0.0000   0.0000  ?   ?    2.7216   0.5148  ?   ?    16.368   1.5727      ?      ? 
1 1 1    0    3   20 o   10.054   2.3469   0.0000   0.0000  ?   ?    1.1118   0.4638  ?   ?    10.054   2.3469      ?      ? 
1 1 1    0    4    0 f  220.395   5.8863  485.473   25.899  469.112   35.369  504.388   38.030  216.407   8.1719  224.382   8.4744 -7.974930 11.77266 
1 1 1    0    4    1 o  332.947   6.3020  1112.74   41.955  1098.53   58.569  1127.72   60.127  330.773   8.8534  335.121   8.9709 -4.347778 12.60397 
1 1 1    0    4    2 o  208.887   3.9477  436.349   16.470  423.509   22.600  450.893   24.053  205.620   5.4955  212.153   5.6688 -6.532150 7.895312 
1 1 1    0    4    3 o  139.278   2.6337  192.867   7.2971  182.217   9.7318  206.546   11.029  134.921   3.6065  143.636   3.8391 -8.715271 5.267426 
1 1 1    0    4    4 o  182.868   3.4691  334.431   12.649  320.060   17.100  351.794   18.796  178.564   4.7881  187.172   5.0211 -8.608078 6.938154 
1 1 1    0    4    5 o  131.346   3.0426  174.047   7.6020  176.256   9.4298  169.945   12.848  132.612   3.5554  130.081   4.9385 2.531799 6.085180 
1 1 1    0    4    6 o  192.185   4.5470  359.816   15.727  402.273   30.365  344.252   18.385  199.323   7.6171  185.048   4.9677 14.27463 9.093903 
1 1 1    0    4    7 o  203.423   3.8665  416.246   15.726  410.162   21.910  422.711   22.585  201.901   5.4258  204.946   5.5100 -3.045547 7.732993 
1 1 1    0    4    9 o   68.248   1.8791   46.623   2.5650   46.623   2.5650  ?   ?    68.248   1.8791  ?   ?       ?      ? 
1 1 1    0    4   10 o   84.464   1.8410   73.914   2.8663   78.353   3.4990   64.859   4.9975   88.479   1.9773   80.449   3.1060 8.030373 3.681996 
1 1 1    0    4   11 o   88.656   2.1337   74.980   3.3733   70.815   3.9099   87.108   6.6715   84.105   2.3244   93.208   3.5789 -9.103188 4.267445 
1 1 1    0    4   12 o   84.453   1.8812   71.702   2.7797   71.963   3.2299   70.955   5.4585   84.790   1.9047   84.116   3.2446 0.6735382 3.762358 
1 1 1    0    4   13 o   67.027   1.5462   45.627   1.8566   46.432   2.1947   43.600   3.4812   68.108   1.6112   65.945   2.6395 2.163193 3.092366 
1 1 1    0    4   14 o   51.859   1.3109   27.648   1.2386   28.755   1.4901   25.173   2.2283   53.600   1.3900   50.117   2.2231 3.483517 2.621854 
1 1 1    0    4   15 o   11.681   2.0193   0.1264   0.5682  -0.9188   0.6492   3.5462   1.1743   4.8756   2.3362   18.487   3.2944 -13.61161 4.038649 
1 1 1    0    4   16 o   55.215   1.1506   30.620   1.2686   30.878   1.7497   30.334   1.8421   55.467   1.5773   54.963   1.6757 0.5032692 2.301297 
1 1 1    0    4   17 o   39.607   1.4336   0.0000   0.0000  ?   ?    15.765   1.1357  ?   ?    39.607   1.4336      ?      ? 
1 1 1    0    4   18 o   13.624   2.5669   0.0000   0.0000  ?   ?    1.9648   0.6738  ?   ?    13.624   2.5669      ?      ? 
1 1 1    0    4   19 o   12.847   2.0649   0.0000   0.0000  ?   ?    1.6971   0.5305  ?   ?    12.847   2.0649      ?      ? 
1 1 1    0    4   20 o   8.0562   2.6518   0.0000   0.0000  ?   ?    0.6857   0.4948  ?   ?    8.0562   2.6518      ?      ? 
1 1 1    0    5    1 f  288.329   5.4551  832.985   31.425  857.459   45.720  811.070   43.264  292.325   7.8200  284.333   7.6080 7.991516 10.91030 
1 1 1    0    5    2 o  444.480   8.4580  1991.94   75.127  2042.86  108.941  1945.76  103.740  449.840   12.109  439.120   11.812 10.71994 16.91609 
1 1 1    0    5    3 o  117.990   2.2365  137.355   5.2179  126.882   6.7915  152.444   8.1521  112.586   3.0161  123.394   3.3033 -10.80836 4.473092 
1 1 1    0    5    4 o  154.325   2.9240  238.873   9.0245  239.941   12.823  237.825   12.703  154.666   4.1454  153.985   4.1247 0.6811066 5.847911 
1 1 1    0    5    5 o  166.652   3.8489  282.550   12.331  291.737   15.579  267.140   20.176  170.461   4.5696  162.844   6.1948 7.617264 7.697825 
1 1 1    0    5    6 o  167.592   3.8841  284.811   12.424  275.216   20.782  290.147   15.499  165.215   6.2894  169.968   4.5593 -4.753342 7.768106 
1 1 1    0    5    7 o  194.505   5.2575  382.776   20.441  390.823   29.508  375.351   28.342  196.444   7.5106  192.565   7.3590 3.879272 10.51492 
1 1 1    0    5    8 o   76.303   1.4724   58.179   2.2435   60.158   3.2834   56.446   3.0727   77.516   2.1179   75.089   2.0460 2.426392 2.944736 
1 1 1    0    5    9 o  124.105   2.3639  154.116   5.8573  159.930   8.5945  149.073   8.0040  126.280   3.4030  121.930   3.2822 4.349457 4.727890 
1 1 1    0    5   10 o  114.820   2.7130  128.971   5.6905  124.440   6.7303  140.331   10.657  111.441   3.0196  118.198   4.5082 -6.757088 5.426028 
1 1 1    0    5   11 o  115.775   2.5454  135.109   5.1666  135.902   6.0134  132.874   10.097  116.500   2.5809  115.050   4.3881 1.449867 5.090833 
1 1 1    0    5   12 o  103.164   2.4556  103.601   4.6071   99.411   5.4255  114.431   8.7231   99.602   2.7236  106.725   4.0867 -7.122726 4.911136 
1 1 1    0    5   13 o   63.016   1.4975   40.137   1.6791   40.574   1.9733   38.990   3.1965   63.669   1.5497   62.363   2.5628 1.305618 2.994948 
1 1 1    0    5   14 o   62.843   1.5163   39.041   1.6404   38.537   1.8828   40.630   3.3420   62.046   1.5173   63.640   2.6257 -1.594582 3.032529 
1 1 1    0    5   15 o   32.519   1.2298   10.411   0.7053   10.208   0.8184   10.994   1.3900   31.932   1.2816   33.106   2.0993 -1.174103 2.459594 
1 1 1    0    5   16 o   20.904   1.4721   4.4816   0.4999   4.5436   0.5641   4.2548   1.0790   21.287   1.3249   20.520   2.6292 0.7675114 2.944134 
1 1 1    0    5   17 o   43.453   1.5054   0.0000   0.0000  ?   ?    18.984   1.3082  ?   ?    43.453   1.5054      ?      ? 
1 1 1    0    5   18 o   27.697   1.5041   0.0000   0.0000  ?   ?    7.7511   0.8331  ?   ?    27.697   1.5041      ?      ? 
1 1 1    0    5   19 o   5.0133   2.3129   0.0000   0.0000  ?   ?   -0.3902   0.5423  ?   ?    5.0133   2.3129      ?      ? 
1 1 1    0    5   20 o   7.0722   2.6761   0.0000   0.0000  ?   ?    0.4252   0.5192  ?   ?    7.0722   2.6761      ?      ? 
1 1 1    0    6    0 o   89.693   2.4088   80.109   4.3055   76.401   5.7989   84.663   6.4271   87.392   3.3178   91.994   3.4932 -4.602303 4.817661 
1 1 1    0    6    1 o  425.294   8.0893  1824.81   68.798  1842.56   98.223  1807.72   96.393  427.306   11.493  423.281   11.386 4.024384 16.17851 
1 1 1    0    6    2 o  285.691   5.4174  820.480   30.947  810.258   43.214  831.240   44.338  283.875   7.6114  287.507   7.7108 -3.631409 10.83472 
1 1 1    0    6    3 o  122.210   2.3153  149.533   5.6567  152.305   8.1462  146.951   7.8610  123.301   3.3034  121.118   3.2452 2.183090 4.630698 
1 1 1    0    6    4 o  227.412   4.3173  520.181   19.627  530.218   28.290  510.867   27.252  229.512   6.1630  225.312   6.0475 4.199829 8.634569 
1 1 1    0    6    5 o  199.813   7.6302  404.129   30.492  404.129   30.492  ?   ?   199.813   7.6302  ?   ?       ?      ? 
1 1 1    0    6    6 o   99.240   2.6755   98.714   5.3078   97.133   7.3740  100.413   7.6463   98.419   3.7462  100.061   3.8208 -1.642319 5.350960 
1 1 1    0    6    7 o   45.116   0.9556   20.290   0.8606   21.676   1.2642   19.092   1.1749   46.547   1.3580   43.685   1.3448 2.862175 1.911183 
1 1 1    0    6    8 o   30.732   0.8523   9.2885   0.5190   11.214   0.7910   7.8332   0.6877   33.481   1.1812   27.983   1.2288 5.498606 1.704505 
1 1 1    0    6    9 o   50.814   1.4810   0.0000   0.0000  ?   ?    25.833   1.5051  ?   ?    50.814   1.4810      ?      ? 
1 1 1    0    6   10 o   82.736   1.6045   68.491   2.6538   69.524   3.8226   67.529   3.6872   83.337   2.2935   82.134   2.2446 1.202576 3.209085 
1 1 1    0    6   11 o   70.459   1.6275   48.327   1.9313   47.205   2.1894   52.264   4.1001   68.687   1.5938   72.231   2.8382 -3.544060 3.255060 
1 1 1    0    6   12 o   98.113   2.1780   96.967   3.7395   97.441   4.3470   95.617   7.3337   98.643   2.2034   97.584   3.7576 1.058327 4.356024 
1 1 1    0    6   13 o   41.331   1.2457   17.215   0.9208   17.356   1.0848   16.852   1.7421   41.647   1.3023   41.015   2.1238 0.6316528 2.491307 
1 1 1    0    6   14 o   51.647   1.3470   27.574   1.2771   29.031   1.5507   24.501   2.2515   53.854   1.4397   49.439   2.2770 4.415203 2.693983 
1 1 1    0    6   15 o   37.554   1.2318   14.150   0.8063   14.165   0.9344   14.107   1.5955   37.613   1.2422   37.494   2.1276 0.1191635 2.463685 
1 1 1    0    6   16 o   50.305   1.3177   25.335   1.1675   25.215   1.3590   25.671   2.2815   50.143   1.3551   50.466   2.2604 -0.3231201 2.635500 
1 1 1    0    6   17 o   22.609   2.2532   4.7846   0.9453   6.5261   1.7855   4.1063   1.1143   25.149   3.5498   20.069   2.7761 5.079433 4.506431 
1 1 1    0    6   18 o   12.298   2.9877   0.0000   0.0000  ?   ?    1.6425   0.7286  ?   ?    12.298   2.9877      ?      ? 
1 1 1    0    6   19 o   8.5493   2.8970   0.0000   0.0000  ?   ?    0.7535   0.5905  ?   ?    8.5493   2.8970      ?      ? 
1 1 1    0    6   20 o   8.5590   2.8632   0.0000   0.0000  ?   ?    0.7730   0.5768  ?   ?    8.5590   2.8632      ?      ? 
1 1 1    0    7    1 o  159.671   3.0247  252.090   9.5582  233.572   12.479  278.374   14.867  152.686   4.0865  166.657   4.4605 -13.97118 6.049382 
1 1 1    0    7    2 o   92.846   2.1635   86.280   3.7841   86.489   6.5694   86.176   4.6293   92.907   3.5355   92.785   2.4946 0.1218567 4.326982 
1 1 1    0    7    3 o  101.266   2.7269  101.474   5.4670  112.018   8.4910   94.008   7.1450  105.690   4.0170   96.843   3.6890 8.846809 5.453847 
1 1 1    0    7    4 o  172.561   3.2723  298.892   11.291  302.823   16.177  295.159   15.766  173.663   4.6577  171.460   4.5975 2.202744 6.544549 
1 1 1    0    7    5 o  207.886   4.8356  439.989   19.192  424.552   32.058  448.612   23.959  204.698   7.8306  211.073   5.6756 -6.374786 9.671119 
1 1 1    0    7    6 o  108.745   2.0726  115.990   4.4337  105.743   5.6844  131.908   7.0847  102.751   2.7661  114.739   3.0873 -11.98814 4.145204 
1 1 1    0    7    7 o  123.623   2.3511  153.219   5.8109  150.852   8.0866  155.745   8.3557  122.639   3.2969  124.606   3.3529 -1.966705 4.702260 
1 1 1    0    7    8 o  132.013   2.5100  174.469   6.6173  180.729   9.6816  168.980   9.0654  134.225   3.6065  129.801   3.4920 4.423462 5.020049 
1 1 1    0    7    9 o  141.677   2.6919  201.330   7.6276  201.062   10.777  201.600   10.797  141.582   3.8059  141.771   3.8079 -0.1891174 5.383784 
1 1 1    0    7   10 o  116.488   2.2292  135.244   5.1726  128.485   6.9481  143.647   7.7472  113.246   3.0677  119.729   3.2353 -6.483330 4.458472 
1 1 1    0    7   11 o  172.730   3.2889  298.147   11.307  282.258   15.118  318.317   17.033  167.568   4.5109  177.891   4.7875 -10.32349 6.577853 
1 1 1    0    7   12 o   74.477   1.6862   56.526   2.2524   57.794   2.6680   53.378   4.2022   75.987   1.7556   72.967   2.8795 3.019226 3.372490 
1 1 1    0    7   13 o   10.610   2.3997   1.1341   0.6123   1.5626   0.7409   0.2111   1.0874   12.237   3.0376   8.9825   3.7159 3.254205 4.799457 
1 1 1    0    7   14 o   65.885   1.5704   43.547   1.8164   43.583   2.1129   43.445   3.5555   65.976   1.6013   65.794   2.7020 0.1817322 3.140823 
1 1 1    0    7   15 o   19.513   1.7941   3.4180   0.6144   3.0332   0.6994   4.7190   1.2860   17.386   2.0115   21.640   2.9714 -4.254686 3.588232 
1 1 1    0    7   16 o   38.437   1.2233   14.288   0.7860   13.852   0.8870   15.880   1.6960   37.175   1.1930   39.699   2.1361 -2.524582 2.446686 
1 1 1    0    7   17 o   13.266   2.1878   2.1175   0.5869   2.7159   0.7117   0.8457   1.0376   16.368   2.1740   10.164   3.7974 6.204483 4.375661 
1 1 1    0    7   18 o   10.973   3.0147   0.9447   0.8368   1.1307   1.7295   0.8878   0.9562   12.037   4.7940   9.9100   3.6567 2.126584 6.029408 
1 1 1    0    7   19 o   8.5956   2.9644   0.0000   0.0000  ?   ?    0.7523   0.6191  ?   ?    8.5956   2.9644      ?      ? 
1 1 1    0    7   20 o   6.5454   2.7681   0.0000   0.0000  ?   ?    0.1203   0.6251  ?   ?    6.5454   2.7681      ?      ? 
1 1 1    0    8    1 o   43.328   1.7708   18.783   1.5345   18.783   1.5345  ?   ?    43.328   1.7708  ?   ?       ?      ? 
1 1 1    0    8    2 o  156.107   3.6312  244.630   10.675  245.355   18.542  244.270   13.056  156.160   5.9368  156.054   4.1830 0.1059723 7.262422 
1 1 1    0    8    3 o  117.338   2.2282  137.927   5.2291  138.360   7.4154  137.498   7.3748  117.521   3.1549  117.155   3.1475 0.3663788 4.456469 
1 1 1    0    8    4 o  253.671   4.8353  649.849   24.531  652.416   34.813  647.317   34.572  254.165   6.8485  253.177   6.8277 0.9875183 9.670548 
1 1 1    0    8    5 o  131.686   3.0515  175.512   7.6773  169.078   12.808  179.120   9.5914  129.711   4.9370  133.662   3.5879 -3.950745 6.103076 
1 1 1    0    8    6 o   79.885   1.5409   63.846   2.4609   65.203   3.5429   62.582   3.4209   80.704   2.1950   79.066   2.1633 1.637375 3.081870 
1 1 1    0    8    7 o  101.402   1.9386  102.146   3.9049   95.880   5.1725  110.450   5.9546   97.825   2.6437  104.980   2.8361 -7.154694 3.877177 
1 1 1    0    8    8 o   75.514   1.4680   57.085   2.2168   56.722   3.1079   57.460   3.1628   75.271   2.0645   75.757   2.0875 -0.4867706 2.935905 
1 1 1    0    8    9 o   71.146   1.9929   50.661   2.8358   50.661   2.8358  ?   ?    71.146   1.9929  ?   ?       ?      ? 
1 1 1    0    8   10 f  115.355   2.2049  132.740   5.0690  126.521   6.8313  140.359   7.5615  112.368   3.0397  118.342   3.1948 -5.973373 4.409815 
1 1 1    0    8   11 o   72.666   1.4398   52.681   2.0875   50.392   2.8358   55.390   3.0841   70.950   1.9984   74.383   2.0731 -3.432274 2.879505 
1 1 1    0    8   12 o  136.058   2.6041  184.107   7.0309  172.038   9.2716  200.440   10.786  130.886   3.5418  141.229   3.8185 -10.34308 5.208260 
1 1 1    0    8   13 o   43.990   1.3556   18.555   1.1093   17.272   1.3221   21.608   2.0389   41.539   1.5913   46.442   2.1951 -4.902267 2.711266 
1 1 1    0    8   14 o   79.182   1.9610   60.952   2.8277   58.274   3.3310   67.860   5.3502   76.234   2.1847   82.130   3.2572 -5.895912 3.922018 
1 1 1    0    8   15 o   37.912   1.2899   13.503   0.8307   12.755   0.9390   16.193   1.7814   35.683   1.3157   40.140   2.2190 -4.456879 2.579772 
1 1 1    0    8   16 o   38.876   1.2541   14.739   0.8187   14.364   0.9268   16.072   1.7471   37.845   1.2245   39.906   2.1890 -2.061165 2.508189 
1 1 1    0    8   17 o   12.263   1.9210   2.1491   0.4277   2.5805   0.4731   0.2199   1.0004   16.008   1.4777   8.5177   3.5464 7.490053 3.841928 
1 1 1    0    9    1 o  194.486   3.6898  379.342   14.331  367.863   19.641  392.412   20.958  191.360   5.1319  197.612   5.3029 -6.251465 7.379560 
1 1 1    0    9    2 o  120.559   2.2934  142.485   5.4361  129.725   6.9600  162.447   8.7052  113.799   3.0580  127.318   3.4187 -13.51849 4.586799 
1 1 1    0    9    3 o  162.744   3.0895  265.792   10.053  261.691   14.000  270.156   14.444  161.454   4.3356  164.034   4.4026 -2.580597 6.179021 
1 1 1    0    9    4 o   42.377   1.1285   17.368   0.8655   16.615   1.0152   19.374   1.6564   40.755   1.2455   44.000   1.8823 -3.244999 2.257063 
1 1 1    0    9    5 o   60.784   1.7032   36.483   2.0497   33.636   2.6785   40.506   3.1841   57.965   2.3105   63.603   2.5031 -5.638336 3.406438 
1 1 1    0    9    6 o   55.811   2.2740   0.0000   0.0000  ?   ?    31.192   2.5383  ?   ?    55.811   2.2740      ?      ? 
1 1 1    0    9    7 o  104.494   2.8284  109.042   5.8876  115.638   8.8129  103.725   7.9124  107.323   4.1058  101.665   3.8914 5.658287 5.656885 
1 1 1    0    9    8 o   65.555   1.8400   43.036   2.4122   42.486   3.3884   43.600   3.4348   65.131   2.6012   65.979   2.6030 -0.8482666 3.679903 
1 1 1    0    9    9 o  127.108   4.8507   0.0000   0.0000  ?   ?   162.394   12.331  ?   ?   127.108   4.8507      ?      ? 
1 1 1    0    9   10 o   49.759   2.1797   0.0000   0.0000  ?   ?    24.783   2.1692  ?   ?    49.759   2.1797      ?      ? 
1 1 1    0    9   11 o   33.709   1.2334   10.353   0.7163   9.4867   0.8109   13.430   1.5280   30.793   1.3167   36.625   2.0860 -5.832067 2.466824 
1 1 1    0    9   12 o   64.944   1.9669   41.897   2.5240   44.776   3.9361   39.887   3.2894   66.810   2.9457   63.079   2.6073 3.731567 3.933898 
1 1 1    0    9   13 o   51.526   1.8662   26.679   1.8902   26.336   2.9496   26.918   2.4622   51.230   2.8788   51.821   2.3757 -0.5914268 3.732453 
1 1 1    0    9   14 o   75.263   2.2760   56.219   3.4021   49.665   4.5116   64.859   5.1800   70.249   3.2112   80.276   3.2264 -10.02692 4.552049 
1 1 1    0    9   15 o   26.263   1.3943   6.9138   0.7324   6.9138   0.7324  ?   ?    26.263   1.3943  ?   ?       ?      ? 
1 1 1    0    9   16 o   19.105   1.7961   3.6775   0.6863   3.6775   0.6863  ?   ?    19.105   1.7961  ?   ?       ?      ? 
1 1 1    0    9   17 f   17.451   1.7220   2.6539   0.4591   2.4373   0.4984   3.8680   1.1802   15.543   1.6033   19.360   3.0481 -3.816352 3.444070 
1 1 1    0    9   18 o   8.3200   2.6986  -0.5006   0.8817  -0.8327   1.8183  -0.3986   1.0082   9.3785   4.2890   7.2615   3.2763 2.116981 5.397168 
1 1 1    0    9   19 o   10.383   2.8730   0.9411   0.7534   1.0719   1.6382   0.9060   0.8485   11.254   4.5942   9.5109   3.4511 1.743206 5.746065 
1 1 1    0   10    0 o  210.792   5.6671  440.786   23.623  407.533   30.758  488.607   36.885  201.297   7.6400  220.286   8.3721 -18.98883 11.33416 
1 1 1    0   10    1 o  116.573   2.2175  135.679   5.1555  130.089   6.9837  142.374   7.6429  113.949   3.0644  119.197   3.2060 -5.248436 4.434944 
1 1 1    0   10    2 o  136.079   2.5845  185.073   7.0153  177.604   9.5121  193.980   10.388  133.087   3.5736  139.070   3.7347 -5.983109 5.169052 
1 1 1    0   10    3 o  157.934   3.0080  239.612   9.1770  211.962   11.342  292.043   15.618  145.355   3.9013  170.513   4.5796 -25.15878 6.016075 
1 1 1    0   10    4 o  204.073   3.8780  417.649   15.789  401.423   21.445  436.858   23.333  199.784   5.3670  208.362   5.5991 -8.578842 7.755989 
1 1 1    0   10    5 o   47.841   1.0205   22.526   0.9642   20.705   1.2496   25.204   1.5156   45.493   1.3734   50.190   1.5098 -4.696873 2.041055 
1 1 1    0   10    6 o  121.362   2.3154  145.800   5.5619  135.234   7.2647  160.766   8.6458  116.133   3.1277  126.590   3.4149 -10.45644 4.630795 
1 1 1    0   10    7 o  100.037   1.9193   99.410   3.8139   93.380   5.0520  107.400   5.8157   96.547   2.6163  103.527   2.8088 -6.980110 3.838541 
1 1 1    0   10    8 o   70.277   1.4080   48.772   1.9585   45.171   2.5576   53.879   3.0454   67.184   1.9034   73.369   2.0754 -6.185631 2.816089 
1 1 1    0   10    9 o  106.880   2.0522  114.408   4.3865  115.429   6.2524  113.418   6.1556  107.349   2.9122  106.411   2.8923 0.9379883 4.104424 
1 1 1    0   10   10 o   62.882   1.3068   39.389   1.6389   42.008   2.4312   37.208   2.2188   64.788   1.8763   60.976   1.8194 3.812088 2.613586 
1 1 1    0   10   11 o  106.925   2.0671  113.944   4.4011  121.489   6.6094  107.934   5.8993  110.080   3.0021  103.771   2.8424 6.308945 4.134244 
1 1 1    0   10   12 o   60.800   1.3291   36.991   1.6156   35.793   2.2524   38.260   2.3186   59.787   1.8837   61.813   1.8755 -2.026077 2.658180 
1 1 1    0   10   13 o   91.636   2.5437   83.794   4.6277   79.248   6.1207   89.862   7.0707   88.780   3.4471   94.493   3.7414 -5.712898 5.087339 
1 1 1    0   10   14 o   48.491   1.7812   23.564   1.7275   23.564   1.7275  ?   ?    48.491   1.7812  ?   ?       ?      ? 
1 1 1    0   10   15 o   21.170   1.7844   3.6074   0.6493   2.8676   0.7262   6.5570   1.4500   16.879   2.1511   25.461   2.8476 -8.582123 3.568755 
1 1 1    0   10   16 o   25.330   2.1937   6.2636   1.0622   7.6091   1.8548   5.6071   1.2956   27.199   3.4096   23.461   2.7613 3.738638 4.387486 
1 1 1    0   10   17 o   18.829   1.6100   2.9697   0.4936   2.5801   0.5428   4.8304   1.1861   15.978   1.6986   21.680   2.7355 -5.702390 3.219937 
1 1 1    0   10   18 o   24.274   1.3825   5.1453   0.6057   4.0989   0.6967   8.3858   1.2260   20.039   1.7384   28.509   2.1502 -8.470314 2.765043 
1 1 1    0   10   19 o   14.439   2.9773   2.6535   0.8522   2.1002   1.8607   2.8004   0.9586   13.186   5.0435   15.692   3.1655 -2.506158 5.954604 
1 1 1    0   11    1 f  107.516   2.0495  115.449   4.3963  111.027   5.9708  120.684   6.4970  105.279   2.8357  109.753   2.9598 -4.474419 4.099006 
1 1 1    0   11    2 o   77.907   1.5068   60.256   2.3328   56.658   3.0954   64.987   3.5492   75.239   2.0570   80.574   2.2024 -5.335747 3.013663 
1 1 1    0   11    3 o  113.765   2.1662  129.557   4.9256  132.596   7.1205  126.768   6.8207  115.041   3.0948  112.488   3.0317 2.552261 4.332346 
1 1 1    0   11    4 o  168.036   3.1978  276.585   10.535  250.400   13.396  319.033   17.056  157.919   4.2415  178.154   4.7869 -20.23448 6.395675 
1 1 1    0   11    5 o  109.086   2.0876  115.257   4.4333  103.028   5.5537  136.737   7.3605  101.398   2.7386  116.774   3.1516 -15.37646 4.175230 
1 1 1    0   11    6 o  186.578   3.5477  350.078   13.237  354.142   18.923  346.184   18.522  187.633   5.0426  185.524   4.9918 2.109222 7.095459 
1 1 1    0   11    7 o   96.264   1.8562   92.467   3.5622   88.658   4.8124   97.083   5.2980   94.084   2.5575   98.445   2.6908 -4.360481 3.712319 
1 1 1    0   11    8 o   72.811   1.4557   52.717   2.1087   49.904   2.8137   56.322   3.1848   70.611   1.9924   75.010   2.1229 -4.398651 2.911451 
1 1 1    0   11    9 o  159.304   3.0335  254.436   9.6540  247.586   13.279  262.116   14.060  157.042   4.2278  161.566   4.3513 -4.523941 6.066972 
1 1 1    0   11   10 o  163.137   3.1156  264.524   10.077  246.396   13.242  289.469   15.533  156.603   4.2277  169.672   4.5774 -13.06853 6.231106 
1 1 1    0   11   11 o   82.881   2.3201   65.482   3.6907   57.618   4.5178   81.259   6.3992   75.799   2.9801   89.963   3.5566 -14.16350 4.640103 
1 1 1    0   11   12 o  128.085   3.4826  164.826   8.9215  164.826   8.9215  ?   ?   128.085   3.4826  ?   ?       ?      ? 
1 1 1    0   11   13 o   41.896   1.2410   17.541   1.0387   18.496   1.5107   16.685   1.4305   42.975   1.7577   40.818   1.7524 2.157639 2.481955 
1 1 1    0   11   14 o  108.986   2.6210  120.752   5.4046  117.835   9.2275  122.275   6.6680  107.786   4.2805  110.186   3.0258 -2.400093 5.241922 
1 1 1    0   11   15 o   46.806   1.4279   21.512   1.2554   20.555   1.5170   23.592   2.2366   45.239   1.6766   48.373   2.3119 -3.133419 2.855815 
1 1 1    0   11   16 o   25.523   1.5704   6.3455   0.7279   6.0278   0.8550   7.1821   1.3875   24.463   1.7476   26.584   2.6097 -2.121492 3.140824 
1 1 1    0   11   17 o   24.254   2.6439   6.2707   1.0963   6.4023   2.1234   6.2228   1.2802   23.921   4.6026   24.588   2.6032 -0.6675224 5.287802 
1 1 1    0   11   18 o   12.257   2.1628   1.3684   0.4131   1.2302   0.4486   2.1379   1.0586   10.751   2.1625   13.763   3.7462 -3.011681 4.325550 
1 1 1    0   11   19 o   9.7856   2.7841   0.8222   0.8314  -0.0185   1.5915   1.1378   0.9750   9.2997   4.1591   10.272   3.7023 -0.9717875 5.568226 
1 1 1    0   12    0 o  202.494   5.4404  412.219   22.023  405.058   30.604  419.911   31.718  200.682   7.6249  204.307   7.7623 -3.624969 10.88081 
1 1 1    0   12    1 o   52.024   1.0839   26.908   1.1210   25.630   1.4920   28.565   1.6988   50.616   1.4739   53.433   1.5896 -2.817234 2.167793 
1 1 1    0   12    2 o  163.334   3.1026  267.814   10.134  265.836   14.222  269.855   14.444  162.724   4.3701  163.944   4.4052 -1.220078 6.205106 
1 1 1    0   12    3 f  103.243   1.9758  106.254   4.0638  101.161   5.4639  112.559   6.0793  100.493   2.7185  105.993   2.8678 -5.500031 3.951553 
1 1 1    0   12    4 o   84.106   1.6287   70.763   2.7371   69.180   3.7724   72.523   3.9773   83.116   2.2694   85.097   2.3369 -1.980911 3.257483 
1 1 1    0   12    5 o  135.982   2.5883  185.523   7.0391  186.051   9.9749  184.999   9.9349  136.175   3.6625  135.790   3.6582 0.3849792 5.176542 
1 1 1    0   12    6 o  201.264   3.8340  407.039   15.395  391.153   20.908  425.850   22.752  197.023   5.3061  205.506   5.5356 -8.483551 7.667970 
1 1 1    0   12    7 o  236.498   4.5050  562.963   21.276  545.451   29.130  582.984   31.147  232.598   6.2620  240.399   6.4783 -7.800949 9.010015 
1 1 1    0   12    8 o  136.046   2.6006  184.314   7.0394  173.930   9.3949  197.605   10.630  131.717   3.5663  140.374   3.7861 -8.656174 5.201296 
1 1 1    0   12    9 o  178.369   4.8199  320.642   17.173  311.916   23.589  330.483   25.049  175.816   6.7083  180.921   6.9227 -5.104248 9.639779 
1 1 1    0   12   10 o   46.317   1.5276   20.573   1.2430   19.656   1.4314   23.384   2.5062   44.319   1.6149   48.314   2.5936 -3.994884 3.055282 
1 1 1    0   12   11 f  111.884   2.1640  124.668   4.8143  117.498   6.4058  133.975   7.2980  108.227   2.9594  115.542   3.1582 -7.314865 4.328049 
1 1 1    0   12   12 o  148.746   2.8512  222.346   8.4724  215.985   11.649  229.489   12.345  146.504   3.9756  150.987   4.0880 -4.483612 5.702414 
1 1 1    0   12   13 o   62.692   1.3598   39.224   1.6994   37.494   2.2944   41.327   2.5295   61.170   1.8754   64.214   1.9696 -3.044205 2.719626 
1 1 1    0   12   14 o   56.914   1.3370   32.146   1.5120   29.447   2.0039   35.713   2.3040   54.176   1.8494   59.652   1.9312 -5.476543 2.673942 
1 1 1    0   12   15 o   30.556   1.2750   9.3682   0.7777   8.5854   1.0742   10.230   1.1272   29.215   1.8385   31.898   1.7669 -2.682953 2.549929 
1 1 1    0   12   16 o   34.471   1.3813   11.396   0.8152   10.861   0.9267   13.229   1.7143   32.862   1.4100   36.080   2.3757 -3.218632 2.762591 
1 1 1    0   12   17 o   15.093   2.2130   2.2364   0.5745   1.9899   0.6589   3.0183   1.1734   13.681   2.5009   16.505   3.6518 -2.823573 4.426095 
1 1 1    0   12   18 o   11.885   3.1233   1.4572   0.9295   1.7236   1.7165   1.3467   1.1056   12.621   4.8393   11.150   3.9500 1.471178 6.246663 
1 1 1    0   12   19 o   8.4380   2.5761   0.1196   0.8250  -1.4404   1.5655   0.7194   0.9707   7.6993   3.6744   9.1768   3.6115 -1.477550 5.152102 
1 1 1    0   13    1 o   66.622   1.3278   44.404   1.7684   43.869   2.4586   44.977   2.5456   66.206   1.8568   67.037   1.8986 -0.8301086 2.655623 
1 1 1    0   13    2 o  119.947   2.2878  144.070   5.4827  140.392   7.5521  148.169   7.9725  118.334   3.1910  121.559   3.2793 -3.224457 4.575598 
1 1 1    0   13    3 o  218.607   4.1697  482.355   18.226  489.257   26.139  475.825   25.425  220.114   5.9377  217.100   5.8556 3.013428 8.339367 
1 1 1    0   13    4 o   64.825   1.6127   41.054   1.9111   39.638   2.2615   44.590   3.5740   62.933   1.7967   66.716   2.6785 -3.782654 3.225345 
1 1 1    0   13    5 o   86.195   1.6752   74.399   2.8879   75.034   4.1011   73.775   4.0673   86.559   2.3689   85.830   2.3694 0.7290268 3.350492 
1 1 1    0   13    6 o  228.320   4.3542  521.811   19.773  491.941   26.342  560.360   29.925  220.948   5.9611  235.692   6.3483 -14.74400 8.708383 
1 1 1    0   13    7 o  122.773   3.3305  150.313   8.1269  141.724   10.793  161.559   12.350  118.775   4.5436  126.771   4.8709 -7.996208 6.661073 
1 1 1    0   13    8 o  115.247   2.2166  133.072   5.1083  134.881   7.3037  131.339   7.1474  116.013   3.1478  114.481   3.1216 1.531425 4.433194 
1 1 1    0   13    9 o   53.606   1.2278   28.705   1.3136   27.971   1.7917   29.557   1.9316   52.867   1.6946   54.344   1.7772 -1.476665 2.455595 
1 1 1    0   13   10 o   98.645   1.9235   96.993   3.7787   92.171   5.0691  103.024   5.6688   95.906   2.6427  101.383   2.7957 -5.476837 3.847099 
1 1 1    0   13   11 o  121.898   2.3512  147.347   5.6750  136.766   7.4217  162.244   8.8060  116.717   3.1793  127.078   3.4648 -10.36091 4.702469 
1 1 1    0   13   12 o   71.070   1.4952   50.398   2.1202   53.747   3.1336   47.572   2.8793   73.236   2.1394   68.904   2.0894 4.332130 2.990422 
1 1 1    0   13   13 o   37.079   1.3395   13.690   0.9832   13.180   1.2908   14.395   1.5175   36.267   1.7796   37.892   2.0024 -1.624393 2.678928 
1 1 1    0   13   14 o   38.481   1.2758   14.722   0.9748   13.731   1.2882   16.051   1.4910   36.985   1.7415   39.976   1.8649 -2.991352 2.551622 
1 1 1    0   13   15 o   31.143   1.2977   9.6662   0.8024   8.9360   1.0596   10.648   1.2285   29.786   1.7787   32.499   1.8900 -2.712860 2.595324 
1 1 1    0   13   16 o   23.100   1.4537   5.4304   0.6687   5.6678   0.9178   5.1616   0.9764   23.658   1.9397   22.543   2.1657 1.115854 2.907363 
1 1 1    0   13   17 o   21.622   1.6820   4.5661   0.6267   4.3349   0.7148   5.3348   1.3034   20.653   1.7306   22.590   2.8848 -1.937876 3.364033 
1 1 1    0   13   18 o   19.475   1.6800   3.1696   0.5281   2.6960   0.5784   5.5452   1.2953   16.195   1.7857   22.756   2.8462 -6.560415 3.359947 
1 1 1    0   13   19 o   7.3694   2.1386   0.3496   0.3947   0.3746   0.4271   0.2033   1.0342   6.5562   2.4389   8.1826   3.5138 -1.626407 4.277278 
1 1 1    0   14    0 o   76.356   2.1163   58.376   3.2318   58.701   4.5704   58.051   4.5704   76.569   2.9845   76.143   3.0012 0.4255295 4.232565 
1 1 1    0   14    1 o   60.699   1.2518   34.355   1.4429   29.468   1.7400   45.114   2.5818   54.265   1.6032   67.132   1.9229 -12.86694 2.503592 
1 1 1    0   14    2 o   66.726   1.3442   43.636   1.7658   39.650   2.2678   49.772   2.8139   62.941   1.8016   70.512   1.9953 -7.570930 2.688315 
1 1 1    0   14    3 o   88.771   1.7221   78.712   3.0512   75.935   4.1595   81.947   4.4896   87.082   2.3883   90.459   2.4816 -3.376495 3.444108 
1 1 1    0   14    4 o   20.376   1.9870   4.8265   0.6816   2.0992   1.0156   7.0614   0.9193   14.189   3.5774   26.563   1.7305 -12.37437 3.973935 
1 1 1    0   14    5 o  227.070   6.1671  524.439   28.005  520.479   39.299  528.524   39.918  226.215   8.6862  227.925   8.7568 -1.710434 12.33416 
1 1 1    0   14    6 f  258.007   4.9321  670.638   25.389  644.011   34.489  702.138   37.512  252.490   6.8298  263.524   7.1174 -11.03397 9.864296 
1 1 1    0   14    7 o  240.658   5.6628  581.656   25.378  573.406   30.637  599.696   45.302  238.495   6.4229  242.821   9.3283 -4.325882 11.32568 
1 1 1    0   14    8 o   24.367   1.5292   5.8967   0.7369   5.6518   0.9637   6.2415   1.1435   23.764   2.0276   24.970   2.2897 -1.206148 3.058442 
1 1 1    0   14    9 o   45.585   1.2069   20.061   1.0790   17.120   1.3720   24.829   1.7471   41.362   1.6585   49.808   1.7539 -8.446144 2.413858 
1 1 1    0   14   10 o   58.260   1.3318   33.830   1.5459   32.333   2.0802   35.676   2.3102   56.829   1.8302   59.691   1.9351 -2.861958 2.663524 
1 1 1    0   14   11 o   26.810   1.6193   7.1099   0.8578   6.6486   1.1154   7.7777   1.3421   25.762   2.1649   27.858   2.4088 -2.095882 3.238680 
1 1 1    0   14   12 o   18.841   2.2691   3.6407   0.8313   3.8241   1.1357   3.4290   1.2202   19.515   2.9097   18.167   3.4826 1.348890 4.538176 
1 1 1    0   14   13 o   64.239   1.4355   41.041   1.8334   38.316   2.4372   44.593   2.7828   61.809   1.9715   66.668   2.0871 -4.859089 2.871022 
1 1 1    0   14   14 o   19.385   2.0128   3.7961   0.7754   3.7396   1.0363   3.8679   1.1688   19.234   2.6940   19.536   2.9914 -0.3027363 4.025634 
1 1 1    0   14   15 o   49.768   1.2508   24.932   1.2440   24.367   1.7190   25.554   1.8027   49.180   1.7476   50.356   1.7899 -1.175228 2.501616 
1 1 1    0   14   16 o   14.774   2.2297   2.4062   0.6473   2.9896   0.8646   1.6622   0.9765   17.089   2.5298   12.458   3.6725 4.630507 4.459465 
1 1 1    0   14   17 o   22.957   1.7981   5.2055   0.7222   4.9105   0.8295   6.1300   1.4683   21.897   1.8941   24.016   3.0569 -2.119247 3.596121 
1 1 1    0   14   18 o   7.3773   2.2503   0.1001   0.5038   0.0373   0.5670   0.3357   1.0985   6.0740   2.6048   8.6805   3.6703 -2.606491 4.500646 
1 1 1    0   15    1 o   67.099   1.9458   42.662   2.5040   37.164   3.0597   53.812   4.3569   60.918   2.5114   73.281   2.9727 -12.36380 3.891556 
1 1 1    0   15    2 o  192.876   5.2304  376.729   20.165  384.944   29.121  369.163   27.949  194.868   7.4721  190.883   7.3209 3.984528 10.46076 
1 1 1    0   15    3 o   24.774   1.2113   6.0826   0.5971   5.5326   0.7976   6.7838   0.9006   23.512   1.6962   26.035   1.7296 -2.522865 2.422576 
1 1 1    0   15    4 o  216.314   4.1210  467.844   17.722  440.738   23.563  503.148   26.891  209.208   5.6315  223.420   6.0181 -14.21196 8.242044 
1 1 1    0   15    5 o  201.724   3.8513  403.035   15.347  370.805   19.911  450.207   24.088  192.007   5.1849  211.442   5.6961 -19.43518 7.702545 
1 1 1    0   15    6 o   42.991   1.1743   18.456   1.0075   20.259   1.4575   16.805   1.3943   44.999   1.6195   40.983   1.7010 4.016010 2.348659 
1 1 1    0   15    7 o  116.897   2.7999  132.576   5.9008  127.041   6.9062  147.541   11.356  112.603   3.0666  121.191   4.6854 -8.588348 5.599708 
1 1 1    0   15    8 o  139.838   2.6783  195.176   7.4569  185.294   9.9932  207.591   11.201  135.882   3.6772  143.794   3.8950 -7.912109 5.356505 
1 1 1    0   15    9 o   89.091   1.7704   79.329   3.1480   76.716   4.2906   82.376   4.6330   87.509   2.4515   90.673   2.5548 -3.163849 3.540755 
1 1 1    0   15   10 o   45.626   1.2931   20.692   1.1717   19.645   1.5520   22.079   1.7866   44.297   1.7518   46.956   1.9025 -2.658749 2.586147 
1 1 1    0   15   11 o   37.426   1.3781   13.993   1.0270   13.661   1.3818   14.404   1.5350   36.932   1.8708   37.919   2.0240 -0.9867516 2.756180 
1 1 1    0   15   12 o   57.834   1.3716   33.133   1.5724   30.792   2.0639   36.372   2.4274   55.432   1.8617   60.235   2.0149 -4.802704 2.743281 
1 1 1    0   15   13 o   62.381   1.4430   39.034   1.7989   41.322   2.5866   36.892   2.5034   64.152   2.0160   60.609   2.0652 3.542850 2.886080 
1 1 1    0   15   14 o   16.533   2.4635   2.9004   0.7870   3.0294   1.0695   2.7480   1.1622   16.982   3.2655   16.083   3.6894 0.8981514 4.926961 
1 1 1    0   15   15 o   18.122   2.1006   3.4567   0.7315   3.9699   1.0098   2.8902   1.0611   19.757   2.5556   16.487   3.3346 3.270355 4.201250 
1 1 1    0   15   16 o   21.497   1.7119   4.9024   0.7110   5.8136   0.9581   3.7858   1.0606   23.884   2.0057   19.110   2.7749 4.773754 3.423894 
1 1 1    0   15   17 o   24.378   1.7220   6.1347   0.8003   6.0372   0.9899   6.3188   1.3600   24.237   2.0421   24.519   2.7733 -0.2815018 3.444061 
1 1 1    0   15   18 f   20.791   1.5410   4.3727   0.6027   4.0441   0.7263   5.0996   1.0803   19.738   1.8398   21.844   2.4727 -2.105816 3.082078 
1 1 1    0   16    0 o  148.423   4.0020  221.159   11.877  224.221   17.013  218.248   16.589  149.421   5.6930  147.425   5.6263 1.996078 8.004066 
1 1 1    0   16    1 o   35.875   1.3578   13.371   0.8889   14.175   1.0769   11.650   1.5747   37.640   1.4304   34.110   2.3084 3.530758 2.715643 
1 1 1    0   16    2 o  177.819   4.8123  317.602   17.032  300.838   22.784  338.837   25.643  172.588   6.6007  183.050   7.0045 -10.46187 9.624573 
1 1 1    0   16    3 o   80.159   2.2369   63.875   3.5656   59.877   4.7437   69.067   5.4059   77.304   3.0682   83.015   3.2560 -5.710640 4.473882 
1 1 1    0   16    4 o   62.268   2.6910   38.835   3.3512   38.835   3.3512  ?   ?    62.268   2.6910  ?   ?       ?      ? 
1 1 1    0   16    5 o   97.628   2.3578   93.361   4.2242  100.939   7.8381   90.259   5.0148  100.317   3.9067   94.939   2.6411 5.377617 4.715668 
1 1 1    0   16    6 o  121.745   2.3463  147.214   5.6727  137.859   7.5039  159.689   8.6657  117.284   3.1990  126.207   3.4331 -8.923714 4.692557 
1 1 1    0   16    7 o   94.910   2.3260   88.883   4.0524   86.777   4.8223   93.946   7.4761   93.075   2.5905   96.744   3.8639 -3.668663 4.651914 
1 1 1    0   16    8 o  155.088   2.9689  240.684   9.1785  229.995   12.389  253.688   13.665  151.306   4.0941  158.870   4.3007 -7.564331 5.937841 
1 1 1    0   16    9 o  159.727   3.0630  254.664   9.7205  239.249   12.887  275.012   14.806  154.203   4.1785  165.252   4.4798 -11.04846 6.126038 
1 1 1    0   16   10 o  101.176   1.9971  102.494   4.0351   99.509   5.5291  105.896   5.9022   99.608   2.7754  102.744   2.8723 -3.136185 3.994136 
1 1 1    0   16   11 o   81.838   1.6930   66.557   2.7518   62.408   3.6419   72.078   4.2010   78.900   2.3079   84.776   2.4777 -5.876083 3.386060 
1 1 1    0   16   12 o   43.167   1.3735   18.350   1.1744   16.287   1.5372   21.242   1.8202   40.307   1.9069   46.026   1.9773 -5.719467 2.746976 
1 1 1    0   16   13 o   42.878   1.6080   18.402   1.3102   18.161   1.6131   18.870   2.2459   42.513   1.8972   43.243   2.5969 -0.7302361 3.216072 
1 1 1    0   16   14 o   18.951   2.3899   3.7075   0.8695   2.5702   1.1665   5.1297   1.3044   15.474   3.7934   22.429   2.9079 -6.955300 4.779727 
1 1 1    0   16   15 o   29.502   2.1550   9.1465   1.1993   9.5524   1.4906   8.4013   2.0197   30.608   2.4350   28.396   3.5564 2.211855 4.310087 
1 1 1    0   16   16 o   25.513   1.5165   6.7233   0.7674   7.4434   1.0634   5.9408   1.1085   26.998   1.9693   24.028   2.3068 2.970831 3.033073 
1 1 1    0   16   17 o   13.601   2.4197   2.0987   0.6543   1.9153   0.8698   2.3376   0.9930   12.954   3.3375   14.248   3.5044 -1.294211 4.839375 
1 1 1    0   16   18 o   8.8669   2.5105   0.3967   0.6383   0.0407   0.7625   1.2300   1.1666   6.9276   2.9967   10.806   4.0287 -3.878603 5.021044 
1 1 1    0   17    1 o  122.185   2.3442  148.480   5.6941  139.727   7.5692  159.891   8.6427  118.078   3.2051  126.292   3.4217 -8.213860 4.688385 
1 1 1    0   17    2 o  152.650   2.9101  233.304   8.8672  225.163   12.093  242.770   13.040  149.788   4.0369  155.512   4.1927 -5.724487 5.820189 
1 1 1    0   17    3 o  147.427   2.8157  216.697   8.2602  204.985   11.033  231.636   12.461  142.939   3.8593  151.915   4.1012 -8.976044 5.631468 
1 1 1    0   17    4 o  174.906   3.3364  306.821   11.659  298.415   16.051  316.211   16.964  172.383   4.6555  177.429   4.7805 -5.045578 6.672838 
1 1 1    0   17    5 o   51.878   1.2941   26.962   1.3400   27.446   1.8472   26.425   1.9468   52.371   1.7636   51.385   1.8943 0.9855843 2.588204 
1 1 1    0   17    6 o   45.423   1.2989   20.476   1.1700   19.403   1.5412   21.935   1.7975   44.033   1.7501   46.814   1.9198 -2.780949 2.597805 
1 1 1    0   17    7 o  177.237   4.7936  316.036   16.992  316.036   16.992  ?   ?   177.237   4.7936  ?   ?       ?      ? 
1 1 1    0   17    8 o  112.332   4.3703   0.0000   0.0000  ?   ?   126.963   9.8185  ?   ?   112.332   4.3703      ?      ? 
1 1 1    0   17    9 o   54.050   2.6501   0.0000   0.0000  ?   ?    29.295   2.8648  ?   ?    54.050   2.6501      ?      ? 
1 1 1    0   17   10 o   67.384   2.1126   45.351   2.8331   47.840   4.2641   43.384   3.7906   69.022   3.0889   65.747   2.8828 3.275352 4.225156 
1 1 1    0   17   11 o   78.859   2.3522   62.598   3.7099   62.105   5.2388   63.095   5.2543   78.546   3.3349   79.173   3.3183 -0.6262970 4.704484 
1 1 1    0   17   12 o   16.211   3.5865   2.6690   1.3274   1.7889   1.9745   3.3946   1.7929   14.488   5.2640   17.933   4.8726 -3.444902 7.172981 
1 1 1    0   17   13 o   40.039   3.7247   0.0000   0.0000  ?   ?    16.379   2.9827  ?   ?    40.039   3.7247      ?      ? 
1 1 1    0   17   14 o   21.121   2.0948   4.7550   0.8304   5.3771   1.0920   3.9019   1.2787   23.035   2.3703   19.207   3.4545 3.827707 4.189522 
1 1 1    0   17   15 o   9.9934   2.7403   0.7332   0.7825   0.8431   1.0671   0.6053   1.1509   10.168   3.8396   9.8193   3.9108 0.3482733 5.480572 
1 1 1    0   17   16 o   23.507   2.7440   6.2945   1.0682   5.7958   2.1033   6.4679   1.2401   22.081   4.8922   24.932   2.4869 -2.850567 5.488006 
1 1 1    0   17   17 o   15.731   2.3157   2.7612   0.6992   2.4887   0.9186   3.1366   1.0781   14.842   3.1862   16.619   3.3611 -1.776949 4.631308 
1 1 1    0   17   18 o   8.0535   2.3374   0.4175   0.5985   0.3366   0.7936   0.5240   0.9114   7.6594   3.1719   8.4475   3.4341 -0.7880464 4.674821 
1 1 1    0   18    0 o  255.996   6.9055  660.820   35.316  643.017   48.582  680.769   51.429  252.380   9.6248  259.611   9.9050 -7.230774 13.81107 
1 1 1    0   18    1 o  124.634   2.3950  154.809   5.9435  146.907   7.9650  164.737   8.9279  121.074   3.2893  128.194   3.4822 -7.120102 4.790095 
1 1 1    0   18    2 o  145.000   2.7721  210.880   8.0392  210.948   11.369  210.812   11.370  145.023   3.9196  144.977   3.9212 0.4673767E-01 5.544287 
1 1 1    0   18    3 o  155.595   2.9722  241.095   9.1920  226.845   12.210  259.738   13.965  150.349   4.0605  160.841   4.3414 -10.49117 5.944329 
1 1 1    0   18    4 o  158.875   3.0369  249.691   9.5407  230.547   12.419  277.255   14.903  151.580   4.0967  166.171   4.4842 -14.59117 6.073755 
1 1 1    0   18    5 o  137.929   2.6495  190.226   7.2888  182.316   9.8753  199.691   10.803  134.801   3.6629  141.057   3.8292 -6.255432 5.299057 
1 1 1    0   18    6 o  109.862   2.1405  120.384   4.6846  114.660   6.2963  127.482   7.0111  106.958   2.9434  112.766   3.1087 -5.807526 4.281056 
1 1 1    0   18    7 o  139.007   3.2878  193.225   8.5533  198.166   15.116  190.899   10.374  140.147   5.3930  137.867   3.7622 2.280106 6.575612 
1 1 1    0   18    8 o  140.407   2.7035  198.204   7.5914  199.944   10.812  196.511   10.661  141.013   3.8336  139.801   3.8130 1.211777 5.407042 
1 1 1    0   18    9 o  146.081   2.8157  214.129   8.2082  206.257   11.171  223.367   12.101  143.189   3.9009  148.973   4.0614 -5.783813 5.631332 
1 1 1    0   18   10 o  121.714   2.3775  147.306   5.7379  137.166   7.5430  161.232   8.8397  116.823   3.2284  126.604   3.4911 -9.780632 4.755009 
1 1 1    0   18   11 o   14.601   3.8441   1.6369   1.3934   1.5583   1.6465   1.8350   2.6151   13.434   4.8142   15.769   5.9943 -2.334705 7.688191 
1 1 1    0   18   12 o   42.015   1.4144   17.763   1.1840   17.974   1.6115   17.516   1.7453   42.296   1.9050   41.734   2.0910 0.5618591 2.828719 
1 1 1    0   18   13 o   35.900   2.0012   13.321   1.3923   12.136   2.2060   14.106   1.7949   34.469   3.2000   37.332   2.4040 -2.863213 4.002409 
1 1 1    0   18   14 o   12.025   2.8949   1.3450   0.9071   2.1673   1.2048   0.2687   1.3783   14.176   4.0476   9.8740   4.1399 4.302384 5.789833 
1 1 1    0   18   15 o   27.634   2.6513   8.5905   1.3018   7.3245   2.2428   9.2337   1.5986   25.433   4.5760   29.835   2.6790 -4.402521 5.302551 
1 1 1    0   18   16 o   22.166   2.6695   5.4144   0.9710   5.5483   1.9959   5.3729   1.1114   21.618   4.7455   22.714   2.4464 -1.096403 5.338949 
1 1 1    0   18   17 o   6.8129   2.2128  -0.5575   0.6933  -0.9102   0.9360  -0.1287   1.0320   6.0632   2.8727   7.5625   3.3665 -1.499335 4.425583 
1 1 1    0   19    1 o  232.778   4.4391  546.227   20.662  539.360   28.844  553.464   29.611  231.289   6.2354  234.267   6.3200 -2.978363 8.878245 
1 1 1    0   19    2 o  142.519   2.7308  203.154   7.7668  195.598   10.571  212.018   11.450  139.655   3.7846  145.382   3.9377 -5.726624 5.461617 
1 1 1    0   19    3 o   82.298   1.6816   67.373   2.7565   72.639   4.1327   63.153   3.6997   85.174   2.4260   79.422   2.3292 5.752075 3.363125 
1 1 1    0   19    4 o   64.561   1.4505   41.017   1.8513   37.322   2.4060   46.381   2.8986   61.060   1.9702   68.063   2.1293 -7.002354 2.901006 
1 1 1    0   19    5 f  202.129   3.8650  410.430   15.584  393.641   21.142  430.404   23.061  197.652   5.3483  206.606   5.5810 -8.953964 7.729903 
1 1 1    0   19    6 o  126.799   2.4526  159.340   6.1582  147.880   8.0557  175.453   9.5522  121.402   3.3178  132.195   3.6129 -10.79328 4.905190 
1 1 1    0   19    7 o   43.107   1.7781   17.695   1.4740   22.038   2.5442   15.501   1.8083   46.882   2.7134   39.333   2.2988 7.549141 3.556286 
1 1 1    0   19    8 o   40.624   1.5313   16.572   1.2314   16.820   1.6354   16.248   1.8712   40.981   1.9953   40.267   2.3235 0.7134781 3.062656 
1 1 1    0   19    9 o   67.092   2.2108   45.056   2.9412   44.033   3.8928   46.416   4.4900   66.225   2.9390   67.958   3.3035 -1.732529 4.421649 
1 1 1    0   19   10 o   56.475   1.4436   31.847   1.6261   35.348   2.3783   28.775   2.2282   59.380   2.0026   53.570   2.0798 5.809959 2.887164 
1 1 1    0   19   11 o   22.626   2.5012   5.4803   1.0570   6.5501   1.4113   4.1138   1.5951   25.499   2.7673   19.753   4.1673 5.746336 5.002468 
1 1 1    0   19   12 o   54.754   1.4418   29.433   1.5478   26.692   1.9683   33.873   2.5053   51.518   1.9103   57.990   2.1601 -6.472462 2.883646 
1 1 1    0   19   13 o   46.701   1.4083   21.746   1.3017   20.248   1.7006   23.866   2.0228   44.803   1.8979   48.599   2.0811 -3.796398 2.816584 
1 1 1    0   19   14 o   16.763   3.2437   2.5261   1.1562   5.3100   2.0148   1.1594   1.4117   21.814   4.7503   11.712   4.4182 10.10200 6.487382 
1 1 1    0   19   15 o   22.395   2.7452   5.7075   1.0901   4.9572   1.9272   6.0605   1.3219   20.668   4.7577   24.122   2.7400 -3.454037 5.490348 
1 1 1    0   19   16 o   10.273   3.0711   0.1665   0.9933   1.7344   1.9000  -0.4232   1.1652   12.871   5.0566   7.6756   3.4869 5.195144 6.142236 
1 1 1    0   19   17 o   10.960   2.8230   0.9170   0.7991   0.2353   0.9682   2.3737   1.4154   8.0719   3.4308   13.848   4.4840 -5.775904 5.645961 
1 1 1    0   20    0 o  236.708   6.4053  562.513   30.169  531.928   40.289  601.552   45.519  229.506   8.7774  243.909   9.3311 -14.40326 12.81057 
1 1 1    0   20    1 o   89.969   1.8250   81.036   3.2826   82.803   4.7229   79.385   4.5657   90.916   2.5974   89.022   2.5644 1.894295 3.649980 
1 1 1    0   20    2 o   64.717   1.4773   41.937   1.9118   42.332   2.6874   41.532   2.7201   65.027   2.0664   64.408   2.1116 0.6187897 2.954503 
1 1 1    0   20    3 o   32.485   1.9989   10.319   1.2056   9.9133   1.4428   11.257   2.1946   31.464   2.2928   33.505   3.2749 -2.041563 3.997751 
1 1 1    0   20    4 o  228.339   4.3723  524.209   19.884  498.200   26.694  556.632   29.804  222.077   6.0100  234.601   6.3521 -12.52405 8.744692 
1 1 1    0   20    5 o  134.353   2.5966  180.270   6.9466  171.118   9.3136  191.745   10.429  130.548   3.5671  138.158   3.7742 -7.610809 5.193133 
1 1 1    0   20    6 o   80.074   2.3596   0.0000   0.0000  ?   ?    64.250   3.7789  ?   ?    80.074   2.3596      ?      ? 
1 1 1    0   20    7 o   54.805   2.1481   29.829   2.3063   28.667   2.9505   31.656   3.6978   53.463   2.7594   56.147   3.2930 -2.683693 4.296270 
1 1 1    0   20    8 o   82.610   1.7484   67.596   2.8621   62.667   3.7525   74.452   4.4256   79.062   2.3731   86.158   2.5683 -7.095848 3.496837 
1 1 1    0   20    9 o  109.987   2.1813  120.437   4.7607  112.669   6.2776  130.953   7.3038  105.877   2.9646  114.097   3.2007 -8.220337 4.362694 
1 1 1    0   20   10 o  100.916   2.0305  102.471   4.0962  101.784   5.6972  103.207   5.8935  100.574   2.8323  101.257   2.9101 -0.6834335 4.060921 
1 1 1    0   20   11 o   72.607   1.5915   52.075   2.2760   47.643   2.9280   58.840   3.6176   68.806   2.1277   76.408   2.3673 -7.602158 3.182962 
1 1 1    0   20   12 o   38.513   1.5646   15.007   1.1812   15.074   1.5285   14.908   1.8613   38.661   1.9768   38.365   2.4258 0.2956924 3.129231 
1 1 1    0   20   13 o   21.162   2.4312   4.8939   0.9597   5.6734   1.2604   3.8188   1.4803   23.570   2.6738   18.754   4.0612 4.816351 4.862326 
1 1 1    0   20   14 o   25.202   2.5164   6.6211   1.2145   7.1512   2.0637   6.3402   1.5022   25.769   4.0042   24.636   3.0488 1.132254 5.032787 
1 1 1    0   20   15 o   32.051   2.1188   11.136   1.2620   10.057   2.1664   11.690   1.5526   30.488   3.5529   33.614   2.3094 -3.125914 4.237512 
1 1 1    0   20   16 o   9.0312   2.8954  -0.1683   1.0624  -0.6987   1.9696   0.0494   1.2617   9.4555   4.3796   8.6069   3.7885 0.8485489 5.790833 
1 1 1    0   20   17 o   16.934   2.5708   3.5027   0.8445   3.7510   1.1581   3.2208   1.2340   17.811   3.3737   16.058   3.8799 1.752588 5.141541 
1 1 1    0   21    1 o   51.761   1.4622   26.156   1.4871   23.487   1.8994   30.381   2.3904   48.438   1.9607   55.083   2.1698 -6.645256 2.924417 
1 1 1    0   21    2 o   78.678   1.6646   61.993   2.6191   63.043   3.7277   60.968   3.6808   79.337   2.3493   78.019   2.3589 1.317230 3.329206 
1 1 1    0   21    3 o   89.374   2.2233   81.120   3.8041   83.764   4.7803   76.556   6.2816   91.426   2.6143   87.322   3.5968 4.104263 4.446531 
1 1 1    0   21    4 o   90.095   2.6269   81.345   4.7212   78.753   6.4116   84.415   6.9779   88.542   3.6207   91.648   3.8069 -3.106178 5.253744 
1 1 1    0   21    5 o   35.702   2.5040   12.943   1.7200   13.331   2.1738   12.294   2.8128   36.450   2.9820   34.955   4.0235 1.494286 5.008020 
1 1 1    0   21    6 o   23.133   2.5023   5.3194   1.1485   4.9486   1.5135   5.8228   1.7636   22.196   3.4093   24.069   3.6636 -1.872797 5.004544 
1 1 1    0   21    7 o   50.982   1.8554   25.825   1.8535   27.268   2.9669   24.902   2.3737   52.124   2.8460   49.839   2.3814 2.285465 3.710884 
1 1 1    0   21    8 o   42.803   1.5947   18.379   1.3602   18.459   1.8486   18.284   2.0085   42.911   2.1540   42.696   2.3521 0.2149734 3.189341 
1 1 1    0   21    9 o   54.265   1.5451   29.050   1.6603   26.152   2.1697   33.146   2.5792   51.058   2.1247   57.471   2.2439 -6.412521 3.090219 
1 1 1    0   21   10 o   80.347   1.7095   64.615   2.7314   61.612   3.6409   68.480   4.1309   78.245   2.3266   82.449   2.5052 -4.203926 3.418918 
1 1 1    0   21   11 o   51.970   1.4377   26.870   1.4768   25.212   1.9226   29.256   2.3063   50.058   1.9204   53.883   2.1401 -3.825619 2.875373 
1 1 1    0   21   12 o   31.808   1.9614   10.317   1.1718   10.345   1.4321   10.261   2.0383   31.972   2.2396   31.644   3.2207 0.3287430 3.922818 
1 1 1    0   21   13 o   35.395   1.5333   12.433   1.0677   11.137   1.3678   14.454   1.7081   33.119   2.0650   37.672   2.2671 -4.553024 3.066588 
1 1 1    0   21   14 o   24.576   2.7045   6.6164   1.2274   6.4952   2.0668   6.6825   1.5255   23.923   4.4852   25.228   3.0234 -1.304726 5.409043 
1 1 1    0   21   15 o   13.642   3.4846   1.7812   1.1616   3.6297   2.1249   0.9933   1.3873   16.562   5.4956   10.722   4.2860 5.839861 6.969292 
1 1 1    0   21   16 o   9.6489   3.0447  -0.0837   1.1090   0.8550   1.9878  -0.5079   1.3363   11.289   4.8602   8.0090   3.6686 3.279737 6.089366 
1 1 1    0   22    0 o   96.929   3.8772   0.0000   0.0000  ?   ?    94.194   7.5163  ?   ?    96.929   3.8772      ?      ? 
1 1 1    0   22    1 o  197.954   5.4408  390.367   21.133  354.000   26.928  448.689   34.100  186.474   7.2202  209.435   8.1410 -22.96027 10.88152 
1 1 1    0   22    2 o  145.536   5.6844   0.0000   0.0000  ?   ?   214.257   16.546  ?   ?   145.536   5.6844      ?      ? 
1 1 1    0   22    3 o   18.512   3.1311   3.7479   1.2389   5.3258   1.6236   1.5485   1.9169   23.024   3.5259   14.001   5.1752 9.023146 6.262193 
1 1 1    0   22    4 o   37.491   1.8424   14.325   1.3505   15.420   1.7764   12.825   2.0788   39.228   2.2641   35.753   2.9072 3.475925 3.684841 
1 1 1    0   22    5 o   60.078   1.5501   35.176   1.8279   31.360   2.3283   41.305   2.9512   55.953   2.0806   64.203   2.2983 -8.249596 3.100175 
1 1 1    0   22    6 o  122.411   2.4067  150.616   5.8910  149.597   8.2429  151.680   8.4224  121.993   3.3784  122.830   3.4285 -0.8368225 4.813334 
1 1 1    0   22    7 o   50.006   1.6424   24.673   1.6218   22.698   2.1022   27.576   2.5491   47.581   2.2091   52.430   2.4309 -4.849705 3.284732 
1 1 1    0   22    8 o   33.537   1.9853   11.492   1.3067   12.587   1.7446   10.094   1.9721   35.405   2.4637   31.668   3.1137 3.737415 3.970510 
1 1 1    0   22    9 o   11.289   3.2426   0.5569   1.1202   0.5495   1.4226   0.5689   1.8172   10.721   4.3174   11.856   4.8392 -1.135224 6.485216 
1 1 1    0   22   10 o   18.395   3.0358   3.6542   1.0805   3.8560   1.3871   3.3427   1.7232   19.118   3.7618   17.673   4.7659 1.445028 6.071640 
1 1 1    0   22   11 o   21.047   2.5185   4.5493   1.0304   4.1222   1.3428   5.1608   1.6068   19.726   3.5313   22.367   3.5918 -2.640888 5.036979 
1 1 1    0   22   12 o   26.186   2.0264   6.9222   1.0466   6.3838   1.3524   7.7260   1.6524   24.974   2.7077   27.398   3.0155 -2.424665 4.052741 
1 1 1    0   22   13 o   8.8941   2.7081  -0.0920   0.9179   0.6378   1.1880  -1.1732   1.4460   9.8920   3.9612   7.8962   3.6939 1.995790 5.416260 
1 1 1    0   22   14 o   9.6150   2.6795  -0.0819   0.9685   1.7013   1.2495  -2.7648   1.5326   12.492   4.2142   6.7376   3.3106 5.754623 5.359035 
1 1 1    0   22   15 o   10.665   4.9219   0.0000   0.0000  ?   ?   -0.5084   2.4582  ?   ?    10.665   4.9219      ?      ? 
1 1 1    0   22   16 o   7.1522   2.4599  -1.9682   1.1007  -3.3791   1.8963  -1.2513   1.3518   7.1531   3.5431   7.1514   3.4133 0.1627445E-02 4.919767 
1 1 1    0   23    1 f   57.481   1.6637   33.128   1.9116   33.833   2.6815   32.400   2.7260   58.105   2.3074   56.857   2.3973 1.248577 3.327327 
1 1 1    0   23    2 o   70.001   1.6417   49.071   2.2973   51.214   3.2918   47.037   3.2076   71.491   2.3022   68.511   2.3409 2.979683 3.283339 
1 1 1    0   23    3 o  127.584   3.5433  163.317   8.9979  154.380   12.034  174.648   13.550  123.686   4.8648  131.482   5.1530 -7.796326 7.086562 
1 1 1    0   23    4 o  114.135   3.2094  130.742   7.2985  124.055   9.8185  139.001   10.911  110.914   4.4262  117.355   4.6486 -6.441025 6.418807 
1 1 1    0   23    5 o  100.583   2.8806  101.616   5.7812   97.288   7.8567  106.726   8.5375   98.270   3.9975  102.897   4.1486 -4.627037 5.761125 
1 1 1    0   23    6 o  115.867   4.6002  135.875   10.660  135.875   10.660  ?   ?   115.867   4.6002  ?   ?       ?      ? 
1 1 1    0   23    8 o   41.551   2.2767   17.353   1.8920   17.353   1.8920  ?   ?    41.551   2.2767  ?   ?       ?      ? 
1 1 1    0   23    9 o   14.658   3.4134   1.9269   1.1607   1.2037   1.4768   3.0953   1.8772   12.191   4.5353   17.126   5.1026 -4.935206 6.826822 
1 1 1    0   23   10 o   23.931   2.3058   5.7177   1.0837   5.1505   1.3828   6.6205   1.7446   22.461   3.0782   25.402   3.4340 -2.940792 4.611697 
1 1 1    0   23   11 o   13.698   3.2282   1.7576   1.0302   1.2097   1.3143   2.6307   1.6591   11.731   4.2914   15.665   4.8237 -3.933448 6.456355 
1 1 1    0   23   12 o   32.114   2.1840   10.508   1.3726   11.582   2.2202   9.8432   1.7464   33.327   3.3310   30.902   2.8257 2.425676 4.368059 
1 1 1    0   23   13 o   30.064   3.3166   10.110   1.6299   9.9856   1.8675   10.506   3.3389   30.800   3.0316   29.327   5.8999 1.473425 6.633173 
1 1 1    0   23   14 o   33.063   2.1741   12.188   1.3880   9.6360   2.0760   14.251   1.8664   29.432   3.5268   36.694   2.5433 -7.261368 4.348172 
1 1 1    0   23   15 o   12.096   3.3958   1.5753   1.2129   1.0827   2.1147   1.8168   1.4807   11.771   5.0386   12.422   4.5539 -0.6515331 6.791586 
1 1 1    0   24    0 o   70.501   2.4255   48.822   3.3763   43.848   4.3693   56.194   5.3193   66.140   3.3031   74.861   3.5528 -8.721291 4.851019 
1 1 1    0   24    1 o  100.050   2.0497   99.003   4.0555   91.323   5.2802  110.051   6.3327   95.403   2.7673  104.696   3.0243 -9.292885 4.099350 
1 1 1    0   24    2 o  113.975   2.2816  129.506   5.1677  122.135   6.8594  139.180   7.8583  110.273   3.1102  117.677   3.3389 -7.404182 4.563115 
1 1 1    0   24    3 o   45.149   1.8396   20.531   1.6525   22.785   2.3269   18.237   2.3472   47.667   2.4407   42.630   2.7530 5.037476 3.679142 
1 1 1    0   24    4 o  131.637   2.5934  168.624   6.6466  150.747   8.3282  199.985   11.031  122.414   3.4017  140.860   3.9155 -18.44549 5.186778 
1 1 1    0   24    5 o   57.654   1.6138   33.265   1.8502   32.614   2.4764   34.087   2.7835   57.026   2.1713   58.282   2.3880 -1.256184 3.227547 
1 1 1    0   24    6 o   63.188   1.6250   39.623   2.0332   37.056   2.6612   43.222   3.1513   60.768   2.1896   65.607   2.4017 -4.838383 3.249998 
1 1 1    0   24    7 o   29.681   2.4002   8.0554   1.3413   5.2479   1.6494   13.536   2.3046   22.755   3.6243   36.606   3.1479 -13.85035 4.800457 
1 1 1    0   24    8 o   32.310   2.1895   10.101   1.3755   8.6181   1.7164   12.763   2.2995   29.170   2.9421   35.449   3.2433 -6.279337 4.378945 
1 1 1    0   24    9 o   38.713   1.7599   14.822   1.3360   13.510   1.7007   16.936   2.1592   36.558   2.3260   40.867   2.6417 -4.309891 3.519791 
1 1 1    0   24   10 o   36.259   1.7242   13.315   1.2233   13.238   1.5731   13.432   1.9455   36.180   2.1740   36.338   2.6769 -0.1583290 3.448500 
1 1 1    0   24   11 o   20.244   3.6025   3.8203   1.3872   2.4984   1.6314   7.2719   2.6361   15.174   4.8041   25.314   5.3697 -10.14018 7.205096 
1 1 1    0   24   12 o   23.002   2.6222   5.3181   0.9988   4.9381   1.1318   6.6561   2.1237   21.824   2.5930   24.179   4.5585 -2.354750 5.244366 
1 1 1    0   24   13 o   31.604   2.4745   10.601   1.5436   8.5932   2.0383   13.300   2.3635   28.075   3.6301   35.133   3.3636 -7.058466 4.948915 
1 1 1    0   24   14 o   17.889   3.7456   4.3072   1.4354   4.8953   2.1163   3.8061   1.9535   18.991   5.3462   16.787   5.2473 2.203867 7.491123 
1 1 1    0   24   15 f   10.896   3.2751   0.9530   1.2493   0.1846   2.1206   1.3614   1.5461   10.464   4.7348   11.329   4.5262 -0.8647938 6.550171 
1 1 1    0   25    1 o   65.574   1.6840   40.737   2.1160   35.411   2.5825   51.619   3.6912   59.431   2.1727   71.718   2.5734 -12.28689 3.367976 
1 1 1    0   25    2 o   37.526   1.9769   14.016   1.4445   13.595   1.8309   14.709   2.3511   36.805   2.4873   38.247   3.0735 -1.442429 3.953859 
1 1 1    0   25    3 o   24.584   2.9735   5.8856   1.3896   4.1430   1.7706   8.6800   2.2422   19.839   4.5559   29.329   3.8224 -9.489700 5.947035 
1 1 1    0   25    4 o   77.079   1.7570   57.097   2.6194   50.334   3.2431   69.789   4.4429   70.820   2.2896   83.338   2.6656 -12.51807 3.513935 
1 1 1    0   25    5 o   45.402   1.7159   19.575   1.5045   16.598   1.8556   25.288   2.5706   40.653   2.2822   50.151   2.5629 -9.497318 3.431716 
1 1 1    0   25    6 o   18.744   3.3661   3.4986   1.2392   2.7190   1.5483   4.8877   2.0668   16.086   4.5873   21.402   4.9273 -5.315445 6.732112 
1 1 1    0   25    7 o   31.384   2.1969   9.5700   1.3354   8.4167   1.6568   11.709   2.2562   28.832   2.8732   33.936   3.3242 -5.103436 4.393813 
1 1 1    0   25    8 o   16.349   3.4788   2.8593   1.1995   3.0083   1.4717   2.5646   2.0699   16.719   4.3576   15.978   5.4240 0.7416182 6.957582 
1 1 1    0   25    9 o   36.140   2.6087   12.949   1.7291   12.192   2.0439   14.856   3.2429   34.559   2.9571   37.722   4.2985 -3.163280 5.217404 
1 1 1    0   25   10 o   16.992   3.0930   3.3443   1.0593   3.8830   1.3163   2.3542   1.7846   19.017   3.5920   14.967   5.0364 4.049691 6.186050 
1 1 1    0   25   11 o   37.228   1.7654   14.181   1.2661   13.850   1.5830   14.771   2.1094   36.778   2.1521   37.679   2.7992 -0.9005356 3.530838 
1 1 1    0   25   12 o   12.936   3.3266   1.6757   1.0823   1.3237   1.3534   2.3002   1.8027   11.628   4.3384   14.244   5.0440 -2.615692 6.653124 
1 1 1    0   25   13 o   11.084   3.1656   1.0293   1.0900   1.3333   1.3930   0.5494   1.7505   11.487   4.3726   10.682   4.5788 0.8050957 6.331229 
1 1 1    0   25   14 o   11.485   3.3798   1.1057   1.3036   0.3719   2.0760   1.5834   1.6750   10.852   4.8082   12.119   4.7512 -1.267299 6.759660 
1 1 1    0   26    0 o  125.471   3.5131  156.204   8.6978  144.014   11.251  174.308   13.711  119.542   4.7060  131.400   5.2174 -11.85755 7.026207 
1 1 1    0   26    1 o   98.905   2.0523   96.505   3.9940   88.519   5.1269  108.834   6.3702   93.835   2.7319  103.975   3.0633 -10.14042 4.104537 
1 1 1    0   26    2 o   79.942   1.8070   64.266   2.8802   64.765   3.9306   63.688   4.2326   80.294   2.4477   79.590   2.6590 0.7030411 3.614044 
1 1 1    0   26    3 o   57.997   1.6968   33.056   1.9272   30.384   2.4483   37.409   3.1250   55.004   2.2256   60.989   2.5619 -5.985630 3.393590 
1 1 1    0   26    4 o   51.557   1.6679   26.648   1.6963   26.196   2.2139   27.291   2.6396   51.053   2.1682   52.061   2.5351 -1.008293 3.335854 
1 1 1    0   26    5 o   29.070   2.3285   8.1595   1.2742   7.4252   1.5309   9.8150   2.2986   27.102   2.8245   31.039   3.7028 -3.937235 4.657097 
1 1 1    0   26    6 o   41.302   1.7055   16.860   1.3565   15.969   1.6835   18.509   2.2906   39.822   2.1138   42.783   2.6770 -2.960567 3.410904 
1 1 1    0   26    7 o   12.897   3.6632   0.8079   1.5456   2.0225   1.8081  -2.4879   2.9784   14.468   5.0585   11.326   5.2997 3.141684 7.326327 
1 1 1    0   26    8 o   9.1389   2.9741  -1.0743   1.1541  -1.2021   1.3951  -0.7973   2.0541   7.8396   3.6522   10.438   4.6949 -2.598557 5.948130 
1 1 1    0   26    9 o   55.066   1.5607   30.336   1.6841   28.563   2.1488   33.160   2.7113   53.082   2.0241   57.049   2.3763 -3.967163 3.121475 
1 1 1    0   26   10 o   11.834   3.2366   1.1670   1.0449   1.2709   1.2578   0.9354   1.8773   11.574   4.2016   12.094   4.9244 -0.5195522 6.473280 
1 1 1    0   26   11 o   18.994   3.3502   4.4839   1.2446   4.9687   1.4662   3.2337   2.3545   21.530   3.4050   16.458   5.7708 5.072304 6.700486 
1 1 1    0   26   12 o   14.041   3.3873   2.3027   1.1141   1.9264   1.4053   2.9392   1.8278   12.854   4.4629   15.227   5.0968 -2.373656 6.774632 
1 1 1    0   26   13 o   8.7553   2.8549  -0.5600   1.1523  -0.4893   1.5012  -0.6613   1.7978   8.4764   3.8850   9.0341   4.1844 -0.5577135 5.709892 
1 1 1    0   27    1 o   44.961   1.8713   19.080   1.6115   16.168   1.9634   25.090   2.8210   40.068   2.4501   49.855   2.8292 -9.787029 3.742658 
1 1 1    0   27    2 o   87.762   2.3647   75.622   3.7384   72.538   4.3761   83.951   7.1914   84.808   2.5800   90.716   3.9637 -5.908211 4.729403 
1 1 1    0   27    3 o   58.907   1.6920   34.346   1.9535   31.993   2.4898   38.113   3.1507   56.366   2.2086   61.447   2.5638 -5.080631 3.383902 
1 1 1    0   27    4 o   15.827   4.3506   1.5369   1.7448   1.0809   2.0070   2.9480   3.5307   13.114   5.1828   18.540   6.9893 -5.426008 8.701256 
1 1 1    0   27    6 o   20.238   3.1432   4.4200   1.1763   4.3995   1.4307   4.4628   2.0664   20.362   3.6449   20.113   5.1219 0.2497635 6.286437 
1 1 1    0   27    7 o   17.908   3.5273   3.3464   1.2384   3.0520   1.4907   4.0020   2.2245   16.769   4.3925   19.047   5.5203 -2.277601 7.054667 
1 1 1    0   27    8 o   10.952   3.2856   0.1721   1.1775  -0.1609   1.4290   0.8767   2.0783   9.2879   4.0603   12.616   5.1666 -3.328330 6.571116 
1 1 1    0   27    9 o   31.698   1.9391   9.7281   1.1863   7.9274   1.4626   13.192   2.0284   27.722   2.6379   35.674   2.8430 -7.951468 3.878271 
1 1 1    0   27   10 o   36.915   1.7578   13.499   1.2408   12.166   1.5155   16.209   2.1607   34.406   2.2024   39.425   2.7403 -5.018337 3.515673 
1 1 1    0   27   11 o   33.619   2.3302   12.368   1.5631   12.353   2.2858   12.382   2.1423   33.495   3.4122   33.743   3.1744 -0.2483978 4.660469 
1 1 1    0   27   12 o   8.4047   2.7425  -0.6890   1.0924  -0.0887   1.4380  -1.5081   1.6798   8.8581   3.9578   7.9513   3.7975 0.9068332 5.484974 
1 1 1    0   27   13 o   8.9120   2.8812  -0.4157   1.1491  -0.4126   1.5220  -0.4199   1.7526   8.6294   3.9374   9.1946   4.2073 -0.5652351 5.762366 
1 1 1    0   28    1 o   11.650   3.5435  -1.4464   1.8172   1.5218   2.1874  -8.0578   3.2646   14.229   5.4609   9.0706   4.5172 5.158210 7.087050 
1 1 1    0   28    2 o   8.1517   2.8765  -4.3802   1.5086  -3.6446   1.7121  -6.9346   3.1903   6.9588   3.4273   9.3447   4.6206 -2.385887 5.752951 
1 1 1    0   28    3 o   47.648   1.8507   20.551   1.6285   17.087   1.9082   29.839   3.1248   41.117   2.3204   54.179   2.8838 -13.06160 3.701435 
1 1 1    0   28    4 o   37.940   1.9275   14.234   1.3887   13.385   1.6926   15.982   2.4291   36.349   2.3282   39.530   3.0725 -3.180939 3.854967 
1 1 1    0   28    5 o   19.645   3.1631   4.6455   1.2219   5.7509   1.4910   2.3849   2.1321   23.702   3.1452   15.587   5.4890 8.115018 6.326231 
1 1 1    0   28    6 o   49.152   1.6342   23.833   1.5529   21.979   1.9302   27.236   2.6147   46.592   2.0714   51.711   2.5282 -5.118954 3.268397 
1 1 1    0   28    7 o   21.068   3.1858   4.5157   1.2258   3.8132   1.4646   6.1593   2.2402   18.672   4.0362   23.464   4.9301 -4.792149 6.371559 
1 1 1    0   28    8 o   12.208   3.3829   1.0831   1.1431   0.7471   1.3927   1.7770   2.0012   10.660   4.2805   13.756   5.2395 -3.095825 6.765733 
1 1 1    0   28    9 o   17.918   3.2896   3.8719   1.2111   4.5806   1.5640   2.8104   1.9142   20.220   4.0099   15.615   5.2159 4.605075 6.579132 
1 1 1    0   28   10 o   14.010   3.5427   2.0670   1.1934   1.5880   1.4459   3.0904   2.1136   12.247   4.4992   15.773   5.4736 -3.525486 7.085367 
1 1 1    0   28   11 o   23.543   2.8899   5.5598   1.2536   2.8775   1.5129   11.438   2.2395   15.161   4.5937   31.924   3.5076 -16.76314 5.779745 
1 1 1    0   28   12 f   11.439   3.2055   1.2203   1.1435   1.9301   1.5112   0.2695   1.7490   12.759   4.6081   10.118   4.4571 2.640261 6.410985 
1 1 1    0   29    1 o   11.523   3.2568   0.5677   1.2402   1.6438   1.5277  -1.5127   2.1241   13.164   4.6452   9.8823   4.5662 3.281775 6.513655 
1 1 1    0   29    2 o   22.674   4.9019   5.6256   2.1599   5.6256   2.1599  ?   ?    22.674   4.9019  ?   ?       ?      ? 
1 1 1    0   29    3 f   33.761   2.1180   11.003   1.3807   9.3274   1.7025   14.223   2.3601   30.254   2.8137   37.267   3.1664 -7.012960 4.235921 
1 1 1    0   29    4 o   35.363   2.7719   12.672   1.9116   11.431   2.4050   14.801   3.1501   33.190   3.6230   37.536   4.1962 -4.345024 5.543809 
1 1 1    0   29    5 o   24.371   3.9228   6.9464   1.8885   7.9990   2.4291   5.3378   3.0028   27.390   4.4343   21.352   6.4723 6.038202 7.845610 
1 1 1    0   29    6 o   29.438   3.0396   9.2505   1.7666   9.1068   2.3162   9.4503   2.7317   29.317   3.9503   29.560   4.6207 -0.2431622 6.079121 
1 1 1    0   29    7 o   36.478   2.9896   14.445   2.1652   13.470   2.8620   15.751   3.3110   35.170   4.0688   37.785   4.3813 -2.615452 5.979275 
1 1 1    0   29    8 o   11.347   3.6428  -1.5765   1.9946   1.1162   2.5962  -5.4554   3.1161   13.347   5.6427   9.3478   4.6087 3.998684 7.285650 
1 1 1    0   29    9 o   12.718   3.7261   1.2981   1.5182   1.7793   2.4344   0.9918   1.9423   13.631   5.5885   11.805   4.9298 1.826179 7.452144 
1 1 1    0   29   10 o   11.358   3.1934   1.0952   1.2014   2.0260   1.4251  -1.1923   2.2341   13.052   4.4978   9.6641   4.5345 3.388061 6.386844 
1 1 1    0   29   11 o   10.178   3.1429   0.2604   1.2778   1.3107   1.3728  -6.5539   3.4967   11.226   4.3217   9.1297   4.5646 2.096718 6.285864 
1 1 1    0   30    0 o   51.708   2.3311   27.214   2.3523   27.271   3.0170   27.126   3.7566   51.875   2.9080   51.542   3.6442 0.3328133 4.662287 
1 1 1    0   30    1 o   47.273   1.7348   22.578   1.5953   21.930   2.0203   23.651   2.6000   46.477   2.1735   48.069   2.7044 -1.591747 3.469581 
1 1 1    0   30    2 o   52.076   1.7888   26.754   1.7994   24.299   2.2298   31.337   3.0471   48.871   2.2813   55.282   2.7560 -6.410957 3.577675 
1 1 1    0   30    3 o   11.263   3.3912   0.3130   1.2546   0.2646   1.5084   0.4215   2.2599   10.206   4.3073   12.320   5.2391 -2.114087 6.782399 
1 1 1    0   30    4 o   72.766   1.7437   53.357   2.4925   50.042   3.1956   58.507   3.9827   70.044   2.2812   75.488   2.6380 -5.444206 3.487493 
1 1 1    0   30    5 o   25.495   2.8984   7.0724   1.2954   7.0061   1.5363   7.2355   2.4099   25.908   2.9649   25.082   4.9811 0.8260994 5.796725 
1 1 1    0   30    6 o   12.957   3.5844   1.4394   1.2811   1.3410   1.5555   1.6469   2.2589   12.143   4.6210   13.771   5.4806 -1.627536 7.168723 
1 1 1    0   30    7 o   11.866   3.4951   0.9464   1.3354   1.1484   1.6370   0.5446   2.3087   11.719   4.6652   12.012   5.2055 -0.2928419 6.990128 
1 1 1    0   30    8 o   23.470   3.2404   6.6842   1.4304   6.8186   1.7973   6.4520   2.3627   24.651   3.6455   22.289   5.3582 2.361757 6.480740 
1 1 1    0   30    9 o   11.520   3.5977   0.7752   1.4283   1.2138   1.5532  -1.6283   3.6359   11.342   4.5344   11.698   5.5868 -0.3562822 7.195386 
1 1 1    0   30   10 o   12.965   3.9706   1.4758   1.9211   2.2072   2.3233  -0.1056   3.4162   13.643   5.5078   12.288   5.7208 1.355883 7.941231 
1 1 1    0   31    1 o   21.945   3.2505   4.8712   1.2910   3.9534   1.5287   7.1539   2.4108   18.835   4.1689   25.054   4.9882 -6.218616 6.500939 
1 1 1    0   31    2 o   34.624   2.3188   11.876   1.5052   10.594   1.7985   14.874   2.7502   31.924   2.8169   37.325   3.6842 -5.401283 4.637687 
1 1 1    0   31    3 o   15.575   3.4669   2.9365   1.2787   3.6928   1.5224   1.1255   2.3558   18.017   4.2823   13.133   5.4535 4.883110 6.933848 
1 1 1    0   31    4 o   13.547   3.5984   1.8396   1.2986   2.1818   1.5460   1.0197   2.3930   14.053   4.6875   13.042   5.4609 1.011302 7.196825 
1 1 1    0   31    5 o   15.035   3.7993   2.3042   1.3187   1.8397   1.5405   3.5784   2.5513   13.069   4.6592   17.001   6.0026 -3.932588 7.598650 
1 1 1    0   31    6 o   12.047   3.4464   1.0317   1.3725   1.9568   1.6639  -0.9375   2.4276   13.425   4.8366   10.669   4.9110 2.756761 6.892837 
1 1 1    0   31    7 o   19.831   4.5214   5.5899   1.9449   5.5545   2.2530   5.6937   3.8525   20.675   5.3929   18.988   7.2588 1.687395 9.042854 
1 1 1    0   31    8 o   17.700   3.2569   4.4876   1.4470   6.3284   1.7745   0.8343   2.4999   23.414   3.7895   11.987   5.2981 11.42706 6.513793 
1 1 1    0   31    9 o   14.078   3.8262   2.2758   1.4402   1.6936   1.7569   3.4686   2.5147   12.410   4.8658   15.747   5.9062 -3.337631 7.652407 
1 1 1    0   32    0 o   14.071   4.2586   0.5944   2.0439   0.8414   2.4925   0.0874   3.5709   13.489   5.6057   14.654   6.4123 -1.165436 8.517127 
1 1 1    0   32    1 o   16.545   3.5938   3.5023   1.4716   4.6870   1.7489   0.6284   2.7239   20.133   4.4615   12.957   5.6352 7.175423 7.187500 
1 1 1    0   32    2 o   8.5721   2.8895  -1.9958   1.3801  -0.7589   1.6225  -5.2320   2.6244   8.8253   4.0424   8.3188   4.1299 0.5064182 5.779041 
1 1 1    0   32    3 o   10.219   3.2738  -0.6167   1.4741   0.4325   1.7703  -2.9890   2.6620   10.809   4.6180   9.6282   4.6418 1.180782 6.547636 
1 1 1    0   32    4 o   28.338   4.3008   9.6731   2.2405   8.2497   2.7005   12.817   4.0134   25.828   5.4026   30.848   6.6931 -5.019915 8.601509 
1 1 1    0   32    5 o   13.976   4.1733   1.7886   1.8057   1.4271   2.1026   2.8042   3.5245   12.544   5.1768   15.408   6.5472 -2.863981 8.346514 
1 1 1    0   32    6 o   10.756   3.3858   0.1941   1.4635   0.7948   1.7901  -1.0169   2.5416   11.056   4.6806   10.456   4.8936 0.6000509 6.771621 
1 1 1    0   32    7 o   25.114   3.2558   7.6022   1.5453   6.8673   1.9254   8.9324   2.5903   24.135   3.9887   26.093   5.1468 -1.957970 6.511518 
1 1 1    0   32    8 o   18.254   3.8187   4.6429   1.5223   5.1918   1.9892   3.8671   2.3648   19.986   4.9871   16.523   5.7844 3.463486 7.637417 
1 1 1    0   33    1 o   7.4182   3.7329  -6.3064   2.5018  -6.3064   2.5018  ?   ?    7.4182   3.7329  ?   ?       ?      ? 
1 1 1    0   33    2 o   28.205   3.1740   10.016   1.5489   11.221   1.9029   7.6501   2.6662   32.268   2.9485   24.142   5.6217 8.126696 6.348020 
1 1 1    0   33    3 o   17.578   4.0998   3.7647   1.5545   3.0359   1.8452   5.5467   2.8853   15.510   5.1210   19.645   6.4038 -4.135202 8.199630 
1 1 1    0   33    4 o   14.035   3.9152   2.2868   1.5486   2.0214   1.8910   2.8270   2.6982   13.197   5.0739   14.873   5.9640 -1.675941 7.830301 
1 1 1    0   33    5 o   16.209   3.9731   3.7059   1.5464   3.6208   1.9568   3.8476   2.5239   16.242   5.2736   16.176   5.9440 0.6597519E-01 7.946242 
1 1 1    0   33    6 o   11.510   3.5405   0.7367   1.5551   1.3980   2.0569  -0.1456   2.3760   12.213   5.0850   10.807   4.9280 1.405687 7.081072 
1 1 1    0   33    7 o   10.664   3.4050   0.3096   1.5397   0.5416   1.9921  -0.0348   2.4266   10.641   4.7130   10.688   4.9156 -0.4686928E-01 6.809937 
1 1 1    0   34    0 o   15.557   4.5649   1.7363   2.2629   0.7065   2.8335   3.5493   3.7597   13.355   5.7768   17.758   7.0697 -4.403626 9.129785 
1 1 1    0   34    1 f   11.627   3.7464   0.4871   1.6975   0.6259   1.9251   0.0019   3.5988   10.828   4.7234   12.425   5.8164 -1.596801 7.492781 
1 1 1    0   34    2 o   11.262   3.5338  -0.4500   1.5391  -1.9999   1.8703   2.8009   2.7087   8.0223   3.8733   14.502   5.9118 -6.479520 7.067626 
1 1 1    0   34    3 o   8.4658   2.9510  -3.2973   1.6351  -3.5082   2.0189  -2.8953   2.7876   7.4603   3.6857   9.4712   4.6096 -2.010857 5.901944 
1 1 1    0   34    4 o   14.948   4.3841   2.8710   2.0921   2.8444   2.5745   2.9227   3.5895   14.760   5.8584   15.135   6.5238 -0.3743753 8.768185 
1 1 1    0   34    5 o   13.399   4.1846   1.9446   2.1893   1.8433   2.8998   2.0788   3.3389   13.162   5.7686   13.637   6.0634 -0.4750204 8.369112 
1 1 1    0   35    1 o   10.785   3.5602  -0.5615   1.9205   0.4276   2.6330  -1.6860   2.8074   11.487   5.2245   10.083   4.8378 1.404379 7.120389 
1 1 1    0   35    2 o   9.8777   3.2908  -0.9903   1.5905  -1.9906   1.9889   0.7839   2.6488   8.1528   3.9465   11.603   5.2672 -3.449761 6.581656 
1 1 1    1    0    0 o   92.041   2.4796   85.086   4.5491   84.075   6.3559   86.148   6.5137   91.481   3.4849   92.602   3.5282 0.000000 0.000000 
1 1 1    1    0    1 o   94.200   2.5421   88.944   4.7816   88.944   4.7816  ?   ?    94.200   2.5421  ?   ?  0.000000 0.000000 
1 1 1    1    0    2 o  437.392   11.764  1924.18  102.746  1924.18  102.746  ?   ?   437.392   11.764  ?   ?  0.000000 0.000000 
1 1 1    1    0    3 o  353.859   13.527  1265.30   95.431  1265.30   95.431  ?   ?   353.859   13.527  ?   ?  0.000000 0.000000 
1 1 1    1    0    8 o   25.867   1.2229   6.7371   0.6296   6.7371   0.6296  ?   ?    25.867   1.2229  ?   ?  0.000000 0.000000 
1 1 1    1    0   11 o   71.406   2.0057   51.129   2.8594   51.129   2.8594  ?   ?    71.406   2.0057  ?   ?  0.000000 0.000000 
1 1 1    1    0   12 o   63.448   1.8287   40.376   2.3162   40.376   2.3162  ?   ?    63.448   1.8287  ?   ?  0.000000 0.000000 
1 1 1    1    0   14 o   23.854   2.0077   5.8153   0.9447   5.8153   0.9447  ?   ?    23.854   2.0077  ?   ?  0.000000 0.000000 
1 1 1    1    0   15 o   31.335   2.6089   10.048   1.6131   10.048   1.6131  ?   ?    31.335   2.6089  ?   ?  0.000000 0.000000 
1 1 1    1    0   16 o   32.911   1.5972   10.930   1.0460   10.930   1.0460  ?   ?    32.911   1.5972  ?   ?  0.000000 0.000000 
1 1 1    1    0   18 o   5.7802   3.3704   0.4383   0.6336   0.4383   0.6336  ?   ?    5.7802   3.3704  ?   ?  0.000000 0.000000 
1 1 1    1    0   19 o   8.9128   3.2577   1.0913   0.5336   1.0913   0.5336  ?   ?    8.9128   3.2577  ?   ?  0.000000 0.000000 
1 1 1    1    0   20 o   7.5223   3.1370   0.8270   0.4692   0.8270   0.4692  ?   ?    7.5223   3.1370  ?   ?  0.000000 0.000000 
1 1 1    1    1    0 o  288.273   5.4541  833.213   31.441  825.209   44.034  841.538   44.909  286.865   7.6751  289.681   7.7514 -2.816162 10.90826 
1 1 1    1    1    1 o  406.567   7.7167  1654.18   62.492  1753.09   93.588  1574.59   83.950  417.414   11.210  395.720   10.607 21.69424 15.43332 
1 1 1    1    1    2 o  265.786   5.0262  708.175   26.714  700.934   37.400  715.718   38.170  264.402   7.0725  267.169   7.1434 -2.766693 10.05232 
1 1 1    1    1    3 o  174.126   3.2920  303.602   11.463  306.646   16.374  300.677   16.053  174.981   4.6788  173.272   4.6322 1.708710 6.583961 
1 1 1    1    1    4 o  126.006   2.9260  159.528   6.9740  160.185   8.5788  158.248   11.975  126.446   3.3923  125.565   4.7686 0.8811951 5.852085 
1 1 1    1    1    5 o  142.548   3.1115  205.573   7.7801  207.415   9.0656  200.425   15.156  143.891   3.1502  141.206   5.3668 2.684952 6.223007 
1 1 1    1    1    6 o   36.263   1.0218   13.153   0.7411   13.153   0.7411  ?   ?    36.263   1.0218  ?   ?       ?      ? 
1 1 1    1    1    7 o   79.860   1.7780   64.335   2.4953   64.859   2.9096   62.878   4.8520   80.506   1.8070   79.214   3.0626 1.292290 3.555978 
1 1 1    1    1    8 o  152.467   3.3395  235.860   8.9363  238.119   10.420  229.574   17.378  154.078   3.3812  150.856   5.7599 3.222153 6.678979 
1 1 1    1    1    9 o  174.191   4.6905  305.071   16.341  305.071   16.341  ?   ?   174.191   4.6905  ?   ?       ?      ? 
1 1 1    1    1   11 o  178.318   4.7939   0.0000   0.0000  ?   ?   319.480   17.097  ?   ?   178.318   4.7939      ?      ? 
1 1 1    1    1   14 o   39.601   1.5981   15.701   1.2657   15.701   1.2657  ?   ?    39.601   1.5981  ?   ?       ?      ? 
1 1 1    1    1   15 o   85.200   2.3840   0.0000   0.0000  ?   ?    72.922   4.0623  ?   ?    85.200   2.3840      ?      ? 
1 1 1    1    1   16 o   15.719   2.0066   2.6334   0.5986   3.7095   0.8508   1.5780   0.8425   19.185   2.2173   12.253   3.3451 6.931476 4.013241 
1 1 1    1    1   18 o   23.779   1.0830   5.7438   0.5130   6.2983   0.7228   5.1811   0.7281   24.954   1.4483   22.603   1.6107 2.351358 2.166076 
1 1 1    1    1   19 o   22.733   0.9544   5.2541   0.4338   5.3166   0.6091   5.1898   0.6179   22.875   1.3314   22.591   1.3677 0.2842884 1.908719 
1 1 1    1    1   20 o   7.7900   1.7969   0.6395   0.3260   0.7542   0.4354   0.4931   0.4918   8.3285   2.4516   7.2515   2.6278 1.077059 3.593805 
1 1 1    1    2    0 o  301.539   5.7042  909.020   34.309  952.808   50.811  872.326   46.513  308.170   8.2439  294.909   7.8860 13.26129 11.40838 
1 1 1    1    2    2 o  145.570   2.7527  211.577   7.9994  204.296   10.920  220.009   11.751  142.876   3.8215  148.264   3.9630 -5.388275 5.505373 
1 1 1    1    2    3 o  182.083   3.4426  332.118   12.536  334.275   17.841  330.015   17.619  182.666   4.8834  181.501   4.8538 1.165573 6.885278 
1 1 1    1    2    5 o  123.442   2.3437  152.362   5.7765  147.350   7.8986  158.124   8.4695  121.269   3.2567  125.616   3.3712 -4.346634 4.687299 
1 1 1    1    2    6 o  163.168   3.5760  266.959   11.670  266.959   11.670  ?   ?   163.168   3.5760  ?   ?       ?      ? 
1 1 1    1    2    7 o  123.743   2.7428  151.480   5.7742  149.568   6.5920  157.784   11.969  122.198   2.6973  125.289   4.7766 -3.091789 5.485541 
1 1 1    1    2    8 o  205.138   5.5224  424.108   22.657  424.108   22.657  ?   ?   205.138   5.5224  ?   ?       ?      ? 
1 1 1    1    2    9 o   88.702   1.9431   81.193   3.1495   85.030   3.8049   72.842   5.6133   92.165   2.0642   85.238   3.2927 6.927124 3.886195 
1 1 1    1    2   10 o   85.795   2.0302   74.367   3.3374   76.020   4.1856   71.481   5.5297   87.137   2.4017   84.452   3.2739 2.685303 4.060368 
1 1 1    1    2   11 o   51.795   2.2413   0.0000   0.0000  ?   ?    26.856   2.3217  ?   ?    51.795   2.2413      ?      ? 
1 1 1    1    2   13 o   84.423   1.6625   69.861   2.7612   80.002   4.4134   63.340   3.5394   89.337   2.4701   79.509   2.2258 9.827766 3.324985 
1 1 1    1    2   14 o   58.561   1.7641   0.0000   0.0000  ?   ?    34.345   2.0662  ?   ?    58.561   1.7641      ?      ? 
1 1 1    1    2   16 o   44.156   1.5418   0.0000   0.0000  ?   ?    19.573   1.3616  ?   ?    44.156   1.5418      ?      ? 
1 1 1    1    2   17 o   13.434   2.0440   1.9252   0.5344   2.2806   0.7556   1.5695   0.7560   14.736   2.6612   12.132   3.1031 2.604588 4.087900 
1 1 1    1    2   18 o   20.173   1.2240   4.1142   0.4919   3.9019   0.6613   4.3772   0.7361   19.601   1.6868   20.744   1.7742 -1.142670 2.448050 
1 1 1    1    2   19 o   7.9208   1.8889   0.6318   0.3671   0.8405   0.4911   0.3676   0.5525   8.8131   2.6067   7.0284   2.7343 1.784702 3.777705 
1 1 1    1    2   20 o   8.6285   1.4339   0.5315   0.2942  -0.0438   0.3622   1.6482   0.5046   4.6912   2.0476   12.566   2.0079 -7.874480 2.867759 
1 1 1    1    3    0 o  232.568   4.3957  541.859   20.444  537.666   28.674  546.195   29.157  231.655   6.1888  233.481   6.2439 -1.826050 8.791350 
1 1 1    1    3    2 o  436.218   8.3072  1913.91   72.356  1986.38  106.059  1850.80   98.962  443.868   11.947  428.568   11.546 15.29990 16.61438 
1 1 1    1    3    3 o   69.499   1.3396   47.147   1.8279   42.623   2.3313   54.367   2.9450   65.277   1.7857   73.720   1.9974 -8.443222 2.679235 
1 1 1    1    3    4 o  154.967   2.9390  240.865   9.1085  242.417   12.960  239.350   12.805  155.459   4.1682  154.475   4.1445 0.9837494 5.878009 
1 1 1    1    3    5 o  132.142   2.5102  174.201   6.6091  184.373   9.8768  165.954   8.8937  135.610   3.6416  128.674   3.4559 6.935760 5.020417 
1 1 1    1    3    6 o  112.131   2.1373  125.236   4.7712  133.377   7.1728  118.776   6.3899  115.374   3.1085  108.888   2.9342 6.486191 4.274587 
1 1 1    1    3    7 o  104.745   4.0015  110.130   8.3827  110.130   8.3827  ?   ?   104.745   4.0015  ?   ?       ?      ? 
1 1 1    1    3    8 o   51.754   1.2438   27.607   1.1713   28.852   1.4097   24.833   2.1048   53.702   1.3125   49.805   2.1130 3.897194 2.487519 
1 1 1    1    3    9 o   99.927   2.2071  100.682   3.8635  101.347   4.4954   98.804   7.5565  100.615   2.2340   99.240   3.8072 1.375328 4.414246 
1 1 1    1    3   10 f   43.470   1.2576   19.027   1.0571   19.389   1.3410   18.433   1.7180   44.023   1.5231   42.917   2.0016 1.105728 2.515172 
1 1 1    1    3   11 o   98.310   2.7001   96.078   5.2750   89.521   6.9964  104.715   8.0300   94.468   3.7031  102.151   3.9305 -7.682449 5.400110 
1 1 1    1    3   12 o   83.902   1.9146   68.685   2.7134   67.135   3.0807   74.049   5.7308   81.893   1.8809   85.910   3.3354 -4.016991 3.829163 
1 1 1    1    3   13 o   75.039   2.9856   0.0000   0.0000  ?   ?    56.504   4.4807  ?   ?    75.039   2.9856      ?      ? 
1 1 1    1    3   14 o   24.417   1.3722   5.9671   0.6696   6.1082   0.9709   5.8391   0.9246   24.692   1.9661   24.143   1.9148 0.5488510 2.744437 
1 1 1    1    3   17 o   25.566   1.1805   6.6273   0.5997   7.0051   0.8184   6.1892   0.8812   26.372   1.5517   24.761   1.7795 1.611135 2.361035 
1 1 1    1    3   18 o   13.441   1.7992   2.0518   0.4614   2.9815   0.6337   1.0028   0.6732   17.108   1.8522   9.7740   3.0852 7.333505 3.598495 
1 1 1    1    3   19 o   4.7038   1.5382  -0.4140   0.3528  -0.1111   0.4429  -0.9403   0.5837   5.0336   2.2268   4.3740   2.1227 0.6596041 3.076417 
1 1 1    1    3   20 o   6.9964   2.6825   0.0000   0.0000  ?   ?    0.4020   0.5274  ?   ?    6.9964   2.6825      ?      ? 
1 1 1    1    4    0 o  612.018   11.705  3799.36  143.273  3798.80  202.461  3799.93  202.776  611.978   16.542  612.057   16.565 -0.7891846E-01 23.40995 
1 1 1    1    4    1 o  429.340   8.1552  1856.76   70.027  1858.29   99.072  1855.25   98.993  429.515   11.533  429.164   11.533 0.3513489 16.31031 
1 1 1    1    4    2 o  166.242   3.1441  276.543   10.448  282.132   15.071  271.370   14.498  167.857   4.4892  164.628   4.4033 3.228561 6.288282 
1 1 1    1    4    3 o  232.447   4.4165  537.803   20.379  583.864   31.199  503.526   26.914  241.004   6.4727  223.890   6.0105 17.11386 8.833055 
1 1 1    1    4    4 o  140.615   2.6699  196.790   7.4666  211.271   11.302  185.574   9.9464  145.161   3.8928  136.068   3.6549 9.093033 5.339705 
1 1 1    1    4    5 o   91.903   1.7683   84.476   3.2475   82.427   4.4809   86.742   4.7131   90.733   2.4693   93.074   2.5319 -2.341415 3.536646 
1 1 1    1    4    6 o  151.477   4.0785  230.959   12.355  232.668   17.595  229.295   17.353  152.026   5.7868  150.927   5.7490 1.099411 8.157027 
1 1 1    1    4    7 o   90.965   1.7533   81.917   3.1614   89.869   4.8792   76.162   4.1506   94.720   2.5756   87.209   2.3797 7.511803 3.506629 
1 1 1    1    4    8 o   72.774   1.4320   50.056   1.9958   63.406   3.4864   43.549   2.4341   79.583   2.1904   65.965   1.8450 13.61799 2.863908 
1 1 1    1    4    9 o  129.372   2.8334  169.345   6.4367  170.910   7.5052  164.994   12.517  130.618   2.8729  128.125   4.8846 2.492630 5.666866 
1 1 1    1    4   10 o  147.555   3.9844  218.964   11.753  222.519   16.920  215.649   16.338  148.703   5.6893  146.407   5.5798 2.295868 7.968832 
1 1 1    1    4   11 o  144.876   3.9235  210.662   11.331  221.590   16.861  201.662   15.302  148.261   5.6864  141.492   5.4073 6.769363 7.846936 
1 1 1    1    4   12 o   35.984   1.2400   12.330   0.8170   11.483   0.9616   14.528   1.5494   33.876   1.4193   38.092   2.0337 -4.215378 2.479993 
1 1 1    1    4   13 o   35.733   1.3335   13.408   0.8751   14.565   1.0740   11.121   1.5095   38.150   1.4076   33.316   2.2654 4.833969 2.667040 
1 1 1    1    4   14 o   28.717   1.4291   8.5248   0.7526   8.9648   0.9128   7.5906   1.3300   29.923   1.5252   27.510   2.4173 2.413731 2.858212 
1 1 1    1    4   15 o   54.678   1.7279   0.0000   0.0000  ?   ?    29.980   1.8896  ?   ?    54.678   1.7279      ?      ? 
1 1 1    1    4   16 o   35.755   1.5369   0.0000   0.0000  ?   ?    12.839   1.0990  ?   ?    35.755   1.5369      ?      ? 
1 1 1    1    4   17 o   21.081   1.3411   4.3647   0.5571   3.6168   0.7218   5.4674   0.8764   18.909   1.9085   23.252   1.8846 -4.343000 2.682128 
1 1 1    1    4   18 o   22.814   1.2688   4.7172   0.5176   4.0995   0.5945   6.6530   1.0524   20.128   1.4768   25.500   2.0636 -5.371435 2.537570 
1 1 1    1    4   19 o   5.9338   1.7993  -0.0751   0.3827  -0.3068   0.4898   0.2878   0.6131   4.8567   2.2232   7.0108   2.8298 -2.154067 3.598648 
1 1 1    1    4   20 o   4.3408   1.4697  -0.6895   0.3334  -0.9052   0.4104  -0.2714   0.5715   3.3409   1.6532   5.3407   2.4304 -1.999843 2.939377 
1 1 1    1    5    0 o  427.208   8.1248  1838.89   69.419  1833.82   98.033  1843.99   98.315  426.618   11.490  427.798   11.491 -1.180908 16.24953 
1 1 1    1    5    1 o  118.357   2.2433  140.106   5.3081  142.433   7.6366  137.930   7.3834  119.307   3.2004  117.407   3.1443 1.899971 4.486590 
1 1 1    1    5    2 o  182.633   3.4560  333.487   12.601  322.177   17.208  346.562   18.502  179.310   4.7985  185.957   4.9749 -6.647781 6.911946 
1 1 1    1    5    3 o  155.445   2.9474  241.840   9.1487  234.103   12.520  250.707   13.402  152.790   4.0970  158.100   4.2383 -5.310028 5.894849 
1 1 1    1    5    4 o   83.733   1.6098   70.169   2.6957   69.441   3.7891   70.915   3.8360   83.293   2.2746   84.173   2.2787 -0.8791656 3.219611 
1 1 1    1    5    5 o  108.679   4.1442  118.547   9.0078  118.547   9.0078  ?   ?   108.679   4.1442  ?   ?       ?      ? 
1 1 1    1    5    6 o  195.153   4.5341  386.701   16.873  374.733   28.295  393.306   21.020  192.544   7.3477  197.762   5.3144 -5.217880 9.068174 
1 1 1    1    5    7 o  116.661   2.2251  135.952   5.1765  130.171   7.0061  142.900   7.6819  113.948   3.0743  119.375   3.2176 -5.426895 4.450146 
1 1 1    1    5    8 f   83.344   1.6127   69.523   2.6876   68.384   3.7516   70.725   3.8521   82.643   2.2698   84.045   2.2917 -1.402153 3.225466 
1 1 1    1    5    9 o  151.082   3.5468  227.128   9.9510  235.732   17.898  223.279   11.972  152.990   5.8494  149.174   4.0128 3.815262 7.093512 
1 1 1    1    5   10 o   25.449   1.8544   6.6637   0.9042   5.8020   1.4541   7.2069   1.1545   24.065   3.0211   26.833   2.1513 -2.767908 3.708791 
1 1 1    1    5   11 o   67.712   1.6860   45.066   2.1272   43.651   2.5578   48.242   3.8309   66.036   1.9366   69.387   2.7605 -3.350410 3.372095 
1 1 1    1    5   12 o   76.374   1.7646   57.643   2.3193   56.886   2.6615   60.031   4.7283   75.384   1.7653   77.363   3.0559 -1.978302 3.529124 
1 1 1    1    5   13 o   37.213   1.3193   13.741   0.8942   13.567   1.0606   14.169   1.6629   36.819   1.4402   37.607   2.2109 -0.7880402 2.638658 
1 1 1    1    5   14 o   39.922   1.3235   16.012   0.9672   16.076   1.1561   15.862   1.7654   40.071   1.4426   39.772   2.2193 0.2989769 2.646971 
1 1 1    1    5   15 o   43.170   1.5013   18.240   1.2583   16.857   1.5745   20.686   2.0934   40.980   1.9210   45.359   2.3076 -4.378899 3.002533 
1 1 1    1    5   16 o   38.287   1.0552   14.725   0.8080   14.778   1.1366   14.670   1.1487   38.358   1.4816   38.216   1.5029 0.1422081 2.110449 
1 1 1    1    5   17 f   44.945   1.5767   0.0000   0.0000  ?   ?    20.366   1.4173  ?   ?    44.945   1.5767      ?      ? 
1 1 1    1    5   18 o   18.540   1.4867   3.0700   0.4800   2.6686   0.5433   4.4993   1.0252   16.212   1.6756   20.869   2.4562 -4.657238 2.973322 
1 1 1    1    5   19 o   5.3153   2.4688   0.0000   0.0000  ?   ?   -0.4827   0.6314  ?   ?    5.3153   2.4688      ?      ? 
1 1 1    1    5   20 o   7.4291   2.0335   0.4537   0.4377   0.6489   0.6130   0.2506   0.6253   8.0432   2.9319   6.8149   2.8184 1.228371 4.066915 
1 1 1    1    6    0 o  163.719   3.0962  268.312   10.135  264.414   14.126  272.447   14.550  162.495   4.3465  164.942   4.4105 -2.446243 6.192309 
1 1 1    1    6    1 o  250.079   4.7370  627.858   23.692  631.069   33.691  624.717   33.323  250.709   6.7191  249.450   6.6792 1.259140 9.474091 
1 1 1    1    6    2 o   98.027   1.8644   96.186   3.6552   96.528   5.1868   95.848   5.1518   98.200   2.6409   97.854   2.6324 0.3460999 3.728796 
1 1 1    1    6    3 o   65.055   1.8015   41.916   2.3254   38.990   3.0641   45.890   3.5709   62.409   2.4549   67.701   2.6373 -5.292305 3.603000 
1 1 1    1    6    4 o  146.832   2.7922  214.083   8.1359  233.025   12.479  200.079   10.730  152.408   4.0939  141.255   3.7981 11.15334 5.584415 
1 1 1    1    6    5 o  184.575   4.3025  344.035   15.011  345.429   18.457  341.313   25.798  185.368   4.9785  183.783   7.0186 1.584534 8.605050 
1 1 1    1    6    6 o  100.459   2.3600  100.367   4.4249  103.353   7.8722   98.987   5.3501  101.501   3.8779   99.416   2.6908 2.085159 4.719969 
1 1 1    1    6    7 o   69.993   1.3793   48.741   1.9224   46.008   2.5763   52.175   2.8875   67.795   1.9001   72.192   1.9998 -4.396973 2.758575 
1 1 1    1    6    8 o  132.090   3.5706  175.657   9.4324  174.493   13.269  176.845   13.411  131.650   5.0394  132.530   5.0597 -0.8805847 7.141158 
1 1 1    1    6    9 o  110.705   3.0096  122.470   6.6422  116.381   8.9676  129.872   9.8866  107.679   4.1640  113.731   4.3465 -6.051407 6.019242 
1 1 1    1    6   10 o   71.212   1.7420   50.587   2.3317   50.223   2.8420   51.336   4.0784   70.837   2.0060   71.586   2.8486 -0.7485733 3.484076 
1 1 1    1    6   11 o   67.224   1.5659   45.237   1.8571   45.224   2.1653   45.271   3.6112   67.226   1.6105   67.221   2.6860 0.5363464E-02 3.131855 
1 1 1    1    6   12 o   55.902   1.5525   30.340   1.6456   28.455   2.0004   34.286   2.8942   53.311   1.8762   58.492   2.4740 -5.181221 3.104933 
1 1 1    1    6   13 o   87.246   1.9748   77.225   3.0600   78.280   3.5951   74.451   5.8299   88.403   2.0333   86.090   3.3859 2.313683 3.949558 
1 1 1    1    6   14 o   55.274   1.5686   30.131   1.6584   28.966   2.0453   32.367   2.8332   53.762   1.9022   56.786   2.4947 -3.024513 3.137156 
1 1 1    1    6   15 o   49.029   1.3837   24.638   1.2601   25.549   1.5377   22.775   2.1986   50.479   1.5231   47.578   2.3105 2.901600 2.767364 
1 1 1    1    6   16 o   27.565   1.4422   7.7170   0.7173   7.7820   0.8502   7.5565   1.3362   27.823   1.5278   27.306   2.4466 0.5172176 2.884476 
1 1 1    1    6   17 o   28.731   1.0800   8.3668   0.6171   9.0507   0.8545   7.6214   0.8921   29.980   1.4252   27.483   1.6230 2.497204 2.159915 
1 1 1    1    6   18 o   5.8307   2.5723  -0.1347   0.5855  -0.1347   0.5855  ?   ?    5.8307   2.5723  ?   ?       ?      ? 
1 1 1    1    7    0 o  192.536   3.6459  371.852   14.037  367.838   19.635  376.048   20.076  191.478   5.1271  193.595   5.1850 -2.117874 7.291883 
1 1 1    1    7    1 o   48.448   1.4161   23.320   1.3662   25.263   2.0525   21.775   1.8306   50.246   2.0425   46.650   1.9621 3.595715 2.832223 
1 1 1    1    7    2 o  214.889   5.0401  460.432   20.074  451.541   24.103  480.561   36.266  211.890   5.6876  217.888   8.3223 -5.997559 10.08014 
1 1 1    1    7    3 o  159.125   3.0186  253.238   9.5835  243.422   13.019  264.846   14.158  155.780   4.1788  162.469   4.3572 -6.688934 6.037190 
1 1 1    1    7    4 o  130.477   2.4792  170.389   6.4609  176.149   9.4347  165.303   8.8661  132.544   3.5591  128.409   3.4523 4.135269 4.958350 
1 1 1    1    7    5 o   84.298   2.0168   68.220   3.0429   77.824   5.9598   64.833   3.5389   88.117   3.3818   80.480   2.1986 7.637062 4.033661 
1 1 1    1    7    6 o  189.274   5.1218  361.772   19.350  376.589   28.469  349.049   26.380  192.823   7.3821  185.726   7.1018 7.096573 10.24355 
1 1 1    1    7    7 o   90.510   2.4723   81.030   4.4287   74.730   5.7803   89.985   6.8912   86.321   3.3482   94.698   3.6385 -8.377159 4.944593 
1 1 1    1    7    8 o  126.390   2.9486  160.888   7.0595  161.810   8.7017  159.114   12.074  127.012   3.4255  125.768   4.8003 1.244881 5.897192 
1 1 1    1    7    9 o   36.188   1.0882   13.000   0.7837   14.140   1.1820   12.105   1.0469   37.593   1.5721   34.783   1.5050 2.810505 2.176322 
1 1 1    1    7   10 o  112.095   2.1538  125.800   4.8261  123.137   6.6942  128.683   6.9642  110.862   3.0192  113.327   3.0726 -2.465172 4.307671 
1 1 1    1    7   11 o  106.026   2.0474  112.637   4.3402  113.638   6.2275  111.691   6.0521  106.481   2.9242  105.570   2.8664 0.9114914 4.094812 
1 1 1    1    7   12 o   42.742   1.3176   18.057   1.0222   17.743   1.2082   18.848   1.9176   42.107   1.4347   43.376   2.2104 -1.268734 2.635223 
1 1 1    1    7   13 o   70.081   1.6780   48.816   2.0619   48.375   2.3910   50.098   4.0722   69.508   1.7199   70.655   2.8818 -1.147125 3.356011 
1 1 1    1    7   14 o   29.555   1.5153   8.1823   0.8262   7.3718   0.9734   10.270   1.5624   27.124   1.7944   31.987   2.4422 -4.863731 3.030550 
1 1 1    1    7   15 o   12.968   2.3283   1.8925   0.6563   2.5363   0.8130   0.6879   1.1121   15.859   2.5633   10.078   3.8877 5.780667 4.656696 
1 1 1    1    7   16 o   38.559   1.5720   14.957   1.2123   14.957   1.2123  ?   ?    38.559   1.5720  ?   ?       ?      ? 
1 1 1    1    7   17 o   22.990   1.6677   5.9613   0.6621   6.7816   0.7978   4.1465   1.1867   25.931   1.5384   20.049   2.9594 5.881783 3.335403 
1 1 1    1    7   18 o   11.142   2.3672   1.2667   0.5035   1.1918   0.5722   1.5234   1.0595   10.465   2.7122   11.819   3.8806 -1.354097 4.734441 
1 1 1    1    7   19 o   8.0460   3.1037   0.0000   0.0000  ?   ?    0.5473   0.7088  ?   ?    8.0460   3.1037      ?      ? 
1 1 1    1    8    0 o  190.848   5.1207  365.918   19.546  365.918   19.546  ?   ?   190.848   5.1207  ?   ?       ?      ? 
1 1 1    1    8    1 o  159.262   3.7055  254.740   11.121  254.497   13.613  255.227   19.284  159.275   4.2733  159.248   6.0548 0.2738953E-01 7.410919 
1 1 1    1    8    2 o  130.533   3.0499  169.338   7.4047  166.646   8.9216  175.298   13.275  128.957   3.4592  132.109   5.0242 -3.152710 6.099900 
1 1 1    1    8    3 o   97.672   2.3089   93.153   4.1092   89.858   4.8508  101.527   7.7329   94.731   2.5603  100.612   3.8429 -5.880997 4.617705 
1 1 1    1    8    4 o   86.992   2.0910   70.850   3.1641   66.261   3.6110   86.024   6.5663   81.358   2.2192   92.625   3.5446 -11.26685 4.181963 
1 1 1    1    8    5 o  146.293   3.4291  212.219   9.2853  222.488   16.843  207.735   11.129  148.676   5.6643  143.911   3.8667 4.764053 6.858263 
1 1 1    1    8    6 o   74.791   1.4696   55.336   2.1769   51.555   2.8498   60.632   3.3731   71.764   1.9855   77.818   2.1673 -6.053627 2.939296 
1 1 1    1    8    7 o   29.848   1.0168   8.7755   0.5991   11.052   0.9057   7.0041   0.7989   33.238   1.3624   26.458   1.5097 6.779631 2.033581 
1 1 1    1    8    8 o  125.204   2.3899  156.238   5.9575  166.391   8.9539  148.173   7.9802  128.824   3.4753  121.584   3.2818 7.239861 4.779895 
1 1 1    1    8    9 f  200.038   3.8052  402.362   15.219  408.489   21.850  396.588   21.211  201.508   5.4216  198.568   5.3409 2.939713 7.610431 
1 1 1    1    8   10 o  100.956   1.9519  102.079   3.9412  101.457   5.5588  102.708   5.5887  100.647   2.7615  101.266   2.7594 -0.6189499 3.903888 
1 1 1    1    8   11 o  103.521   2.0085  106.306   4.1283   98.787   5.4541  116.393   6.3172   99.287   2.7467  107.756   2.9312 -8.468948 4.017001 
1 1 1    1    8   12 o  118.188   2.2804  139.293   5.3612  149.055   8.1043  131.696   7.1490  121.831   3.3261  114.546   3.1206 7.284851 4.560790 
1 1 1    1    8   13 o   80.432   1.8709   65.321   2.6622   65.813   3.1156   63.992   5.1243   81.057   1.9219   79.807   3.2104 1.249146 3.741735 
1 1 1    1    8   14 o   23.864   2.4040   5.7173   1.1474   5.7173   1.1474  ?   ?    23.864   2.4040  ?   ?       ?      ? 
1 1 1    1    8   15 o   35.639   1.4417   13.017   0.9608   13.490   1.1792   12.084   1.6571   36.660   1.6083   34.619   2.3933 2.041325 2.883483 
1 1 1    1    8   16 o   30.067   1.3870   8.5378   0.7567   7.8154   0.8827   10.540   1.4695   27.871   1.5836   32.262   2.2775 -4.390600 2.773952 
1 1 1    1    8   17 o   13.811   2.2740   2.1462   0.5913   2.3678   0.7058   1.6246   1.0830   15.231   2.3171   12.391   3.9135 2.839916 4.547966 
1 1 1    1    8   18 o   7.1671   2.1001   0.2298   0.4749   0.4255   0.5512  -0.3333   0.9351   7.2905   2.7577   7.0437   3.1680 0.2467408 4.200117 
1 1 1    1    8   19 f   21.485   1.2668   4.7431   0.5421   4.3198   0.7284   5.2685   0.8116   20.422   1.7834   22.547   1.7997 -2.124273 2.533675 
1 1 1    1    9    0 o   75.901   1.4664   56.026   2.1767   50.449   2.7523   65.339   3.5567   71.004   1.9382   80.798   2.2010 -9.794426 2.932708 
1 1 1    1    9    1 o  126.573   2.4042  160.188   6.0758  166.397   8.9107  154.794   8.3060  128.855   3.4577  124.290   3.3414 4.564850 4.808341 
1 1 1    1    9    2 o  132.995   2.5260  177.328   6.7190  176.826   9.4731  177.836   9.5313  132.807   3.5665  133.184   3.5782 -0.3776703 5.052098 
1 1 1    1    9    3 o  277.524   5.2993  779.375   29.409  770.787   41.135  788.355   42.062  275.979   7.4525  279.069   7.5361 -3.089935 10.59870 
1 1 1    1    9    4 o  159.517   3.0317  252.800   9.5950  236.205   12.644  275.327   14.732  153.431   4.1206  165.604   4.4481 -12.17340 6.063387 
1 1 1    1    9    5 o   27.455   1.2861   7.6692   0.6536   4.2393   0.8847   11.792   0.9699   20.579   2.1495   34.331   1.4126 -13.75239 2.572132 
1 1 1    1    9    6 o  101.067   1.9386  102.247   3.9155  105.127   5.6727   99.626   5.4114  102.423   2.7693   99.711   2.7135 2.711349 3.877112 
1 1 1    1    9    7 o   77.838   1.5231   60.662   2.3710   60.658   3.3498   60.666   3.3565   77.836   2.1519   77.840   2.1560 -0.4920959E-02 3.046127 
1 1 1    1    9    8 o  120.997   2.3163  146.324   5.5934  140.837   7.6148  152.753   8.2429  118.546   3.2117  123.449   3.3386 -4.902428 4.632649 
1 1 1    1    9    9 o   69.302   1.4115   47.501   1.9410   52.512   2.9819   43.817   2.5570   72.434   2.0583   66.169   1.9321 6.264717 2.823090 
1 1 1    1    9   10 o   74.263   1.5031   55.094   2.2294   52.998   3.0574   57.475   3.2580   72.759   2.1011   75.768   2.1500 -3.009438 3.006132 
1 1 1    1    9   11 o  102.852   1.9964  106.037   4.1066  106.329   5.8402  105.751   5.7754  102.992   2.8353  102.713   2.8114 0.2785721 3.992870 
1 1 1    1    9   12 o   75.440   2.1556   56.746   3.2342   53.812   4.3105   60.527   4.8923   73.232   2.9430   77.648   3.1503 -4.415672 4.311119 
1 1 1    1    9   13 o   99.833   3.9117   0.0000   0.0000  ?   ?   100.382   7.8103  ?   ?    99.833   3.9117      ?      ? 
1 1 1    1    9   14 o   42.637   1.4208   17.162   1.0905   15.913   1.2676   20.717   2.1392   39.853   1.5903   45.420   2.3548 -5.567547 2.841570 
1 1 1    1    9   15 o   19.543   2.0209   3.5207   0.7516   2.7626   0.9091   5.1584   1.3362   16.525   2.7507   22.561   2.9613 -6.035418 4.041717 
1 1 1    1    9   16 o   19.346   1.8716   3.6259   0.6803   3.3148   0.8165   4.3322   1.2303   18.097   2.2558   20.595   2.9870 -2.498190 3.743115 
1 1 1    1    9   17 o   16.552   1.9853   2.7697   0.6082   2.5492   0.7394   3.2306   1.0691   15.772   2.3442   17.332   3.2048 -1.560596 3.970662 
1 1 1    1    9   18 o   20.532   1.4806   4.2079   0.5374   4.0574   0.6232   4.6447   1.0617   19.974   1.5600   21.090   2.5170 -1.116211 2.961221 
1 1 1    1    9   19 o   7.8074   2.0081  -0.2913   0.4050  -0.7640   0.4520   1.6329   0.9119   3.8020   1.8516   11.813   3.5640 -8.010769 4.016251 
1 1 1    1   10    0 o   27.529   0.8825   7.1574   0.4720   5.7125   0.5906   9.7128   0.7854   23.897   1.2357   31.160   1.2603 -7.263128 1.765051 
1 1 1    1   10    1 o   31.124   0.8546   9.6766   0.5313   10.365   0.7659   9.0378   0.7378   32.190   1.1896   30.058   1.2273 2.131523 1.709205 
1 1 1    1   10    2 o  220.273   4.1911  488.579   18.455  479.624   25.625  498.229   26.600  218.193   5.8722  222.354   5.9815 -4.160934 8.382196 
1 1 1    1   10    3 o  216.128   4.1092  469.514   17.739  456.018   24.354  484.766   25.891  212.847   5.7210  219.408   5.9002 -6.560974 8.218401 
1 1 1    1   10    4 o   42.863   0.9775   18.391   0.8375   18.830   1.1740   17.936   1.1949   43.385   1.3530   42.342   1.4110 1.043568 1.954925 
1 1 1    1   10    5 o   46.740   1.0500   21.482   0.9708   19.451   1.2635   24.409   1.5165   44.091   1.4329   49.389   1.5353 -5.298119 2.100062 
1 1 1    1   10    6 o  189.549   3.6083  361.154   13.669  353.188   18.906  369.879   19.787  187.374   5.0451  191.725   5.1602 -4.350159 7.216681 
1 1 1    1   10    7 o  115.088   2.2124  132.156   5.0752  125.763   6.8449  139.960   7.5635  112.018   3.0553  118.159   3.2006 -6.140724 4.424761 
1 1 1    1   10    8 o  103.898   2.0080  107.934   4.1663  104.517   5.7077  111.830   6.0955  102.145   2.7939  105.652   2.8847 -3.507248 4.015919 
1 1 1    1   10    9 o  155.536   2.9666  242.757   9.2258  246.065   13.232  239.626   12.870  156.563   4.2257  154.509   4.1649 2.053436 5.933177 
1 1 1    1   10   10 o  134.759   2.5785  181.757   6.9355  175.260   9.4538  189.329   10.206  132.167   3.5765  137.351   3.7152 -5.184341 5.156950 
1 1 1    1   10   11 o   39.187   1.6456   14.893   1.2582   13.312   1.5828   17.607   2.0739   36.457   2.1708   41.918   2.4737 -5.460850 3.291142 
1 1 1    1   10   12 o  139.220   2.6782  194.155   7.4365  185.659   10.072  204.335   11.025  135.901   3.7058  142.539   3.8675 -6.638519 5.356393 
1 1 1    1   10   13 o   65.168   1.4261   42.502   1.8542   43.370   2.7303   41.759   2.5261   65.781   2.0753   64.556   1.9566 1.225121 2.852192 
1 1 1    1   10   14 o   26.209   2.5684   7.5682   1.0386   6.1888   2.1939   7.9666   1.1791   24.249   4.6912   28.170   2.0929 -3.920645 5.136868 
1 1 1    1   10   15 o   28.656   1.5455   8.5141   0.8307   9.0289   1.0301   7.5565   1.4049   29.974   1.7184   27.338   2.5694 2.635683 3.091048 
1 1 1    1   10   16 o   11.946   2.6735   1.4820   0.6882   1.5812   0.8208   1.2470   1.2631   12.184   3.2908   11.708   4.2145 0.4756765 5.347076 
1 1 1    1   10   17 o   14.018   2.1970   2.5254   0.5970   3.1832   0.7104   0.9447   1.1013   17.651   2.0125   10.386   3.9060 7.264659 4.393921 
1 1 1    1   10   18 o   7.8646   2.2590   0.3209   0.5031   0.1913   0.5899   0.6665   0.9636   6.6235   2.7383   9.1056   3.5935 -2.482039 4.517938 
1 1 1    1   10   19 o   8.9624   2.3882   0.7445   0.5673   0.7114   0.7088   0.8033   0.9463   8.5812   3.1504   9.3437   3.5901 -0.7625542 4.776354 
1 1 1    1   11    0 o  127.289   2.4206  162.233   6.1566  166.809   8.9410  158.108   8.4900  128.990   3.4658  125.589   3.3801 3.401337 4.841154 
1 1 1    1   11    1 o   92.957   1.7858   85.034   3.2755   78.042   4.2348   95.446   5.1677   88.289   2.3983   97.626   2.6467 -9.336884 3.571637 
1 1 1    1   11    2 o   24.510   0.9367   5.9134   0.4549   5.3347   0.5954   6.7248   0.7049   23.093   1.2891   25.927   1.3595 -2.834368 1.873448 
1 1 1    1   11    3 o   92.501   1.7833   82.637   3.2085   73.587   4.0121   98.693   5.3441   85.733   2.3399   99.268   2.6918 -13.53541 3.566607 
1 1 1    1   11    4 o  279.221   5.3485  786.746   29.739  747.285   39.887  836.142   44.626  271.495   7.3458  286.947   7.7760 -15.45230 10.69702 
1 1 1    1   11    5 o   90.928   1.7563   82.153   3.1738   77.312   4.2130   88.505   4.8262   87.860   2.3976   93.995   2.5672 -6.134850 3.512694 
1 1 1    1   11    6 o  166.372   3.1723  273.983   10.427  252.619   13.533  305.191   16.356  158.557   4.2675  174.188   4.6949 -15.63121 6.344575 
1 1 1    1   11    7 o  140.180   2.6731  197.015   7.4922  200.087   10.755  194.118   10.443  141.239   3.8073  139.122   3.7533 2.116943 5.346287 
1 1 1    1   11    8 o  196.424   3.7393  385.673   14.622  365.691   19.580  410.870   21.986  190.736   5.1327  202.111   5.4392 -11.37497 7.478587 
1 1 1    1   11    9 o  174.951   4.7306  307.602   16.497  294.154   22.261  323.984   24.570  170.768   6.5180  179.135   6.8579 -8.367004 9.461185 
1 1 1    1   11   10 o  171.745   3.2802  296.212   11.252  287.854   15.442  305.673   16.430  169.182   4.5638  174.307   4.7129 -5.125122 6.560412 
1 1 1    1   11   11 o   98.403   1.9266   96.919   3.7870   93.730   5.2000  100.520   5.5261   96.687   2.6891  100.120   2.7598 -3.433456 3.853237 
1 1 1    1   11   12 o   71.849   1.5205   51.419   2.1779   47.945   2.9398   55.645   3.2423   69.177   2.1249   74.522   2.1754 -5.345192 3.040953 
1 1 1    1   11   13 o   31.583   1.5154   9.8937   0.9520   11.273   1.4348   8.8092   1.2723   33.528   2.1398   29.639   2.1464 3.889496 3.030771 
1 1 1    1   11   14 o   56.382   3.0378   32.120   3.4255   32.120   3.4255  ?   ?    56.382   3.0378  ?   ?       ?      ? 
1 1 1    1   11   15 o   43.090   1.4658   18.711   1.2279   18.641   1.5616   18.826   1.9872   43.028   1.8147   43.153   2.3025 -0.1247787 2.931676 
1 1 1    1   11   16 o   31.697   1.3737   9.8814   0.8067   9.4312   0.9629   10.942   1.4776   30.587   1.5740   32.808   2.2519 -2.220972 2.747453 
1 1 1    1   11   17 o   10.955   2.5119   1.2227   0.5903   1.1684   0.7022   1.3535   1.0902   10.446   3.1225   11.464   3.9356 -1.018247 5.023837 
1 1 1    1   11   18 o   15.027   2.0953   2.3866   0.5395   2.2997   0.6210   2.6544   1.0898   14.884   2.0860   15.169   3.6345 -0.2851505 4.190582 
1 1 1    1   11   19 o   7.4421   2.1276   0.3932   0.4565   0.5409   0.5138  -0.1612   0.9955   7.4918   2.6887   7.3924   3.2982 0.9937763E-01 4.255266 
1 1 1    1   12    0 o  121.665   2.3172  147.852   5.6238  141.987   7.6276  154.838   8.3243  119.036   3.2039  124.295   3.3486 -5.258644 4.634486 
1 1 1    1   12    1 o  157.641   2.9983  248.707   9.4316  239.504   12.826  259.541   13.917  154.487   4.1513  160.795   4.3274 -6.307877 5.996679 
1 1 1    1   12    2 o  154.232   2.9337  237.748   9.0187  226.962   12.165  250.909   13.438  150.380   4.0448  158.085   4.2504 -7.704681 5.867383 
1 1 1    1   12    3 o   66.720   1.3358   44.557   1.7823   44.647   2.5065   44.465   2.5349   66.788   1.8765   66.651   1.9016 0.1366196 2.671557 
1 1 1    1   12    4 o   95.334   1.8398   90.340   3.4877   97.545   5.2868   84.789   4.6409   98.667   2.6791   92.000   2.5222 6.666656 3.679570 
1 1 1    1   12    5 o   63.802   1.2974   40.677   1.6534   39.600   2.2693   41.895   2.4138   62.904   1.8038   64.700   1.8654 -1.795380 2.594861 
1 1 1    1   12    6 o  113.113   2.1718  128.166   4.9118  130.470   7.0511  125.995   6.8461  114.098   3.0899  112.127   3.0528 1.970863 4.343665 
1 1 1    1   12    7 o   97.855   2.6930   95.249   5.2317   89.769   6.9160  102.579   7.9990   94.605   3.6552  101.105   3.9558 -6.499771 5.385968 
1 1 1    1   12    8 o   76.029   3.1380   0.0000   0.0000  ?   ?    57.927   4.7716  ?   ?    76.029   3.1380      ?      ? 
1 1 1    1   12    9 o   80.737   1.6246   65.272   2.6232   65.677   3.7267   64.875   3.6931   80.985   2.3009   80.489   2.2942 0.4957886 3.249197 
1 1 1    1   12   10 o  124.165   2.3900  154.479   5.9286  150.300   8.1562  159.161   8.6327  122.393   3.3320  125.937   3.4274 -3.544273 4.780076 
1 1 1    1   12   11 o   98.334   1.9403   95.752   3.7797   88.621   4.9503  105.721   5.8532   94.011   2.6328  102.657   2.8508 -8.645828 3.880609 
1 1 1    1   12   12 o   55.225   1.3532   30.508   1.4933   31.484   2.1686   29.629   2.0593   56.062   1.9341   54.387   1.8931 1.674324 2.706429 
1 1 1    1   12   13 o   96.494   1.9173   93.561   3.6998   94.310   5.2770   92.837   5.1888   96.871   2.7237   96.116   2.6992 0.7552414 3.834621 
1 1 1    1   12   14 o   28.280   2.0277   0.0000   0.0000  ?   ?    8.0432   1.1469  ?   ?    28.280   2.0277      ?      ? 
1 1 1    1   12   15 o   20.308   1.8219   4.1950   0.7330   4.9673   1.0569   3.4793   1.0175   22.133   2.3876   18.482   2.7526 3.651318 3.643818 
1 1 1    1   12   16 o   21.570   1.7740   4.5969   0.7117   4.3398   0.8510   5.1955   1.2984   20.677   2.0578   22.462   2.8902 -1.785315 3.547925 
1 1 1    1   12   17 f   26.232   1.4560   6.6768   0.6934   6.1891   0.8113   7.9990   1.3359   24.673   1.6442   27.791   2.4034 -3.118252 2.911972 
1 1 1    1   12   18 o   10.689   2.4835   1.1154   0.5539   0.9057   0.6423   1.7239   1.0942   9.1941   3.0214   12.184   3.9423 -2.989918 4.966950 
1 1 1    1   12   19 o   8.6634   2.3466   0.5498   0.4926   0.3390   0.5591   1.2814   1.0416   6.8207   2.7228   10.506   3.8226 -3.685381 4.693189 
1 1 1    1   13    0 o  125.556   2.3930  158.024   6.0076  160.333   8.6135  155.837   8.3832  126.447   3.4060  124.666   3.3623 1.780876 4.785976 
1 1 1    1   13    1 o   48.801   1.0905   23.360   1.0534   27.443   1.6365   20.471   1.3765   52.370   1.5625   45.232   1.5216 7.138405 2.180935 
1 1 1    1   13    2 o   28.235   1.0721   7.8013   0.5965   7.0094   0.7678   9.0074   0.9476   26.468   1.4504   30.002   1.5792 -3.534451 2.144137 
1 1 1    1   13    3 o   79.996   1.5693   63.648   2.4990   68.412   3.7625   59.888   3.3428   82.653   2.2761   77.338   2.1611 5.314911 3.138645 
1 1 1    1   13    4 o  114.001   2.6620  131.472   5.7993  134.178   7.2472  126.654   9.6700  115.703   3.1318  112.298   4.3055 3.404793 5.324050 
1 1 1    1   13    5 o  193.487   7.4151  379.684   28.694  379.684   28.694  ?   ?   193.487   7.4151  ?   ?       ?      ? 
1 1 1    1   13    6 o   72.876   2.1030   53.217   3.0629   53.440   4.2548   52.976   4.4126   73.037   2.9128   72.714   3.0342 0.3234253 4.206032 
1 1 1    1   13    7 o   94.341   2.2806   88.297   3.9865   86.867   4.7871   91.533   7.2007   93.143   2.5698   95.540   3.7684 -2.397552 4.561200 
1 1 1    1   13    8 o  127.930   2.4520  163.807   6.2661  159.290   8.6102  168.894   9.1364  126.063   3.4150  129.798   3.5195 -3.735138 4.903992 
1 1 1    1   13    9 o   63.868   1.3793   40.832   1.7618   40.810   2.4750   40.855   2.5084   63.851   1.9381   63.885   1.9632 -0.3425217E-01 2.758687 
1 1 1    1   13   10 o  102.700   2.0113  105.652   4.1280  108.563   5.9841  103.009   5.7019  104.045   2.8757  101.355   2.8128 2.690178 4.022677 
1 1 1    1   13   11 o   90.019   1.8053   80.380   3.2255   74.708   4.2556   88.037   4.9447   86.333   2.4646   93.704   2.6385 -7.370163 3.610530 
1 1 1    1   13   12 o   19.158   2.3562   3.7463   0.8801   4.2156   1.2690   3.3114   1.2217   20.483   3.0977   17.833   3.5513 2.649252 4.712434 
1 1 1    1   13   13 f   42.583   1.3857   18.191   1.1799   18.062   1.6813   18.317   1.6563   42.432   1.9812   42.733   1.9379 -0.3007050 2.771420 
1 1 1    1   13   14 o   38.610   1.3861   14.974   1.0674   13.481   1.4805   16.590   1.5403   36.601   2.0225   40.619   1.8960 -4.017906 2.772249 
1 1 1    1   13   15 o   30.112   1.3936   9.1868   0.8324   7.7875   1.1695   10.624   1.1851   27.760   2.1065   32.465   1.8252 -4.705578 2.787212 
1 1 1    1   13   16 o   9.8716   2.5228   0.8547   0.6462   0.5943   0.8870   1.1491   0.9432   8.9944   3.4715   10.749   3.6614 -1.754532 5.045531 
1 1 1    1   13   17 o   12.063   2.5845   1.5853   0.6412   1.5781   0.7629   1.6026   1.1833   11.962   3.1464   12.165   4.1010 -0.2032595 5.168949 
1 1 1    1   13   18 o   6.7768   2.0516   0.0319   0.5198   0.4163   0.6359  -0.7427   0.9026   7.4128   2.9212   6.1407   2.8814 1.272154 4.103166 
1 1 1    1   14    0 o  130.016   2.4802  169.408   6.4430  165.077   8.8756  174.232   9.3677  128.268   3.4598  131.764   3.5547 -3.496231 4.960467 
1 1 1    1   14    1 o  146.602   2.7936  215.608   8.1837  210.574   11.295  221.171   11.874  144.811   3.8999  148.393   4.0008 -3.582870 5.587100 
1 1 1    1   14    2 o   52.556   1.1571   27.230   1.2032   25.017   1.5686   30.393   1.8755   50.002   1.5686   55.110   1.7015 -5.108780 2.314232 
1 1 1    1   14    3 o  131.114   3.5496  172.943   9.3078  172.513   13.111  173.380   13.216  130.952   5.0060  131.276   5.0338 -0.3240967 7.099233 
1 1 1    1   14    4 o  175.490   6.7146  311.607   23.567  311.607   23.567  ?   ?   175.490   6.7146  ?   ?       ?      ? 
1 1 1    1   14    5 o  116.000   2.2284  134.340   5.1545  128.779   6.9728  141.040   7.6537  113.369   3.0753  118.631   3.2259 -5.262413 4.456826 
1 1 1    1   14    6 o  148.712   2.8370  221.423   8.4230  214.140   11.507  229.829   12.362  146.094   3.9384  151.331   4.0845 -5.238068 5.673950 
1 1 1    1   14    7 o   87.238   2.1703   72.583   3.3539   68.693   3.8738   84.230   6.7025   82.832   2.3384   91.643   3.6568 -8.811493 4.340538 
1 1 1    1   14    8 o   87.464   1.7419   76.039   3.0294   71.553   4.0304   81.864   4.5928   84.526   2.3841   90.402   2.5402 -5.876640 3.483768 
1 1 1    1   14    9 o  104.831   2.0455  110.166   4.2886  110.114   6.0563  110.218   6.0736  104.807   2.8893  104.856   2.8962 -0.4904938E-01 4.090928 
1 1 1    1   14   10 o  200.884   3.8605  405.135   15.418  382.228   20.507  434.924   23.385  194.476   5.2723  207.292   5.6405 -12.81578 7.720914 
1 1 1    1   14   11 o  220.385   4.2387  492.049   18.645  475.018   25.421  511.881   27.431  216.334   5.8753  224.435   6.1111 -8.101624 8.477346 
1 1 1    1   14   12 o  110.453   2.1656  122.297   4.7723  117.250   6.4804  128.277   7.0541  107.985   3.0006  112.923   3.1234 -4.937943 4.331230 
1 1 1    1   14   13 o   57.328   1.4172   32.857   1.6206   35.064   2.4006   31.008   2.1967   59.086   2.0315   55.570   1.9765 3.516182 2.834368 
1 1 1    1   14   14 o   29.153   1.6178   8.5771   0.9431   8.3339   1.3206   8.8301   1.3472   28.730   2.2983   29.576   2.2775 -0.8455505 3.235616 
1 1 1    1   14   15 o   13.931   2.6670   2.0924   0.7616   2.1901   1.0537   1.9855   1.1021   14.255   3.6739   13.607   3.8670 0.6478996 5.333974 
1 1 1    1   14   16 o   8.2262   2.4315   0.1871   0.6778  -0.1329   0.9678   0.4953   0.9497   7.5859   3.3287   8.8666   3.5453 -1.280633 4.863080 
1 1 1    1   14   17 o   22.345   1.9626   5.1568   0.8771   5.1568   0.8771  ?   ?    22.345   1.9626  ?   ?       ?      ? 
1 1 1    1   14   18 o   13.467   2.4448   1.8568   0.5965   1.5402   0.6881   2.8134   1.1963   11.655   2.9482   15.280   3.9008 -3.624245 4.889572 
1 1 1    1   15    0 o   44.186   1.5161   0.0000   0.0000  ?   ?    19.535   1.3398  ?   ?    44.186   1.5161      ?      ? 
1 1 1    1   15    1 o   66.953   1.9378   43.893   2.5427   40.196   3.2337   49.882   4.1156   63.351   2.5522   70.554   2.9166 -7.203804 3.875580 
1 1 1    1   15    2 o   17.801   1.6973   3.1457   0.6005   2.9367   0.7972   3.4199   0.9130   17.124   2.3278   18.478   2.4707 -1.353506 3.394521 
1 1 1    1   15    3 o   56.946   1.2398   31.602   1.3842   28.454   1.7595   36.714   2.2422   53.324   1.6499   60.567   1.8510 -7.242630 2.479570 
1 1 1    1   15    4 f   85.600   1.6884   73.305   2.8882   72.050   3.9909   74.684   4.1850   84.833   2.3522   86.367   2.4228 -1.533958 3.376793 
1 1 1    1   15    5 o  118.569   2.2839  140.802   5.4125  138.072   7.4951  143.778   7.8244  117.372   3.1929  119.766   3.2665 -2.394684 4.567798 
1 1 1    1   15    6 o   64.755   1.3968   41.882   1.8057   40.657   2.4668   43.297   2.6505   63.738   1.9351   65.772   2.0149 -2.034004 2.793666 
1 1 1    1   15    7 o   55.472   1.7208   28.535   1.6476   26.545   1.8712   35.400   3.4750   51.503   1.8166   59.442   2.9230 -7.938885 3.441550 
1 1 1    1   15    8 o   26.635   1.6562   7.1002   0.8809   7.0315   1.2098   7.1777   1.2850   26.499   2.2828   26.771   2.4000 -0.2720394 3.312333 
1 1 1    1   15    9 o  125.735   2.4346  158.723   6.1216  157.737   8.5880  159.741   8.7283  125.341   3.4259  126.129   3.4601 -0.7885056 4.869155 
1 1 1    1   15   10 o  147.723   2.8443  217.372   8.3368  203.211   10.989  236.573   12.796  142.146   3.8655  153.299   4.1736 -11.15317 5.688628 
1 1 1    1   15   11 o  102.064   2.0360  101.834   4.0761   91.513   5.1858  118.517   6.5932   95.497   2.7152  108.631   3.0347 -13.13396 4.072031 
1 1 1    1   15   12 o   72.186   1.5742   52.106   2.2669   49.867   3.0760   54.768   3.3537   70.499   2.1816   73.872   2.2699 -3.373085 3.148304 
1 1 1    1   15   13 o   13.148   3.0467   1.4495   0.9494   0.6697   1.2107   2.6946   1.5299   10.319   4.0406   15.977   4.5610 -5.658340 6.093420 
1 1 1    1   15   14 o   20.690   2.2158   4.4703   0.8820   3.6193   1.2403   5.3411   1.2546   18.476   3.4839   22.904   2.7388 -4.428490 4.431586 
1 1 1    1   15   15 f   12.937   3.2972   1.6083   1.1112   2.1054   1.3526   0.5759   1.9492   14.016   4.3633   11.858   4.9445 2.157615 6.594422 
1 1 1    1   15   16 o   13.377   2.9876   2.2034   0.9666  -1.0416   2.4139   2.8230   1.0548   10.718   4.9182   16.035   3.3932 -5.317739 5.975199 
1 1 1    1   15   17 o   9.7853   2.5077   0.9467   0.6390   0.7316   0.9081   1.1576   0.8993   9.1663   3.5184   10.404   3.5742 -1.238058 5.015362 
1 1 1    1   15   18 f   8.3479   2.3873  -0.2779   0.5992  -0.8825   0.6902   1.5713   1.2071   4.9952   2.3972   11.701   4.1291 -6.705494 4.774544 
1 1 1    1   16    0 o  135.776   2.5925  184.656   7.0304  179.298   9.6453  190.729   10.269  133.686   3.6075  137.867   3.7242 -4.180710 5.184916 
1 1 1    1   16    1 o  138.130   2.6385  191.419   7.2890  191.498   10.299  191.340   10.317  138.159   3.7272  138.101   3.7355 0.5804443E-01 5.276932 
1 1 1    1   16    2 o  259.963   4.9727  682.854   25.853  688.138   36.772  677.690   36.355  260.952   7.0457  258.974   7.0191 1.978546 9.945308 
1 1 1    1   16    3 o   64.614   1.6472   41.104   1.9665   40.034   2.3506   43.600   3.5895   63.249   1.8582   65.979   2.7202 -2.729500 3.294325 
1 1 1    1   16    4 o   89.719   2.5028   80.685   4.4893   81.754   6.4518   79.681   6.2507   90.293   3.5727   89.145   3.5059 1.147659 5.005591 
1 1 1    1   16    5 o  208.408   7.9882   0.0000   0.0000  ?   ?   440.024   33.296  ?   ?   208.408   7.9882      ?      ? 
1 1 1    1   16    6 o  129.692   3.5323  168.138   9.1255  159.486   12.260  178.888   13.665  125.988   4.8656  133.397   5.1219 -7.409286 7.064530 
1 1 1    1   16    7 o   66.191   2.9218   43.910   3.8680   43.910   3.8680  ?   ?    66.191   2.9218  ?   ?       ?      ? 
1 1 1    1   16    8 o  126.948   3.4726  162.325   8.8162  160.661   12.384  164.034   12.554  126.290   4.9029  127.606   4.9191 -1.315712 6.945201 
1 1 1    1   16    9 o   37.151   1.5975   13.547   1.0624   13.212   1.2424   14.460   2.0497   36.328   1.7099   37.973   2.6989 -1.645187 3.195001 
1 1 1    1   16   10 o   77.110   1.9982   53.441   2.5991   48.772   2.9131   71.666   5.7556   69.772   2.0876   84.447   3.4078 -14.67485 3.996382 
1 1 1    1   16   11 o   76.619   2.0122   53.610   2.6557   49.038   3.0059   69.872   5.6690   69.932   2.1492   83.306   3.4025 -13.37430 4.024380 
1 1 1    1   16   12 o   60.759   1.7507   32.647   1.8053   29.224   2.0238   45.983   3.9949   53.974   1.8748   67.543   2.9573 -13.56981 3.501455 
1 1 1    1   16   13 o   8.3374   3.6894  -0.3695   1.2170  -0.3695   1.2170  ?   ?    8.3374   3.6894  ?   ?       ?      ? 
1 1 1    1   16   14 o   16.913   3.5438   2.7314   1.1943   4.2115   2.2462   2.1481   1.4101   19.522   5.5119   14.304   4.4556 5.217504 7.087570 
1 1 1    1   16   15 f   13.779   3.1312   1.9707   1.2048  -1.3649   2.2215   3.3605   1.4339   10.131   4.6766   17.427   4.1649 -7.296202 6.262347 
1 1 1    1   16   16 o   24.579   2.7657   6.5215   1.0778   7.1388   2.3391   6.3551   1.2143   24.456   4.9552   24.702   2.4580 -0.2461338 5.531325 
1 1 1    1   16   17 o   12.187   2.6278   1.7348   0.6969   1.7064   0.9489   1.7681   1.0270   12.103   3.6322   12.272   3.7985 -0.1690483 5.255642 
1 1 1    1   17    0 o  140.528   2.6848  197.865   7.5391  193.146   10.402  203.089   10.943  138.770   3.7479  142.286   3.8453 -3.515762 5.369634 
1 1 1    1   17    1 o  164.860   3.1418  271.155   10.306  256.386   13.757  290.043   15.557  159.799   4.3044  169.920   4.5778 -10.12090 6.283644 
1 1 1    1   17    2 o   50.455   1.1953   25.029   1.1916   22.788   1.5460   28.309   1.8705   47.723   1.6197   53.188   1.7584 -5.464878 2.390679 
1 1 1    1   17    3 f  139.482   2.6698  194.153   7.4192  184.895   9.9788  205.597   11.094  135.792   3.6743  143.171   3.8745 -7.378571 5.339679 
1 1 1    1   17    4 f   14.599   3.0723   2.0168   0.9238   2.7305   1.6066   1.6642   1.1292   16.302   4.6806   12.897   3.9811 3.404756 6.144657 
1 1 1    1   17    5 o   84.572   1.7036   70.569   2.8503   65.014   3.7150   78.520   4.4443   80.588   2.3049   88.556   2.5093 -7.967667 3.407260 
1 1 1    1   17    6 o   63.985   1.4276   40.857   1.8214   39.445   2.4658   42.554   2.7023   62.773   1.9640   65.197   2.0724 -2.423351 2.855213 
1 1 1    1   17    7 o  132.163   2.5475  174.679   6.7139  167.430   9.0854  183.400   9.9652  129.165   3.5170  135.161   3.6864 -5.996048 5.094969 
1 1 1    1   17    8 o   89.069   1.8018   78.965   3.1922   74.537   4.2556   84.663   4.8272   86.240   2.4673   91.898   2.6264 -5.658089 3.603537 
1 1 1    1   17    9 o  100.224   1.9955   99.739   3.9682   93.214   5.2307  108.587   6.0909   96.412   2.7127  104.035   2.9273 -7.622704 3.990965 
1 1 1    1   17   10 o   35.280   1.6593   12.433   1.1640   12.077   1.5546   12.888   1.7561   34.710   2.2394   35.849   2.4493 -1.138409 3.318696 
1 1 1    1   17   12 o   22.406   3.5767   6.1500   1.4656   7.1790   1.6982   3.1470   2.9010   26.622   3.1895   18.190   6.4029 8.432528 7.153313 
1 1 1    1   17   13 o   50.789   1.8179   26.507   1.7643   24.888   2.9174   27.440   2.2153   49.440   2.9505   52.138   2.1245 -2.698002 3.635729 
1 1 1    1   17   14 o   18.854   2.4188   3.7055   0.8909   3.3444   1.1995   4.1497   1.3304   17.674   3.5183   20.034   3.3203 -2.360495 4.837626 
1 1 1    1   17   15 o   19.079   3.3428   3.1058   1.0725   6.7767   2.4963   2.2748   1.1877   23.907   5.3548   14.252   4.0029 9.654648 6.685603 
1 1 1    1   17   16 o   8.0028   2.6842  -1.0569   0.9754  -1.3724   2.0182  -0.9608   1.1142   9.1884   4.3110   6.8171   3.1993 2.371291 5.368412 
1 1 1    1   17   17 o   7.9882   2.4730   0.0651   0.7465   0.3936   0.9013  -0.6529   1.3325   8.1809   3.3835   7.7956   3.6075 0.3853774 4.945977 
1 1 1    1   18    0 o   90.520   1.7952   81.867   3.2439   79.322   4.4286   84.813   4.7649   89.008   2.4878   92.033   2.5887 -3.024475 3.590319 
1 1 1    1   18    1 o  196.445   3.7420  388.014   14.702  388.191   20.800  387.837   20.784  196.490   5.2928  196.401   5.2912 0.8923340E-01 7.484048 
1 1 1    1   18    2 o   48.628   1.2827   22.770   1.2211   19.451   1.5453   28.288   1.9923   44.089   1.7525   53.167   1.8736 -9.077862 2.565497 
1 1 1    1   18    3 o  132.357   2.5407  175.657   6.7254  177.014   9.5683  174.331   9.4551  132.862   3.6008  131.853   3.5855 1.009171 5.081498 
1 1 1    1   18    4 o   73.452   1.5570   53.572   2.2730   50.371   3.0175   57.769   3.4558   70.939   2.1269   75.965   2.2746 -5.025620 3.114075 
1 1 1    1   18    5 o   79.976   1.6619   63.974   2.6549   62.559   3.6480   65.566   3.8711   79.039   2.3077   80.912   2.3922 -1.873062 3.323842 
1 1 1    1   18    6 o  158.187   3.0300  250.320   9.5499  238.482   12.849  264.928   14.274  154.051   4.1705  162.323   4.3967 -8.272842 6.060070 
1 1 1    1   18    7 o   39.486   1.7785   15.171   1.3836   18.659   2.1921   12.861   1.7839   43.148   2.5402   35.824   2.4898 7.323677 3.556901 
1 1 1    1   18    8 o   94.190   1.8966   88.968   3.5728   89.687   5.0526   88.250   5.0527   94.571   2.6713   93.808   2.6931 0.7628174 3.793250 
1 1 1    1   18    9 o  127.796   2.4837  164.054   6.3424  160.458   8.7487  168.036   9.2079  126.332   3.4626  129.261   3.5617 -2.928398 4.967453 
1 1 1    1   18   10 o   31.451   2.6661   9.6766   1.5958   9.0573   1.9476   10.942   2.7837   30.000   3.2460   32.902   4.2304 -2.901234 5.332223 
1 1 1    1   18   11 o   36.677   1.5936   13.486   1.1623   13.271   1.5566   13.758   1.7472   36.354   2.1409   37.000   2.3612 -0.6453018 3.187261 
1 1 1    1   18   12 o   44.041   1.4909   19.225   1.2967   17.743   1.6814   21.401   2.0369   41.993   2.0020   46.088   2.2097 -4.095634 2.981784 
1 1 1    1   18   13 o   35.045   1.5724   12.120   1.0743   8.8078   1.4125   16.664   1.6546   29.473   2.3962   40.618   2.0368 -11.14429 3.144864 
1 1 1    1   18   14 o   29.921   2.3265   9.5443   1.2157   8.7603   2.3295   9.8377   1.4251   28.767   4.0488   31.075   2.2931 -2.307261 4.653072 
1 1 1    1   18   15 o   23.366   3.0154   5.9247   1.1103   6.4023   2.4672   5.8034   1.2433   23.096   5.4271   23.637   2.6300 -0.5411549 6.030752 
1 1 1    1   18   16 o   20.890   3.0705   4.7875   1.1006   5.9784   2.2704   4.4216   1.2584   21.594   5.2913   20.187   3.1167 1.406193 6.140992 
1 1 1    1   18   17 o   10.434   2.6718   0.8933   0.7814   2.0324   1.1780  -0.0019   1.0443   13.002   4.0768   7.8658   3.4545 5.136100 5.343637 
1 1 1    1   19    0 o  270.855   5.1745  741.249   28.013  725.906   38.798  757.961   40.490  267.961   7.2394  273.749   7.3954 -5.787842 10.34900 
1 1 1    1   19    1 o   88.383   1.7842   78.087   3.1495   75.886   4.3200   80.584   4.6014   87.058   2.4811   89.709   2.5646 -2.650772 3.568376 
1 1 1    1   19    2 o  115.687   2.2468  133.693   5.1858  128.438   7.0444  139.911   7.6623  113.218   3.1110  118.156   3.2424 -4.938148 4.493505 
1 1 1    1   19    3 o   98.833   1.9594   97.506   3.8617   93.393   5.2256  102.454   5.7319   96.550   2.7062  101.117   2.8343 -4.566597 3.918746 
1 1 1    1   19    4 o  175.215   3.3520  306.204   11.669  287.716   15.470  330.607   17.773  169.166   4.5724  181.264   4.9026 -12.09840 6.703931 
1 1 1    1   19    5 o  203.658   3.8933  416.872   15.814  399.641   21.422  437.507   23.443  199.089   5.3801  208.227   5.6291 -9.137589 7.786679 
1 1 1    1   19    6 o  109.113   2.1457  118.873   4.6652  113.336   6.2807  125.688   6.9678  106.301   2.9542  111.925   3.1127 -5.624283 4.291399 
1 1 1    1   19    7 o  127.122   4.9220  163.137   12.514  163.137   12.514  ?   ?   127.122   4.9220  ?   ?       ?      ? 
1 1 1    1   19    8 o   36.955   2.4718   13.695   1.7455   13.622   2.1667   13.832   2.9462   36.841   2.9406   37.070   3.9738 -0.2285461 4.943541 
1 1 1    1   19    9 o   36.469   2.5437   0.0000   0.0000  ?   ?    13.344   1.8553  ?   ?    36.469   2.5437      ?      ? 
1 1 1    1   19   10 o   52.261   1.4993   27.221   1.5571   25.921   2.0687   28.920   2.3650   50.837   2.0346   53.684   2.2027 -2.846771 2.998610 
1 1 1    1   19   11 o   8.4355   2.6731  -0.7914   0.9745   0.0723   1.3042  -1.8831   1.4662   9.4185   3.9915   7.4525   3.5565 1.965971 5.346138 
1 1 1    1   19   12 o   40.682   1.5127   16.661   1.2261   16.248   1.6543   17.165   1.8262   40.136   2.0609   41.227   2.2149 -1.090252 3.025349 
1 1 1    1   19   13 o   11.631   3.0569   1.1511   0.9529   1.3113   1.2851   0.9555   1.4202   11.905   4.2543   11.357   4.3909 0.5476208 6.113840 
1 1 1    1   19   14 o   20.146   3.1084   5.1666   1.1662   2.8305   2.1503   6.1400   1.3881   15.973   5.5231   24.319   2.8539 -8.346190 6.216835 
1 1 1    1   19   15 o   25.369   2.8690   6.7198   1.1475   8.0671   2.5674   6.3835   1.2827   26.006   5.1185   24.732   2.5932 1.274050 5.737941 
1 1 1    1   19   16 o   12.630   3.1411   1.9833   1.0723   0.1019   2.1293   2.6226   1.2412   10.601   4.7735   14.658   4.0840 -4.056719 6.282149 
1 1 1    1   20    0 o  196.326   3.7539  388.150   14.736  393.907   21.144  382.714   20.548  197.730   5.3467  194.921   5.2708 2.808960 7.507877 
1 1 1    1   20    1 o  118.634   2.3119  141.136   5.4853  140.967   7.7394  141.306   7.7755  118.563   3.2638  118.705   3.2751 -0.1415100 4.623753 
1 1 1    1   20    2 o   68.452   1.5307   46.419   2.0804   43.024   2.7488   50.971   3.1831   65.556   2.0965   71.348   2.2307 -5.792191 3.061301 
1 1 1    1   20    3 o   71.449   1.5703   51.010   2.2396   49.490   3.0562   52.772   3.2912   70.304   2.1736   72.594   2.2669 -2.289497 3.140568 
1 1 1    1   20    4 o  141.797   2.7379  201.370   7.7467  193.707   10.534  210.393   11.431  138.881   3.7926  144.713   3.9497 -5.832062 5.475733 
1 1 1    1   20    5 o  101.532   2.0299  103.183   4.1156   99.990   5.6348  106.835   6.0254   99.856   2.8215  103.207   2.9191 -3.350952 4.059768 
1 1 1    1   20    6 o   92.098   2.6569   83.993   4.8252   78.072   6.2352   92.832   7.6184   88.142   3.5370   96.054   3.9657 -7.911362 5.313890 
1 1 1    1   20    7 o   82.398   2.1187   68.489   3.3750   66.746   5.4957   69.543   4.2764   81.513   3.3710   83.283   2.5674 -1.769737 4.237374 
1 1 1    1   20    8 o   70.461   1.6026   48.506   2.2142   43.819   2.8161   56.097   3.5837   66.125   2.1293   74.797   2.3956 -8.671509 3.205151 
1 1 1    1   20    9 o   73.281   1.6331   52.758   2.3558   47.953   3.0249   60.166   3.7555   69.141   2.1874   77.420   2.4254 -8.278290 3.266134 
1 1 1    1   20   10 o   33.006   1.7337   10.997   1.1391   11.418   1.5570   10.513   1.6710   33.698   2.3102   32.313   2.5856 1.385021 3.467343 
1 1 1    1   20   11 f   40.277   1.5101   16.163   1.2078   14.935   1.5965   17.806   1.8469   38.516   2.0725   42.038   2.1967 -3.521435 3.020117 
1 1 1    1   20   12 o   27.252   1.9494   7.6073   1.0432   7.8146   1.3638   7.3150   1.6195   27.752   2.4571   26.751   3.0271 1.001347 3.898738 
1 1 1    1   20   13 o   19.799   2.3889   4.0643   0.9198   3.6558   1.2057   4.6332   1.4228   18.490   3.3866   21.108   3.3703 -2.618181 4.777816 
1 1 1    1   20   14 o   22.191   3.1123   5.7292   1.2092   5.0377   2.2787   6.0003   1.4266   20.458   5.4641   23.924   2.9815 -3.465752 6.224641 
1 1 1    1   20   15 o   8.0429   2.6858  -1.2873   1.1360  -3.2801   2.0432  -0.3956   1.3668   7.7478   3.8119   8.3381   3.7848 -0.5902681 5.371698 
1 1 1    1   20   16 o   12.295   3.2403   1.7970   1.0902   0.2718   2.2855   2.2462   1.2404   11.043   4.9602   13.548   4.1706 -2.505206 6.480539 
1 1 1    1   21    0 o   32.410   1.8628   10.667   1.1905   12.276   1.6474   8.9074   1.7222   35.010   2.3527   29.810   2.8886 5.199911 3.725503 
1 1 1    1   21    1 o   98.466   1.9784   97.018   3.8909   94.363   5.3388  100.025   5.6823   97.035   2.7510   99.897   2.8441 -2.861267 3.956876 
1 1 1    1   21    2 o  102.110   2.0547  103.446   4.1644   96.275   5.4949  113.124   6.3831   98.004   2.8034  106.216   3.0048 -8.211502 4.109472 
1 1 1    1   21    3 o  165.100   6.3875  276.268   21.091  276.268   21.091  ?   ?   165.100   6.3875  ?   ?       ?      ? 
1 1 1    1   21    4 o  107.794   3.0453  116.962   6.5641  115.978   9.1811  117.990   9.3884  107.336   4.2768  108.253   4.3364 -0.9166870 6.090571 
1 1 1    1   21    5 o   16.853   3.2106   2.9851   1.1554   4.0284   1.5798   1.7857   1.6940   19.633   4.1514   14.073   4.8987 5.560163 6.421135 
1 1 1    1   21    6 o   86.229   1.8219   74.416   3.1374   72.216   4.2977   76.927   4.5906   84.870   2.5319   87.587   2.6206 -2.716637 3.643897 
1 1 1    1   21    7 o  126.007   2.9995  162.124   7.3033  151.873   11.768  168.545   9.3141  122.579   4.8002  129.434   3.5980 -6.855255 5.998947 
1 1 1    1   21    8 o   22.938   2.6833   5.2330   1.1895   4.4112   1.5386   6.4542   1.8756   20.578   3.8805   25.298   3.7070 -4.719906 5.366572 
1 1 1    1   21    9 o   88.775   1.8551   79.271   3.2917   79.053   4.5721   79.506   4.7430   88.658   2.5785   88.893   2.6678 -0.2353516 3.710253 
1 1 1    1   21   10 f   27.132   2.0650   7.4950   1.1067   7.7469   1.4698   7.1652   1.6818   27.691   2.6539   26.574   3.1645 1.117208 4.130034 
1 1 1    1   21   11 o   24.473   2.1357   6.0081   1.0363   5.2335   1.3648   7.0628   1.5924   22.644   3.0135   26.303   3.0271 -3.658897 4.271396 
1 1 1    1   21   12 o   31.049   1.9143   9.6065   1.1697   8.5495   1.4998   11.248   1.8690   28.951   2.5902   33.147   2.8193 -4.196339 3.828517 
1 1 1    1   21   13 o   22.849   2.2040   5.4649   1.0040   5.5833   1.3770   5.3306   1.4670   23.158   2.9732   22.540   3.2544 0.6181316 4.408013 
1 1 1    1   21   14 o   21.557   3.0415   5.5030   1.2121   4.6478   2.0596   5.9562   1.4993   19.496   5.1892   23.619   3.1740 -4.122871 6.082929 
1 1 1    1   21   15 o   21.595   5.7738   0.0000   0.0000  ?   ?    6.4116   2.5427  ?   ?    21.595   5.7738      ?      ? 
1 1 1    1   21   16 o   15.699   3.1588   3.6862   1.1644   0.8952   2.5108   4.4509   1.3143   11.859   5.2668   19.539   3.4889 -7.680745 6.317606 
1 1 1    1   22    1 o   49.670   3.1007   0.0000   0.0000  ?   ?    24.755   3.0802  ?   ?    49.670   3.1007      ?      ? 
1 1 1    1   22    2 o   39.371   1.7933   15.303   1.4004   13.738   1.8419   17.448   2.1558   37.023   2.4875   41.719   2.5837 -4.696560 3.586576 
1 1 1    1   22    3 o   32.872   3.1552   0.0000   0.0000  ?   ?    10.848   2.0743  ?   ?    32.872   3.1552      ?      ? 
1 1 1    1   22    4 o   44.892   1.6912   19.842   1.5050   17.221   1.9820   23.411   2.3129   41.453   2.3907   48.332   2.3927 -6.878822 3.382366 
1 1 1    1   22    5 o   81.186   1.7705   66.013   2.8711   64.716   3.9456   67.473   4.1857   80.344   2.4555   82.029   2.5514 -1.684914 3.541011 
1 1 1    1   22    6 o  135.051   2.6383  182.751   7.0995  174.558   9.5576  192.837   10.604  131.714   3.6282  138.389   3.8313 -6.675735 5.276603 
1 1 1    1   22    7 o  159.918   3.1109  254.160   9.8112  232.863   12.667  286.095   15.511  151.789   4.1726  168.048   4.6151 -16.25879 6.221717 
1 1 1    1   22    8 o   51.687   1.6039   26.026   1.6303   22.561   2.0864   31.460   2.6126   47.407   2.2005   55.968   2.3341 -8.560806 3.207787 
1 1 1    1   22    9 o   41.331   1.6862   17.223   1.3866   17.326   1.8709   17.096   2.0653   41.485   2.2549   41.176   2.5078 0.3087921 3.372490 
1 1 1    1   22   10 o   11.085   3.1547   0.3667   1.1062  -0.4378   1.4684   1.4226   1.6823   9.1280   4.0442   13.043   4.8428 -3.914990 6.309397 
1 1 1    1   22   11 o   11.254   3.0629   0.8803   1.0038   1.4094   1.3274   0.1736   1.5342   12.271   4.3300   10.237   4.3333 2.033961 6.125899 
1 1 1    1   22   12 o   59.408   1.9103   36.558   2.2123   34.626   3.4905   37.856   2.8602   57.897   3.0144   60.920   2.3475 -3.023678 3.820685 
1 1 1    1   22   13 o   9.7104   2.8718   0.1679   0.9900   1.0270   1.3640  -0.7882   1.4391   11.115   4.3018   8.3060   3.8056 2.808875 5.743561 
1 1 1    1   22   14 o   22.313   3.5857   7.2246   1.6335   8.9366   1.9875   3.6607   2.8676   28.319   3.5091   16.307   6.2543 12.01212 7.171456 
1 1 1    1   22   15 o   12.008   3.3049   1.5991   1.1636   0.6186   2.0838   2.0435   1.4027   11.098   4.8769   12.919   4.4614 -1.820857 6.609757 
1 1 1    1   23    0 o   31.176   2.3638   9.9140   1.4460   11.899   2.0217   7.8348   2.0691   34.437   2.9353   27.916   3.7060 6.520958 4.727640 
1 1 1    1   23    1 o   62.598   1.6886   38.811   2.0953   36.034   2.7510   42.647   3.2337   59.968   2.2937   65.227   2.4788 -5.259758 3.377206 
1 1 1    1   23    2 o   61.452   1.6523   37.898   2.0247   38.628   2.7735   37.065   2.9624   62.092   2.2334   60.812   2.4357 1.279850 3.304651 
1 1 1    1   23    3 o   47.011   3.1000   22.187   2.9146   22.187   2.9146  ?   ?    47.011   3.1000  ?   ?       ?      ? 
1 1 1    1   23    4 o   93.920   2.7550   88.515   5.1750   88.515   5.1750  ?   ?    93.920   2.7550  ?   ?       ?      ? 
1 1 1    1   23    5 o   41.242   2.1059   15.663   1.5621   14.062   1.8066   20.405   3.1099   37.446   2.4123   45.038   3.4525 -7.592678 4.211750 
1 1 1    1   23    6 o   52.534   1.8599   25.963   1.7613   23.912   2.0469   31.810   3.4564   48.833   2.0958   56.235   3.0732 -7.401840 3.719831 
1 1 1    1   23    7 o   33.818   2.2911   9.6851   1.3208   8.2692   1.4767   15.348   2.9533   28.681   2.5743   38.956   3.7906 -10.27474 4.582106 
1 1 1    1   23    8 o   10.531   3.4129  -1.5432   1.6310  -2.0581   2.3335  -1.0515   2.2806   10.117   4.7171   10.946   4.9337 -0.8286362 6.825881 
1 1 1    1   23    9 o   29.943   2.8675   9.0283   1.6980   10.453   2.6550   8.0424   2.2088   31.881   4.1639   28.004   3.9437 3.876707 5.735057 
1 1 1    1   23   10 o   47.610   2.1325   23.184   2.0192   20.129   2.8162   26.417   2.8967   44.323   3.1769   50.897   2.8456 -6.574024 4.265017 
1 1 1    1   23   11 o   36.209   2.2776   13.542   1.6469   12.548   2.2846   14.618   2.3762   34.804   3.2821   37.614   3.1587 -2.809547 4.555130 
1 1 1    1   23   13 o   12.178   3.6043   0.8207   1.5206  -0.3939   2.3750   1.6645   1.9795   11.128   5.0242   13.229   5.1694 -2.101202 7.208682 
1 1 1    1   23   14 o   19.296   3.7080   4.3280   1.4691   7.6277   2.5513   2.6912   1.7969   24.041   5.4335   14.552   5.0472 9.489638 7.415998 
1 1 1    1   23   15 o   11.020   3.3935   0.6756   1.3543   1.1814   2.2335   0.3815   1.7032   11.965   5.1517   10.075   4.4184 1.890377 6.786911 
1 1 1    1   24    0 o  100.683   2.0711  101.187   4.1513   96.210   5.5603  107.454   6.2400   97.913   2.8394  103.453   3.0159 -5.539978 4.142210 
1 1 1    1   24    1 o   43.628   1.9885   19.465   1.7012   21.834   2.2906   16.550   2.5404   46.664   2.4544   40.592   3.1292 6.071842 3.976916 
1 1 1    1   24    2 o   55.785   1.6786   31.271   1.8683   32.625   2.5923   29.808   2.6951   57.050   2.2719   54.519   2.4717 2.530491 3.357216 
1 1 1    1   24    3 o   34.259   2.1668   11.751   1.4822   10.975   2.0317   12.635   2.1671   33.053   3.0734   35.466   3.0552 -2.413395 4.333592 
1 1 1    1   24    4 o   42.203   1.8060   17.766   1.5162   16.860   2.0226   18.928   2.2908   40.988   2.4672   43.418   2.6381 -2.429592 3.612014 
1 1 1    1   24    5 o   48.122   1.7059   22.817   1.6264   19.944   2.1338   26.801   2.5124   44.574   2.3935   51.669   2.4312 -7.094616 3.411736 
1 1 1    1   24    6 o   17.198   3.4227   3.1587   1.3062   4.3540   1.7230   1.5431   2.0031   20.320   4.3653   14.077   5.2730 6.243017 6.845408 
1 1 1    1   24    7 o   24.008   3.0502   5.8233   1.4170   4.9309   1.8323   7.1513   2.2351   21.571   4.3994   26.445   4.2260 -4.873243 6.100318 
1 1 1    1   24    8 o   30.893   2.2765   9.3537   1.3810   7.7524   1.7665   11.870   2.2146   27.619   3.1980   34.168   3.2407 -6.549461 4.552929 
1 1 1    1   24    9 o   36.895   1.8565   13.839   1.3592   13.812   1.8123   13.873   2.0547   36.893   2.4562   36.898   2.7844 -0.4764557E-02 3.712907 
1 1 1    1   24   10 o   46.684   2.3140   22.023   2.0741   20.847   2.5653   24.242   3.5245   45.105   2.8436   48.263   3.6514 -3.158104 4.628040 
1 1 1    1   24   11 o   23.651   2.4454   5.7171   1.1331   5.1382   1.4381   6.6648   1.8399   22.184   3.2415   25.119   3.6625 -2.935215 4.890882 
1 1 1    1   24   12 o   11.473   3.1927   1.0895   1.0760   1.3967   1.3556   0.5662   1.7692   11.878   4.3570   11.069   4.6678 0.8095474 6.385325 
1 1 1    1   24   13 o   12.884   3.3251   1.8254   1.1035   1.4957   1.4370   2.2995   1.7229   11.901   4.4644   13.867   4.9290 -1.966162 6.650269 
1 1 1    1   24   14 o   12.670   3.2100   1.8735   1.0808   2.6464   1.4950   1.0273   1.5642   14.436   4.6018   10.905   4.4767 3.531619 6.420084 
1 1 1    1   25    0 o   70.221   1.7239   49.540   2.4110   50.249   3.2764   48.702   3.5605   70.781   2.3145   69.661   2.5556 1.120140 3.447879 
1 1 1    1   25    1 o   72.587   1.7608   49.831   2.4484   43.076   2.9860   63.691   4.2773   65.534   2.2782   79.640   2.6854 -14.10628 3.521559 
1 1 1    1   25    2 o   22.223   3.2280   4.8547   1.4071   3.2246   1.8179   7.2908   2.2223   17.584   4.9566   26.861   4.1366 -9.277027 6.455975 
1 1 1    1   25    3 o   58.627   1.6750   34.386   1.9523   33.528   2.6082   35.480   2.9443   57.807   2.2559   59.446   2.4765 -1.638813 3.349932 
1 1 1    1   25    4 o   26.160   2.6495   6.9793   1.3668   7.3704   1.8204   6.4740   2.0693   27.034   3.3669   25.286   4.0918 1.748106 5.298934 
1 1 1    1   25    5 o   27.905   2.6956   8.5633   1.3567   10.713   1.7924   5.6793   2.0759   32.611   2.7482   23.199   4.6380 9.411364 5.391123 
1 1 1    1   25    6 o   45.227   1.7638   20.269   1.5622   18.972   1.9888   22.356   2.5242   43.402   2.2912   47.052   2.6823 -3.650043 3.527664 
1 1 1    1   25    7 o   27.910   3.9105   0.0000   0.0000  ?   ?    7.9830   2.1828  ?   ?    27.910   3.9105      ?      ? 
1 1 1    1   25    8 o   15.308   4.2752   1.6095   1.7067   1.3885   1.9588   2.3063   3.4781   13.398   5.1614   17.217   6.8170 -3.819035 8.550481 
1 1 1    1   25    9 o   20.822   3.0256   4.9503   1.1910   5.7975   1.5068   3.5394   1.9445   23.744   3.1730   17.900   5.1525 5.843885 6.051106 
1 1 1    1   25   10 o   8.4885   2.7483  -0.8896   1.0595  -0.3768   1.3444  -1.7301   1.7212   8.6473   3.8461   8.3297   3.9267 0.3176165 5.496514 
1 1 1    1   25   11 o   30.994   2.1367   10.365   1.2745   11.488   1.6591   8.7485   1.9908   33.337   2.4884   28.652   3.4741 4.685207 4.273308 
1 1 1    1   25   12 o   10.314   3.0717   0.5713   1.0651   0.7188   1.3511   0.3292   1.7311   10.214   4.1714   10.414   4.5101 -0.1997013 6.143376 
1 1 1    1   25   13 o   35.279   1.9568   13.516   1.3763   13.970   1.8981   13.011   1.9987   36.034   2.6337   34.523   2.8948 1.511482 3.913594 
1 1 1    1   25   14 o   21.890   3.3920   6.7744   1.4042   4.9696   2.4755   7.6306   1.7051   17.883   5.9316   25.898   3.2920 -8.015499 6.783904 
1 1 1    1   26    0 o   82.115   1.8557   65.517   2.9639   58.828   3.7085   77.344   4.9312   76.537   2.4227   87.694   2.8116 -11.15756 3.711399 
1 1 1    1   26    1 o   92.338   1.9826   84.632   3.6164   78.999   4.6984   92.821   5.6647   88.647   2.6501   96.029   2.9495 -7.382240 3.965139 
1 1 1    1   26    2 o   53.469   1.7828   29.080   1.8803   31.446   2.5286   26.153   2.8124   55.959   2.2593   50.980   2.7583 4.979504 3.565516 
1 1 1    1   26    3 o   22.771   3.2069   5.3267   1.3925   4.5963   1.7996   6.4162   2.1981   20.849   4.4471   24.693   4.6219 -3.843924 6.413888 
1 1 1    1   26    4 o   17.041   3.6186   2.9457   1.3049   2.5864   1.6612   3.5246   2.1089   15.800   4.8189   18.283   5.3995 -2.483131 7.237140 
1 1 1    1   26    5 o   23.549   2.9871   6.0062   1.3051   6.5876   1.6510   5.0379   2.1308   25.466   3.2416   21.631   5.0183 3.835297 5.974271 
1 1 1    1   26    6 f   22.830   4.2079   4.9128   1.7589   3.9020   2.0309   7.9464   3.5183   18.988   5.1979   26.671   6.6187 -7.683901 8.415728 
1 1 1    1   26    7 o   21.811   3.0528   4.8031   1.2895   3.6197   1.6403   6.7181   2.0866   18.224   4.5171   25.398   4.1079 -7.173407 6.105671 
1 1 1    1   26    8 o   11.877   3.3217   0.9646   1.1376   1.1532   1.3999   0.5982   1.9518   11.761   4.4076   11.992   4.9708 -0.2318821 6.643433 
1 1 1    1   26    9 o   11.290   3.2534   0.7257   1.1399   1.0079   1.4103   0.1937   1.9360   11.358   4.3786   11.222   4.8130 0.1352825 6.506711 
1 1 1    1   26   10 o   24.818   2.3907   6.5964   1.1523   6.7943   1.4812   6.2931   1.8340   25.484   2.9062   24.152   3.7968 1.331850 4.781407 
1 1 1    1   26   11 o   15.618   3.4782   2.2725   1.1528   1.3534   1.3550   4.6818   2.1939   11.745   4.3491   19.492   5.4293 -7.747643 6.956442 
1 1 1    1   26   12 o   9.3992   2.9609  -0.1441   1.1502   0.4831   1.5175  -0.9910   1.7634   10.038   4.2816   8.7606   4.0909 1.277147 5.921760 
1 1 1    1   26   13 o   18.118   3.2261   4.1233   1.1755   4.7176   1.6760   3.5479   1.6492   19.582   4.3887   16.653   4.7298 2.929501 6.452237 
1 1 1    1   27    0 o   41.643   2.0452   15.628   1.5940   12.465   1.8895   23.434   2.9685   35.153   2.6874   48.133   3.0836 -12.97996 4.090346 
1 1 1    1   27    1 o   19.440   3.7081   3.7354   1.4187   3.0014   1.7333   5.2246   2.4691   16.873   4.8673   22.007   5.5955 -5.134319 7.416235 
1 1 1    1   27    2 o   52.870   2.1163   29.320   2.0587   31.175   2.5142   25.547   3.5864   55.638   2.2594   50.102   3.5791 5.535954 4.232618 
1 1 1    1   27    3 o  103.899   3.1034  107.001   6.2455   95.803   7.7608  127.582   10.521   96.711   4.0124  111.088   4.7354 -14.37696 6.206723 
1 1 1    1   27    4 o   51.703   2.4939   26.652   2.4064   25.591   2.8948   29.026   4.3291   50.247   2.8806   53.159   4.0719 -2.911461 4.987760 
1 1 1    1   27    5 o   29.378   2.3641   8.2235   1.3370   6.5957   1.6426   11.419   2.3013   25.395   3.2341   33.362   3.4490 -7.967571 4.728120 
1 1 1    1   27    6 o   38.868   1.8166   15.133   1.3827   14.348   1.7641   16.384   2.2266   37.630   2.3440   40.106   2.7759 -2.475723 3.633137 
1 1 1    1   27    7 o   26.988   2.4996   7.0786   1.3032   5.7338   1.6097   9.6363   2.2200   23.536   3.4197   30.440   3.6465 -6.904795 4.999155 
1 1 1    1   27    8 o   26.650   2.4155   6.8275   1.2360   5.1576   1.5219   10.063   2.1185   22.236   3.4223   31.064   3.4098 -8.828848 4.831040 
1 1 1    1   27    9 o   49.472   1.6292   25.042   1.5959   24.215   2.0989   26.176   2.4572   48.594   2.1596   50.351   2.4401 -1.756157 3.258476 
1 1 1    1   27   10 o   36.875   1.7702   13.995   1.2856   13.213   1.6606   15.165   2.0312   35.707   2.3252   38.042   2.6696 -2.335003 3.540302 
1 1 1    1   27   11 o   10.775   3.3565   0.2339   1.3902   0.5802   2.1528  -0.0139   1.8209   11.484   5.0023   10.066   4.4767 1.418264 6.712979 
1 1 1    1   27   12 o   11.974   3.3409   1.5416   1.1780   1.5787   1.5880   1.4962   1.7565   11.968   4.6396   11.979   4.8085 -0.1148891E-01 6.681877 
1 1 1    1   28    2 o   8.5240   3.0280  -4.2951   1.3956  -4.4807   1.5552  -3.5276   3.1625   5.9637   2.9920   11.084   5.2652 -5.120648 6.055951 
1 1 1    1   28    3 o   32.584   2.2648   10.285   1.3980   9.1849   1.6874   12.693   2.4967   30.039   2.8086   35.128   3.5538 -5.088488 4.529643 
1 1 1    1   28    4 o   15.931   3.3760   2.8683   1.2083   3.6011   1.4638   1.3015   2.1404   18.264   4.1073   13.598   5.3591 4.665458 6.752058 
1 1 1    1   28    5 o   28.701   2.3947   7.8592   1.3065   6.6351   1.5766   10.543   2.3344   25.458   3.0965   31.945   3.6539 -6.487036 4.789469 
1 1 1    1   28    6 o   41.306   1.8046   16.991   1.4395   15.847   1.7895   19.088   2.4231   39.477   2.2665   43.134   2.8088 -3.657139 3.609253 
1 1 1    1   28    7 f   29.051   2.3369   8.2565   1.3067   6.9175   1.6030   10.908   2.2559   25.826   3.1036   32.276   3.4947 -6.450193 4.673868 
1 1 1    1   28    8 o   10.475   3.2014   0.2197   1.1866   0.3385   1.4695  -0.0028   2.0118   10.039   4.2449   10.911   4.7934 -0.8716240 6.402835 
1 1 1    1   28    9 o   36.359   1.9147   13.612   1.3647   12.603   1.7397   15.225   2.2004   34.768   2.5019   37.949   2.8991 -3.181149 3.829412 
1 1 1    1   28   10 o   23.561   2.7432   6.3613   1.2221   6.4332   1.5650   6.2490   1.9564   24.270   3.2242   22.852   4.4389 1.418268 5.486326 
1 1 1    1   28   11 o   10.889   3.2697   0.8055   1.2709   1.4113   1.6849   0.0057   1.9359   11.712   4.7060   10.065   4.5407 1.647589 6.539464 
1 1 1    1   28   12 o   10.780   3.6529  -1.4515   1.9733  -2.6863   2.3511   1.4915   3.6297   8.5122   4.1600   13.048   6.0057 -4.535573 7.305743 
1 1 1    1   29    0 o   40.364   1.8844   15.027   1.4311   12.307   1.7059   21.492   2.6296   34.826   2.4491   45.901   2.8644 -11.07488 3.768729 
1 1 1    1   29    1 f   27.930   2.5244   7.2675   1.3285   5.8604   1.5859   10.578   2.4326   23.892   3.3190   31.969   3.8046 -8.076756 5.048831 
1 1 1    1   29    2 o   12.663   3.4362  -0.3336   1.5631   3.0495   2.1506  -4.1224   2.2759   16.980   5.5287   8.3463   4.0822 8.633399 6.872447 
1 1 1    1   29    3 o   10.079   3.2254  -1.0445   1.2947  -1.5435   1.5631   0.0465   2.3111   8.0555   3.7821   12.102   5.2258 -4.046696 6.450849 
1 1 1    1   29    4 o   17.461   3.0920   3.7215   1.2664   5.3830   1.5460   0.3328   2.2079   22.785   3.3925   12.137   5.1703 10.64846 6.183932 
1 1 1    1   29    5 o   24.442   2.8517   6.0872   1.2593   5.5913   1.4983   7.2802   2.3241   23.218   3.2266   25.665   4.7030 -2.446842 5.703391 
1 1 1    1   29    6 o   15.943   3.4241   2.9400   1.1897   3.3124   1.4639   2.2155   2.0418   17.181   4.2728   14.705   5.3518 2.476117 6.848266 
1 1 1    1   29    7 o   11.747   3.3935   0.8053   1.2046   0.4677   1.4813   1.4646   2.0700   10.298   4.3033   13.197   5.2482 -2.898278 6.786903 
1 1 1    1   29    8 o   26.176   3.1899   7.0712   1.3678   6.4349   1.5399   9.4503   2.9777   24.583   3.1320   27.768   5.5581 -3.185112 6.379805 
1 1 1    1   29    9 o   15.207   3.8052   2.2157   1.3321   1.2521   1.5471   4.9789   2.6197   11.528   4.5520   18.886   6.0989 -7.358253 7.610387 
1 1 1    1   29   10 o   32.419   2.6744   11.353   1.7341   11.353   1.7341  ?   ?    32.419   2.6744  ?   ?       ?      ? 
1 1 1    1   29   11 o   12.405   3.8054   1.3137   1.7056   1.0970   2.1658   1.6676   2.7676   11.759   5.0681   13.050   5.6781 -1.291064 7.610901 
1 1 1    1   30    0 o   12.382   3.5282   0.9007   1.2462   0.7125   1.4872   1.3443   2.2835   10.987   4.4186   13.777   5.5018 -2.789738 7.056442 
1 1 1    1   30    1 o   11.421   3.4481   0.0566   1.3057  -0.3990   1.5733   1.0647   2.3405   9.4051   4.1741   13.437   5.4894 -4.031482 6.896126 
1 1 1    1   30    2 o   16.634   4.0231   2.9611   1.6056   2.8370   2.1751   3.1097   2.3801   16.294   5.5600   16.973   5.8162 -0.6789703 8.046221 
1 1 1    1   30    3 o   20.519   3.3674   4.6847   1.2927   4.6495   1.5730   4.7581   2.2685   20.685   3.9439   20.352   5.4592 0.3333569 6.734739 
1 1 1    1   30    4 o   30.700   2.4342   9.9737   1.3933   10.102   1.6995   9.7105   2.4335   31.287   2.7160   30.113   4.0405 1.173595 4.868492 
1 1 1    1   30    5 o   25.531   2.6894   6.6254   1.3161   5.6894   1.6066   8.5354   2.2949   23.103   3.4770   27.960   4.1040 -4.856657 5.378832 
1 1 1    1   30    6 o   12.250   3.5423   0.8612   1.3031   0.3502   1.5817   1.9409   2.2992   10.306   4.3829   14.193   5.5661 -3.886616 7.084620 
1 1 1    1   30    7 o   10.149   3.2207  -0.2285   1.3017   0.0707   1.5716  -0.8823   2.3229   9.7857   4.2682   10.512   4.8243 -0.7267628 6.441354 
1 1 1    1   30    8 o   17.198   4.3435   2.5326   1.4850   1.5683   1.6167   7.7391   3.7566   12.263   4.6981   22.133   7.3070 -9.870176 8.687023 
1 1 1    1   30    9 f   18.675   4.3819   5.5701   1.9479   5.9413   2.2673   4.5240   3.8061   20.819   5.4004   16.531   6.9021 4.287975 8.763765 
1 1 1    1   30   10 o   22.467   3.6419   6.7438   1.5574   6.9605   1.8957   6.2940   2.7314   24.430   3.8799   20.503   6.1645 3.926886 7.283852 
1 1 1    1   31    0 o   19.880   3.2647   4.8732   1.2763   5.8090   1.5543   2.9357   2.2365   23.516   3.3048   16.245   5.6312 7.270493 6.529337 
1 1 1    1   31    1 o   21.579   3.3730   5.1601   1.3445   4.8331   1.6279   5.8619   2.3846   20.879   4.0427   22.278   5.4004 -1.398802 6.745933 
1 1 1    1   31    2 f   33.691   2.3225   12.357   1.4663   13.198   1.8279   10.838   2.4555   35.709   2.5595   31.673   3.8763 4.035511 4.645062 
1 1 1    1   31    3 o   15.886   3.7227   2.2837   1.2983   1.3568   1.5242   4.7350   2.4786   12.126   4.5860   19.646   5.8653 -7.519601 7.445407 
1 1 1    1   31    4 o   25.962   2.9653   7.4126   1.4003   7.2437   1.7010   7.7680   2.4669   26.121   3.2560   25.804   4.9568 0.3163033 5.930562 
1 1 1    1   31    5 o   10.465   3.2736  -0.0141   1.3350   0.6248   1.5898  -1.5421   2.4586   10.713   4.4662   10.217   4.7874 0.4956408 6.547179 
1 1 1    1   31    6 o   13.379   4.1489   1.2081   1.8530   0.9268   2.1172   2.1290   3.8309   11.835   5.0530   14.922   6.5819 -3.087431 8.297894 
1 1 1    1   31    7 o   12.593   3.5631   0.4586   1.5966   3.6514   2.3400  -2.3226   2.1840   16.470   5.7551   8.7157   4.2025 7.754325 7.126154 
1 1 1    1   31    8 o   18.483   3.6537   4.8535   1.4321   5.4279   1.7572   3.7173   2.4714   20.971   4.3366   15.994   5.8815 4.977284 7.307415 
1 1 1    1   31    9 o   12.888   3.5902   1.9507   1.3936   2.4988   1.8441   1.2211   2.1279   13.881   5.0828   11.895   5.0718 1.986156 7.180416 
1 1 1    1   32    0 o   9.7406   3.2061  -1.1163   1.4646  -0.3807   1.7389  -2.9122   2.7170   9.6415   4.3288   9.8397   4.7304 -0.1981916 6.412112 
1 1 1    1   32    1 o   9.2718   3.0456  -1.3985   1.4222   0.0136   1.6843  -4.9062   2.6547   9.9931   4.3881   8.5506   4.2248 1.442523 6.091291 
1 1 1    1   32    2 o   20.301   3.7457   4.8183   1.4485   4.3500   1.7379   5.8841   2.6215   19.202   4.5825   21.401   5.9263 -2.198627 7.491301 
1 1 1    1   32    3 o   12.058   3.9533  -0.4047   1.4661  -0.6117   1.5630   1.1109   4.2301   8.8409   4.0221   15.274   6.8072 -6.433337 7.906686 
1 1 1    1   32    4 o   13.944   4.3618   1.4947   2.2881   1.6809   2.7132   1.0360   4.2579   13.545   5.7497   14.342   6.5606 -0.7965698 8.723578 
1 1 1    1   32    5 o   15.615   3.9775   2.9554   1.5061   2.5496   1.8219   3.8309   2.6765   14.440   5.0751   16.789   6.1257 -2.348485 7.954968 
1 1 1    1   32    6 o   18.188   3.9737   4.5439   1.5502   4.1694   1.9504   5.1863   2.5544   17.610   5.1901   18.765   6.0187 -1.154963 7.947452 
1 1 1    1   32    7 o   16.240   3.8866   3.5914   1.4930   3.1514   1.9766   4.1761   2.2783   15.317   5.2954   17.163   5.6904 -1.845804 7.773169 
1 1 1    1   32    8 o   21.096   3.8638   6.4045   1.6325   6.4967   2.1204   6.2704   2.5583   21.995   4.9412   20.197   5.9414 1.798164 7.727606 
1 1 1    1   33    2 o   10.066   3.2328  -0.4717   1.4555   0.5603   1.7348  -2.9245   2.6745   10.678   4.5670   9.4548   4.5767 1.222945 6.465568 
1 1 1    1   33    3 o   23.109   3.7747   7.0924   1.6621   7.4809   2.0132   6.2608   2.9456   25.560   3.9382   20.659   6.4407 4.901077 7.549301 
1 1 1    1   33    4 o   17.850   4.1342   4.1082   1.6148   3.0130   1.9401   6.5772   2.9130   15.005   5.2406   20.695   6.3955 -5.689133 8.268404 
1 1 1    1   33    5 o   12.456   3.6776   1.4524   1.5903   2.3616   2.0907   0.2040   2.4498   13.714   5.3221   11.198   5.0768 2.516941 7.355145 
1 1 1    1   33    6 o   11.308   3.5446   0.5425   1.5755   0.8551   1.9640  -0.0217   2.6386   11.281   4.8432   11.336   5.1768 -0.5483913E-01 7.089114 
1 1 1    1   34    0 o   25.032   3.4504   8.3873   1.5852   9.3388   1.9757   6.6681   2.6558   28.709   3.4409   21.355   5.9818 7.354765 6.900857 
1 1 1    1   34    1 o   19.852   4.2971   5.7549   1.7357   5.5785   1.9763   6.3497   3.6297   20.752   4.8451   18.953   7.0983 1.798864 8.594270 
1 1 1    1   34    2 o   25.052   3.4270   7.5522   1.5753   6.5755   1.9130   9.6096   2.7763   23.220   4.2799   26.884   5.3534 -3.663948 6.853973 
1 1 1    1   34    3 o   15.326   3.9878   3.1879   1.5773   3.2849   1.9142   2.9829   2.7841   15.691   5.2159   14.961   6.0336 0.7301683 7.975619 
1 1 1    1   34    4 o   15.395   4.1148   3.1663   1.6720   2.6653   2.0748   4.0943   2.8238   14.292   5.3639   16.498   6.2414 -2.205697 8.229616 
1 1 1    1   35    0 o   10.368   3.3933  -0.5573   1.5713  -1.4616   1.9427   1.1535   2.6720   8.5358   4.0783   12.200   5.4245 -3.664230 6.786575 
1 1 1    1   35    1 o   12.593   3.9170   1.4728   1.9595   2.7942   2.7686   0.1465   2.7736   13.969   5.8625   11.217   5.1963 2.751459 7.833927 
1 1 1    2    0    0 o  200.684   5.4043  404.276   21.588  418.983   31.625  391.442   29.542  204.089   7.7723  197.278   7.5112 0.000000 0.000000 
1 1 1    2    0    1 o  489.691   18.790  2431.89  183.436  2431.89  183.436  ?   ?   489.691   18.790  ?   ?  0.000000 0.000000 
1 1 1    2    0    3 o  276.330   7.4314  768.491   41.005  768.491   41.005  ?   ?   276.330   7.4314  ?   ?  0.000000 0.000000 
1 1 1    2    0    4 o   94.329   2.5601   89.228   4.8219   89.228   4.8219  ?   ?    94.329   2.5601  ?   ?  0.000000 0.000000 
1 1 1    2    0    5 o  108.283   2.9361  117.619   6.3482  117.619   6.3482  ?   ?   108.283   2.9361  ?   ?  0.000000 0.000000 
1 1 1    2    0    7 o  137.531   3.7245  189.926   10.228  189.926   10.228  ?   ?   137.531   3.7245  ?   ?  0.000000 0.000000 
1 1 1    2    0   10 o   99.754   2.7246   99.812   5.4269   99.812   5.4269  ?   ?    99.754   2.7246  ?   ?  0.000000 0.000000 
1 1 1    2    0   11 o   54.578   1.6769   29.883   1.8266   29.883   1.8266  ?   ?    54.578   1.6769  ?   ?  0.000000 0.000000 
1 1 1    2    0   13 o   25.726   1.9413   6.7358   0.9876   6.7358   0.9876  ?   ?    25.726   1.9413  ?   ?  0.000000 0.000000 
1 1 1    2    0   14 o   85.739   2.3953   73.815   4.1003   73.815   4.1003  ?   ?    85.739   2.3953  ?   ?  0.000000 0.000000 
1 1 1    2    0   17 o   5.5249   3.5465   0.1152   0.8594   0.1152   0.8594  ?   ?    5.5249   3.5465  ?   ?  0.000000 0.000000 
1 1 1    2    0   18 o   10.178   4.8909   1.6394   1.1415   1.6394   1.1415  ?   ?    10.178   4.8909  ?   ?  0.000000 0.000000 
1 1 1    2    0   19 o   4.9241   3.1304   0.1609   0.6549   0.1609   0.6549  ?   ?    4.9241   3.1304  ?   ?  0.000000 0.000000 
1 1 1    2    1    0 o  198.335   3.7501  393.306   14.857  406.026   21.681  382.047   20.398  201.348   5.3840  195.321   5.2217 6.027191 7.500280 
1 1 1    2    1    1 f  459.902   8.7574  2130.34   80.465  2195.25  117.107  2072.29  110.749  466.475   12.552  453.328   12.215 13.14697 17.51478 
1 1 1    2    1    2 f  244.589   4.6301  599.989   22.644  607.836   32.444  592.536   31.619  246.143   6.5905  243.035   6.5051 3.107574 9.260136 
1 1 1    2    1    3 o  130.564   2.4995  170.745   6.5251  173.338   9.3645  168.299   9.0971  131.525   3.5600  129.603   3.5096 1.922043 4.999074 
1 1 1    2    1    4 o  195.263   4.1931  396.857   15.064  420.404   18.364  348.430   26.336  204.677   4.4862  185.848   7.0855 18.82907 8.386296 
1 1 1    2    1    5 o  137.204   3.1290  191.296   8.4782  218.769   11.751  161.466   12.245  147.656   3.9791  126.751   4.8302 20.90582 6.258086 
1 1 1    2    1    6 o   40.012   1.9999   16.023   1.6004   16.023   1.6004  ?   ?    40.012   1.9999  ?   ?       ?      ? 
1 1 1    2    1    7 o   64.307   2.6297   0.0000   0.0000  ?   ?    41.434   3.3822  ?   ?    64.307   2.6297      ?      ? 
1 1 1    2    1    8 o   65.598   1.3190   43.058   1.7302   42.277   2.4213   43.872   2.4732   64.991   1.8628   66.205   1.8678 -1.213989 2.637932 
1 1 1    2    1   10 o  155.542   2.9670  242.853   9.2294  244.156   13.117  241.575   12.989  155.954   4.2054  155.130   4.1864 0.8238831 5.933925 
1 1 1    2    1   11 o  169.068   3.2229  287.369   10.898  286.233   15.363  288.519   15.461  168.733   4.5525  169.403   4.5633 -0.6702423 6.445842 
1 1 1    2    1   12 o  149.764   2.8614  224.513   8.5384  213.867   11.489  237.647   12.761  145.840   3.9390  153.688   4.1516 -7.847641 5.722885 
1 1 1    2    1   13 o   20.454   1.5892   4.1895   0.6497   4.1062   0.9005   4.2800   0.9384   20.243   2.2242   20.666   2.2705 -0.4229565 3.178406 
1 1 1    2    1   15 o   50.199   1.7184   25.396   1.7250   25.594   2.4300   25.195   2.4492   50.399   2.4108   49.999   2.4493 0.4006424 3.436701 
1 1 1    2    1   16 o   10.675   2.4162   1.1508   0.5821   1.2125   0.8410   1.0941   0.8064   10.903   3.4491   10.446   3.3847 0.4571486 4.832463 
1 1 1    2    1   17 o   14.528   2.0507   2.3199   0.5722   1.6741   0.8738   2.8048   0.7571   12.467   3.4079   16.589   2.2819 -4.122214 4.101351 
1 1 1    2    1   18 o   34.389   1.3469   12.142   0.8686   12.189   1.0608   12.047   1.5132   34.637   1.5314   34.141   2.2161 0.4963417 2.693704 
1 1 1    2    1   19 o   16.213   1.5051   2.7530   0.4870   3.0164   0.7085   2.5172   0.6705   16.960   2.0886   15.466   2.1676 1.494570 3.010107 
1 1 1    2    2    0 o  203.103   3.8528  412.528   15.631  425.532   22.790  400.976   21.480  206.116   5.5285  200.090   5.3676 6.026031 7.705566 
1 1 1    2    2    1 o  239.066   4.5227  572.717   21.619  565.267   30.174  580.575   30.990  237.473   6.3532  240.659   6.4387 -3.186249 9.045379 
1 1 1    2    2    2 o   95.718   1.8259   90.950   3.4740   97.973   5.2771   85.578   4.6150   98.952   2.6665   92.484   2.4950 6.467537 3.651781 
1 1 1    2    2    3 o  165.590   3.1402  274.507   10.382  285.022   15.233  265.387   14.187  168.535   4.5191  162.645   4.3614 5.889481 6.280447 
1 1 1    2    2    4 o  152.427   2.8934  233.006   8.8198  234.923   12.578  231.152   12.370  153.042   4.1095  151.812   4.0742 1.229385 5.786765 
1 1 1    2    2    5 o  139.640   3.7666  195.370   10.484  205.902   15.611  186.716   14.151  143.033   5.4572  136.248   5.1930 6.785446 7.533172 
1 1 1    2    2    6 o   45.984   2.1611   21.166   1.9875   21.166   1.9875  ?   ?    45.984   2.1611  ?   ?       ?      ? 
1 1 1    2    2    7 o  139.357   3.0933  192.742   7.3254  190.536   8.3620  200.022   15.190  137.857   3.0328  140.857   5.3921 -2.999756 6.186540 
1 1 1    2    2    8 f   72.476   1.6798   51.626   2.0621   50.787   2.3472   54.462   4.3167   71.239   1.6474   73.713   2.9280 -2.473793 3.359671 
1 1 1    2    2    9 o  130.848   2.8556  175.264   6.6912  179.807   7.9269  164.003   12.480  133.964   2.9586  127.731   4.8851 6.232841 5.711211 
1 1 1    2    2   10 o   45.780   1.0703   20.909   0.9783   19.953   1.3372   22.010   1.4351   44.658   1.4972   46.903   1.5299 -2.245472 2.140587 
1 1 1    2    2   11 o   68.654   1.3922   46.787   1.9002   43.799   2.5250   50.688   2.8854   66.149   1.9086   71.158   2.0275 -5.008598 2.784469 
1 1 1    2    2   12 o   85.081   2.3691   0.0000   0.0000  ?   ?    72.534   4.0313  ?   ?    85.081   2.3691      ?      ? 
1 1 1    2    2   13 o   37.954   1.6508   0.0000   0.0000  ?   ?    14.422   1.2531  ?   ?    37.954   1.6508      ?      ? 
1 1 1    2    2   15 o   79.723   2.2815   0.0000   0.0000  ?   ?    64.001   3.6377  ?   ?    79.723   2.2815      ?      ? 
1 1 1    2    2   16 o   55.258   1.2432   30.434   1.3627   33.296   2.0958   28.339   1.7935   57.468   1.8234   53.048   1.6905 4.420376 2.486476 
1 1 1    2    2   17 o   22.411   1.4077   5.0005   0.6250   5.9526   0.9627   4.3071   0.8216   24.220   1.9874   20.601   1.9940 3.618866 2.815309 
1 1 1    2    2   18 o   9.8134   2.1561   0.9409   0.6191   1.8295   0.7376  -1.1774   1.1387   12.926   2.9215   6.7010   3.1719 6.224946 4.312285 
1 1 1    2    2   19 o   8.2565   1.9572   0.4216   0.4720   1.4077   0.6841  -0.4747   0.6522   11.114   3.0053   5.3986   2.5081 5.715758 3.914364 
1 1 1    2    3    0 o  156.565   2.9611  245.332   9.2710  247.658   13.235  243.090   12.990  157.293   4.2073  155.837   4.1679 1.455948 5.922185 
1 1 1    2    3    1 o  306.055   5.7987  940.109   35.475  922.226   49.196  959.481   51.203  303.038   8.1171  309.072   8.2833 -6.033264 11.59742 
1 1 1    2    3    2 o   96.506   1.8417   92.584   3.5365   99.066   5.3373   87.511   4.7217   99.495   2.6822   93.517   2.5245 5.978050 3.683405 
1 1 1    2    3    3 o  107.772   2.9158  116.322   6.2849  116.322   6.2849  ?   ?   107.772   2.9158  ?   ?       ?      ? 
1 1 1    2    3    4 f  318.856   8.7458  1045.25   55.760  1059.21   79.898  1031.98   77.855  320.874   12.450  316.838   12.286 4.035736 17.49155 
1 1 1    2    3    5 o  100.070   1.9241   99.736   3.8344  106.177   5.7532   94.589   5.1433  102.956   2.7940   97.184   2.6462 5.771996 3.848217 
1 1 1    2    3    6 o  229.037   6.2254  532.057   28.465  552.970   41.805  513.981   38.866  233.154   8.9652  224.920   8.6399 8.234329 12.45079 
1 1 1    2    3    7 o   31.472   1.1859   9.8042   0.7184   9.5279   0.8950   10.304   1.2043   30.858   1.4502   32.085   1.8768 -1.226431 2.371831 
1 1 1    2    3    8 o   19.282   1.5576   3.3020   0.5495   2.7643   0.6393   4.8242   1.0756   16.618   1.9234   21.946   2.4506 -5.328190 3.115270 
1 1 1    2    3    9 o   82.789   2.0049   68.048   3.1140   66.920   3.7802   70.429   5.4926   81.756   2.3119   83.822   3.2763 -2.065536 4.009866 
1 1 1    2    3   10 o   89.677   2.0092   81.523   3.1887   82.664   3.7384   78.474   6.1084   90.879   2.0568   88.475   3.4520 2.404816 4.018341 
1 1 1    2    3   11 o  122.616   2.7006  152.383   5.8341  154.052   6.8182  147.820   11.273  123.994   2.7494  121.237   4.6491 2.757790 5.401269 
1 1 1    2    3   12 o   68.735   1.4047   47.300   1.9307   47.987   2.7614   46.642   2.7005   69.223   1.9946   68.246   1.9785 0.9762039 2.809382 
1 1 1    2    3   13 o   38.575   1.1867   14.794   0.9118   16.758   1.3508   13.150   1.2359   40.912   1.6509   36.239   1.7052 4.672440 2.373438 
1 1 1    2    3   15 o   13.555   2.4507   1.9334   0.6748   1.5093   0.9456   2.3735   0.9633   12.105   3.6245   15.004   3.2994 -2.898570 4.901344 
1 1 1    2    3   16 o   34.601   1.6626   0.0000   0.0000  ?   ?    12.054   1.1506  ?   ?    34.601   1.6626      ?      ? 
1 1 1    2    3   17 o   8.5590   2.3819   0.4562   0.6067   0.1875   0.8925   0.6870   0.8271   8.0154   3.3442   9.1026   3.3926 -1.087217 4.763777 
1 1 1    2    3   18 o   15.138   2.3783   2.3762   0.7200   2.3762   0.7200  ?   ?    15.138   2.3783  ?   ?       ?      ? 
1 1 1    2    3   19 o   27.419   1.4776   7.7025   0.8103   7.7025   0.8103  ?   ?    27.419   1.4776  ?   ?       ?      ? 
1 1 1    2    4    0 o  197.954   3.7448  392.504   14.824  389.084   20.782  396.047   21.153  197.077   5.2725  198.830   5.3193 -1.752533 7.489635 
1 1 1    2    4    1 o  288.756   5.4756  837.350   31.609  852.145   45.487  823.534   43.957  291.209   7.8100  286.302   7.6766 4.907043 10.95111 
1 1 1    2    4    2 o  296.042   5.6347  881.063   33.270  924.214   49.305  844.989   45.081  302.616   8.1464  289.469   7.7869 13.14658 11.26946 
1 1 1    2    4    3 o  174.985   4.7143  308.418   16.492  313.773   23.719  303.406   22.948  176.444   6.7213  173.527   6.6123 2.917328 9.428565 
1 1 1    2    4    4 o  128.580   2.4548  165.657   6.3109  163.231   8.7925  168.234   9.0635  127.612   3.4450  129.548   3.4981 -1.935814 4.909691 
1 1 1    2    4    5 o   96.580   2.6386   89.683   4.9324  108.892   8.3456   79.371   6.1145  104.178   4.0054   88.982   3.4358 15.19646 5.277170 
1 1 1    2    4    6 o  179.156   4.8443  323.976   17.340  333.267   25.207  315.629   23.892  181.566   6.9416  176.745   6.7588 4.820297 9.688521 
1 1 1    2    4    7 f   47.875   1.0884   22.683   1.0364   20.223   1.3848   25.817   1.5628   44.956   1.5401   50.795   1.5384 -5.838493 2.176857 
1 1 1    2    4    8 o  138.030   2.6341  191.200   7.2717  191.847   10.319  190.562   10.249  138.261   3.7316  137.799   3.7189 0.4621582 5.268272 
1 1 1    2    4    9 o  124.272   2.7170  157.704   6.0242  161.222   7.1133  148.779   11.329  126.863   2.8036  121.682   4.6550 5.180450 5.434061 
1 1 1    2    4   10 o  135.484   3.1902  182.209   8.0329  178.722   9.6653  189.997   14.445  133.511   3.6197  137.457   5.2543 -3.946381 6.380376 
1 1 1    2    4   11 o   83.613   2.0489   67.718   3.1198   64.615   3.6732   75.751   5.9103   80.327   2.2864   86.899   3.4007 -6.572212 4.097829 
1 1 1    2    4   12 o   84.645   2.0828   69.848   3.2325   66.981   3.8290   76.958   6.0310   81.758   2.3417   87.531   3.4450 -5.773071 4.165538 
1 1 1    2    4   13 o   84.691   2.1054   69.146   3.2295   65.555   3.7837   78.784   6.1981   80.866   2.3395   88.515   3.5011 -7.649445 4.210843 
1 1 1    2    4   15 o   79.834   2.2926   0.0000   0.0000  ?   ?    64.223   3.6606  ?   ?    79.834   2.2926      ?      ? 
1 1 1    2    4   17 o   23.318   1.5285   5.7566   0.6806   7.3396   0.9363   3.9825   0.9911   26.929   1.7384   19.707   2.5146 7.221342 3.057035 
1 1 1    2    4   18 o   17.533   2.0272   3.4713   0.6045   3.7222   0.7180   2.8608   1.1202   19.077   1.8819   15.988   3.5912 3.088830 4.054416 
1 1 1    2    4   19 o   19.236   1.2651   3.8248   0.4862   3.6484   0.6698   4.0212   0.7069   18.770   1.7842   19.702   1.7941 -0.9319019 2.530200 
1 1 1    2    5    0 o  150.107   2.8422  224.868   8.5101  235.659   12.600  215.817   11.540  153.403   4.1069  146.812   3.9301 6.591278 5.684401 
1 1 1    2    5    1 o  114.355   2.1870  128.414   4.9285  117.289   6.3483  145.293   7.8194  108.246   2.9323  120.464   3.2455 -12.21813 4.374035 
1 1 1    2    5    2 o   86.463   2.3587   73.101   4.0045   84.261   6.4487   66.096   5.1089   91.695   3.5164   81.230   3.1447 10.46524 4.717418 
1 1 1    2    5    3 o  177.613   3.3767  314.031   11.916  339.456   18.151  294.774   15.797  183.854   4.9363  171.373   4.6088 12.48056 6.753428 
1 1 1    2    5    4 o  122.307   3.3034  149.723   8.0568  157.227   11.960  143.488   10.902  125.089   4.7805  119.524   4.5604 5.564522 6.606884 
1 1 1    2    5    5 o   46.685   1.2434   21.608   1.0868   21.251   1.3168   22.373   1.9247   46.089   1.4286   47.280   2.0354 -1.190929 2.486740 
1 1 1    2    5    6 o  100.512   2.3661  101.707   4.5184  100.011   7.6710  102.608   5.5913   99.825   3.8423  101.201   2.7625 -1.375977 4.732245 
1 1 1    2    5    7 o  105.695   2.0447  111.911   4.3217  113.630   6.1757  110.263   6.0499  106.489   2.8997  104.901   2.8836 1.588326 4.089444 
1 1 1    2    5   10 o  219.656   4.8543  485.104   18.347  483.169   21.109  491.082   37.102  219.295   4.8129  220.017   8.4316 -0.7223206 9.708532 
1 1 1    2    5   11 o  125.061   2.7812  156.134   5.9898  155.222   6.8887  158.960   12.127  124.454   2.7676  125.668   4.8250 -1.213615 5.562404 
1 1 1    2    5   12 o  117.230   2.5872  140.297   5.4055  143.016   6.3744  133.338   10.199  119.425   2.6688  115.035   4.4331 4.389328 5.174405 
1 1 1    2    5   13 o   53.100   1.4857   28.374   1.4045   28.519   1.6487   27.989   2.6819   53.374   1.5445   52.826   2.5385 0.5477180 2.971381 
1 1 1    2    5   14 o   17.581   2.5825   3.8326   0.8115   4.6558   0.9573   1.7313   1.5296   21.539   2.2223   13.622   4.6626 7.917731 5.165097 
1 1 1    2    5   15 o   34.750   1.7077   12.129   1.1868   12.129   1.1868  ?   ?    34.750   1.7077  ?   ?       ?      ? 
1 1 1    2    5   16 o   13.047   2.2595   1.7520   0.6558   2.8454   0.9265   0.6540   0.9284   16.716   2.7712   9.3777   3.5696 7.338377 4.519009 
1 1 1    2    5   17 o   17.609   2.0932   3.3220   0.6714   3.4291   0.8257   3.1130   1.1536   18.314   2.2544   16.904   3.5275 1.409882 4.186346 
1 1 1    2    5   18 o   16.313   2.0177   2.8821   0.5787   2.9205   0.6883   2.7893   1.0688   16.846   2.0430   15.780   3.4800 1.065507 4.035401 
1 1 1    2    5   19 o   24.109   1.1182   6.0030   0.5358   6.6452   0.7495   5.3318   0.7662   25.478   1.4708   22.740   1.6846 2.738117 2.236316 
1 1 1    2    6    0 o  171.569   3.2581  295.188   11.179  296.380   15.910  294.025   15.711  171.909   4.6274  171.229   4.5877 0.6801453 6.516115 
1 1 1    2    6    1 o  114.065   4.3460   0.0000   0.0000  ?   ?   130.522   9.9145  ?   ?   114.065   4.3460      ?      ? 
1 1 1    2    6    2 o  136.023   3.6663  182.985   9.8521  168.552   12.786  204.076   15.457  129.554   4.9346  142.492   5.4237 -12.93774 7.332580 
1 1 1    2    6    3 o   97.794   2.6493   95.439   5.1630  101.001   7.7082   90.914   6.9531  100.360   3.8403   95.229   3.6508 5.130882 5.298651 
1 1 1    2    6    4 o  177.551   3.3753  316.528   11.978  309.918   16.578  323.746   17.324  175.623   4.7199  179.479   4.8262 -3.855789 6.750524 
1 1 1    2    6    5 o  148.142   3.4453  221.652   9.7043  224.258   12.029  216.794   16.422  149.508   4.0230  146.776   5.5942 2.732224 6.890564 
1 1 1    2    6    6 o   78.753   1.5513   61.852   2.4360   65.190   3.6186   59.086   3.2942   80.686   2.2424   76.820   2.1441 3.865807 3.102521 
1 1 1    2    6    7 o   95.528   2.6126   0.0000   0.0000  ?   ?    91.401   4.9915  ?   ?    95.528   2.6126      ?      ? 
1 1 1    2    6    8 o  118.926   2.2815  141.678   5.4243  144.037   7.8057  139.474   7.5433  119.881   3.2556  117.972   3.1971 1.909470 4.562933 
1 1 1    2    6    9 o   83.349   1.6424   69.538   2.7378   68.837   3.8531   70.253   3.8909   82.924   2.3232   83.773   2.3223 -0.8489151 3.284868 
1 1 1    2    6   10 o  239.418   4.5688  578.735   21.876  582.202   31.140  575.358   30.737  240.118   6.4843  238.719   6.4380 1.399048 9.137519 
1 1 1    2    6   11 f  110.982   2.4911  122.171   4.7353  120.837   5.4250  126.437   9.7041  109.827   2.4698  112.136   4.3269 -2.308395 4.982170 
1 1 1    2    6   12 o   65.897   1.7511   42.749   2.1808   41.231   2.6557   45.890   3.8216   64.158   2.0697   67.636   2.8251 -3.478401 3.502104 
1 1 1    2    6   13 o  137.823   5.3200   0.0000   0.0000  ?   ?   192.472   14.664  ?   ?   137.823   5.3200      ?      ? 
1 1 1    2    6   15 f   15.314   2.6814   2.5302   0.7496   2.6255   0.8709   2.2577   1.4726   15.867   2.8475   14.760   4.5444 1.107331 5.362826 
1 1 1    2    6   16 o   52.097   1.7140   0.0000   0.0000  ?   ?    27.338   1.7859  ?   ?    52.097   1.7140      ?      ? 
1 1 1    2    6   17 o   8.2079   2.4203   0.2435   0.6519   0.3946   0.8230  -0.0108   1.0679   8.2136   3.2937   8.2021   3.5471 0.1150799E-01 4.840511 
1 1 1    2    6   18 o   8.1308   2.3303   0.4203   0.5559   0.4408   0.6662   0.3732   1.0088   7.6724   2.9988   8.5893   3.5677 -0.9169159 4.660630 
1 1 1    2    6   19 f   6.8450   2.0107   0.1468   0.4597  -0.1117   0.6197   0.4633   0.6856   5.9593   2.6354   7.7308   3.0375 -1.771528 4.021404 
1 1 1    2    7    0 o   55.863   1.3315   30.109   1.4530   41.236   2.2894   22.605   1.8802   64.198   1.7831   47.528   1.9780 16.66964 2.663004 
1 1 1    2    7    1 o   58.127   1.1846   33.262   1.3606   30.537   1.7667   37.236   2.1331   55.248   1.5988   61.005   1.7483 -5.757462 2.369129 
1 1 1    2    7    2 o  114.541   2.1852  130.223   4.9703  122.032   6.5729  141.161   7.5956  110.380   2.9774  118.702   3.1994 -8.322128 4.370491 
1 1 1    2    7    3 o  242.009   4.6118  588.042   22.236  622.593   33.248  560.078   29.911  248.353   6.6936  235.666   6.3460 12.68730 9.223682 
1 1 1    2    7    4 o   94.570   1.8186   89.541   3.4392   88.717   4.8149   90.400   4.9142   94.126   2.5577   95.014   2.5861 -0.8873672 3.637215 
1 1 1    2    7    5 o  141.476   2.6978  200.604   7.6276  205.446   11.052  196.200   10.541  143.099   3.8615  139.853   3.7685 3.246201 5.395635 
1 1 1    2    7    6 o  112.926   2.1639  127.260   4.8694  121.261   6.5582  134.630   7.2694  109.982   2.9815  115.871   3.1369 -5.888977 4.327737 
1 1 1    2    7    7 o  112.321   2.1523  126.466   4.8349  126.633   6.8507  126.300   6.8244  112.394   3.0476  112.247   3.0399 0.1472626 4.304554 
1 1 1    2    7    8 o  176.286   3.3559  312.222   11.831  310.289   16.637  314.200   16.828  175.736   4.7336  176.835   4.7582 -1.099899 6.711707 
1 1 1    2    7    9 o  236.233   4.5106  562.351   21.300  551.771   29.546  573.799   30.734  233.941   6.3149  238.525   6.4425 -4.584366 9.021295 
1 1 1    2    7   10 o   80.781   2.3019   65.346   3.7190   65.346   3.7190  ?   ?    80.781   2.3019  ?   ?       ?      ? 
1 1 1    2    7   11 o  110.925   2.1492  123.385   4.7676  122.110   6.6889  124.702   6.7972  110.344   3.0309  111.507   3.0479 -1.163269 4.298364 
1 1 1    2    7   13 o   36.478   1.4940   13.393   1.0236   13.503   1.2516   13.170   1.7787   36.720   1.7043   36.236   2.4543 0.4844742 2.988001 
1 1 1    2    7   14 o   47.149   1.4084   22.377   1.2038   22.474   1.4292   22.140   2.2329   47.360   1.5089   46.939   2.3785 0.4213905 2.816775 
1 1 1    2    7   15 o   26.223   1.6551   6.8725   0.8000   6.7695   0.9572   7.1109   1.4568   25.946   1.8446   26.501   2.7486 -0.5559406 3.310180 
1 1 1    2    7   16 o   18.788   2.0920   3.7293   0.7086   3.8393   0.8636   3.5029   1.2393   19.460   2.2190   18.115   3.5471 1.344938 4.184039 
1 1 1    2    7   17 o   13.286   2.4888   1.9797   0.6678   2.1432   0.8568   1.7267   1.0657   14.017   3.1355   12.556   3.8659 1.460995 4.977599 
1 1 1    2    7   18 o   10.151   2.4344   1.0877   0.5577   1.0738   0.6650   1.1208   1.0236   9.8791   3.0564   10.423   3.7898 -0.5444002 4.868701 
1 1 1    2    7   19 o   17.232   1.6414   2.9986   0.5298   2.7626   0.6354   3.5369   0.9596   16.303   1.9486   18.161   2.6419 -1.857510 3.282835 
1 1 1    2    8    0 o   49.885   1.0498   24.217   1.0297   28.660   1.6519   21.394   1.3169   53.524   1.5432   46.245   1.4238 7.278389 2.099639 
1 1 1    2    8    1 o  180.618   3.4303  326.914   12.370  316.217   16.907  339.234   18.146  177.459   4.7638  183.776   4.9370 -6.317093 6.860543 
1 1 1    2    8    2 o   96.790   1.8583   93.482   3.5870   89.686   4.8570   98.037   5.3203   94.639   2.5661   98.941   2.6886 -4.301888 3.716623 
1 1 1    2    8    3 o   42.105   1.0066   17.483   0.8400   15.942   1.1015   19.625   1.2986   39.920   1.3797   44.290   1.4660 -4.370636 2.013118 
1 1 1    2    8    4 o   90.543   1.7478   81.933   3.1604   79.525   4.3301   84.677   4.6231   89.124   2.4293   91.962   2.5136 -2.838242 3.495621 
1 1 1    2    8    5 o   79.832   1.9168   63.923   2.8921   63.621   4.9789   64.077   3.5530   79.665   3.1249   79.999   2.2207 -0.3337326 3.833587 
1 1 1    2    8    6 o  111.631   2.1429  124.290   4.7663  131.704   7.1234  118.280   6.4134  114.624   3.1073  108.639   2.9517 5.985634 4.285777 
1 1 1    2    8    7 o  151.344   2.8864  228.315   8.6858  215.113   11.555  245.461   13.169  146.374   3.9472  156.315   4.2124 -9.941269 5.772790 
1 1 1    2    8    8 o  125.922   2.4141  158.195   6.0573  150.454   8.1532  167.732   9.0492  122.509   3.3276  129.335   3.4984 -6.826210 4.828189 
1 1 1    2    8    9 o   63.197   1.3508   39.451   1.6944   35.863   2.2348   44.301   2.5987   59.863   1.8666   66.532   1.9530 -6.668465 2.701559 
1 1 1    2    8   10 o  186.953   3.5676  351.641   13.335  345.765   18.553  357.920   19.179  185.348   5.0048  188.558   5.0856 -3.210083 7.135253 
1 1 1    2    8   11 f   92.711   2.5665   86.308   4.7577   87.850   6.8232   84.849   6.6375   93.515   3.6482   91.907   3.6110 1.607185 5.133060 
1 1 1    2    8   12 o   44.246   1.2872   19.138   1.1212   22.235   1.7894   17.136   1.4385   47.121   1.8988   41.371   1.7385 5.749458 2.574448 
1 1 1    2    8   13 o  136.296   3.2338  188.144   8.3463  188.466   10.278  187.521   14.302  136.730   3.7584  135.863   5.2635 0.8673706 6.467668 
1 1 1    2    8   14 o   30.776   1.5652   8.9822   0.9122   7.9797   1.0996   11.196   1.6338   28.194   1.9500   33.359   2.4489 -5.164471 3.130462 
1 1 1    2    8   15 o   19.825   2.1682   4.0594   0.7859   4.0607   0.9618   4.0568   1.3634   20.042   2.3994   19.608   3.6121 0.4343548 4.336412 
1 1 1    2    8   16 o   23.249   1.6897   5.3471   0.7310   5.0927   0.8756   5.9320   1.3278   22.431   1.9518   24.066   2.7587 -1.634447 3.379332 
1 1 1    2    8   17 o   8.2673   2.4182   0.2959   0.6361   0.3378   0.7992   0.2236   1.0506   7.9592   3.2233   8.5754   3.6057 -0.6161079 4.836402 
1 1 1    2    8   18 o   10.751   2.5385   1.1679   0.6189   0.9010   0.7636   1.6790   1.0567   9.3837   3.2868   12.118   3.8696 -2.734398 5.077064 
1 1 1    2    8   19 o   9.5765   2.2210   1.0458   0.5173   1.3431   0.6228   0.3849   0.9286   10.910   2.8307   8.2428   3.4234 2.667529 4.442098 
1 1 1    2    9    0 o  324.814   6.2213  1071.04   40.409  1060.49   56.578  1082.02   57.735  323.207   8.7525  326.420   8.8437 -3.212463 12.44257 
1 1 1    2    9    1 o  145.999   2.7769  212.171   8.0589  199.661   10.707  228.519   12.240  141.089   3.7945  150.909   4.0554 -9.820129 5.553812 
1 1 1    2    9    2 o   93.287   1.7951   87.027   3.3455   84.796   4.6014   89.528   4.8726   92.023   2.5002   94.552   2.5767 -2.528656 3.590262 
1 1 1    2    9    3 o   97.867   1.8825   94.134   3.6313   86.163   4.6803  106.190   5.7558   92.765   2.5226  102.968   2.7949 -10.20312 3.765015 
1 1 1    2    9    4 o   59.028   1.2243   34.711   1.4396   33.235   1.9361   36.537   2.1529   57.631   1.6798   60.424   1.7815 -2.792889 2.448519 
1 1 1    2    9    5 o  125.517   2.9035  160.922   7.1001  145.251   11.072  171.867   9.2532  120.165   4.6069  130.870   3.5353 -10.70515 5.807041 
1 1 1    2    9    6 o   19.627   1.4356   3.8531   0.5626   3.8107   0.7716   3.9012   0.8219   19.512   1.9773   19.741   2.0818 -0.2295551 2.871130 
1 1 1    2    9    7 o  199.375   3.7991  399.863   15.146  394.908   21.178  405.052   21.670  198.117   5.3448  200.633   5.4005 -2.515640 7.598201 
1 1 1    2    9    8 o  117.320   2.2634  137.350   5.2944  130.989   7.1537  145.053   7.8727  114.335   3.1284  120.305   3.2720 -5.970039 4.526881 
1 1 1    2    9    9 o   73.596   1.5171   54.091   2.2282   56.011   3.2811   52.447   3.0355   74.805   2.1931   72.388   2.0967 2.416489 3.034108 
1 1 1    2    9   10 o   72.087   2.1073   50.431   2.9782   60.681   4.8335   44.157   3.7814   77.797   3.1065   66.378   2.8484 11.41867 4.214647 
1 1 1    2    9   11 o   88.958   1.7783   79.316   3.1636   78.085   4.4608   80.561   4.4875   88.263   2.5270   89.653   2.5027 -1.390610 3.556555 
1 1 1    2    9   12 o   84.911   1.7162   72.174   2.9097   74.029   4.2595   70.551   3.9842   85.928   2.4785   83.894   2.3746 2.033806 3.432430 
1 1 1    2    9   13 o   46.181   1.3202   21.348   1.2136   21.622   1.8121   21.126   1.6341   46.444   1.9509   45.918   1.7794 0.5258331 2.640471 
1 1 1    2    9   14 o   24.043   2.5073   6.4165   1.0832   3.8935   1.6240   8.4384   1.4538   19.147   4.3401   28.939   2.5117 -9.791630 5.014507 
1 1 1    2    9   15 o   40.200   1.3915   16.680   1.0374   17.373   1.2663   15.265   1.8090   41.571   1.5230   38.830   2.3294 2.740791 2.783090 
1 1 1    2    9   16 o   12.729   2.5858   1.3461   0.7118   0.5793   0.8624   2.9846   1.2607   8.9107   3.4265   16.547   3.8737 -7.636262 5.171696 
1 1 1    2    9   17 o   23.167   1.6344   5.3952   0.7326   5.0289   0.9135   6.0558   1.2266   22.161   2.0610   24.173   2.5371 -2.012157 3.268768 
1 1 1    2    9   18 o   7.6861   2.3147   0.1914   0.6067   0.4078   0.7236  -0.3209   1.1134   7.7439   3.0955   7.6283   3.4424 0.1156268 4.629463 
1 1 1    2    9   19 f   6.7084   2.1263  -0.1903   0.5315  -0.3480   0.6278   0.2087   0.9986   5.4585   2.5062   7.9584   3.4358 -2.499929 4.252700 
1 1 1    2   10    0 o  134.961   2.5657  182.614   6.9238  180.428   9.6690  184.913   9.9193  134.135   3.6042  135.787   3.6525 -1.651779 5.131387 
1 1 1    2   10    1 o  137.357   2.6161  186.994   7.1213  173.829   9.3417  205.258   11.003  131.669   3.5474  143.045   3.8461 -11.37564 5.232251 
1 1 1    2   10    2 o  225.486   4.2911  510.125   19.291  487.811   26.067  537.142   28.684  220.096   5.9218  230.877   6.2119 -10.78040 8.582250 
1 1 1    2   10    3 o  256.183   4.8856  661.659   24.994  641.005   34.221  685.270   36.590  251.950   6.7913  260.415   7.0254 -8.465500 9.771269 
1 1 1    2   10    4 o   27.044   1.0676   7.1128   0.5693   6.0147   0.7359   8.7494   0.8984   24.518   1.5007   29.570   1.5190 -5.052904 2.135300 
1 1 1    2   10    5 o  165.947   3.1613  274.545   10.426  258.223   13.841  295.957   15.853  160.319   4.3167  171.576   4.6197 -11.25656 6.322655 
1 1 1    2   10    6 o  110.169   2.1179  121.451   4.6602  125.683   6.8077  117.720   6.3929  111.968   3.0400  108.371   2.9495 3.597221 4.235753 
1 1 1    2   10    7 o  170.906   3.2578  293.410   11.136  293.203   15.751  293.617   15.746  170.846   4.6096  170.967   4.6050 -0.1213074 6.515682 
1 1 1    2   10    8 o   75.696   1.8640   56.844   2.6399   58.887   4.6818   55.891   3.1965   76.666   3.0534   74.726   2.1388 1.939690 3.727987 
1 1 1    2   10    9 o   45.967   1.5817   20.431   1.3205   19.497   1.5517   22.883   2.5142   44.139   1.7578   47.796   2.6302 -3.657112 3.163476 
1 1 1    2   10   10 o  122.829   2.3674  150.923   5.8031  145.051   7.8976  157.815   8.5555  120.247   3.2839  125.411   3.4110 -5.163857 4.734844 
1 1 1    2   10   11 o   85.486   1.7252   72.449   2.9228   79.010   4.5129   67.708   3.8361   88.775   2.5417   82.197   2.3334 6.577980 3.450410 
1 1 1    2   10   12 o  114.571   2.2377  131.674   5.1203  135.398   7.4804  128.391   7.0236  116.083   3.2220  113.059   3.1062 3.024361 4.475432 
1 1 1    2   10   13 o   87.228   1.7624   76.388   3.0742   74.915   4.3083   77.915   4.3878   86.372   2.4940   88.085   2.4907 -1.713135 3.524724 
1 1 1    2   10   14 f   39.466   2.0754   15.903   1.5028   15.410   2.7122   16.122   1.8053   38.923   3.4841   40.008   2.2561 -1.085171 4.150794 
1 1 1    2   10   15 o   25.388   1.7070   6.3309   0.8435   5.7023   1.0571   7.4328   1.3996   23.735   2.2268   27.041   2.5879 -3.306150 3.414022 
1 1 1    2   10   16 o   15.440   2.5022   2.4571   0.7406   2.0109   0.9306   3.2275   1.2229   13.631   3.4171   17.248   3.6563 -3.617533 5.004501 
1 1 1    2   10   17 o   11.575   3.0133   1.3340   0.9209   1.1951   1.3720   1.4479   1.2424   11.365   4.3356   11.784   4.1859 -0.4190531 6.026523 
1 1 1    2   10   18 o   8.1932   2.3685   0.4305   0.5813   0.4257   0.7008   0.4410   1.0410   7.6730   3.0530   8.7133   3.6220 -1.040302 4.737037 
1 1 1    2   11    0 f   74.262   1.4532   55.183   2.1579   54.671   3.0150   55.720   3.0897   73.909   2.0397   74.614   2.0704 -0.7049561 2.906382 
1 1 1    2   11    1 o  112.331   2.1495  126.268   4.8242  123.307   6.6482  129.561   7.0113  110.944   2.9962  113.717   3.0828 -2.772751 4.298912 
1 1 1    2   11    2 o  125.979   2.4022  158.944   6.0477  155.367   8.3559  162.878   8.7641  124.495   3.3559  127.462   3.4379 -2.965996 4.804321 
1 1 1    2   11    3 o   98.246   1.8978   93.102   3.6202   82.829   4.5129  111.646   6.0633   90.940   2.4813  105.552   2.8722 -14.61266 3.795523 
1 1 1    2   11    4 o  141.031   2.6905  199.415   7.5804  194.227   10.429  205.227   11.038  139.097   3.7487  142.965   3.8603 -3.868271 5.380976 
1 1 1    2   11    5 o  223.280   4.2571  502.922   19.009  499.416   26.694  506.529   27.077  222.498   5.9986  224.063   6.0422 -1.564774 8.514191 
1 1 1    2   11    6 o  134.950   2.5799  182.253   6.9510  176.395   9.5001  189.001   10.197  132.629   3.5815  137.272   3.7143 -4.642944 5.159756 
1 1 1    2   11    7 o   74.314   2.1467   54.990   3.1695   52.512   4.2084   58.237   4.8180   72.398   2.9064   76.229   3.1602 -3.831337 4.293498 
1 1 1    2   11    8 o   34.650   1.8542   12.015   1.2850   12.015   1.2850  ?   ?    34.650   1.8542  ?   ?       ?      ? 
1 1 1    2   11    9 o   51.564   1.8250   0.0000   0.0000  ?   ?    26.611   1.8821  ?   ?    51.564   1.8250      ?      ? 
1 1 1    2   11   10 o   70.685   1.5032   50.033   2.1249   49.099   2.9902   50.986   3.0200   70.018   2.1353   71.352   2.1163 -1.333603 3.006377 
1 1 1    2   11   11 o   69.608   1.5108   48.432   2.0979   49.951   3.0981   47.145   2.8510   70.611   2.1938   68.605   2.0778 2.005760 3.021606 
1 1 1    2   11   12 o  108.970   2.1369  119.267   4.6571  118.479   6.5757  120.060   6.5966  108.608   3.0273  109.332   3.0168 -0.7238541 4.273796 
1 1 1    2   11   13 o   48.308   1.3710   22.610   1.2955   27.284   2.1199   19.824   1.6367   52.150   2.0325   44.465   1.8405 7.684803 2.741938 
1 1 1    2   11   14 o   7.9261   2.4233  -0.5650   0.8053  -2.3990   1.3071   0.5569   1.0223   6.3847   3.1164   9.4675   3.7118 -3.082756 4.846593 
1 1 1    2   11   15 o   38.868   1.4205   15.129   1.0362   14.898   1.2593   15.611   1.8235   38.476   1.6365   39.259   2.3224 -0.7837906 2.841079 
1 1 1    2   11   16 o   27.034   1.6533   7.3345   0.8498   7.0341   1.0413   7.9341   1.4708   26.306   1.9791   27.762   2.6489 -1.455217 3.306605 
1 1 1    2   11   17 o   17.725   2.5929   3.4768   0.8854   3.9234   1.3342   3.1253   1.1836   18.749   3.6895   16.702   3.6443 2.047504 5.185819 
1 1 1    2   11   18 o   8.6278   2.3687   0.6327   0.6083   0.9657   0.7412  -0.0545   1.0648   9.4558   3.2452   7.7998   3.4513 1.656066 4.737374 
1 1 1    2   12    0 o  205.709   3.9131  425.420   16.082  414.161   22.131  438.016   23.409  202.848   5.4552  208.569   5.6118 -5.720673 7.826278 
1 1 1    2   12    1 o  152.626   2.9048  232.987   8.8405  223.139   11.961  244.847   13.125  149.098   4.0110  156.153   4.2027 -7.055649 5.809511 
1 1 1    2   12    2 o   92.653   1.7929   85.798   3.3164   82.995   4.5291   89.040   4.8695   91.027   2.4878   94.278   2.5825 -3.250954 3.585871 
1 1 1    2   12    3 o   44.179   1.0774   19.529   0.9513   19.495   1.3201   19.565   1.3721   44.140   1.4954   44.218   1.5515 -0.7780075E-01 2.154832 
1 1 1    2   12    4 o  129.743   2.4830  168.814   6.4429  168.662   9.0933  168.967   9.1301  129.685   3.5059  129.801   3.5170 -0.1158142 4.965939 
1 1 1    2   12    5 o  117.556   4.5078  138.908   10.598  138.908   10.598  ?   ?   117.556   4.5078  ?   ?       ?      ? 
1 1 1    2   12    6 o   57.787   2.8327   0.0000   0.0000  ?   ?    33.451   3.2739  ?   ?    57.787   2.8327      ?      ? 
1 1 1    2   12    7 o   25.343   2.2230   6.4287   1.1267   6.4287   1.1267  ?   ?    25.343   2.2230  ?   ?       ?      ? 
1 1 1    2   12    8 o  223.396   4.2581  502.292   19.005  489.244   26.174  516.844   27.641  220.355   5.9391  226.438   6.1035 -6.082565 8.516155 
1 1 1    2   12    9 o  103.700   2.0298  107.621   4.2050  104.656   5.7812  110.952   6.1274  102.189   2.8287  105.211   2.9119 -3.022110 4.059642 
1 1 1    2   12   10 o   55.810   1.3839   31.094   1.5423   29.205   2.1142   33.241   2.2548   54.005   1.9574   57.615   1.9568 -3.610813 2.767734 
1 1 1    2   12   11 o  126.667   2.4526  160.475   6.1920  152.674   8.3482  170.016   9.2319  123.275   3.3860  130.058   3.5492 -6.783363 4.905271 
1 1 1    2   12   12 o   86.585   1.7769   74.813   3.0633   79.693   4.6014   70.928   4.1053   89.097   2.5822   84.073   2.4415 5.024742 3.553708 
1 1 1    2   12   13 o   64.996   1.4857   42.350   1.9295   40.141   2.6666   44.779   2.7956   63.219   2.1090   66.773   2.0933 -3.553978 2.971498 
1 1 1    2   12   14 o   50.277   1.3505   25.346   1.3521   26.388   2.0241   24.506   1.8171   51.196   1.9768   49.359   1.8407 1.836971 2.701081 
1 1 1    2   12   15 o   15.365   2.6393   2.5218   0.8045   2.9842   1.1903   2.1329   1.0915   16.653   3.6725   14.077   3.7916 2.575993 5.278571 
1 1 1    2   12   16 o   12.387   3.1713   1.5290   1.0134   1.3449   1.5023   1.6827   1.3727   12.084   4.5581   12.690   4.4104 -0.6060019 6.342517 
1 1 1    2   12   17 o   17.259   2.7944   3.1821   0.9645   3.1821   0.9645  ?   ?    17.259   2.7944  ?   ?       ?      ? 
1 1 1    2   12   18 o   6.2180   2.0469  -0.6666   0.6280  -0.2905   0.8433  -1.1350   0.9410   6.6003   2.9863   5.8357   2.8002 0.7645917 4.093779 
1 1 1    2   13    0 o  138.305   2.6363  191.989   7.2918  190.846   10.250  193.161   10.375  137.890   3.7168  138.720   3.7397 -0.8303833 5.272550 
1 1 1    2   13    1 o   66.735   1.3596   41.557   1.7239   35.644   2.0803   54.519   3.0801   59.677   1.7430   73.792   2.0870 -14.11467 2.719135 
1 1 1    2   13    2 o   19.304   1.4712   3.6660   0.5627   3.2573   0.7373   4.2360   0.8708   18.038   2.0437   20.569   2.1167 -2.531252 2.942329 
1 1 1    2   13    3 o  149.827   3.5096  224.727   9.8500  228.738   17.347  222.818   11.966  150.662   5.7570  148.992   4.0157 1.669968 7.019173 
1 1 1    2   13    4 o  114.689   4.4100  132.224   10.116  132.224   10.116  ?   ?   114.689   4.4100  ?   ?       ?      ? 
1 1 1    2   13    5 o  170.876   3.2584  289.590   11.026  268.692   14.426  318.953   17.100  163.587   4.4092  178.165   4.7988 -14.57822 6.516874 
1 1 1    2   13    6 o  154.191   2.9426  238.128   9.0599  230.485   12.396  246.893   13.275  151.551   4.0897  156.832   4.2321 -5.281921 5.885252 
1 1 1    2   13    7 o  115.469   2.8465  119.404   5.4520  109.494   6.0729  160.569   12.378  104.545   2.9044  126.393   4.8965 -21.84753 5.693088 
1 1 1    2   13    8 o   96.596   1.9109   92.749   3.6700   87.092   4.8807  100.109   5.5670   93.239   2.6173   99.953   2.7848 -6.713310 3.821711 
1 1 1    2   13    9 o   53.176   1.3481   28.287   1.4331   29.103   2.0617   27.525   1.9935   53.917   1.9119   52.435   1.9010 1.482410 2.696142 
1 1 1    2   13   10 o   14.598   2.9591   2.1918   0.9338   1.5153   1.3527   2.8078   1.2908   12.818   4.3847   16.379   3.9750 -3.561047 5.918281 
1 1 1    2   13   11 o   21.845   2.3492   4.9140   0.9911   4.2675   1.4371   5.5003   1.3686   20.283   3.6782   23.407   2.9234 -3.124329 4.698450 
1 1 1    2   13   12 o  108.430   2.1470  117.760   4.6421  111.944   6.2777  124.778   6.8955  105.501   2.9752  111.358   3.0961 -5.857292 4.293912 
1 1 1    2   13   13 o   35.086   3.6707   12.520   2.5758   12.520   2.5758  ?   ?    35.086   3.6707  ?   ?       ?      ? 
1 1 1    2   13   14 o   16.591   3.5399   2.7200   1.0996   3.3172   2.4146   2.5637   1.2351   17.736   5.8582   15.446   3.9755 2.290181 7.079708 
1 1 1    2   13   15 o   31.836   2.1932   10.681   1.1362   10.060   2.4266   10.856   1.2859   30.934   3.9223   32.738   1.9639 -1.804529 4.386477 
1 1 1    2   13   17 o   9.5698   2.6683   0.6851   0.7829   1.1637   1.0540   0.0960   1.1694   10.620   3.8471   8.5198   3.6986 2.099931 5.336668 
1 1 1    2   13   18 o   10.641   2.3730   0.6144   0.6441  -0.3474   0.7784   2.7033   1.1471   6.2298   2.8353   15.052   3.8061 -8.822329 4.746070 
1 1 1    2   14    0 o  137.087   2.6184  187.992   7.1614  180.757   9.7279  196.554   10.581  134.226   3.6237  139.949   3.7805 -5.722397 5.236718 
1 1 1    2   14    1 o  123.019   2.8740  153.383   6.7762  146.675   11.202  157.255   8.5098  120.805   4.6363  125.232   3.3976 -4.426758 5.747953 
1 1 1    2   14    2 o  170.966   4.6309  294.915   15.815  286.759   21.720  304.118   23.072  168.482   6.4457  173.450   6.6509 -4.968155 9.261790 
1 1 1    2   14    3 o  174.475   3.3294  305.956   11.610  299.819   16.076  312.647   16.786  172.659   4.6553  176.291   4.7610 -3.631805 6.658772 
1 1 1    2   14    4 o   51.408   1.4117   26.269   1.3715   25.906   1.6782   26.999   2.3802   50.883   1.6490   51.932   2.2917 -1.048218 2.823314 
1 1 1    2   14    5 o  218.964   4.1824  480.582   18.240  456.238   24.486  510.928   27.339  212.814   5.7530  225.114   6.0723 -12.30002 8.364808 
1 1 1    2   14    6 o   74.185   1.5536   53.021   2.2461   46.517   2.8163   64.389   3.7234   68.173   2.0655   80.197   2.3214 -12.02419 3.107292 
1 1 1    2   14    7 o   45.334   1.7895   20.419   1.4078   20.256   1.6240   20.909   2.8233   44.990   1.8049   45.677   3.0906 -0.6864204 3.578971 
1 1 1    2   14    8 f   50.559   1.7112   24.386   1.5826   28.614   3.0037   22.761   1.8621   53.435   2.8107   47.684   1.9525 5.750679 3.422300 
1 1 1    2   14    9 o   60.744   2.9215   37.009   3.5493   37.009   3.5493  ?   ?    60.744   2.9215  ?   ?       ?      ? 
1 1 1    2   14   10 o   60.419   2.0513   36.714   2.4713   33.667   3.5122   39.701   3.4781   57.921   3.0318   62.917   2.7641 -4.995403 4.102671 
1 1 1    2   14   11 o   63.529   2.1068   40.551   2.6577   40.413   4.0011   40.660   3.5555   63.415   3.1547   63.643   2.7933 -0.2276344 4.213601 
1 1 1    2   14   12 f   85.868   3.4775   0.0000   0.0000  ?   ?    74.420   5.9722  ?   ?    85.868   3.4775      ?      ? 
1 1 1    2   14   13 o   41.271   1.6501   16.370   1.3080   14.512   1.6036   20.061   2.2608   37.968   2.1118   44.574   2.5360 -6.606316 3.300152 
1 1 1    2   14   14 o   9.9136   4.1557   0.2449   1.3885   0.2449   1.3885  ?   ?    9.9136   4.1557  ?   ?       ?      ? 
1 1 1    2   14   15 o   9.1649   2.9677  -1.3387   1.0917   0.3323   2.0773  -1.9764   1.2832   11.757   5.0121   6.5723   3.1794 5.185229 5.935487 
1 1 1    2   14   16 o   12.012   3.4228   0.9494   1.1999   1.9560   2.1187   0.4741   1.4559   13.886   5.3641   10.139   4.2531 3.747183 6.845587 
1 1 1    2   14   17 o   9.8989   2.5253   1.0038   0.5854   1.0593   0.6665   0.8163   1.2248   9.8015   3.0653   9.9963   4.0141 -0.1948090 5.050637 
1 1 1    2   14   18 o   11.099   3.1177   1.3928   1.0091   0.7442   1.9773   1.6212   1.1734   10.705   4.7243   11.494   4.0695 -0.7884274 6.235389 
1 1 1    2   15    1 o  169.054   4.5825  289.022   15.493  287.037   21.769  291.060   22.054  168.472   6.4608  169.637   6.5003 -1.164795 9.164909 
1 1 1    2   15    2 o   59.436   1.7702   35.153   2.0948   37.690   3.1501   33.141   2.8048   61.345   2.5675   57.528   2.4377 3.816437 3.540459 
1 1 1    2   15    3 o  161.942   4.3794  261.228   14.053  242.818   18.427  286.820   21.726  155.256   5.9344  168.628   6.4419 -13.37230 8.758762 
1 1 1    2   15    4 o  136.421   3.7061  186.840   10.093  193.741   14.819  180.868   13.786  138.750   5.3402  134.092   5.1403 4.657516 7.412231 
1 1 1    2   15    5 o  261.480   10.071   0.0000   0.0000  ?   ?   697.479   52.667  ?   ?   261.480   10.071      ?      ? 
1 1 1    2   15    6 o   77.663   3.1317   0.0000   0.0000  ?   ?    60.434   4.8644  ?   ?    77.663   3.1317      ?      ? 
1 1 1    2   15    7 o  141.351   3.8303  200.560   10.828  200.560   10.828  ?   ?   141.351   3.8303  ?   ?       ?      ? 
1 1 1    2   15    8 o  165.833   3.1910  276.287   10.571  285.519   15.415  268.092   14.523  168.429   4.5762  163.237   4.4485 5.192230 6.382081 
1 1 1    2   15    9 o  176.020   3.3810  311.286   11.863  297.392   16.012  328.191   17.663  171.723   4.6623  180.318   4.8979 -8.594467 6.762094 
1 1 1    2   15   10 o   22.812   2.2942   5.2365   1.0448   5.5514   1.4693   4.9145   1.4860   23.511   3.1248   22.113   3.3599 1.397308 4.588427 
1 1 1    2   15   11 o   29.641   1.9261   8.8298   1.1400   9.4654   1.6217   8.2088   1.6030   30.700   2.6411   28.582   2.8041 2.118015 3.852116 
1 1 1    2   15   12 o   37.995   1.5885   14.538   1.1995   12.523   1.6780   16.643   1.7153   35.287   2.3777   40.703   2.1070 -5.416485 3.176940 
1 1 1    2   15   13 o   20.459   4.7374   4.5085   1.9018   4.5085   1.9018  ?   ?    20.459   4.7374  ?   ?       ?      ? 
1 1 1    2   15   14 o   25.140   1.8866   6.4494   0.9450   7.1186   1.3408   5.7888   1.3320   26.461   2.5335   23.819   2.7961 2.641720 3.773181 
1 1 1    2   15   15 o   14.047   3.5270   1.7902   1.0552   2.7082   2.3471   1.5577   1.1813   15.876   5.7420   12.218   4.0975 3.657951 7.054080 
1 1 1    2   15   16 o   22.244   3.1137   5.7020   1.0264   5.5359   2.4814   5.7363   1.1274   20.973   5.7475   23.516   2.3970 -2.543688 6.227300 
1 1 1    2   15   17 o   18.338   2.3580   3.8110   0.8356   3.7377   1.0992   3.9113   1.2860   18.434   2.9814   18.242   3.6540 0.1922245 4.715923 
1 1 1    2   16    0 o   51.805   1.1845   26.711   1.2240   29.197   1.8083   24.608   1.6628   54.018   1.6737   49.592   1.6765 4.426567 2.368996 
1 1 1    2   16    1 o   90.405   1.7661   81.790   3.1921   83.597   4.5891   80.096   4.4430   91.371   2.5112   89.439   2.4838 1.932587 3.532104 
1 1 1    2   16    2 o   36.117   1.1809   13.072   0.8502   13.318   1.1625   12.789   1.2466   36.485   1.5931   35.750   1.7435 0.7348175 2.361732 
1 1 1    2   16    3 o  113.229   2.1888  128.459   4.9559  127.411   6.9397  129.549   7.0799  112.760   3.0772  113.699   3.1134 -0.9391479 4.377516 
1 1 1    2   16    4 o  135.664   3.1915  185.217   8.1956  183.467   14.045  186.121   10.092  135.088   5.1987  136.240   3.7036 -1.152817 6.383028 
1 1 1    2   16    5 o  149.678   2.8665  224.378   8.5690  217.660   11.749  232.013   12.525  147.296   3.9883  152.059   4.1184 -4.762955 5.733041 
1 1 1    2   16    6 o   60.267   1.3873   36.351   1.6719   37.191   2.3817   35.534   2.3477   60.953   1.9537   59.580   1.9702 1.373062 2.774606 
1 1 1    2   16    7 o   99.498   2.4737   95.666   4.3977   91.465   5.1155  107.562   8.6086   95.540   2.6772  103.456   4.1605 -7.916634 4.947443 
1 1 1    2   16    8 o   67.687   1.5160   45.581   2.0425   42.909   2.7310   48.974   3.0769   65.453   2.0862   69.920   2.2003 -4.466881 3.032092 
1 1 1    2   16    9 o   82.860   1.7428   67.568   2.8501   61.603   3.6861   76.435   4.4944   78.405   2.3507   87.316   2.5736 -8.911789 3.485592 
1 1 1    2   16   10 o   73.347   1.6229   52.966   2.3511   48.178   3.0466   60.015   3.6968   69.331   2.1972   77.364   2.3892 -8.033081 3.245890 
1 1 1    2   16   11 o  100.965   2.8779  103.139   5.8083  103.229   8.0888  103.044   8.3456  101.030   4.0032  100.900   4.1356 0.1289902 5.755717 
1 1 1    2   16   12 o   48.965   1.4234   24.062   1.3908   24.771   2.0482   23.456   1.8946   49.625   2.0636   48.304   1.9611 1.321289 2.846843 
1 1 1    2   16   13 o   49.488   3.1670   25.068   3.1346   25.068   3.1346  ?   ?    49.488   3.1670  ?   ?       ?      ? 
1 1 1    2   16   14 o   12.534   3.0288   1.5737   0.9129   1.4748   1.3570   1.6554   1.2338   12.381   4.3770   12.688   4.1875 -0.3067703 6.057523 
1 1 1    2   16   15 o   18.428   3.4787   3.0082   1.0377   5.9629   2.6092   2.4531   1.1310   22.043   5.8285   14.812   3.7994 7.230714 6.957501 
1 1 1    2   16   16 o   10.454   3.2375  -0.2610   0.9684   2.2766   2.4093  -0.7499   1.0575   14.095   5.6424   6.8129   3.1762 7.282270 6.474961 
1 1 1    2   16   17 f   7.4874   2.3501  -0.2762   0.7372  -0.9930   1.0810   0.3469   1.0079   6.5566   3.0974   8.4183   3.5353 -1.861746 4.700244 
1 1 1    2   17    0 o  141.505   2.7099  200.883   7.6690  201.909   10.902  199.878   10.790  141.861   3.8424  141.148   3.8224 0.7128906 5.419820 
1 1 1    2   17    1 o  181.832   3.4664  332.288   12.604  328.611   17.628  336.134   18.027  180.808   4.8748  182.855   4.9294 -2.047318 6.932725 
1 1 1    2   17    2 o   72.190   1.5113   52.119   2.1811   53.781   3.1374   50.565   3.0343   73.302   2.1400   71.077   2.1345 2.225128 3.022583 
1 1 1    2   17    3 o   43.848   1.3055   19.242   1.1448   19.362   1.6109   19.120   1.6271   43.987   1.8312   43.710   1.8613 0.2769051 2.611022 
1 1 1    2   17    4 f   58.003   1.6974   33.496   1.8629   34.255   3.2213   33.114   2.2834   58.483   2.7540   57.522   1.9848 0.9614525 3.394712 
1 1 1    2   17    5 o  156.438   2.9980  245.862   9.3795  244.153   13.176  247.618   13.355  155.889   4.2260  156.987   4.2536 -1.097717 5.996014 
1 1 1    2   17    6 o  167.914   3.2120  283.310   10.780  277.312   14.918  289.863   15.594  166.067   4.4915  169.762   4.5928 -3.694931 6.423990 
1 1 1    2   17    7 o   31.998   1.7063   10.237   1.0897   9.9380   1.4856   10.585   1.6032   31.495   2.3585   32.501   2.4664 -1.006336 3.412571 
1 1 1    2   17    8 o   76.323   1.6440   56.677   2.4537   50.870   3.1011   66.398   4.0126   71.257   2.1760   81.388   2.4651 -10.13087 3.288095 
1 1 1    2   17    9 o   99.249   2.0077   97.413   3.9422   89.640   5.1382  108.538   6.1466   94.521   2.7180  103.977   2.9558 -9.455948 4.015481 
1 1 1    2   17   10 o  110.144   3.1156  119.877   6.7285  109.202   8.5622  137.113   10.880  103.964   4.1179  116.323   4.6766 -12.35902 6.231173 
1 1 1    2   17   11 o   56.971   1.5081   32.525   1.7164   30.993   2.3617   34.241   2.4988   55.552   2.1256   58.390   2.1398 -2.837414 3.016113 
1 1 1    2   17   12 o   30.025   1.7632   9.0995   1.0586   8.8629   1.4818   9.3461   1.5128   29.625   2.5009   30.424   2.4862 -0.7985744 3.526395 
1 1 1    2   17   13 o   27.328   1.9026   7.6037   1.0349   7.5307   1.5362   7.6643   1.4004   27.184   2.8255   27.472   2.5487 -0.2880764 3.805173 
1 1 1    2   17   14 o   41.348   2.0351   15.984   1.3962   20.736   3.1346   14.808   1.5594   44.513   3.5210   38.184   2.0420 6.329361 4.070291 
1 1 1    2   17   15 o   10.505   3.2591   0.1127   1.0603   0.8030   2.3979  -0.0551   1.1821   12.569   5.3723   8.4404   3.6914 4.128302 6.518250 
1 1 1    2   17   16 o   11.414   3.2463   1.1859   1.0302   0.8324   2.1757   1.2880   1.1697   11.769   5.0761   11.058   4.0481 0.7114601 6.492629 
1 1 1    2   17   17 o   9.6545   2.7179   0.8167   0.7860   1.0253   1.1719   0.6462   1.0597   10.192   3.9785   9.1175   3.7040 1.074098 5.435863 
1 1 1    2   18    0 o   47.885   1.2763   22.864   1.2195   21.807   1.6574   24.112   1.8007   46.683   1.7751   49.088   1.8342 -2.404789 2.552527 
1 1 1    2   18    1 o  143.084   2.7425  205.391   7.8482  205.877   11.122  204.910   11.076  143.252   3.8820  142.916   3.8750 0.3359070 5.485049 
1 1 1    2   18    2 o  147.419   2.8231  217.920   8.3195  214.005   11.547  222.146   11.997  146.048   3.9532  148.790   4.0315 -2.742111 5.646277 
1 1 1    2   18    3 o  160.312   3.0666  258.000   9.8320  258.982   13.951  257.032   13.859  160.614   4.3430  160.009   4.3306 0.6042023 6.133176 
1 1 1    2   18    4 o  179.186   3.4265  322.962   12.277  318.723   17.134  327.435   17.599  177.986   4.8132  180.387   4.8782 -2.401138 6.853010 
1 1 1    2   18    5 o  100.695   2.0021  101.464   4.0277  104.799   5.8621   98.482   5.5434  102.257   2.8664   99.132   2.7959 3.124161 4.004162 
1 1 1    2   18    6 o  131.261   2.5427  170.496   6.6002  157.270   8.5930  189.526   10.307  125.168   3.4326  137.354   3.7521 -12.18661 5.085375 
1 1 1    2   18    7 o   92.308   3.6758   85.653   6.7860   85.653   6.7860  ?   ?    92.308   3.6758  ?   ?       ?      ? 
1 1 1    2   18    8 o  110.448   3.1121  121.309   6.7957  112.822   8.8469  133.524   10.614  105.842   4.1793  115.055   4.6125 -9.213066 6.224285 
1 1 1    2   18    9 o  104.029   2.0931  108.588   4.3514  106.012   6.0117  111.422   6.3066  102.740   2.9257  105.318   2.9940 -2.578171 4.186177 
1 1 1    2   18   10 o  101.211   2.0467  102.469   4.1263   96.868   5.5421  109.436   6.1810   98.140   2.8236  104.282   2.9636 -6.142113 4.093376 
1 1 1    2   18   11 o   18.250   2.9144   3.5476   1.0442   2.8946   1.4746   4.2041   1.4787   16.509   4.3893   19.992   3.8351 -3.482759 5.828767 
1 1 1    2   18   12 o   14.974   3.0036   2.3624   0.9544   2.9761   1.3830   1.8045   1.3187   16.624   4.1646   13.323   4.3293 3.300614 6.007216 
1 1 1    2   18   13 o   38.199   1.5351   14.783   1.1704   13.525   1.6269   16.134   1.6851   36.501   2.2285   39.896   2.1119 -3.395046 3.070226 
1 1 1    2   18   14 o   17.673   3.4983   3.4778   1.1254   3.7906   2.4703   3.3959   1.2642   17.828   5.9253   17.519   3.7204 0.3098049 6.996514 
1 1 1    2   18   15 o   15.678   3.5841   2.7665   1.1121   3.0282   2.5470   2.7049   1.2362   16.001   5.9554   15.355   3.9897 0.6464977 7.168281 
1 1 1    2   18   16 o   12.064   3.1960   1.7303   1.0501   0.0389   2.3657   2.1454   1.1719   10.872   4.9466   13.256   4.0484 -2.384713 6.392051 
1 1 1    2   19    0 o  128.880   2.4913  166.318   6.4157  171.061   9.3151  162.038   8.8492  130.622   3.5657  127.137   3.4802 3.484093 4.982541 
1 1 1    2   19    1 o  164.416   3.1461  271.326   10.340  276.901   14.915  266.167   14.348  166.034   4.4915  162.798   4.4066 3.236435 6.292202 
1 1 1    2   19    2 o   31.441   1.7811   10.014   1.1071   11.021   1.5097   8.8410   1.6284   33.176   2.2752   29.705   2.7410 3.471338 3.562276 
1 1 1    2   19    3 f  190.328   3.6395  364.560   13.849  358.837   19.274  370.668   19.912  188.795   5.1045  191.861   5.1893 -3.065506 7.279068 
1 1 1    2   19    4 o   35.341   1.6967   12.536   1.1959   13.561   1.6868   11.501   1.6957   36.798   2.2920   33.883   2.5023 2.914856 3.393368 
1 1 1    2   19    5 f  160.236   3.0912  257.551   9.8843  246.984   13.443  269.987   14.584  156.687   4.2898  163.784   4.4521 -7.096542 6.182488 
1 1 1    2   19    6 o   24.193   3.6445   6.7823   1.6543   8.2621   2.0278   3.8371   2.8608   28.676   3.5357   19.711   6.3741 8.964956 7.289084 
1 1 1    2   19    7 o   54.134   2.7463   29.391   2.9734   29.391   2.9734  ?   ?    54.134   2.7463  ?   ?       ?      ? 
1 1 1    2   19    8 o   74.141   1.6535   54.610   2.4333   51.328   3.2129   59.024   3.7262   71.559   2.2449   76.722   2.4284 -5.162643 3.307052 
1 1 1    2   19    9 o   20.310   3.0336   4.2713   1.1921   3.6111   1.5997   5.0957   1.7876   18.523   4.3814   22.096   4.1969 -3.572588 6.067122 
1 1 1    2   19   10 o   79.958   1.7289   64.319   2.7647   64.739   3.9155   63.900   3.9043   80.219   2.4405   79.696   2.4495 0.5231094 3.457736 
1 1 1    2   19   11 o   40.626   1.5298   16.531   1.2394   15.325   1.6773   17.982   1.8393   39.005   2.1501   42.248   2.1768 -3.243309 3.059651 
1 1 1    2   19   12 o   28.525   1.8851   8.1579   1.0661   6.8631   1.4221   9.8193   1.6109   25.964   2.7386   31.086   2.5911 -5.121410 3.770101 
1 1 1    2   19   13 o   23.326   2.3270   5.8458   1.0235   4.3275   1.4673   7.2848   1.4284   20.003   3.8049   26.649   2.6800 -6.646500 4.653984 
1 1 1    2   19   14 o   12.967   3.3137   1.7707   1.1847  -1.6041   2.7537   2.5373   1.3124   10.972   5.1190   14.963   4.2094 -3.991571 6.627426 
1 1 1    2   19   15 o   12.542   3.3351   1.7230   1.0659   1.0796   2.2506   1.9091   1.2102   12.278   5.2249   12.806   4.1463 -0.5279455 6.670185 
1 1 1    2   19   16 o   8.6492   2.7531  -0.2186   1.0019  -3.5524   2.3063   0.5570   1.1124   8.1503   4.0144   9.1481   3.7686 -0.9978027 5.506213 
1 1 1    2   20    0 o  186.933   3.5791  351.133   13.363  340.434   18.333  363.260   19.519  183.919   4.9841  189.947   5.1379 -6.028000 7.158198 
1 1 1    2   20    1 o   19.420   3.0537   3.9459   1.1565   4.2555   1.6253   3.6285   1.6459   20.213   4.1631   18.628   4.4687 1.584997 6.107371 
1 1 1    2   20    2 o  122.796   2.3915  150.087   5.8384  141.184   7.7615  161.691   8.8605  118.646   3.2709  126.945   3.4899 -8.298752 4.783091 
1 1 1    2   20    3 o   63.335   1.5205   40.091   1.9222   39.021   2.6234   41.332   2.8246   62.426   2.1012   64.244   2.1984 -1.817482 3.041028 
1 1 1    2   20    4 o   27.370   3.1492   7.1590   1.6617   6.2074   2.0451   9.0078   2.8506   24.843   4.1161   29.897   4.7673 -5.054279 6.298371 
1 1 1    2   20    5 f  117.346   4.7176   0.0000   0.0000  ?   ?   138.877   11.072  ?   ?   117.346   4.7176      ?      ? 
1 1 1    2   20    6 o  176.400   3.3973  311.765   11.922  294.362   15.900  334.116   18.018  170.863   4.6527  181.936   4.9517 -11.07314 6.794678 
1 1 1    2   20    7 o   17.497   3.6526   3.1524   1.3641   3.0325   2.0240   3.2521   1.8464   17.299   5.3280   17.695   4.9977 -0.3953476 7.305140 
1 1 1    2   20    8 o   44.570   1.5829   19.826   1.4046   18.958   1.8828   20.916   2.1093   43.479   2.1652   45.661   2.3097 -2.182144 3.165886 
1 1 1    2   20    9 o   21.636   2.8355   4.9411   1.1814   6.1354   1.6433   3.6635   1.6997   24.658   3.3322   18.614   4.5887 6.043350 5.670944 
1 1 1    2   20   10 o   33.270   1.8182   11.182   1.2079   11.320   1.6683   11.030   1.7513   33.495   2.4903   33.045   2.6499 0.4507980 3.636387 
1 1 1    2   20   11 o   68.444   1.5814   47.169   2.1576   44.992   2.9121   49.819   3.2126   66.718   2.1824   70.169   2.2892 -3.450661 3.162787 
1 1 1    2   20   12 f   10.031   2.9775   0.2515   1.0108   0.0389   1.3914   0.4889   1.4707   9.5142   4.0804   10.547   4.3373 -1.032966 5.954924 
1 1 1    2   20   13 o   36.129   1.6112   13.375   1.1639   13.103   1.6220   13.664   1.6710   35.754   2.2683   36.504   2.2888 -0.7496338 3.222406 
1 1 1    2   20   14 o   16.566   3.6292   3.2741   1.2030   2.9273   2.6695   3.3624   1.3476   15.962   6.0597   17.170   3.9955 -1.208944 7.258395 
1 1 1    2   20   15 o   8.7624   4.2627   0.0000   0.0000  ?   ?   -2.7782   2.3790  ?   ?    8.7624   4.2627      ?      ? 
1 1 1    2   20   16 f   8.2577   2.7815  -0.9066   1.1216  -1.4627   2.2119  -0.7141   1.3013   9.0189   4.3193   7.4964   3.5058 1.522489 5.563043 
1 1 1    2   21    0 o  101.239   2.0389  102.729   4.1277  101.781   5.7745  103.721   5.9025  100.763   2.8654  101.716   2.9015 -0.9524155 4.077877 
1 1 1    2   21    1 o   80.970   2.4812   0.0000   0.0000  ?   ?    65.687   4.0180  ?   ?    80.970   2.4812      ?      ? 
1 1 1    2   21    2 o  103.723   2.9656  107.408   6.1135  101.404   8.1197  115.267   9.2894  100.423   4.0427  107.023   4.3399 -6.599998 5.931145 
1 1 1    2   21    3 o   46.291   1.7898   20.705   1.5676   19.242   1.8984   23.839   2.7791   43.829   2.1657   48.754   2.8501 -4.924961 3.579615 
1 1 1    2   21    4 o   49.501   1.5992   24.215   1.5667   22.371   2.0447   26.837   2.4381   47.254   2.1635   51.748   2.3558 -4.493946 3.198493 
1 1 1    2   21    5 o  115.361   2.2873  132.077   5.2284  123.013   6.8561  144.675   8.0827  110.706   3.0965  120.017   3.3673 -9.311584 4.574637 
1 1 1    2   21    6 o  116.772   2.3170  137.007   5.4102  135.827   7.5691  138.240   7.7361  116.261   3.2552  117.282   3.2981 -1.020477 4.633957 
1 1 1    2   21    7 o   76.130   2.0569   58.961   3.0493   54.864   4.8087   61.717   3.9435   73.844   3.2560   78.417   2.5144 -4.572655 4.113859 
1 1 1    2   21    8 o   35.001   1.9428   12.077   1.3457   10.653   1.7555   14.106   2.0956   32.552   2.6964   37.451   2.7978 -4.898575 3.885687 
1 1 1    2   21    9 o   16.450   3.3002   2.8643   1.1358   3.0396   1.5300   2.6490   1.6953   16.920   4.4583   15.979   4.8671 0.9407034 6.600385 
1 1 1    2   21   10 o   32.125   1.8941   10.335   1.2040   8.4136   1.6209   12.702   1.7985   28.809   2.8131   35.442   2.5372 -6.632849 3.788295 
1 1 1    2   21   11 o   31.272   1.8112   9.8426   1.1251   8.3775   1.5200   11.618   1.6732   28.705   2.6476   33.839   2.4723 -5.134270 3.622394 
1 1 1    2   21   12 o   28.602   2.1433   7.7154   1.1566   5.0033   1.4334   12.777   1.9581   21.948   3.2654   35.256   2.7771 -13.30738 4.286607 
1 1 1    2   21   13 o   38.872   1.5937   15.547   1.2375   16.239   1.7391   14.837   1.7614   39.781   2.1859   37.964   2.3199 1.817299 3.187429 
1 1 1    2   21   14 o   14.312   3.8387   2.4992   1.4845   2.7757   1.7521   1.7954   2.7952   14.883   4.9902   13.741   5.8344 1.142065 7.677374 
1 1 1    2   21   15 o   13.297   2.8721   2.0856   1.2374  -4.0877   2.5411   4.0043   1.4167   8.3551   4.1295   18.240   3.9930 -9.884590 5.744285 
1 1 1    2   22    0 o  105.179   4.1821  111.337   8.7974  111.337   8.7974  ?   ?   105.179   4.1821  ?   ?       ?      ? 
1 1 1    2   22    1 o  180.537   4.9620  331.784   17.906  338.219   25.841  325.841   24.836  182.184   7.0921  178.890   6.9416 3.294678 9.923903 
1 1 1    2   22    2 o   43.960   2.3189   19.391   2.0365   19.086   2.8057   19.730   2.9607   43.599   3.2176   44.321   3.3401 -0.7220802 4.637779 
1 1 1    2   22    3 o   45.111   2.2740   20.239   2.0334   16.769   2.7460   24.452   3.0257   40.861   3.3601   49.360   3.0649 -8.499031 4.547974 
1 1 1    2   22    4 o  121.533   3.3916  148.361   8.2148  140.703   11.069  157.753   12.257  118.084   4.6868  124.981   4.9035 -6.896988 6.783104 
1 1 1    2   22    5 o  112.488   3.1719  125.897   7.0661  115.452   9.2399  140.610   10.967  106.987   4.3183  117.989   4.6473 -11.00230 6.343867 
1 1 1    2   22    6 o   85.861   2.5875   74.301   4.4429   73.399   6.2971   75.194   6.2693   85.337   3.6896   86.385   3.6287 -1.048103 5.174974 
1 1 1    2   22    7 o  108.262   3.1074  117.115   6.6628  107.283   8.7138  130.955   10.338  102.923   4.2332  113.602   4.5503 -10.67842 6.214897 
1 1 1    2   22    8 o   38.311   2.4532   14.883   1.8492   14.828   2.8821   14.921   2.4109   38.205   3.7719   38.417   3.1377 -0.2120323 4.906357 
1 1 1    2   22    9 o   35.216   2.4544   12.814   1.6906   11.647   2.6086   13.659   2.2199   33.736   3.8661   36.696   3.0247 -2.959885 4.908778 
1 1 1    2   22   10 f   53.984   1.7207   26.613   1.6188   23.931   1.8392   35.833   3.4100   48.707   1.8880   59.261   2.8771 -10.55404 3.441310 
1 1 1    2   22   11 o   14.114   3.2385   2.0471   1.0062   1.9307   1.2374   2.2741   1.7285   13.471   4.1693   14.756   4.9566 -1.285344 6.476945 
1 1 1    2   22   13 o   10.701   3.1469   0.6177   1.0861   0.4890   1.3854   0.8231   1.7496   9.9968   4.1684   11.405   4.7154 -1.407874 6.293720 
1 1 1    2   22   14 o   19.473   2.9827   4.3403   1.1554   2.9519   1.4955   6.3961   1.8198   15.362   4.5499   23.585   3.8580 -8.223538 5.965338 
1 1 1    2   22   15 o   9.7049   3.1151  -0.1304   1.3217  -2.0067   2.4650   0.6266   1.5658   9.2896   4.4757   10.120   4.3339 -0.8304501 6.230124 
1 1 1    2   23    0 o   27.428   2.6130   7.4950   1.4270   6.7394   1.9180   8.4317   2.1356   25.893   3.7038   28.962   3.6868 -3.069588 5.225960 
1 1 1    2   23    1 o  103.024   2.1141  105.505   4.3267   98.391   5.7289  114.949   6.6011   99.032   2.8925  107.017   3.0842 -7.984894 4.228286 
1 1 1    2   23    2 o   83.184   1.8669   69.349   3.1020   68.497   4.2691   70.302   4.5151   82.649   2.5827   83.720   2.6966 -1.071533 3.733868 
1 1 1    2   23    3 o  109.660   2.7233  120.613   5.6408  122.446   9.7659  119.696   6.9100  110.163   4.4325  109.157   3.1652 1.006134 5.446595 
1 1 1    2   23    4 o   37.195   2.0392   13.980   1.5053   14.833   2.0473   12.977   2.2208   38.448   2.6625   35.942   3.0895 2.506077 4.078448 
1 1 1    2   23    5 o  103.620   2.1209  107.026   4.3649  100.557   5.7782  115.624   6.6615  100.025   2.8884  107.215   3.1066 -7.189949 4.241894 
1 1 1    2   23    6 o   30.288   2.2731   9.1609   1.3692   7.9461   1.8489   10.637   2.0377   28.079   3.2923   32.498   3.1350 -4.419409 4.546173 
1 1 1    2   23    7 o   27.863   2.7934   7.8932   1.3994   4.1429   1.8368   13.082   2.1605   19.732   4.7123   35.994   3.0012 -16.26233 5.586864 
1 1 1    2   23    8 o   52.793   1.6565   28.151   1.7400   28.590   2.3555   27.623   2.5816   53.271   2.2108   52.315   2.4674 0.9567108 3.312980 
1 1 1    2   23    9 o   48.466   1.5873   23.586   1.5316   21.934   2.0502   25.672   2.3041   46.572   2.2011   50.361   2.2876 -3.789219 3.174573 
1 1 1    2   23   10 o   15.178   3.0620   2.4733   0.9964   3.1320   1.4149   1.8252   1.4033   16.961   4.1902   13.396   4.4660 3.564869 6.124006 
1 1 1    2   23   11 o   39.870   1.7589   16.223   1.3635   16.549   2.2106   16.022   1.7323   40.083   2.7576   39.657   2.1841 0.4267731 3.517714 
1 1 1    2   23   12 o   16.715   3.1388   3.1037   1.1121   1.8927   1.4874   4.6388   1.6747   13.252   4.5925   20.177   4.2799 -6.924775 6.277600 
1 1 1    2   23   13 o   42.407   1.6752   18.877   1.4198   18.517   1.9654   19.269   2.0535   42.011   2.3391   42.803   2.3987 -0.7926445 3.350429 
1 1 1    2   23   14 o   9.3253   2.8823  -0.0513   1.0660  -1.0252   1.4773   1.0069   1.5398   7.8215   3.6730   10.829   4.4430 -3.007600 5.764676 
1 1 1    2   24    0 f   55.183   1.6902   30.358   1.8585   28.605   2.5000   32.523   2.7786   53.416   2.3401   56.951   2.4395 -3.534973 3.380441 
1 1 1    2   24    1 o   68.959   1.7526   47.553   2.4119   45.724   3.2835   49.696   3.5545   67.527   2.4313   70.391   2.5248 -2.864304 3.505111 
1 1 1    2   24    2 o   59.591   1.6931   35.557   2.0049   35.145   2.6806   36.081   3.0205   59.209   2.2637   59.974   2.5182 -0.7651825 3.386113 
1 1 1    2   24    3 o   50.305   1.7760   25.444   1.7823   27.486   2.5183   23.394   2.5229   52.339   2.4057   48.271   2.6133 4.067852 3.552028 
1 1 1    2   24    4 o   74.047   1.7464   54.408   2.5644   50.450   3.3716   59.841   3.9499   70.899   2.3777   77.194   2.5584 -6.295311 3.492718 
1 1 1    2   24    5 o  119.473   2.3874  141.778   5.6341  130.702   7.3096  157.990   8.8434  113.865   3.2098  125.082   3.5351 -11.21645 4.774853 
1 1 1    2   24    6 o   56.256   1.7038   31.709   1.8998   30.803   2.5084   32.928   2.9096   55.339   2.2663   57.173   2.5446 -1.833904 3.407512 
1 1 1    2   24    7 o   36.481   2.1123   12.649   1.4883   9.2491   1.8701   18.521   2.4577   30.193   3.0970   42.769   2.8732 -12.57603 4.224529 
1 1 1    2   24    8 o   60.281   1.6111   36.720   1.9364   36.370   2.6316   37.133   2.8597   59.994   2.1932   60.569   2.3607 -0.5758247 3.222264 
1 1 1    2   24    9 o   38.928   2.7700   15.764   2.0086   15.834   2.4402   15.617   3.5369   39.327   3.1025   38.530   4.5899 0.7979164 5.540052 
1 1 1    2   24   10 o   30.343   1.9482   9.1281   1.1593   7.8148   1.4735   11.262   1.8783   27.604   2.6690   33.083   2.8388 -5.479567 3.896404 
1 1 1    2   24   11 f   25.620   2.2697   6.9485   1.1527   7.0631   1.5412   6.8030   1.7364   25.959   2.9686   25.281   3.4343 0.6779861 4.539457 
1 1 1    2   24   12 o   15.577   3.2498   2.8780   1.0770   2.9295   1.4306   2.8105   1.6362   15.791   4.3796   15.363   4.8024 0.4281797 6.499525 
1 1 1    2   24   13 o   18.392   3.2972   4.3184   1.2249   3.6469   1.7317   4.9909   1.7330   16.720   4.8785   20.064   4.4370 -3.344109 6.594397 
1 1 1    2   24   14 o   9.8617   2.9734   0.2805   1.1005  -0.9081   1.5352   1.5370   1.5784   8.0207   3.7625   11.703   4.6052 -3.681964 5.946838 
1 1 1    2   25    0 o  102.204   2.1074  103.935   4.2703   97.324   5.6136  113.017   6.5789   98.409   2.8522  105.999   3.1033 -7.589592 4.214870 
1 1 1    2   25    1 o   66.248   1.7549   42.302   2.2608   37.071   2.8234   51.650   3.7743   60.784   2.3225   71.713   2.6315 -10.92922 3.509865 
1 1 1    2   25    2 o  118.038   2.3669  137.815   5.5083  126.252   7.1056  155.230   8.7198  111.990   3.1724  124.087   3.5136 -12.09639 4.733893 
1 1 1    2   25    3 o   31.638   2.4436   9.8317   1.4974   6.8452   1.9642   13.975   2.3136   26.026   3.7736   37.250   3.1056 -11.22425 4.887182 
1 1 1    2   25    4 o   79.237   1.8034   62.937   2.8483   60.541   3.8457   65.848   4.2391   77.586   2.4783   80.887   2.6204 -3.301506 3.606757 
1 1 1    2   25    5 o   50.844   1.7164   25.525   1.7008   23.876   2.1454   28.313   2.7902   48.713   2.2021   52.976   2.6335 -4.263329 3.432850 
1 1 1    2   25    6 o   23.942   2.6348   5.6833   1.2317   5.1151   1.5526   6.6483   2.0233   22.409   3.4641   25.475   3.9710 -3.065886 5.269624 
1 1 1    2   25    7 o   16.445   4.1963   2.6202   1.6179   2.9146   1.8254   1.5416   3.4936   16.520   5.0540   16.369   6.7001 0.1518917 8.392545 
1 1 1    2   25    8 o   25.510   2.5023   6.6379   1.2540   6.3668   1.6139   7.0507   1.9919   24.920   3.2381   26.100   3.8159 -1.179787 5.004661 
1 1 1    2   25    9 o   24.932   2.4493   6.3240   1.2022   5.6670   1.5430   7.3387   1.9177   23.369   3.3015   26.496   3.6188 -3.127453 4.898515 
1 1 1    2   25   10 o   12.722   3.0487   1.5340   1.0819   2.8433   1.4062  -0.3653   1.6937   15.813   4.3236   9.6309   4.2993 6.182448 6.097363 
1 1 1    2   25   11 o   18.387   3.1931   3.5068   1.1701   2.1229   1.4399   6.1981   2.0080   13.677   4.5238   23.096   4.5077 -9.419580 6.386264 
1 1 1    2   25   12 o   19.160   3.1036   4.4805   1.1640   4.9344   1.5639   3.9169   1.7427   20.609   3.9351   17.710   4.8004 2.899088 6.207109 
1 1 1    2   25   13 o   16.690   3.3260   3.5715   1.1649   3.1619   1.6667   3.9627   1.6288   15.639   4.8385   17.741   4.5649 -2.101642 6.652050 
1 1 1    2   26    0 o  108.084   2.2138  116.355   4.7377  108.482   6.1983  127.419   7.3475  103.777   2.9863  112.391   3.2687 -8.613274 4.427524 
1 1 1    2   26    1 f   38.637   2.0752   14.704   1.5824   13.043   2.0450   17.182   2.4982   35.989   2.8412   41.285   3.0255 -5.296791 4.150440 
1 1 1    2   26    2 o   62.546   1.7564   38.873   2.1771   35.956   2.8548   42.927   3.3655   59.792   2.3873   65.301   2.5770 -5.509140 3.512798 
1 1 1    2   26    3 o   14.398   3.6263   1.7553   1.4260   2.8921   1.8012  -0.1540   2.3343   16.651   5.0059   12.144   5.2481 4.506324 7.252669 
1 1 1    2   26    4 o   38.445   1.9317   14.731   1.4618   13.823   1.8828   16.108   2.3194   37.003   2.5442   39.887   2.9074 -2.883747 3.863398 
1 1 1    2   26    5 o   28.614   3.9929   8.0098   1.9893   7.1852   2.2892   10.552   4.0196   26.397   4.3362   30.830   6.7061 -4.433060 7.985869 
1 1 1    2   26    6 o   8.2270   2.7906  -2.3424   1.2394  -2.4844   1.5288  -2.0699   2.1170   7.1043   3.4438   9.3497   4.3921 -2.245370 5.581246 
1 1 1    2   26    7 o   27.739   2.3686   7.6511   1.2905   6.5902   1.6465   9.3412   2.0781   25.348   3.2478   30.130   3.4485 -4.782148 4.737133 
1 1 1    2   26    8 o   49.754   1.6463   24.599   1.6018   22.482   2.0279   28.109   2.6117   47.043   2.1554   52.465   2.4890 -5.421913 3.292596 
1 1 1    2   26    9 o   15.315   3.3807   2.5784   1.1334   2.2121   1.4674   3.1203   1.7844   14.159   4.5637   16.470   4.9888 -2.310996 6.761311 
1 1 1    2   26   10 o   11.334   3.2076   1.0037   1.0927   1.0637   1.4235   0.9176   1.7050   11.200   4.3823   11.467   4.6851 -0.2669706 6.415148 
1 1 1    2   26   11 o   30.189   2.1169   9.9103   1.2688   10.723   1.7508   9.0110   1.8414   31.668   2.7643   28.710   3.2068 2.957994 4.233789 
1 1 1    2   26   12 o   8.7003   2.8371  -0.9304   1.1851   0.3692   1.7049  -2.1450   1.6483   10.079   4.4204   7.3216   3.5575 2.757532 5.674122 
1 1 1    2   27    0 o   56.914   1.7850   32.622   2.0019   32.364   2.6119   32.988   3.1167   56.684   2.3039   57.145   2.7270 -0.4609222 3.569944 
1 1 1    2   27    1 f   25.348   3.0938   6.9163   1.4503   7.4513   1.8277   6.0067   2.3832   27.075   3.3753   23.620   5.1859 3.455332 6.187579 
1 1 1    2   27    2 o   31.954   4.0241   10.462   2.5718   10.462   2.5718  ?   ?    31.954   4.0241  ?   ?       ?      ? 
1 1 1    2   27    3 o   59.836   2.6609   34.601   2.9334   31.718   3.4626   41.929   5.5204   55.883   3.0981   63.788   4.3272 -7.904266 5.321901 
1 1 1    2   27    4 o   54.594   1.7067   29.870   1.8334   28.605   2.3670   31.768   2.8988   53.212   2.2241   55.976   2.5894 -2.763596 3.413453 
1 1 1    2   27    5 o   17.320   3.5796   3.2514   1.2793   3.2890   1.5804   3.1800   2.1791   17.384   4.5085   17.256   5.5613 0.1274395 7.159245 
1 1 1    2   27    6 o   36.485   1.9142   12.611   1.3438   10.097   1.6499   17.565   2.3159   31.488   2.6199   41.482   2.7914 -9.993546 3.828306 
1 1 1    2   27    7 o   49.113   1.7223   23.569   1.6331   20.882   2.0171   28.679   2.7821   45.308   2.2260   52.919   2.6286 -7.611473 3.444558 
1 1 1    2   27    8 o   31.688   2.0625   10.217   1.2707   9.4767   1.5954   11.501   2.1012   30.272   2.6352   33.103   3.1736 -2.831543 4.125069 
1 1 1    2   27    9 o   18.973   3.2755   4.1891   1.2204   4.1167   1.5989   4.2900   1.8888   18.936   4.3163   19.011   4.9280 -0.7459259E-01 6.550988 
1 1 1    2   27   10 o   32.445   2.0175   11.110   1.2590   10.592   1.5652   12.060   2.1193   31.674   2.4707   33.217   3.1901 -1.543533 4.034984 
1 1 1    2   27   11 o   15.818   3.6854   3.3783   1.3505   3.3091   1.8700   3.4537   1.9525   15.698   5.1553   15.939   5.2678 -0.2415371 7.370725 
1 1 1    2   27   12 o   13.054   3.4969   2.0485   1.2812   2.7005   1.8178   1.4049   1.8060   14.300   5.0649   11.809   4.8228 2.491632 6.993718 
1 1 1    2   28    0 o   61.594   3.1098   38.618   3.8309   38.618   3.8309  ?   ?    61.594   3.1098  ?   ?       ?      ? 
1 1 1    2   28    1 o   9.3707   3.2354  -5.0951   2.0155  -4.2208   2.7649  -6.0867   2.9443   9.6342   4.6618   9.1071   4.4876 0.5271330 6.470768 
1 1 1    2   28    2 o   33.473   2.9897   11.671   1.9904   11.688   2.6810   11.650   2.9709   33.572   3.9929   33.374   4.4509 0.1974449 5.979481 
1 1 1    2   28    3 o   35.123   2.7818   12.367   1.9200   10.035   2.4727   15.908   3.0468   31.081   3.9779   39.165   3.8896 -8.084267 5.563559 
1 1 1    2   28    4 o   15.187   4.1199   1.8082   1.7885   2.6228   2.5049   0.9611   2.5544   16.472   5.9344   13.902   5.7163 2.570635 8.239714 
1 1 1    2   28    5 o   21.151   4.2471   5.1513   1.8786   5.3131   2.5439   4.9572   2.7859   21.546   5.7817   20.756   6.2227 0.7899323 8.494110 
1 1 1    2   28    6 o   32.168   2.8253   10.950   1.8171   11.279   2.5807   10.626   2.5591   32.667   3.9500   31.668   4.0405 0.9990807 5.650502 
1 1 1    2   28    7 o   10.237   3.4203  -2.5251   1.8707  -3.9020   2.5879  -1.0181   2.7073   9.0469   4.4102   11.427   5.2290 -2.380249 6.840513 
1 1 1    2   28    8 o   23.378   4.1047   6.7336   1.9160   5.6473   2.5947   8.0362   2.8413   21.186   5.9054   25.570   5.7028 -4.384264 8.209495 
1 1 1    2   28    9 o   39.625   2.6040   17.492   2.0605   16.484   2.8236   18.641   3.0136   38.416   3.6751   40.834   3.6901 -2.418510 5.208015 
1 1 1    2   28   10 o   12.632   3.9194   0.9269   1.9022   2.2533   2.9072  -0.0662   2.5154   14.114   5.9694   11.150   5.0807 2.964006 7.838866 
1 1 1    2   29    0 o   10.266   3.2229  -0.4421   1.2968  -0.0316   1.6056  -1.2125   2.1995   10.125   4.3638   10.406   4.7441 -0.2807961 6.445865 
1 1 1    2   29    1 o   48.786   1.7998   23.909   1.7058   23.097   2.1529   25.278   2.7960   47.767   2.2535   49.806   2.8069 -2.038940 3.599587 
1 1 1    2   29    2 o   22.335   3.8268   5.5855   1.7051   6.6468   2.4211   4.5410   2.4019   24.544   5.1016   20.125   5.7053 4.418755 7.653593 
1 1 1    2   29    3 o   38.120   2.1169   14.824   1.5601   14.476   1.9601   15.426   2.5772   37.643   2.6035   38.597   3.3386 -0.9533768 4.233747 
1 1 1    2   29    4 o   41.104   1.8844   16.685   1.4843   15.250   1.8209   19.527   2.5624   38.676   2.3540   43.532   2.9432 -4.855240 3.768742 
1 1 1    2   29    5 o   14.157   3.5363   1.6302   1.2709   0.5880   1.5945   3.4455   2.1043   10.932   4.5093   17.381   5.4487 -6.448468 7.072629 
1 1 1    2   29    6 o   12.205   3.5524   0.9735   1.3395   0.9888   1.6403   0.9429   2.3209   11.602   4.6509   12.808   5.3711 -1.205861 7.104875 
1 1 1    2   29    7 o   16.767   3.6904   3.2184   1.3415   2.5249   1.6873   4.4102   2.2118   14.731   4.8971   18.802   5.5223 -4.070787 7.380881 
1 1 1    2   29    8 o   27.263   2.5555   8.1245   1.3608   7.4861   1.7230   9.1828   2.2184   26.111   3.2995   28.416   3.9034 -2.305389 5.111053 
1 1 1    2   29    9 o   11.956   3.9084  -0.0491   2.0269  -0.1417   2.4074   0.1763   3.7566   10.926   4.9764   12.987   6.0281 -2.060906 7.816785 
1 1 1    2   29   10 o   13.419   3.6940   2.1341   1.4771   2.7820   1.8934   1.1265   2.3611   14.628   5.1704   12.210   5.2774 2.418253 7.388071 
1 1 1    2   30    0 o   32.284   2.3309   11.387   1.3997   12.858   1.7673   8.9129   2.2924   35.481   2.4905   29.087   3.9407 6.393723 4.661715 
1 1 1    2   30    1 o   45.171   1.8186   20.639   1.5777   20.030   1.9613   21.756   2.6560   44.373   2.2100   45.970   2.8888 -1.596893 3.637201 
1 1 1    2   30    2 o   14.778   4.0502   1.9007   1.7100   1.5110   2.6104   2.1937   2.2631   14.470   5.8396   15.086   5.6139 -0.6162834 8.100434 
1 1 1    2   30    3 o   19.680   3.5304   4.6218   1.3637   5.1030   1.6650   3.6412   2.3768   21.572   4.0091   17.788   5.8122 3.784437 7.060745 
1 1 1    2   30    4 o   23.974   2.8006   5.8699   1.2789   5.1079   1.5507   7.4907   2.2616   21.871   3.5451   26.077   4.3364 -4.206438 5.601117 
1 1 1    2   30    5 o   11.604   3.4421   0.7239   1.3039   1.0205   1.5779   0.0851   2.3154   11.527   4.5828   11.682   5.1372 -0.1554365 6.884226 
1 1 1    2   30    6 o   27.288   2.9562   8.5310   1.4841   9.0055   1.8683   7.7196   2.4431   29.042   3.2166   25.534   4.9609 3.507685 5.912419 
1 1 1    2   30    7 o   13.440   4.1199  -0.0093   1.4233  -0.8479   1.5263   5.5854   3.9423   8.2660   3.8389   18.615   7.2909 -10.34889 8.239798 
1 1 1    2   30    8 o   10.509   3.3751  -0.6463   1.5864   1.3167   2.3765  -2.2242   2.1307   12.465   5.3389   8.5529   4.1306 3.912544 6.750199 
1 1 1    2   30    9 o   24.264   3.1184   7.2327   1.4406   7.7313   1.8893   6.5403   2.2266   26.074   3.6230   22.454   5.0766 3.619934 6.236814 
1 1 1    2   31    0 o   53.765   1.8386   28.944   1.9168   26.124   2.3882   34.050   3.2136   50.364   2.3709   57.165   2.8109 -6.800323 3.677244 
1 1 1    2   31    1 o   11.503   3.4788   0.2816   1.3695  -0.2275   1.7023   1.2154   2.3056   9.8275   4.3542   13.178   5.4267 -3.350781 6.957633 
1 1 1    2   31    2 o   13.870   3.8004   1.6501   1.4206   1.2251   1.7212   2.5582   2.5163   12.196   4.8060   15.545   5.8886 -3.349780 7.600839 
1 1 1    2   31    3 o   11.393   3.4425   0.3763   1.3147   0.0272   1.6065   1.0839   2.2873   9.8907   4.3147   12.896   5.3653 -3.004921 6.884982 
1 1 1    2   31    4 o   14.234   3.2943   2.1105   1.3970   4.0742   1.7229  -1.6584   2.3869   18.534   4.6514   9.9353   4.6662 8.598370 6.588561 
1 1 1    2   31    5 o   12.796   4.0379   0.7133   1.7906   0.7872   1.9977   0.4112   4.0382   11.590   4.9272   14.002   6.3984 -2.411750 8.075722 
1 1 1    2   31    6 o   9.0994   3.0259  -1.4684   1.4472  -0.5470   1.8752  -2.8253   2.2757   9.5652   4.3665   8.6335   4.1903 0.9316664 6.051860 
1 1 1    2   31    7 o   14.787   3.9019   2.9308   1.5242   2.7862   1.9324   3.1689   2.4796   14.503   5.2135   15.072   5.8069 -0.5692072 7.803887 
1 1 1    2   31    8 f   32.439   2.4354   11.895   1.5648   12.951   2.1522   10.711   2.2792   34.278   3.1393   30.600   3.7242 3.677528 4.870786 
1 1 1    2   32    0 o   24.265   3.5174   6.6186   1.5427   6.0884   1.8246   7.9480   2.8891   23.494   3.8830   25.037   5.8662 -1.542528 7.034883 
1 1 1    2   32    1 o   12.334   3.5653   1.0963   1.4440   1.8913   1.7271  -0.7504   2.6324   13.369   4.9166   11.300   5.1646 2.069221 7.130682 
1 1 1    2   32    2 o   10.671   3.6055  -0.8454   1.4355  -0.6074   1.5278  -2.6380   4.1929   8.7288   3.9726   12.613   6.0180 -3.884049 7.210992 
1 1 1    2   32    3 o   11.951   3.8972  -0.7445   2.2994   1.2823   2.6900  -6.2445   4.4312   13.056   5.6379   10.846   5.3821 2.210073 7.794424 
1 1 1    2   32    4 o   27.458   2.9438   8.2309   1.5548   7.1034   1.9088   10.454   2.6803   25.113   3.8006   29.804   4.4965 -4.691414 5.887553 
1 1 1    2   32    5 o   11.887   3.6298   0.9629   1.5151   0.7988   1.8761   1.2705   2.5690   11.110   4.7506   12.664   5.4895 -1.553249 7.259656 
1 1 1    2   32    6 o   11.759   3.5873   1.0188   1.5511   1.4227   2.0822   0.5151   2.3249   12.186   5.0977   11.333   5.0487 0.8532753 7.174692 
1 1 1    2   32    7 o   11.514   3.5815   0.7380   1.6037   1.0812   2.1746   0.3289   2.3744   11.819   5.0860   11.208   5.0440 0.6112242 7.163071 
1 1 1    2   33    1 o   9.8865   3.3389  -3.1276   2.0418  -0.1259   2.4526  -9.9052   3.6854   11.196   5.0775   8.5775   4.3371 2.618006 6.677740 
1 1 1    2   33    2 o   11.538   3.8286  -0.9962   2.2478  -0.9559   3.0638  -1.0431   3.3079   11.388   5.3373   11.688   5.4905 -0.3002434 7.657197 
1 1 1    2   33    3 o   24.243   4.6100   8.7587   2.2686   7.6339   2.9870   10.292   3.4874   22.535   6.3540   25.950   6.6809 -3.415133 9.220014 
1 1 1    2   33    4 o   11.463   3.7239  -0.3149   2.0481   1.3479   2.6785  -2.6556   3.1780   12.691   5.5533   10.236   4.9630 2.454429 7.447864 
1 1 1    2   33    5 o   17.594   4.6178   4.7375   2.2275   6.0960   3.1501   3.3791   3.1501   19.619   6.6912   15.569   6.3657 4.049853 9.235526 
1 1 1    2   33    6 o   11.203   3.6975  -0.4308   2.1529  -3.1965   3.1377   2.0296   2.9595   9.4954   4.6769   12.911   5.7282 -3.415483 7.394920 
1 1 1    2   34    0 f   14.790   3.8735   2.9901   1.5372   3.3514   1.9087   2.3232   2.5933   15.729   5.2084   13.851   5.7348 1.877640 7.746947 
1 1 1    2   34    1 o   11.844   3.7825   0.4640   1.7047   0.1349   1.9912   1.3671   3.2986   10.368   4.6441   13.320   5.9718 -2.952575 7.565058 
1 1 1    2   34    2 o   9.8722   3.2966  -1.8489   1.5119  -3.0542   1.8027   1.0102   2.7764   7.1806   3.5366   12.564   5.5645 -5.383350 6.593231 
1 1 1    2   34    3 o   11.173   3.5609   0.1229   1.5854  -0.4641   1.9470   1.2781   2.7314   9.6168   4.4147   12.728   5.5885 -3.111502 7.121863 
1 1 1    2   34    4 o   10.263   3.3763  -0.0858   1.6271   0.2728   1.9887  -0.8119   2.8298   10.120   4.5820   10.406   4.9602 -0.2861261 6.752603 
1 1 1    3    0    0 o  165.822   4.4729  276.408   14.778  282.519   21.354  270.791   20.473  167.577   6.3918  164.067   6.2589 0.000000 0.000000 
1 1 1    3    0    1 o   78.312   2.1713   61.488   3.3951   61.488   3.3951  ?   ?    78.312   2.1713  ?   ?  0.000000 0.000000 
1 1 1    3    0    4 o  157.870   4.2655  250.262   13.446  250.262   13.446  ?   ?   157.870   4.2655  ?   ?  0.000000 0.000000 
1 1 1    3    0    5 o   19.773   1.7978   4.0070   0.6999   4.0070   0.6999  ?   ?    19.773   1.7978  ?   ?  0.000000 0.000000 
1 1 1    3    0    8 o  139.239   3.7688  194.587   10.478  194.587   10.478  ?   ?   139.239   3.7688  ?   ?  0.000000 0.000000 
1 1 1    3    0    9 o  121.790   3.3307  148.826   8.0995  148.826   8.0995  ?   ?   121.790   3.3307  ?   ?  0.000000 0.000000 
1 1 1    3    0   10 o   80.092   2.2689   64.345   3.6280   64.345   3.6280  ?   ?    80.092   2.2689  ?   ?  0.000000 0.000000 
1 1 1    3    0   12 o   9.0861   4.4522   1.2245   0.9513   1.2245   0.9513  ?   ?    9.0861   4.4522  ?   ?  0.000000 0.000000 
1 1 1    3    0   13 o   28.652   2.2229   8.3671   1.2587   8.3671   1.2587  ?   ?    28.652   2.2229  ?   ?  0.000000 0.000000 
1 1 1    3    0   17 o   28.956   2.6007   8.7355   1.4831   8.7355   1.4831  ?   ?    28.956   2.6007  ?   ?  0.000000 0.000000 
1 1 1    3    0   18 o   34.660   2.0487   12.356   1.4098   12.356   1.4098  ?   ?    34.660   2.0487  ?   ?  0.000000 0.000000 
1 1 1    3    0   19 o   8.7702   3.8262   1.1720   0.6919   1.1720   0.6919  ?   ?    8.7702   3.8262  ?   ?  0.000000 0.000000 
1 1 1    3    1    0 o   47.578   1.2128   17.791   0.7866   29.985   2.4047   16.330   0.8324   54.747   2.1962   40.408   1.0300 14.33849 2.425699 
1 1 1    3    1    1 o   86.723   2.0658   72.882   3.2379   80.919   6.2043   69.874   3.7958   89.884   3.4513   83.562   2.2712 6.322014 4.131555 
1 1 1    3    1    3 o   32.117   1.1320   10.205   0.6766   10.632   1.2139   10.013   0.8148   32.597   1.8620   31.638   1.2878 0.9589920 2.263954 
1 1 1    3    1    4 f  201.629   3.8396  408.140   15.454  424.505   22.720  394.050   21.082  205.357   5.5319  197.901   5.3263 7.456009 7.679283 
1 1 1    3    1    5 o  159.115   3.0282  254.054   9.6346  251.068   13.462  257.189   13.794  158.161   4.2560  160.070   4.3089 -1.908951 6.056365 
1 1 1    3    1    6 o  111.160   3.0212  123.874   6.7168  123.874   6.7168  ?   ?   111.160   3.0212  ?   ?       ?      ? 
1 1 1    3    1    7 o  158.163   3.0351  250.177   9.5684  264.233   14.256  238.654   12.908  162.171   4.3954  154.155   4.1866 8.015533 6.070199 
1 1 1    3    1    8 o   96.684   2.6644   93.617   5.1522   93.617   5.1522  ?   ?    96.684   2.6644  ?   ?       ?      ? 
1 1 1    3    1   10 o   81.648   1.6362   66.700   2.6697   68.154   3.8670   65.376   3.6904   82.496   2.3437   80.800   2.2836 1.695923 3.272318 
1 1 1    3    1   11 o  145.616   2.7869  213.091   8.1163  213.186   11.482  212.997   11.474  145.648   3.9418  145.584   3.9407 0.6427002E-01 5.573785 
1 1 1    3    1   12 o   20.784   1.7901   4.3369   0.7428   4.4669   1.0304   4.1962   1.0718   21.111   2.4403   20.458   2.6196 0.6533794 3.580154 
1 1 1    3    1   13 o   37.052   1.3026   13.749   0.9647   14.385   1.3770   13.135   1.3520   37.894   1.8169   36.209   1.8669 1.684956 2.605107 
1 1 1    3    1   14 o   50.543   1.7900   25.623   1.8095   25.623   1.8095  ?   ?    50.543   1.7900  ?   ?       ?      ? 
1 1 1    3    1   15 o   12.008   4.0881   0.0000   0.0000  ?   ?    1.3851   1.1759  ?   ?    12.008   4.0881      ?      ? 
1 1 1    3    1   16 o   10.428   3.6446   0.0000   0.0000  ?   ?    1.0282   0.9385  ?   ?    10.428   3.6446      ?      ? 
1 1 1    3    1   17 o   27.512   1.8662   7.9742   1.0062   6.3250   1.4426   9.5370   1.4042   24.580   2.9346   30.444   2.3063 -5.864498 3.732361 
1 1 1    3    1   18 o   14.021   2.5193   2.2327   0.7102   1.8563   0.9586   2.6906   1.0574   12.707   3.6051   15.334   3.5202 -2.627433 5.038651 
1 1 1    3    1   19 o   15.323   1.8112   2.5578   0.5320   3.2633   0.7769   1.9349   0.7300   17.568   2.2111   13.078   2.8692 4.489902 3.622327 
1 1 1    3    2    0 o  123.671   3.3305  153.110   8.2377  153.110   8.2377  ?   ?   123.671   3.3305  ?   ?       ?      ? 
1 1 1    3    2    1 o  232.239   5.3601  552.039   24.132  508.411   38.371  580.587   31.038  224.266   8.5547  240.212   6.4606 -15.94525 10.72019 
1 1 1    3    2    2 o  201.446   7.6882  410.009   30.975  410.009   30.975  ?   ?   201.446   7.6882  ?   ?       ?      ? 
1 1 1    3    2    5 o   97.788   1.8902   95.542   3.6900   92.286   5.0386   99.310   5.4192   95.997   2.6243   99.578   2.7211 -3.581116 3.780383 
1 1 1    3    2    6 o   66.630   1.9425   44.442   2.5885   44.442   2.5885  ?   ?    66.630   1.9425  ?   ?       ?      ? 
1 1 1    3    2    7 o  110.131   2.4337  122.773   4.7087  124.031   5.4931  119.289   9.1440  111.284   2.4680  108.978   4.1953 2.305344 4.867428 
1 1 1    3    2    8 o  216.957   5.0575  479.472   20.948  488.710   26.149  462.923   34.998  220.255   5.9360  213.658   8.1901 6.597122 10.11505 
1 1 1    3    2    9 f  138.665   2.6506  192.835   7.3508  192.268   10.372  193.407   10.420  138.461   3.7453  138.870   3.7517 -0.4088593 5.301187 
1 1 1    3    2   11 o   71.209   1.4642   50.736   2.0837   51.834   3.0158   49.734   2.8825   71.945   2.0959   70.474   2.0450 1.470444 2.928302 
1 1 1    3    2   12 o   46.446   1.2252   21.514   1.1359   20.222   1.5494   23.017   1.6702   44.943   1.7237   47.948   1.7417 -3.004925 2.450435 
1 1 1    3    2   13 o   79.185   3.2454   0.0000   0.0000  ?   ?    63.064   5.1398  ?   ?    79.185   3.2454      ?      ? 
1 1 1    3    2   14 o   45.914   1.7422   21.143   1.5998   21.143   1.5998  ?   ?    45.914   1.7422  ?   ?       ?      ? 
1 1 1    3    2   15 o   17.693   3.1673   3.2822   1.0802   3.2822   1.0802  ?   ?    17.693   3.1673  ?   ?       ?      ? 
1 1 1    3    2   16 o   36.180   2.2678   0.0000   0.0000  ?   ?    13.306   1.6410  ?   ?    36.180   2.2678      ?      ? 
1 1 1    3    2   17 o   31.103   2.2843   0.0000   0.0000  ?   ?    9.9485   1.4210  ?   ?    31.103   2.2843      ?      ? 
1 1 1    3    2   18 o   21.627   1.6815   4.3989   0.6883   3.2621   0.8304   6.8943   1.2303   17.637   2.3542   25.616   2.4015 -7.979134 3.362903 
1 1 1    3    2   19 o   9.4374   2.0977   0.8622   0.5386  -0.1796   0.7970   1.7381   0.7307   6.5669   2.9399   12.308   2.9932 -5.740982 4.195492 
1 1 1    3    3    2 o  172.857   4.0733  293.036   12.841  282.863   15.172  318.724   24.109  167.890   4.5184  177.825   6.7787 -9.935059 8.146571 
1 1 1    3    3    4 o  203.462   3.8816  416.381   15.788  409.600   21.942  423.661   22.735  201.757   5.4378  205.167   5.5406 -3.409576 7.763244 
1 1 1    3    3    5 o  227.528   4.3389  521.771   19.742  526.680   28.201  517.053   27.645  228.568   6.1690  226.488   6.1031 2.079010 8.677777 
1 1 1    3    3    6 o   99.369   1.9302   98.947   3.8359   98.847   5.4141   99.048   5.4356   99.318   2.7256   99.419   2.7337 -0.1007614 3.860316 
1 1 1    3    3    7 o   60.624   1.4602   37.816   1.5853   39.191   1.8833   34.472   2.9366   62.584   1.5046   58.664   2.5029 3.920116 2.920324 
1 1 1    3    3    8 f   63.096   1.5398   39.469   1.6924   39.080   1.9553   40.630   3.3791   62.498   1.5643   63.694   2.6526 -1.195602 3.079523 
1 1 1    3    3    9 o  129.759   2.8746  168.977   6.4726  168.984   7.4826  168.954   12.901  129.878   2.8806  129.639   4.9756 0.2391052 5.749275 
1 1 1    3    3   10 o   53.548   2.3768   0.0000   0.0000  ?   ?    28.716   2.5455  ?   ?    53.548   2.3768      ?      ? 
1 1 1    3    3   11 o   73.496   2.1293   0.0000   0.0000  ?   ?    54.098   3.1300  ?   ?    73.496   2.1293      ?      ? 
1 1 1    3    3   12 o   11.095   2.2561   0.3535   0.7924   2.7770   1.1000  -2.2601   1.1424   16.314   3.4749   5.8769   2.8785 10.43677 4.512284 
1 1 1    3    3   14 o   26.573   1.5240   7.0883   0.8093   7.4889   1.1630   6.7121   1.1270   27.302   2.1299   25.844   2.1803 1.457497 3.047953 
1 1 1    3    3   15 o   28.023   1.7518   7.7880   0.9325   7.4548   1.1404   8.4601   1.6199   27.185   2.0975   28.861   2.8064 -1.676346 3.503589 
1 1 1    3    3   16 o   17.255   3.7404   0.0000   0.0000  ?   ?    3.2244   1.2545  ?   ?    17.255   3.7404      ?      ? 
1 1 1    3    3   17 f   15.695   3.6608   0.0000   0.0000  ?   ?    2.7370   1.1291  ?   ?    15.695   3.6608      ?      ? 
1 1 1    3    3   18 f   19.884   1.6493   3.6139   0.5628   3.1732   0.6334   5.2667   1.2266   17.561   1.8034   22.206   2.7619 -4.645697 3.298524 
1 1 1    3    3   19 o   6.5251   2.0983  -0.4835   0.5829  -0.8866   0.7322   0.2136   0.9630   5.1583   2.4739   7.8919   3.3899 -2.733621 4.196630 
1 1 1    3    4    1 o   71.340   2.8042   0.0000   0.0000  ?   ?    50.965   4.0011  ?   ?    71.340   2.8042      ?      ? 
1 1 1    3    4    3 o   74.910   1.4776   56.035   2.2100   54.045   3.0204   58.327   3.2422   73.483   2.0552   76.336   2.1236 -2.853554 2.955244 
1 1 1    3    4    4 o  121.697   2.3269  148.330   5.6607  151.366   8.1634  145.519   7.8562  122.893   3.3214  120.501   3.2598 2.391792 4.653794 
1 1 1    3    4    5 o   48.923   1.6237   23.948   1.5887   23.948   1.5887  ?   ?    48.923   1.6237  ?   ?       ?      ? 
1 1 1    3    4    6 o   67.032   2.7190   45.024   3.6452   45.024   3.6452  ?   ?    67.032   2.7190  ?   ?       ?      ? 
1 1 1    3    4    7 o  101.590   1.9637  103.274   3.9851  106.287   5.8084  100.595   5.4777  102.984   2.8200  100.195   2.7335 2.788956 3.927440 
1 1 1    3    4    8 o   78.860   3.1156   0.0000   0.0000  ?   ?    62.321   4.9139  ?   ?    78.860   3.1156      ?      ? 
1 1 1    3    4    9 o  157.476   3.4525  253.004   9.6793  257.652   11.404  241.023   18.306  160.294   3.5571  154.658   5.9184 5.635803 6.905077 
1 1 1    3    4   10 o  196.333   4.3547  387.514   14.737  385.832   16.968  392.680   29.731  195.952   4.3297  196.714   7.5569 -0.7625732 8.709387 
1 1 1    3    4   11 o   39.879   1.6192   14.885   1.2301   12.758   1.4888   19.461   2.1834   35.691   2.0856   44.067   2.4774 -8.376163 3.238398 
1 1 1    3    4   12 o   28.777   2.1678   8.2966   1.2477   8.2966   1.2477  ?   ?    28.777   2.1678  ?   ?       ?      ? 
1 1 1    3    4   14 o   62.051   1.8940   0.0000   0.0000  ?   ?    38.657   2.3505  ?   ?    62.051   1.8940      ?      ? 
1 1 1    3    4   16 o   28.985   1.7173   8.5366   0.9906   7.4204   1.3603   9.7969   1.4454   26.953   2.5235   31.017   2.3300 -4.064827 3.434658 
1 1 1    3    4   17 o   17.844   3.4762   0.0000   0.0000  ?   ?    3.4936   1.1963  ?   ?    17.844   3.4762      ?      ? 
1 1 1    3    4   18 o   19.463   3.1432   0.0000   0.0000  ?   ?    4.1341   1.2235  ?   ?    19.463   3.1432      ?      ? 
1 1 1    3    4   19 o   12.342   3.6165   0.0000   0.0000  ?   ?    1.8669   0.9497  ?   ?    12.342   3.6165      ?      ? 
1 1 1    3    5    0 f  103.686   1.9837  107.052   4.0960  101.540   5.4932  113.955   6.1470  100.701   2.7275  106.671   2.8813 -5.970200 3.967497 
1 1 1    3    5    1 o  155.936   2.9620  243.847   9.2363  241.303   12.924  246.503   13.205  155.107   4.1660  156.765   4.2117 -1.657349 5.924069 
1 1 1    3    5    2 o   88.526   1.7120   78.400   3.0295   80.028   4.3728   76.897   4.2011   89.408   2.4454   87.643   2.3967 1.764641 3.424067 
1 1 1    3    5    3 o  116.630   2.2355  136.249   5.2124  138.678   7.5009  133.980   7.2484  117.632   3.1883  115.627   3.1344 2.005219 4.470973 
1 1 1    3    5    4 o   76.949   1.5190   59.262   2.3375   59.592   3.3281   58.941   3.2838   77.160   2.1566   76.738   2.1396 0.4221802 3.037949 
1 1 1    3    5    5 o  212.814   4.9662  462.043   20.190  471.281   25.231  445.594   33.667  216.189   5.8354  209.439   8.0375 6.750626 9.932440 
1 1 1    3    5    6 o   65.022   1.6298   42.253   1.9990   42.579   3.4657   42.091   2.4471   65.195   2.6580   64.849   1.8868 0.3462067 3.259577 
1 1 1    3    5    7 o   76.822   2.1934   59.088   3.3701   59.088   3.3701  ?   ?    76.822   2.1934  ?   ?       ?      ? 
1 1 1    3    5    8 o  112.107   2.1701  125.915   4.8646  127.324   6.9626  124.571   6.7995  112.718   3.0885  111.496   3.0492 1.222282 4.340102 
1 1 1    3    5    9 o  133.010   2.5505  176.884   6.7704  170.008   9.2174  184.942   9.9775  130.217   3.5392  135.803   3.6735 -5.585205 5.101061 
1 1 1    3    5   10 o   68.147   1.6728   45.659   1.9741   44.838   2.2696   48.211   4.0011   66.936   1.6954   69.359   2.8843 -2.422531 3.345689 
1 1 1    3    5   12 o   51.077   1.6139   25.918   1.6113   25.116   2.0557   27.197   2.5947   50.072   2.0527   52.083   2.4909 -2.011452 3.227728 
1 1 1    3    5   13 o   56.863   1.6937   30.902   1.7861   28.573   2.1211   36.576   3.3110   53.389   1.9865   60.338   2.7437 -6.948799 3.387373 
1 1 1    3    5   14 o   51.035   1.2807   25.256   1.2762   30.298   2.1011   22.309   1.6065   54.921   1.9128   47.149   1.7036 7.771751 2.561459 
1 1 1    3    5   15 o   40.168   1.2605   16.260   1.0123   15.805   1.4333   16.712   1.4299   39.603   1.8096   40.734   1.7552 -1.130733 2.520991 
1 1 1    3    5   16 f   19.516   2.0270   3.7686   0.7724   4.6323   1.2724   3.2645   0.9721   21.193   3.0020   17.839   2.7245 3.354176 4.054014 
1 1 1    3    5   17 o   33.237   2.2526   0.0000   0.0000  ?   ?    11.387   1.4974  ?   ?    33.237   2.2526      ?      ? 
1 1 1    3    5   18 o   26.890   2.5127   0.0000   0.0000  ?   ?    7.6803   1.3513  ?   ?    26.890   2.5127      ?      ? 
1 1 1    3    6    0 o   71.195   1.4043   50.721   1.9996   50.998   2.8378   50.447   2.8179   71.389   1.9876   71.002   1.9844 0.3870010 2.808640 
1 1 1    3    6    1 f  143.074   2.7209  205.109   7.7815  201.277   10.793  209.258   11.229  141.687   3.8087  144.461   3.8867 -2.774048 5.441736 
1 1 1    3    6    2 o  175.309   3.3347  305.934   11.608  286.770   15.350  331.534   17.742  168.984   4.5420  181.635   4.8839 -12.65086 6.669493 
1 1 1    3    6    3 o  166.871   3.1755  279.436   10.592  273.873   14.680  285.477   15.297  165.147   4.4446  168.594   4.5366 -3.447662 6.351013 
1 1 1    3    6    4 o   30.378   1.1159   9.1364   0.6721   7.5898   0.9052   11.036   1.0032   27.542   1.6432   33.213   1.5103 -5.671328 2.231863 
1 1 1    3    6    5 o  156.160   3.6261  248.572   10.901  257.374   13.812  234.030   17.753  160.030   4.3153  152.289   5.8286 7.741348 7.252209 
1 1 1    3    6    6 o   45.205   1.3482   19.684   1.1257   22.444   2.0881   18.554   1.3366   47.348   2.2051   43.062   1.5519 4.286106 2.696445 
1 1 1    3    6    7 o  128.470   2.4623  165.458   6.3259  163.737   8.8597  167.247   9.0351  127.790   3.4665  129.149   3.4979 -1.359261 4.924660 
1 1 1    3    6    8 o  188.310   3.5889  355.880   13.497  368.077   19.733  345.158   18.502  191.320   5.1571  185.300   4.9924 6.019791 7.177754 
1 1 1    3    6    9 o   93.635   1.8463   87.785   3.4568   88.208   4.9472   87.381   4.8322   93.854   2.6356   93.415   2.5864 0.4384918 3.692684 
1 1 1    3    6   10 o   47.366   1.7119   21.302   1.5751   27.813   2.6392   17.700   1.9631   52.692   2.5044   42.040   2.3348 10.65235 3.423898 
1 1 1    3    6   11 o   82.839   1.8833   71.298   2.9096   76.525   3.6021   61.486   4.9356   87.409   2.0605   78.268   3.1530 9.141212 3.766548 
1 1 1    3    6   12 o   83.275   2.1111   67.738   3.2617   64.783   3.8980   74.637   5.9567   80.384   2.4246   86.165   3.4566 -5.781647 4.222179 
1 1 1    3    6   13 o   18.459   2.6147   3.3948   0.9055   2.9150   1.1280   4.2641   1.5184   16.697   3.4910   20.221   3.8936 -3.523474 5.229420 
1 1 1    3    6   14 o   57.013   1.4996   32.998   1.5829   33.506   1.9152   31.903   2.8119   57.778   1.6574   56.248   2.4995 1.529911 2.999114 
1 1 1    3    6   15 f   16.698   2.4273   3.0566   0.7933   1.9200   1.1658   4.0367   1.0826   13.484   4.0219   19.912   2.7185 -6.427434 4.854503 
1 1 1    3    6   16 o   17.400   2.7295   0.0000   0.0000  ?   ?    3.1092   0.9498  ?   ?    17.400   2.7295      ?      ? 
1 1 1    3    6   17 f   19.151   3.5856   0.0000   0.0000  ?   ?    4.0846   1.3225  ?   ?    19.151   3.5856      ?      ? 
1 1 1    3    6   18 o   8.1177   3.5820   0.0000   0.0000  ?   ?   -0.0192   1.1363  ?   ?    8.1177   3.5820      ?      ? 
1 1 1    3    7    0 o  211.006   4.0093  447.592   16.911  439.272   23.460  456.590   24.398  208.979   5.6131  213.033   5.7264 -4.054291 8.018683 
1 1 1    3    7    1 o  252.137   4.8057  640.961   24.213  625.410   33.414  658.154   35.135  248.950   6.7111  255.325   6.8804 -6.375076 9.611362 
1 1 1    3    7    2 o  248.952   4.7484  625.681   23.639  619.076   33.067  632.584   33.806  247.622   6.6768  250.281   6.7535 -2.659393 9.496859 
1 1 1    3    7    3 o  219.921   4.1846  486.991   18.404  490.508   26.217  483.573   25.843  220.699   5.9396  219.144   5.8963 1.554611 8.369243 
1 1 1    3    7    4 o  141.938   2.7085  200.072   7.6275  186.850   10.052  218.018   11.711  136.484   3.6825  147.391   3.9727 -10.90764 5.416924 
1 1 1    3    7    5 o   74.275   1.8815   51.139   2.4118   63.621   5.0903   47.525   2.7387   79.649   3.1955   68.901   1.9874 10.74850 3.763091 
1 1 1    3    7    6 o  173.951   4.7120   0.0000   0.0000  ?   ?   304.289   16.393  ?   ?   173.951   4.7120      ?      ? 
1 1 1    3    7    7 o  163.801   3.1228  268.812   10.213  279.003   14.984  259.970   13.956  166.682   4.4947  160.920   4.3365 5.762283 6.245594 
1 1 1    3    7    8 o  219.236   4.1757  483.819   18.307  478.786   25.629  489.063   26.158  218.080   5.8762  220.393   5.9344 -2.313278 8.351444 
1 1 1    3    7    9 o   57.900   2.5766   33.574   2.9836   33.574   2.9836  ?   ?    57.900   2.5766  ?   ?       ?      ? 
1 1 1    3    7   10 o  108.777   2.1182  117.894   4.5857  125.825   6.9094  111.651   6.1305  112.018   3.0840  105.537   2.9044 6.481224 4.236396 
1 1 1    3    7   11 o  115.945   2.2676  134.272   5.2379  142.675   7.8360  127.485   7.0425  119.196   3.2870  112.695   3.1246 6.500870 4.535150 
1 1 1    3    7   12 o   76.470   1.9700   57.317   2.8285   54.875   3.4171   62.631   5.0408   73.987   2.3093   78.954   3.1922 -4.967621 3.939925 
1 1 1    3    7   13 o   67.634   1.8430   44.276   2.3445   41.302   2.8241   50.872   4.2053   64.159   2.2008   71.110   2.9569 -6.951080 3.686040 
1 1 1    3    7   14 o   47.172   1.4610   21.132   1.2492   19.581   1.4587   25.396   2.4192   44.163   1.6515   50.181   2.4105 -6.018539 2.921968 
1 1 1    3    7   15 o   52.665   1.5189   26.044   1.3817   24.266   1.5709   32.120   2.9041   49.109   1.5994   56.221   2.5827 -7.112835 3.037868 
1 1 1    3    7   16 o   7.7978   3.3559   0.0000   0.0000  ?   ?   -0.0119   0.9470  ?   ?    7.7978   3.3559      ?      ? 
1 1 1    3    7   17 o   18.278   3.6248   0.0000   0.0000  ?   ?    3.7288   1.2780  ?   ?    18.278   3.6248      ?      ? 
1 1 1    3    7   18 o   17.534   3.6518   0.0000   0.0000  ?   ?    3.6205   1.2384  ?   ?    17.534   3.6518      ?      ? 
1 1 1    3    8    0 o   45.959   1.0459   20.660   0.9466   18.601   1.2163   23.825   1.5077   43.119   1.4103   48.799   1.5448 -5.679428 2.091750 
1 1 1    3    8    1 o  217.787   4.1478  477.564   18.058  486.427   26.020  469.328   25.082  219.720   5.9212  215.854   5.8101 3.866058 8.295639 
1 1 1    3    8    2 o  268.325   5.1193  726.117   27.426  702.094   37.489  753.777   40.227  263.611   7.1107  273.039   7.3665 -9.428009 10.23851 
1 1 1    3    8    3 o  231.723   4.4154  540.242   20.433  523.375   27.992  559.479   29.894  227.890   6.1415  235.557   6.3454 -7.667801 8.830760 
1 1 1    3    8    4 o  160.090   3.0599  257.393   9.7929  261.841   14.099  253.247   13.612  161.418   4.3672  158.761   4.2870 2.657135 6.119731 
1 1 1    3    8    5 o   97.940   2.2970   97.906   4.4107   84.972   6.6499  108.065   5.8938   92.030   3.6129  103.850   2.8376 -11.81956 4.594028 
1 1 1    3    8    6 o  114.804   2.2098  132.133   5.0734  131.331   7.1241  132.959   7.2268  114.452   3.1123  115.156   3.1378 -0.7043991 4.419508 
1 1 1    3    8    7 o  157.719   3.0310  249.694   9.5586  252.023   13.693  247.479   13.350  158.432   4.3213  157.007   4.2513 1.424744 6.061966 
1 1 1    3    8    8 o   80.547   2.2962   64.959   3.6944   63.807   5.0810   66.251   5.3812   79.793   3.1839   81.300   3.3094 -1.507149 4.592315 
1 1 1    3    8    9 o   44.786   1.2798   20.061   1.1409   20.223   1.7011   19.928   1.5382   44.949   1.8922   44.624   1.7235 0.3252449 2.559502 
1 1 1    3    8   10 o   94.211   2.6670   88.952   5.0252   88.952   5.0252  ?   ?    94.211   2.6670  ?   ?       ?      ? 
1 1 1    3    8   11 o   56.442   1.3873   31.574   1.5457   33.892   2.4206   29.979   2.0086   58.168   2.0807   54.717   1.8354 3.450928 2.774505 
1 1 1    3    8   12 o   27.037   2.1218   7.2395   1.1387   6.5131   1.5029   8.2187   1.7449   25.468   2.9505   28.606   3.0500 -3.137159 4.243577 
1 1 1    3    8   13 f   66.026   1.8076   43.827   2.3218   43.872   2.9595   43.755   3.7442   66.109   2.2383   65.944   2.8390 0.1654434 3.615234 
1 1 1    3    8   14 o   29.399   2.5935   0.0000   0.0000  ?   ?    8.7324   1.5249  ?   ?    29.399   2.5935      ?      ? 
1 1 1    3    8   15 o   11.301   3.0344   0.3428   1.2277  -5.1460   2.4758   2.1327   1.4138   8.3375   4.1100   14.264   4.4651 -5.926821 6.068725 
1 1 1    3    8   16 f   18.954   3.1620   4.4706   1.1365   2.6268   2.2060   5.1367   1.3260   15.675   5.5768   22.233   2.9819 -6.557715 6.324000 
1 1 1    3    8   17 o   21.084   2.3072   0.0000   0.0000  ?   ?    4.6030   0.9729  ?   ?    21.084   2.3072      ?      ? 
1 1 1    3    8   18 f   8.1021   2.5114   0.0332   0.7841  -0.2042   1.1236   0.2585   1.0948   7.7475   3.4790   8.4568   3.6229 -0.7093029 5.022820 
1 1 1    3    9    0 o   86.850   1.6889   71.518   2.8160   89.963   4.8857   62.343   3.4459   94.782   2.5773   78.917   2.1832 15.86466 3.377765 
1 1 1    3    9    1 o  122.534   2.3412  150.475   5.7375  151.150   8.1510  149.811   8.0775  122.806   3.3186  122.262   3.3034 0.5439987 4.682481 
1 1 1    3    9    2 o  140.146   2.6738  196.910   7.4924  194.236   10.452  199.735   10.746  139.171   3.7551  141.122   3.8073 -1.950668 5.347527 
1 1 1    3    9    3 o  111.293   2.1391  124.127   4.7612  124.529   6.7455  123.729   6.7213  111.472   3.0257  111.113   3.0245 0.3584213 4.278127 
1 1 1    3    9    4 o  133.413   2.5516  178.338   6.7996  184.331   9.9238  173.035   9.3353  135.514   3.6615  131.311   3.5546 4.203674 5.103169 
1 1 1    3    9    5 o  162.641   3.8465  261.153   11.501  279.641   21.215  253.458   13.687  166.426   6.3738  158.855   4.3080 7.571411 7.693092 
1 1 1    3    9    6 o   90.349   1.7766   81.030   3.1893   75.903   4.2277   87.802   4.8585   87.066   2.4279   93.633   2.5945 -6.567352 3.553285 
1 1 1    3    9    7 f  101.595   2.8011  101.429   5.5976   92.585   7.1759  115.174   8.9459   96.074   3.7346  107.115   4.1759 -11.04049 5.602208 
1 1 1    3    9    8 o  125.485   2.4178  157.623   6.0610  162.318   8.8305  153.441   8.3341  127.244   3.4699  123.725   3.3680 3.519310 4.835636 
1 1 1    3    9    9 o  165.223   4.4734  274.399   14.782  274.399   14.782  ?   ?   165.223   4.4734  ?   ?       ?      ? 
1 1 1    3    9   10 o  140.600   2.7064  198.365   7.6007  204.541   11.090  192.894   10.438  142.649   3.8871  138.550   3.7668 4.099121 5.412799 
1 1 1    3    9   11 o  104.419   2.0530  109.337   4.2864  107.344   5.9785  111.446   6.1488  103.441   2.8898  105.396   2.9170 -1.954651 4.106052 
1 1 1    3    9   12 o   29.891   1.7600   9.1560   1.0227   8.0158   1.5877   9.9647   1.3371   28.253   2.8098   31.529   2.1204 -3.276445 3.520074 
1 1 1    3    9   13 o   32.183   2.4926   10.853   1.5063   9.2677   2.5096   11.746   1.8833   30.210   4.1535   34.157   2.7568 -3.946711 4.985155 
1 1 1    3    9   14 o   14.231   3.5966   1.8574   1.2526   1.5760   2.2011   1.9922   1.5234   14.343   5.4856   14.118   4.6531 0.2244902 7.193301 
1 1 1    3    9   15 o   13.143   3.1399   1.5075   1.2662  -4.0165   2.7057   3.0563   1.4327   9.5285   4.6108   16.758   4.2633 -7.229252 6.279768 
1 1 1    3    9   16 o   17.497   2.6826   3.4323   1.0130   1.1256   1.4217   5.8113   1.4438   11.462   4.4015   23.532   3.0679 -12.06919 5.365221 
1 1 1    3    9   17 o   9.2673   2.5155  -0.0194   0.8537  -2.3403   1.2950   1.7644   1.1353   6.1523   3.0294   12.382   4.0166 -6.229916 5.031007 
1 1 1    3    9   18 o   5.0470   2.4478  -1.1774   0.7741  -1.1774   0.7741  ?   ?    5.0470   2.4478  ?   ?       ?      ? 
1 1 1    3   10    0 o   35.230   0.9862   12.375   0.6926   11.939   0.9360   12.903   1.0297   34.546   1.3547   35.913   1.4337 -1.366657 1.972459 
1 1 1    3   10    1 o  145.154   2.7665  210.422   8.0034  200.826   10.789  222.163   11.934  141.502   3.8124  148.806   4.0100 -7.303925 5.533032 
1 1 1    3   10    2 o  195.309   3.7190  382.521   14.487  366.570   19.624  401.626   21.476  190.878   5.1403  199.740   5.3760 -8.861969 7.438044 
1 1 1    3   10    3 o  247.508   4.7333  617.993   23.367  592.787   31.673  648.097   34.614  242.056   6.5426  252.960   6.8419 -10.90350 9.466584 
1 1 1    3   10    4 o  110.251   2.1265  119.119   4.6090  108.177   5.8984  136.275   7.3858  103.906   2.8383  116.595   3.1673 -12.68836 4.253003 
1 1 1    3   10    5 o  110.606   2.1387  122.372   4.7234  118.192   6.4605  127.172   6.9232  108.586   2.9748  112.626   3.0735 -4.040146 4.277400 
1 1 1    3   10    6 o   86.785   2.4538   74.241   4.1968   68.603   5.4121   82.744   6.6468   82.734   3.2708   90.836   3.6587 -8.102287 4.907538 
1 1 1    3   10    7 o  123.973   2.3928  154.015   5.9323  152.676   8.3186  155.400   8.4622  123.426   3.3699  124.520   3.3980 -1.093689 4.785623 
1 1 1    3   10    8 o   59.074   1.3623   34.699   1.6042   31.983   2.1663   37.996   2.3871   56.532   1.9160   61.616   1.9371 -5.084568 2.724580 
1 1 1    3   10    9 o  121.854   2.3647  147.677   5.7271  138.287   7.6025  159.997   8.7082  117.426   3.2372  126.283   3.4479 -8.856979 4.729399 
1 1 1    3   10   10 o  104.014   2.0551  107.633   4.2511  100.600   5.6579  116.753   6.4422  100.153   2.8246  107.876   2.9860 -7.722885 4.110284 
1 1 1    3   10   11 o   51.522   1.4079   26.612   1.4483   26.163   2.1007   27.019   1.9994   51.105   2.0553   51.940   1.9247 -0.8352509 2.815788 
1 1 1    3   10   12 o  102.383   4.1482  105.922   8.4941  105.922   8.4941  ?   ?   102.383   4.1482  ?   ?       ?      ? 
1 1 1    3   10   13 o   57.591   2.1187   33.084   2.3535   35.029   3.9299   31.996   2.9388   58.826   3.3403   56.355   2.6073 2.470638 4.237417 
1 1 1    3   10   14 o   37.930   1.4477   12.715   0.9722   10.951   1.1090   18.573   2.0213   33.000   1.6802   42.860   2.3580 -9.859997 2.895389 
1 1 1    3   10   15 o   7.7330   2.4852  -1.4063   0.8382  -2.3843   1.0420   0.3871   1.4110   5.2908   2.6221   10.175   4.2226 -4.884345 4.970434 
1 1 1    3   10   16 o   6.9961   2.3783  -1.8872   0.9863  -2.5301   1.4865  -1.3817   1.3182   6.7862   3.3144   7.2061   3.4118 -0.4199557 4.756654 
1 1 1    3   10   17 o   18.090   4.6843   4.0475   1.7078   4.0475   1.7078  ?   ?    18.090   4.6843  ?   ?       ?      ? 
1 1 1    3   10   18 o   5.5955   1.9094  -1.1909   0.6335  -0.7617   0.7700  -2.0903   1.1146   5.5465   2.6181   5.6444   2.7800 -0.9785652E-01 3.818727 
1 1 1    3   11    0 f  125.562   2.3987  157.797   6.0157  153.161   8.2563  163.042   8.7831  123.605   3.3398  127.520   3.4438 -3.914818 4.797302 
1 1 1    3   11    1 o  200.853   3.8346  406.138   15.399  400.439   21.444  412.205   22.126  199.411   5.3768  202.296   5.4686 -2.884140 7.669177 
1 1 1    3   11    2 o  104.666   2.0206  108.403   4.1877  100.583   5.4767  119.411   6.4978  100.189   2.7332  109.143   2.9767 -8.954445 4.041218 
1 1 1    3   11    3 o   58.941   1.2721   34.740   1.4987   33.951   2.0764   35.599   2.1655   58.243   1.7826   59.639   1.8155 -1.395836 2.544288 
1 1 1    3   11    4 o   60.868   1.3043   37.077   1.5871   36.961   2.2121   37.201   2.2784   60.770   1.8201   60.965   1.8686 -0.1957779 2.608528 
1 1 1    3   11    5 o   90.090   2.5128   80.730   4.5043   87.788   6.8046   75.225   6.0093   93.560   3.6365   86.619   3.4688 6.941803 5.025618 
1 1 1    3   11    6 o   66.373   1.4276   44.088   1.8950   43.626   2.6586   44.564   2.7017   66.020   2.0135   66.726   2.0245 -0.7059021 2.855294 
1 1 1    3   11    7 o   64.435   1.4325   41.546   1.8456   41.992   2.6451   41.123   2.5763   64.772   2.0419   64.099   2.0096 0.6727142 2.864955 
1 1 1    3   11    8 f  115.049   3.1796  132.715   7.3162  132.715   7.3162  ?   ?   115.049   3.1796  ?   ?       ?      ? 
1 1 1    3   11    9 o   64.114   1.4627   41.158   1.8755   40.422   2.6443   41.903   2.6604   63.537   2.0809   64.692   2.0562 -1.154892 2.925466 
1 1 1    3   11   10 o  120.609   2.9847  135.254   6.1807  168.924   13.148  125.704   7.0026  129.316   5.0837  111.903   3.1289 17.41289 5.969447 
1 1 1    3   11   11 o   75.598   2.3096   57.481   3.4804   56.782   5.1181   58.082   4.7468   75.154   3.4051   76.041   3.1212 -0.8874588 4.619174 
1 1 1    3   11   12 o   30.131   1.8653   8.3140   1.0727   6.3494   1.3057   12.393   1.8814   25.142   2.5966   35.120   2.6785 -9.978590 3.730507 
1 1 1    3   11   13 o   11.857   3.0175   1.0434   0.9515   1.9587   1.4179   0.2937   1.2833   13.950   4.4852   9.7638   4.0378 4.186263 6.034930 
1 1 1    3   11   14 o   51.880   1.3915   27.109   1.4391   27.853   2.1350   26.489   1.9482   52.515   2.0327   51.244   1.9009 1.270908 2.783042 
1 1 1    3   11   15 o   9.2101   2.8964  -0.3820   1.0663  -0.7391   1.6472  -0.1243   1.3990   9.1808   4.1626   9.2394   4.0285 -0.5855083E-01 5.792730 
1 1 1    3   11   16 o   12.777   5.0059   1.4361   1.8588   1.4361   1.8588  ?   ?    12.777   5.0059  ?   ?       ?      ? 
1 1 1    3   11   17 o   9.0050   2.6736   0.3866   0.8177   0.5556   1.1296   0.2006   1.1852   9.2775   3.8058   8.7325   3.7562 0.5449629 5.347226 
1 1 1    3   11   18 o   10.509   2.5993   1.2645   0.6626   1.3629   0.8109   1.0670   1.1493   10.811   3.3810   10.207   3.9490 0.6040564 5.198638 
1 1 1    3   12    0 o   71.037   1.4298   50.063   2.0175   46.870   2.6711   54.304   3.0785   68.426   1.9518   73.648   2.0900 -5.221809 2.859684 
1 1 1    3   12    1 o   80.858   1.6034   65.413   2.5905   64.142   3.5730   66.822   3.7613   80.033   2.2322   81.684   2.3023 -1.651192 3.206789 
1 1 1    3   12    2 o  117.468   2.2596  136.326   5.2491  125.731   6.8344  151.565   8.1966  111.997   3.0512  122.938   3.3336 -10.94068 4.519143 
1 1 1    3   12    3 f  154.710   4.1927  241.361   12.972  239.538   18.183  243.251   18.511  154.121   5.8988  155.298   5.9598 -1.176498 8.385401 
1 1 1    3   12    4 o  169.876   4.0205  285.592   12.566  277.745   14.971  304.304   23.118  166.246   4.5027  173.505   6.6621 -7.259537 8.041038 
1 1 1    3   12    5 o  178.929   3.4125  321.068   12.191  310.672   16.668  333.028   17.877  175.837   4.7396  182.022   4.9107 -6.184860 6.824910 
1 1 1    3   12    6 o  177.298   3.3835  312.984   11.916  293.628   15.778  338.677   18.178  171.002   4.6134  183.594   4.9506 -12.59242 6.766997 
1 1 1    3   12    7 o  156.236   3.0014  244.690   9.3703  238.447   12.926  251.606   13.603  154.145   4.1927  158.327   4.2960 -4.182388 6.002870 
1 1 1    3   12    8 o   79.020   3.3991   62.631   5.3719   62.631   5.3719  ?   ?    79.020   3.3991  ?   ?       ?      ? 
1 1 1    3   12    9 o   62.521   2.0552   39.241   2.5657   38.433   3.7133   39.980   3.5493   61.898   2.9995   63.144   2.8105 -1.245537 4.110453 
1 1 1    3   12   10 o   63.085   1.7637   37.945   2.0432   35.265   2.4094   44.807   3.8556   59.338   2.0302   66.832   2.8846 -7.494015 3.527375 
1 1 1    3   12   11 o   92.710   1.8893   86.241   3.5023   86.720   5.0125   85.784   4.8956   92.959   2.6961   92.462   2.6474 0.4974976 3.778557 
1 1 1    3   12   12 o   55.250   1.4591   30.339   1.6010   32.994   2.4451   28.345   2.1183   57.340   2.1321   53.159   1.9924 4.181305 2.918171 
1 1 1    3   12   13 o   72.762   2.2264   0.0000   0.0000  ?   ?    53.341   3.2399  ?   ?    72.762   2.2264      ?      ? 
1 1 1    3   12   14 o   40.377   1.3606   16.084   1.0816   18.507   1.7244   14.513   1.3887   42.811   2.0139   37.944   1.8299 4.867546 2.721119 
1 1 1    3   12   15 o   11.214   4.0085   0.0000   0.0000  ?   ?    1.1827   1.1409  ?   ?    11.214   4.0085      ?      ? 
1 1 1    3   12   16 o   22.752   2.5268   5.6185   1.0529   3.0773   1.3941   8.9923   1.6063   16.264   4.2420   29.239   2.7468 -12.97539 5.053695 
1 1 1    3   12   17 f   17.248   2.5061   3.3557   0.8628   1.8513   1.1482   5.3069   1.3077   12.466   4.0389   22.030   2.9680 -9.563841 5.012169 
1 1 1    3   13    0 o  193.079   3.6800  375.233   14.206  369.884   19.803  380.905   20.392  191.672   5.1658  194.486   5.2425 -2.814621 7.359963 
1 1 1    3   13    1 o  317.233   7.6204  1010.29   44.097  1092.02   82.435  977.535   52.192  324.374   12.707  310.092   8.4156 14.28217 15.24090 
1 1 1    3   13    2 o   21.670   2.5574   4.8763   1.0489   5.2048   1.3600   4.3941   1.6478   22.788   2.9839   20.552   4.1542 2.236961 5.114819 
1 1 1    3   13    3 o  102.003   1.9865  104.244   4.0524  105.059   5.7640  103.448   5.6983  102.397   2.8146  101.609   2.8040 0.7874527 3.972954 
1 1 1    3   13    4 f   38.130   1.6195   14.607   1.2301   13.275   1.7548   15.893   1.7248   36.413   2.4096   39.846   2.1643 -3.433571 3.238945 
1 1 1    3   13    5 o   63.693   1.9760   40.047   2.4984   35.617   3.3017   45.983   3.8216   59.631   2.7685   67.754   2.8202 -8.122368 3.951948 
1 1 1    3   13    6 o  133.349   3.6331  178.476   9.6756  172.327   13.260  185.479   14.151  130.909   5.0644  135.790   5.2105 -4.881287 7.266208 
1 1 1    3   13    7 f   63.204   2.9963   40.042   3.7876   40.042   3.7876  ?   ?    63.204   2.9963  ?   ?       ?      ? 
1 1 1    3   13    8 o  160.728   3.1069  257.876   9.9328  277.563   15.027  242.601   13.237  166.109   4.5232  155.348   4.2604 10.76181 6.213737 
1 1 1    3   13    9 o   68.306   1.5504   46.737   2.1179   46.080   2.9797   47.409   3.0110   67.821   2.1968   68.792   2.1885 -0.9711380 3.100831 
1 1 1    3   13   10 o   82.074   1.7270   67.525   2.8340   67.802   4.0632   67.262   3.9546   82.236   2.4704   81.912   2.4139 0.3237991 3.454018 
1 1 1    3   13   11 o   25.236   2.1848   6.5338   1.0750   5.7113   1.6531   7.1365   1.4151   23.813   3.4711   26.658   2.6541 -2.845366 4.369554 
1 1 1    3   13   12 o   24.430   2.1936   6.0707   1.0509   5.7746   1.6341   6.2795   1.3724   23.894   3.4195   24.966   2.7484 -1.072714 4.387154 
1 1 1    3   13   13 f   37.588   2.4859   14.964   1.7962   17.845   2.4071   11.344   2.6980   41.954   2.8688   33.222   4.0606 8.731457 4.971731 
1 1 1    3   13   14 o   9.6756   2.8124   0.2108   0.8891   0.9162   1.3586  -0.3177   1.1759   11.147   4.2977   8.2037   3.6289 2.943637 5.624851 
1 1 1    3   13   15 o   12.119   3.0348   1.4727   1.0469  -2.3836   2.4625   2.3234   1.1566   9.7772   4.6452   14.461   3.9066 -4.684175 6.069509 
1 1 1    3   13   16 o   10.543   2.9727   0.6293   1.0005  -0.2826   1.3994   1.5828   1.4309   8.7523   3.9075   12.333   4.4810 -3.580682 5.945433 
1 1 1    3   13   17 o   7.0331   2.2916  -0.4542   0.7188  -0.2752   0.8855  -0.7999   1.2306   6.7809   3.0645   7.2853   3.4080 -0.5044122 4.583143 
1 1 1    3   14    1 o  105.110   2.8822  110.479   6.0381  105.272   8.1414  116.845   9.0016  102.382   3.9760  107.839   4.1736 -5.457405 5.764353 
1 1 1    3   14    2 o  209.040   5.6785  437.290   23.476  404.129   30.579  484.893   36.638  199.666   7.6575  218.414   8.3872 -18.74847 11.35708 
1 1 1    3   14    3 o  130.038   3.0828  164.917   7.2798  158.580   8.5682  181.363   13.804  125.776   3.4061  134.301   5.1393 -8.524490 6.165526 
1 1 1    3   14    4 o   82.037   3.2552   0.0000   0.0000  ?   ?    67.458   5.3409  ?   ?    82.037   3.2552      ?      ? 
1 1 1    3   14    5 o  132.985   2.5609  175.735   6.7629  164.768   8.9453  190.366   10.332  128.199   3.4888  137.771   3.7498 -9.572067 5.121826 
1 1 1    3   14    6 o  147.386   2.8275  217.681   8.3259  211.981   11.460  224.051   12.116  145.353   3.9423  149.419   4.0544 -4.066330 5.655072 
1 1 1    3   14    7 f  119.606   4.7035   0.0000   0.0000  ?   ?   143.890   11.251  ?   ?   119.606   4.7035      ?      ? 
1 1 1    3   14    8 o   72.964   1.5872   53.077   2.3092   50.222   3.1215   56.527   3.4319   70.810   2.2041   75.118   2.2843 -4.308365 3.174333 
1 1 1    3   14    9 o  167.196   3.2171  280.663   10.724  268.395   14.494  295.507   15.943  163.206   4.4403  171.186   4.6565 -7.980408 6.434245 
1 1 1    3   14   10 o  155.845   3.0146  239.762   9.2427  218.202   11.852  273.224   14.765  147.163   4.0268  164.527   4.4872 -17.36394 6.029119 
1 1 1    3   14   11 o   35.626   1.6759   12.841   1.1832   11.784   1.7500   13.731   1.6059   34.254   2.5544   36.998   2.1702 -2.744095 3.351850 
1 1 1    3   14   12 o   67.519   2.1940   46.140   2.9572   45.952   4.0568   46.354   4.3198   67.396   3.0097   67.641   3.1932 -0.2453766 4.387970 
1 1 1    3   14   13 o   7.6253   2.5611  -1.7719   1.0584  -1.7302   1.5264  -1.8105   1.4689   7.7680   3.6748   7.4826   3.5682 0.2854137 5.122127 
1 1 1    3   14   14 o   32.071   1.6152   10.497   1.0314   9.4402   1.4660   11.532   1.4513   30.438   2.4083   33.705   2.1530 -3.266817 3.230308 
1 1 1    3   14   15 o   12.202   3.3293   1.3328   1.0300   0.8522   2.2515   1.4600   1.1584   12.558   5.2794   11.846   4.0576 0.7118845 6.658507 
1 1 1    3   14   16 o   10.689   3.1820   0.8366   0.9737  -0.1203   2.4737   1.0120   1.0593   11.187   5.0816   10.190   3.8310 0.9965925 6.363923 
1 1 1    3   14   17 o   17.230   2.6662   3.5011   0.8931   3.4165   1.2390   3.5926   1.2885   17.029   3.7395   17.431   3.8015 -0.4015694 5.332420 
1 1 1    3   15    0 o  192.109   3.6584  370.887   14.045  362.255   19.393  380.406   20.367  189.775   5.1096  194.443   5.2372 -4.667664 7.316871 
1 1 1    3   15    1 o  124.290   2.3860  154.081   5.9076  146.756   7.9399  163.165   8.8419  121.006   3.2808  127.575   3.4654 -6.568810 4.772029 
1 1 1    3   15    2 o   96.670   1.8956   93.291   3.6559   89.543   4.9640   97.735   5.4044   94.557   2.6249   98.782   2.7355 -4.224739 3.791171 
1 1 1    3   15    3 o   16.638   2.4163   2.8877   0.7764   3.1096   1.0800   2.6505   1.1169   17.334   3.2356   15.942   3.5896 1.392868 4.832583 
1 1 1    3   15    4 o   89.753   1.8109   80.099   3.2343   75.377   4.3189   86.129   4.8804   86.765   2.4889   92.740   2.6312 -5.975189 3.621837 
1 1 1    3   15    5 o  114.313   2.2265  128.892   5.0302  118.518   6.5352  143.972   7.8794  108.768   3.0042  119.859   3.2869 -11.09096 4.452981 
1 1 1    3   15    6 o  138.451   2.6674  189.726   7.3069  175.333   9.5298  210.258   11.382  132.190   3.6046  144.712   3.9327 -12.52168 5.334745 
1 1 1    3   15    7 o  126.868   4.9879   0.0000   0.0000  ?   ?   162.147   12.656  ?   ?   126.868   4.9879      ?      ? 
1 1 1    3   15    8 o  151.052   2.9147  225.078   8.6704  205.349   11.148  255.279   13.793  142.891   3.9010  159.213   4.3317 -16.32208 5.829308 
1 1 1    3   15    9 o  158.760   3.0621  252.752   9.6868  240.566   13.040  267.757   14.470  154.542   4.2189  162.979   4.4392 -8.437225 6.124153 
1 1 1    3   15   10 o   13.870   3.2720   1.7388   1.1146   0.8224   1.5848   2.6356   1.5678   11.762   4.6191   15.978   4.6355 -4.215704 6.543979 
1 1 1    3   15   11 o   21.747   3.6958   4.7383   1.6107   3.0641   2.0872   7.2038   2.5328   17.337   5.4248   26.157   5.0206 -8.819817 7.391541 
1 1 1    3   15   12 o   39.004   1.5781   15.299   1.2249   15.615   1.8342   15.045   1.6456   39.353   2.3304   38.655   2.1285 0.6980934 3.156141 
1 1 1    3   15   13 o   28.646   1.9847   8.1971   1.1239   9.4908   1.7610   7.3079   1.4599   30.500   2.8869   26.793   2.7245 3.707243 3.969475 
1 1 1    3   15   14 o   17.536   2.6894   3.3346   0.9061   3.4181   1.4048   3.2751   1.1858   17.645   4.0621   17.427   3.5255 0.2187328 5.378702 
1 1 1    3   15   15 f   9.9636   2.9548   0.4007   1.0131  -2.6859   2.3323   1.1186   1.1248   9.1049   4.3785   10.822   3.9689 -1.717422 5.909618 
1 1 1    3   15   16 o   14.333   3.1393   2.7074   1.0304   0.9593   2.2079   3.1943   1.1651   12.008   5.1446   16.658   3.5992 -4.649702 6.278629 
1 1 1    3   15   17 o   13.792   2.8618   2.1412   0.8899   1.1165   1.1510   3.6638   1.4030   10.381   3.9680   17.203   4.1250 -6.821109 5.723685 
1 1 1    3   16    0 o   84.104   1.6805   69.916   2.7996   64.714   3.6648   77.207   4.3382   80.399   2.2791   87.809   2.4702 -7.409737 3.361031 
1 1 1    3   16    1 o   94.669   1.8684   89.709   3.5359   88.148   4.9103   91.390   5.0958   93.815   2.6170   95.522   2.6674 -1.707069 3.736789 
1 1 1    3   16    2 o  150.420   2.8800  226.668   8.6535  220.380   11.885  233.763   12.624  148.211   4.0094  152.629   4.1356 -4.417816 5.760101 
1 1 1    3   16    3 o  136.842   2.6276  187.043   7.1685  178.876   9.6849  196.938   10.661  133.561   3.6256  140.123   3.8041 -6.561646 5.255134 
1 1 1    3   16    4 o  309.965   7.2941  989.679   43.207  951.220   71.852  1011.46   54.077  304.203   11.810  315.727   8.5639 -11.52386 14.58813 
1 1 1    3   16    5 o   97.446   1.9471   92.597   3.7203   83.127   4.7286  107.981   6.0270   91.093   2.5955  103.799   2.9032 -12.70542 3.894264 
1 1 1    3   16    6 o  218.265   4.1770  480.925   18.229  487.331   26.140  474.861   25.435  219.664   5.9500  216.866   5.8642 2.797897 8.354091 
1 1 1    3   16    7 o  268.218   6.4813  721.746   31.592  696.208   37.271  786.907   59.536  261.532   7.1256  274.905   10.829 -13.37323 12.96270 
1 1 1    3   16    8 o  113.168   2.2353  128.276   5.0501  124.114   6.8970  133.085   7.4148  111.201   3.1011  115.134   3.2201 -3.932335 4.470571 
1 1 1    3   16    9 o   41.244   2.4563   17.249   1.9593   17.694   2.4916   16.527   3.1718   41.978   2.9677   40.510   3.9148 1.468365 4.912538 
1 1 1    3   16   10 o   50.436   1.5703   25.568   1.5808   24.189   2.2632   26.883   2.2091   49.099   2.3047   51.773   2.1335 -2.673908 3.140583 
1 1 1    3   16   11 o   90.813   1.8836   83.131   3.4210   82.191   4.8281   84.079   4.8481   90.295   2.6735   91.331   2.6541 -1.036354 3.767223 
1 1 1    3   16   12 o   12.920   3.1567   1.4839   1.0146   2.2411   1.5059   0.8546   1.3729   14.707   4.6092   11.133   4.3144 3.574315 6.313384 
1 1 1    3   16   13 o   10.334   3.2434  -0.3702   1.1097   0.2596   2.3781  -0.5455   1.2547   12.524   5.3516   8.1441   3.6658 4.380149 6.486712 
1 1 1    3   16   14 o   31.519   2.6828   11.848   1.3136   8.4910   2.5947   13.006   1.5233   27.349   4.9230   35.690   2.1341 -8.340641 5.365666 
1 1 1    3   16   15 o   15.520   3.4222   2.8688   1.0759   2.1915   2.4409   3.0322   1.1986   14.630   5.7356   16.410   3.7348 -1.779900 6.844361 
1 1 1    3   16   16 o   12.224   3.2348   1.7582   1.0454   1.0122   2.0596   2.0171   1.2133   11.570   4.9632   12.878   4.1498 -1.308647 6.469512 
1 1 1    3   17    0 o   66.709   1.4423   44.542   1.9237   44.817   2.6936   44.257   2.7482   66.919   2.0126   66.498   2.0664 0.4211044 2.884522 
1 1 1    3   17    1 o  192.673   3.6758  373.176   14.162  368.957   19.805  377.590   20.259  191.565   5.1694  193.781   5.2272 -2.216202 7.351574 
1 1 1    3   17    2 o   89.897   1.8076   79.676   3.2129   73.161   4.1791   89.091   5.0240   85.478   2.4445   94.315   2.6634 -8.837013 3.615191 
1 1 1    3   17    3 o  158.937   3.0413  253.476   9.6650  250.128   13.487  257.010   13.858  157.863   4.2716  160.012   4.3302 -2.148956 6.082579 
1 1 1    3   17    4 o   91.470   2.2813   82.296   3.8455   88.005   7.0645   79.893   4.5842   93.636   3.7724   89.305   2.5666 4.330360 4.562671 
1 1 1    3   17    5 f  118.836   2.3185  140.334   5.4718  131.321   7.2397  152.343   8.3566  114.438   3.1631  123.233   3.3906 -8.794609 4.636979 
1 1 1    3   17    6 o   18.298   2.7628   3.4666   1.0056   4.5858   1.4333   2.3817   1.4112   21.375   3.3528   15.221   4.3921 6.153413 5.525548 
1 1 1    3   17    7 o  121.051   2.3798  145.904   5.7223  136.907   7.5779  157.841   8.7287  116.766   3.2449  125.337   3.4821 -8.570457 4.759667 
1 1 1    3   17    8 o   30.779   3.1033   9.0716   1.7749   8.3363   2.1098   10.852   3.2832   28.790   3.6640   32.767   5.0098 -3.977127 6.206693 
1 1 1    3   17    9 o   27.698   2.2075   7.7129   1.2226   7.7399   1.7490   7.6871   1.7097   27.744   3.1521   27.652   3.0914 0.9187317E-01 4.415022 
1 1 1    3   17   10 o   57.838   1.5712   33.463   1.8143   35.962   2.6590   31.287   2.4817   59.851   2.2214   55.825   2.2228 4.025909 3.142489 
1 1 1    3   17   11 o   63.090   1.5701   40.016   1.9769   41.206   2.9085   38.995   2.6952   63.949   2.2741   62.231   2.1655 1.717499 3.140158 
1 1 1    3   17   12 o   20.954   2.4975   4.5511   1.0213   5.1027   1.5189   4.0960   1.3797   22.275   3.4095   19.632   3.6503 2.643337 4.994944 
1 1 1    3   17   13 o   13.038   2.7046   1.5107   0.9655  -0.7832   1.4438   3.3664   1.2986   8.4639   3.8547   17.613   3.7949 -9.148653 5.409222 
1 1 1    3   17   14 o   17.813   3.4638   3.9473   1.2123   2.3465   2.7416   4.3364   1.3516   15.410   6.0678   20.217   3.3428 -4.807095 6.927642 
1 1 1    3   17   15 o   10.637   3.1174   0.8282   1.0821  -1.7047   2.5099   1.4066   1.1993   9.8794   4.6918   11.394   4.1062 -1.514985 6.234848 
1 1 1    3   17   16 o   9.9738   3.0575   0.5444   1.0102  -0.5561   2.2957   0.8087   1.1250   10.241   4.7378   9.7063   3.8662 0.5349426 6.115098 
1 1 1    3   18    0 o   60.546   1.4151   36.405   1.7062   33.702   2.2866   39.801   2.5628   58.030   1.9702   63.061   2.0320 -5.030548 2.830281 
1 1 1    3   18    1 o   99.214   1.9683   98.587   3.9056   98.479   5.5132   98.696   5.5337   99.160   2.7800   99.269   2.7872 -0.1088333 3.936595 
1 1 1    3   18    2 o  117.110   2.2888  136.577   5.3328  129.117   7.1165  146.132   8.0534  113.496   3.1351  120.725   3.3355 -7.228439 4.577594 
1 1 1    3   18    3 o   95.832   1.9256   91.085   3.6628   84.920   4.8342   99.394   5.6123   92.070   2.6253   99.593   2.8176 -7.523880 3.851116 
1 1 1    3   18    4 o  145.102   2.7947  209.610   8.0560  196.500   10.673  226.969   12.281  139.897   3.8146  150.308   4.0854 -10.41113 5.589440 
1 1 1    3   18    5 o   70.746   1.5896   50.121   2.2474   49.864   3.1135   50.400   3.2473   70.559   2.2063   70.932   2.2890 -0.3737793 3.179190 
1 1 1    3   18    6 o  127.185   3.5285  162.288   8.9263  154.256   11.904  172.606   13.492  123.654   4.8135  130.716   5.1607 -7.062416 7.057078 
1 1 1    3   18    7 f  116.750   4.5707  137.423   10.673  137.423   10.673  ?   ?   116.750   4.5707  ?   ?       ?      ? 
1 1 1    3   18    8 o   74.003   1.6805   53.508   2.4454   47.696   3.1286   62.634   3.9206   68.979   2.2678   79.027   2.4806 -10.04837 3.360984 
1 1 1    3   18    9 o   73.052   1.6795   53.506   2.4524   55.334   3.5426   51.824   3.3983   74.248   2.3857   71.857   2.3647 2.391037 3.359015 
1 1 1    3   18   10 o   52.922   2.1289   0.0000   0.0000  ?   ?    28.151   2.2534  ?   ?    52.922   2.1289      ?      ? 
1 1 1    3   18   11 o   31.621   1.8821   10.164   1.1828   9.6570   1.7473   10.594   1.6069   30.865   2.8306   32.377   2.4815 -1.512640 3.764292 
1 1 1    3   18   12 o   55.863   1.5226   31.542   1.7000   31.161   2.3545   31.957   2.4570   55.520   2.1204   56.206   2.1857 -0.6861839 3.045226 
1 1 1    3   18   13 o   25.138   2.0581   6.5767   1.0260   5.7968   1.4802   7.2978   1.4234   23.630   3.1321   26.647   2.6708 -3.017447 4.116169 
1 1 1    3   18   14 o   22.625   3.4384   6.1106   1.2644   5.7865   2.7992   6.1936   1.4172   21.043   6.2227   24.207   2.9271 -3.164888 6.876809 
1 1 1    3   18   15 o   9.9550   3.0373   0.3591   1.1115  -2.8438   2.5857   1.0850   1.2310   9.2668   4.4882   10.643   4.0935 -1.376391 6.074602 
1 1 1    3   18   16 o   11.597   5.0502   0.0000   0.0000  ?   ?    0.9354   2.1930  ?   ?    11.597   5.0502      ?      ? 
1 1 1    3   19    0 o  119.731   2.3337  143.631   5.5846  147.406   8.0764  140.172   7.7307  121.234   3.3309  118.228   3.2694 3.005836 4.667330 
1 1 1    3   19    1 o  149.021   2.8653  222.840   8.5345  218.153   11.820  227.945   12.336  147.392   4.0096  150.650   4.0943 -3.258362 5.730671 
1 1 1    3   19    2 o  134.347   2.6011  181.136   6.9891  181.199   9.8768  181.072   9.8914  134.371   3.6752  134.323   3.6819 0.4789734E-01 5.202271 
1 1 1    3   19    3 o  142.701   2.7601  204.041   7.8632  196.838   10.737  212.371   11.547  140.003   3.8347  145.400   3.9709 -5.397125 5.520242 
1 1 1    3   19    5 o   14.552   3.9391   0.3407   1.7356  -1.5621   2.2168   3.3543   2.7899   10.350   4.7343   18.753   6.2971 -8.403230 7.878225 
1 1 1    3   19    6 o   86.958   1.8326   74.968   3.1592   69.867   4.1497   82.000   4.8723   83.488   2.4852   90.428   2.6940 -6.940590 3.665243 
1 1 1    3   19    7 o  135.510   3.2170  187.604   8.4090  176.567   13.625  194.396   10.687  132.068   5.1582  138.951   3.8457 -6.883301 6.434013 
1 1 1    3   19    8 o   84.898   1.8209   72.280   3.0888   70.446   4.2576   74.319   4.4880   83.766   2.5414   86.030   2.6084 -2.263184 3.641767 
1 1 1    3   19    9 o   73.086   1.6976   53.147   2.4648   49.287   3.2636   58.271   3.7604   70.039   2.3298   76.134   2.4696 -6.094650 3.395149 
1 1 1    3   19   10 o   28.697   2.1158   8.3550   1.2129   7.9900   1.7288   8.7088   1.7021   28.068   3.0797   29.326   2.9021 -1.258305 4.231609 
1 1 1    3   19   11 o   23.111   2.3743   5.4925   1.0964   5.2882   1.5634   5.6901   1.5379   22.671   3.4479   23.551   3.2651 -0.8797855 4.748581 
1 1 1    3   19   12 o   70.022   1.6575   49.628   2.3089   47.320   3.0828   52.576   3.4844   68.222   2.2594   71.821   2.4257 -3.598785 3.314982 
1 1 1    3   19   13 o   11.112   3.0066   0.9138   0.9919  -0.0157   1.4435   1.7454   1.3653   9.3937   4.0939   12.830   4.4043 -3.436576 6.013144 
1 1 1    3   19   14 o   10.725   3.0504   0.6501   1.0264   1.6449   1.5721  -0.0890   1.3551   12.574   4.6790   8.8767   3.9150 3.697273 6.100845 
1 1 1    3   19   15 o   9.8307   4.6769   0.0000   0.0000  ?   ?   -1.4448   2.5037  ?   ?    9.8307   4.6769      ?      ? 
1 1 1    3   20    0 o  164.410   3.1570  271.784   10.380  269.755   14.564  273.879   14.797  163.790   4.4460  165.030   4.4833 -1.239685 6.313962 
1 1 1    3   20    1 o   97.221   1.9677   94.487   3.8198   98.975   5.6006   90.584   5.2230   99.372   2.8180   95.071   2.7469 4.300217 3.935313 
1 1 1    3   20    2 o   13.202   3.0257   1.5525   1.0234   2.6964   1.3626   0.0721   1.5501   16.080   4.1939   10.324   4.3623 5.755486 6.051309 
1 1 1    3   20    3 o   73.624   2.4768   54.288   3.6224   53.193   4.8273   55.699   5.4802   72.793   3.3158   74.455   3.6802 -1.661957 4.953628 
1 1 1    3   20    4 o  124.510   2.4632  154.972   6.1104  147.294   8.2189  164.460   9.1367  121.095   3.3936  127.926   3.5711 -6.831169 4.926376 
1 1 1    3   20    5 o  103.773   2.1068  108.050   4.3722  107.805   6.1398  108.302   6.2276  103.655   2.9617  103.890   2.9972 -0.2347641 4.213634 
1 1 1    3   20    6 o   52.283   1.6270   27.426   1.6994   28.061   2.3659   26.749   2.4426   52.912   2.2357   51.653   2.3644 1.258701 3.254056 
1 1 1    3   20    7 o   44.301   2.0893   19.571   1.7628   20.228   3.0136   19.229   2.1734   44.830   3.3612   43.773   2.4825 1.056911 4.178610 
1 1 1    3   20    8 o   64.972   1.6367   42.007   2.1139   39.155   2.8074   45.741   3.2125   62.456   2.2475   67.489   2.3800 -5.033714 3.273462 
1 1 1    3   20    9 o   60.262   1.6154   36.490   1.9442   35.302   2.6648   37.842   2.8430   59.222   2.2498   61.303   2.3188 -2.080784 3.230893 
1 1 1    3   20   10 o   31.637   1.9633   10.071   1.2308   8.3102   1.6683   12.175   1.8233   28.603   2.9163   34.672   2.6294 -6.068495 3.926624 
1 1 1    3   20   11 o   14.026   3.6588   1.7136   1.2058   1.7069   2.5204   1.7156   1.3732   14.933   5.8335   13.119   4.4178 1.814200 7.317568 
1 1 1    3   20   12 o   31.623   2.9548   10.727   1.6268   10.506   3.1718   10.806   1.8950   30.898   5.1326   32.347   2.9292 -1.449209 5.909638 
1 1 1    3   20   13 o   20.389   5.4779   5.0810   2.2818   5.0810   2.2818  ?   ?    20.389   5.4779  ?   ?       ?      ? 
1 1 1    3   20   14 o   9.7690   3.2241  -0.8084   1.2913  -0.1004   2.6581  -1.0270   1.4773   11.594   5.2667   7.9442   3.7202 3.649598 6.448106 
1 1 1    3   20   15 o   19.933   3.2997   5.6858   1.3516   2.9425   2.4208   6.9284   1.6292   14.887   5.7372   24.979   3.2611 -10.09195 6.599312 
1 1 1    3   21    0 o  183.587   7.0860   0.0000   0.0000  ?   ?   342.860   26.018  ?   ?   183.587   7.0860      ?      ? 
1 1 1    3   21    2 o  103.544   2.9790  106.570   6.1086  117.433   9.4720   98.835   7.9928  107.975   4.3862   99.112   4.0322 8.862785 5.957960 
1 1 1    3   21    3 o  109.058   3.0810  119.695   6.7161  116.288   9.3018  123.405   9.7071  107.443   4.3287  110.672   4.3856 -3.228424 6.162036 
1 1 1    3   21    4 o  106.938   3.0430  114.437   6.4806  107.407   8.6891  123.250   9.7288  103.279   4.2066  110.598   4.3983 -7.319702 6.086082 
1 1 1    3   21    5 o   64.607   2.2573   41.984   2.9112   38.959   4.1125   45.024   4.1217   62.261   3.3026   66.954   3.0781 -4.693089 4.514608 
1 1 1    3   21    6 o  114.483   3.2217  131.975   7.3546  124.983   9.9423  140.424   10.929  111.174   4.4715  117.792   4.6393 -6.617676 6.443400 
1 1 1    3   21    7 o   46.922   3.0396   0.0000   0.0000  ?   ?    22.159   2.8524  ?   ?    46.922   3.0396      ?      ? 
1 1 1    3   21    8 o   45.368   1.8148   20.144   1.5761   18.817   1.9364   22.747   2.7132   43.258   2.2381   47.478   2.8573 -4.219498 3.629536 
1 1 1    3   21    9 o   67.732   2.3519   46.276   3.1860   46.276   3.1860  ?   ?    67.732   2.3519  ?   ?       ?      ? 
1 1 1    3   21   10 o   30.771   2.0399   9.6511   1.2499   8.4841   1.7342   10.913   1.8031   28.810   3.0097   32.732   2.7544 -3.922071 4.079882 
1 1 1    3   21   11 o   54.253   1.5542   29.903   1.6854   29.694   2.3390   30.129   2.4306   54.070   2.1630   54.436   2.2325 -0.3665276 3.108435 
1 1 1    3   21   12 o   10.034   4.9805   0.0000   0.0000  ?   ?   -7.2780   3.8092  ?   ?    10.034   4.9805      ?      ? 
1 1 1    3   21   13 f   28.876   2.0907   8.8405   1.2056   8.5531   1.7324   9.1105   1.6788   28.367   3.0535   29.386   2.8565 -1.018686 4.181322 
1 1 1    3   21   14 o   23.583   2.3260   6.1903   1.0940   6.6593   1.6228   5.7996   1.4812   24.367   3.3300   22.800   3.2483 1.567364 4.651904 
1 1 1    3   21   15 o   7.2309   2.4948  -1.8127   1.1140  -3.8742   2.1639  -1.0694   1.2994   7.4033   3.6856   7.0585   3.3634 0.3448191 4.989583 
1 1 1    3   22    0 o   92.990   1.9586   86.505   3.6375   91.274   5.3167   82.308   4.9874   95.392   2.7868   90.589   2.7528 4.802681 3.917116 
1 1 1    3   22    1 o  181.116   3.4938  329.474   12.606  313.605   16.947  349.132   18.862  176.304   4.8061  185.929   5.0723 -9.625061 6.987638 
1 1 1    3   22    2 o  229.594   4.4268  531.511   20.220  502.307   26.980  568.933   30.542  222.554   6.0614  236.634   6.4534 -14.08020 8.853660 
1 1 1    3   22    3 o  133.647   2.6396  178.416   7.0174  168.236   9.3554  191.511   10.611  129.344   3.6165  137.951   3.8460 -8.606979 5.279253 
1 1 1    3   22    4 o  115.782   2.3252  134.352   5.3723  129.406   7.3092  140.164   7.9230  113.483   3.2204  118.081   3.3549 -4.598419 4.650402 
1 1 1    3   22    5 o   27.228   2.5916   7.4704   1.4112   7.3705   1.9806   7.5734   2.0112   27.044   3.6619   27.413   3.6683 -0.3693962 5.183224 
1 1 1    3   22    6 o   53.683   1.6641   28.778   1.7787   27.435   2.3845   30.464   2.6707   52.284   2.2803   55.082   2.4243 -2.798210 3.328267 
1 1 1    3   22    7 o   24.066   2.9483   5.9525   1.3550   4.0505   1.8243   8.2926   2.0236   19.519   4.7185   28.613   3.5362 -9.093451 5.896556 
1 1 1    3   22    8 o   31.104   2.2611   9.7998   1.3891   7.8480   1.9045   12.018   2.0304   27.767   3.4295   34.441   2.9477 -6.673521 4.522171 
1 1 1    3   22    9 o   65.841   1.6654   43.782   2.1896   41.521   2.9968   46.372   3.2071   64.028   2.3402   67.654   2.3703 -3.625656 3.330872 
1 1 1    3   22   10 o   14.722   3.1487   2.2807   1.0233   2.9349   1.4853   1.6895   1.4119   16.390   4.4267   13.053   4.4791 3.336871 6.297480 
1 1 1    3   22   11 o   28.114   1.9621   8.1174   1.0990   7.1843   1.5049   9.1837   1.6087   26.366   2.8539   29.862   2.6935 -3.496714 3.924250 
1 1 1    3   22   12 o   16.648   3.0917   3.1132   1.1546   1.2904   1.5911   5.1412   1.6782   11.981   4.6442   21.316   4.0822 -9.334521 6.183303 
1 1 1    3   22   13 o   36.761   1.8238   14.300   1.3407   14.273   1.9114   14.327   1.8810   36.707   2.6036   36.814   2.5547 -0.1073494 3.647617 
1 1 1    3   22   14 f   22.655   2.4842   5.7965   1.1175   5.8026   1.6774   5.7916   1.4985   22.502   3.7273   22.807   3.2850 -0.3052845 4.968322 
1 1 1    3   23    0 o   23.538   3.1025   5.6614   1.4074   5.5466   1.8317   5.8269   2.1988   23.475   3.9013   23.600   4.8252 -0.1245365 6.205037 
1 1 1    3   23    1 o   81.142   1.8410   65.734   2.9741   63.041   3.9876   69.110   4.4646   79.286   2.5147   82.999   2.6896 -3.712234 3.682057 
1 1 1    3   23    2 o   81.637   1.8567   66.706   3.0234   64.876   4.1058   68.873   4.4688   80.424   2.5526   82.850   2.6969 -2.425804 3.713369 
1 1 1    3   23    3 f   75.531   2.2007   58.035   3.2119   54.462   5.1800   60.267   4.0939   73.568   3.5206   77.495   2.6414 -3.927208 4.401303 
1 1 1    3   23    4 o   36.374   2.0973   13.161   1.5094   10.696   2.0328   16.191   2.2534   32.607   3.1170   40.141   2.8069 -7.533596 4.194556 
1 1 1    3   23    5 o   86.528   1.8915   73.514   3.2215   66.039   4.1331   85.086   5.1424   81.074   2.5489   91.982   2.7953 -10.90811 3.782996 
1 1 1    3   23    6 o   14.520   3.2335   1.4338   1.2791  -0.8837   1.7601   4.0273   1.8620   9.5834   4.3262   19.456   4.8069 -9.872574 6.466995 
1 1 1    3   23    7 f   36.611   2.1352   12.966   1.5106   9.1020   1.9377   18.954   2.4120   29.936   3.2363   43.286   2.7862 -13.34952 4.270432 
1 1 1    3   23    8 o   36.690   2.0639   13.774   1.5042   14.514   2.0492   12.910   2.2151   37.809   2.7100   35.572   3.1136 2.236744 4.127752 
1 1 1    3   23    9 o   70.198   2.5472   50.988   3.5292   51.831   4.6571   49.851   5.4090   71.068   3.2765   69.328   3.9010 1.739906 5.094459 
1 1 1    3   23   10 o   9.7189   2.9671  -0.2232   1.1056   0.6957   1.5083  -1.2903   1.6254   10.968   4.4337   8.4698   3.9444 2.498192 5.934273 
1 1 1    3   23   11 f   9.4615   2.9549  -0.2729   1.1071  -0.7282   1.5152   0.2486   1.6215   8.6280   3.9346   10.295   4.4097 -1.667006 5.909871 
1 1 1    3   23   12 o   26.041   2.3109   7.3426   1.1986   6.5422   1.6735   8.1857   1.7176   24.491   3.4165   27.591   3.1126 -3.099806 4.621777 
1 1 1    3   23   13 o   12.056   3.2772   1.4556   1.1968   0.2358   1.7273   2.5820   1.6598   9.9556   4.4017   14.157   4.8565 -4.201160 6.554401 
1 1 1    3   23   14 o   10.243   3.0819   0.8180   1.1020   1.0683   1.6430   0.6133   1.4858   10.732   4.5107   9.7539   4.2007 0.9780493 6.163799 
1 1 1    3   24    0 o  117.455   2.3527  135.945   5.4389  124.145   6.9835  154.137   8.6711  111.142   3.1417  123.767   3.5030 -12.62497 4.705422 
1 1 1    3   24    1 o   36.763   2.1064   13.044   1.5097   11.319   1.8937   16.052   2.5006   33.570   2.8205   39.957   3.1292 -6.387241 4.212754 
1 1 1    3   24    2 o  105.438   2.1616  111.022   4.5299  105.241   6.0192  118.573   6.8791  102.317   2.9414  108.559   3.1684 -6.241875 4.323295 
1 1 1    3   24    3 o   46.534   1.8678   21.611   1.7317   20.151   2.3281   23.420   2.5911   44.789   2.5989   48.279   2.6834 -3.489700 3.735692 
1 1 1    3   24    4 o   48.222   1.8141   22.753   1.7172   20.329   2.1880   26.641   2.7710   44.980   2.4322   51.465   2.6921 -6.484982 3.628111 
1 1 1    3   24    5 o   11.481   3.3527  -0.0051   1.3063  -1.1013   1.7418   1.4043   1.9750   9.2618   4.2223   13.701   5.2090 -4.438991 6.705331 
1 1 1    3   24    6 o   16.864   3.5443   3.0150   1.2757   3.1845   1.6638   2.7733   1.9869   17.271   4.6946   16.457   5.3112 0.8140049 7.088590 
1 1 1    3   24    7 o   31.322   3.7405   10.551   2.0219   10.598   2.3753   10.428   3.8525   32.117   3.6978   30.527   6.5033 1.590008 7.481071 
1 1 1    3   24    8 o   76.402   1.7724   57.251   2.6479   50.333   3.3429   68.901   4.3380   70.475   2.3717   82.328   2.6346 -11.85371 3.544860 
1 1 1    3   24    9 o   21.005   3.1343   4.8591   1.2753   4.8099   1.7770   4.9113   1.8313   20.910   4.3891   21.099   4.4757 -0.1892681 6.268668 
1 1 1    3   24   10 o   27.139   2.2333   7.7474   1.2047   6.6813   1.6722   8.8980   1.7371   25.124   3.3279   29.154   2.9792 -4.030184 4.466610 
1 1 1    3   24   11 o   11.856   3.2595   1.2578   1.1160   1.5141   1.5406   0.9747   1.6188   12.332   4.6233   11.379   4.5959 0.9535208 6.519009 
1 1 1    3   24   12 o   14.589   3.3914   2.5984   1.1672   3.2310   1.6530   1.9692   1.6485   16.080   4.7876   13.098   4.8047 2.982581 6.782828 
1 1 1    3   24   13 o   19.166   3.1909   4.6346   1.2071   3.9924   1.7919   5.1682   1.6334   17.533   4.9142   20.799   4.0717 -3.266479 6.381870 
1 1 1    3   25    0 o   30.790   2.4041   9.3017   1.4598   8.0304   1.8840   11.211   2.3091   28.232   3.3367   33.348   3.4621 -5.116320 4.808264 
1 1 1    3   25    1 o   72.576   1.7669   51.961   2.5277   47.701   3.2596   58.389   4.0035   68.928   2.3645   76.224   2.6261 -7.296654 3.533720 
1 1 1    3   25    2 o   48.290   1.8593   23.296   1.7743   22.504   2.3186   24.415   2.7562   47.324   2.4497   49.256   2.7978 -1.932068 3.718701 
1 1 1    3   25    3 o   16.210   3.3103   1.9215   1.4310  -1.0517   1.9589   5.3231   2.0953   10.024   4.5426   22.395   4.8163 -12.37026 6.620549 
1 1 1    3   25    4 o   28.766   2.6524   8.4246   1.4120   5.3198   1.8772   12.470   2.1427   22.434   4.3387   35.098   3.0525 -12.66444 5.304845 
1 1 1    3   25    5 o   43.332   2.8575   18.594   2.1982   17.858   2.5523   20.708   4.3260   41.960   3.0413   44.704   4.8385 -2.744343 5.714955 
1 1 1    3   25    6 o   38.319   1.6699   14.587   1.2676   12.859   1.6609   16.998   1.9618   35.656   2.3291   40.982   2.3936 -5.325909 3.339710 
1 1 1    3   25    7 o   18.948   3.1876   3.6452   1.2071   2.2924   1.5491   5.7363   1.9260   14.788   4.6814   23.108   4.3276 -8.320072 6.375238 
1 1 1    3   25    8 f   13.434   3.4171   1.7054   1.2212   2.4034   1.5567   0.5886   1.9690   14.930   4.6877   11.938   4.9731 2.992347 6.834190 
1 1 1    3   25    9 o   13.689   3.4653   1.8064   1.1896   1.3374   1.5307   2.5215   1.8903   12.196   4.6008   15.181   5.1833 -2.984376 6.930642 
1 1 1    3   25   10 o   24.217   2.4396   6.3080   1.1805   6.0880   1.6811   6.5220   1.6581   23.757   3.5382   24.677   3.3596 -0.9208832 4.879129 
1 1 1    3   25   11 o   22.165   3.0223   5.6685   1.3003   3.6100   1.7218   8.4013   1.9838   16.934   4.8401   27.396   3.6207 -10.46191 6.044516 
1 1 1    3   25   12 o   12.266   3.3217   1.6075   1.1810   2.5282   1.7113   0.7704   1.6318   13.991   4.9185   10.541   4.4660 3.449508 6.643493 
1 1 1    3   26    0 o   62.984   1.7883   38.775   2.1933   35.220   2.7528   44.956   3.6294   59.178   2.3259   66.791   2.7170 -7.612827 3.576537 
1 1 1    3   26    1 o   37.901   2.1502   14.056   1.6005   12.147   2.0408   17.106   2.5794   34.678   2.9426   41.125   3.1360 -6.446995 4.300406 
1 1 1    3   26    2 o   49.343   1.7970   24.234   1.7540   22.510   2.2869   26.697   2.7333   47.259   2.4195   51.426   2.6575 -4.166889 3.593933 
1 1 1    3   26    3 o   34.561   3.8941   12.029   2.2291   11.468   2.5359   13.937   4.6756   33.504   3.7845   35.619   6.8068 -2.115303 7.788116 
1 1 1    3   26    4 o   23.270   2.9386   5.6165   1.3352   5.0131   1.8091   6.3383   1.9786   21.697   4.3223   24.844   3.9822 -3.146374 5.877118 
1 1 1    3   26    5 o   13.171   3.4511   1.4920   1.2270   1.9532   1.5887   0.8103   1.9315   13.998   4.7519   12.344   5.0060 1.653955 6.902213 
1 1 1    3   26    6 o   11.797   3.3828   0.5395   1.2589  -0.1436   1.6658   1.4493   1.9225   10.140   4.4083   13.455   5.1324 -3.315273 6.765658 
1 1 1    3   26    7 o   46.939   1.7551   21.637   1.6126   18.467   2.0408   26.906   2.6313   42.567   2.3972   51.311   2.5641 -8.744133 3.510133 
1 1 1    3   26    8 o   12.342   3.3767   1.2653   1.1881   1.5446   1.5367   0.8505   1.8731   12.698   4.6409   11.986   4.9061 0.7120008 6.753304 
1 1 1    3   26    9 o   20.194   3.1688   4.7210   1.2395   5.0174   1.6456   4.3323   1.8845   21.182   4.0298   19.206   4.8914 1.975313 6.337632 
1 1 1    3   26   10 f   11.423   3.2832   0.8815   1.1932   0.1175   1.5774   1.9032   1.8242   9.6897   4.2507   13.156   5.0049 -3.465910 6.566389 
1 1 1    3   26   11 o   10.327   3.3440  -0.7085   1.5067   1.2176   2.4836  -1.8304   1.8954   12.401   5.3868   8.2540   3.9639 4.146450 6.688050 
1 1 1    3   26   12 o   10.099   3.1030   0.2200   1.1987  -0.7076   1.6266   1.3224   1.7733   8.5522   3.9685   11.646   4.7713 -3.093313 6.205954 
1 1 1    3   27    0 o   59.071   2.1260   35.136   2.5117   35.136   2.5117  ?   ?    59.071   2.1260  ?   ?       ?      ? 
1 1 1    3   27    1 o   23.768   4.6405   5.9396   2.0349   5.7277   2.3258   6.6313   4.2022   23.023   5.1770   24.513   7.7029 -1.490131 9.280908 
1 1 1    3   27    2 o   58.906   1.9975   33.179   2.1474   30.560   2.5179   40.165   4.1125   55.027   2.2879   62.785   3.2751 -7.757137 3.995059 
1 1 1    3   27    3 o   55.460   2.2722   31.112   2.5203   31.112   2.5203  ?   ?    55.460   2.2722  ?   ?       ?      ? 
1 1 1    3   27    4 o   36.769   2.5002   13.726   1.8386   13.726   1.8386  ?   ?    36.769   2.5002  ?   ?       ?      ? 
1 1 1    3   27    5 f   58.680   2.1867   34.872   2.5663   34.872   2.5663  ?   ?    58.680   2.1867  ?   ?       ?      ? 
1 1 1    3   27    6 o   28.815   2.2375   8.5949   1.2666   8.6226   1.6472   8.5548   1.9810   28.964   2.8436   28.666   3.4553 0.2981663 4.474926 
1 1 1    3   27    7 o   12.058   3.6755   0.3860   1.5571  -0.1886   2.7166   0.6671   1.9001   12.384   5.4919   11.732   4.8862 0.6518612 7.350957 
1 1 1    3   27    8 o   15.465   4.1628   2.5009   1.7952   1.9851   2.5730   2.9901   2.5058   14.673   5.8463   16.258   5.9278 -1.585210 8.325695 
1 1 1    3   27    9 o   21.357   3.7699   5.8999   1.8195   2.7339   2.6989   8.5375   2.4635   15.450   6.0364   27.264   4.5178 -11.81359 7.539814 
1 1 1    3   27   10 o   10.561   3.4812  -0.8338   1.7795  -1.2681   2.8936  -0.5697   2.2568   10.851   5.1081   10.271   4.7310 0.5791054 6.962351 
1 1 1    3   27   11 o   8.0551   3.9932  -4.2393   2.4214  -4.2393   2.4214  ?   ?    8.0551   3.9932  ?   ?       ?      ? 
1 1 1    3   28    0 o   17.444   3.7518   3.3180   1.3998   3.5221   1.7327   2.9346   2.3750   17.964   4.7496   16.924   5.8091 1.039534 7.503597 
1 1 1    3   28    1 o   70.547   1.7541   49.161   2.4083   45.029   3.0228   56.342   3.9850   66.684   2.2665   74.409   2.6778 -7.724449 3.508188 
1 1 1    3   28    2 o   29.199   2.7642   7.9580   1.4930   6.6899   1.7530   11.307   2.8487   25.505   3.4366   32.892   4.3304 -7.387138 5.528306 
1 1 1    3   28    3 o   16.925   3.3667   3.2890   1.3571   4.8291   1.6927   0.5179   2.2706   21.197   4.1406   12.654   5.3099 8.543076 6.733418 
1 1 1    3   28    4 o   32.694   2.2800   10.537   1.4515   8.8933   1.8166   13.440   2.4139   29.373   3.0923   36.015   3.3512 -6.641926 4.559915 
1 1 1    3   28    5 o   39.111   1.8830   15.524   1.4382   14.937   1.8306   16.469   2.3249   38.252   2.3928   39.971   2.9082 -1.719131 3.766037 
1 1 1    3   28    6 o   25.241   2.8137   6.6315   1.3584   5.2379   1.7250   8.9063   2.2040   21.689   4.1255   28.794   3.8273 -7.104784 5.627464 
1 1 1    3   28    7 o   26.132   2.6314   7.3942   1.3347   7.4993   1.7072   7.2289   2.1405   26.618   3.2068   25.647   4.1730 0.9707012 5.262831 
1 1 1    3   28    8 o   18.661   3.4936   4.1372   1.3056   3.6732   1.6842   4.8359   2.0668   17.503   4.7079   19.820   5.1631 -2.316710 6.987246 
1 1 1    3   28    9 o   9.8871   3.1816  -0.4486   1.3695  -0.8994   1.8058   0.1615   2.1009   8.9720   4.1702   10.802   4.8062 -1.830155 6.363234 
1 1 1    3   28   10 o   11.896   3.9076  -0.0220   2.1317   0.7117   2.4471  -2.3316   4.3415   11.788   5.2219   12.005   5.8146 -0.2175093 7.815240 
1 1 1    3   29    0 o   45.740   1.8367   20.715   1.6193   19.196   2.0054   23.560   2.7449   43.490   2.3056   47.991   2.8598 -4.500782 3.673486 
1 1 1    3   29    1 o   21.228   3.4757   4.8817   1.3868   4.6037   1.7003   5.4339   2.3967   20.545   4.2792   21.911   5.4783 -1.366493 6.951448 
1 1 1    3   29    2 o   20.566   3.9471   4.6773   1.7637   7.0645   2.5925   2.6206   2.4064   25.019   5.3384   16.114   5.8154 8.905054 7.894145 
1 1 1    3   29    3 o   33.003   2.3362   11.092   1.4853   10.503   1.8459   12.173   2.5017   31.932   2.8904   34.073   3.6710 -2.141808 4.672342 
1 1 1    3   29    4 o   28.028   2.4733   8.0014   1.3527   7.1252   1.7021   9.5032   2.2285   26.105   3.2602   29.952   3.7202 -3.846577 4.946584 
1 1 1    3   29    5 o   10.037   3.2217  -0.8636   1.3346  -1.4542   1.6467   0.2672   2.2785   8.2386   3.8712   11.836   5.1509 -3.597420 6.443399 
1 1 1    3   29    6 o   10.064   3.2122  -0.5763   1.3332  -1.1032   1.6948   0.2788   2.1592   8.6761   4.0355   11.451   4.9987 -2.775319 6.424373 
1 1 1    3   29    7 o   18.604   3.6598   4.3185   1.3871   4.1702   1.7729   4.5528   2.2274   18.464   4.7688   18.743   5.5529 -0.2792568 7.319533 
1 1 1    3   29    8 o   13.657   4.2065   1.5672   2.1357   2.2747   2.5083  -0.2974   4.0722   14.133   5.7158   13.181   6.1732 0.9526501 8.413005 
1 1 1    3   29    9 o   19.869   3.7876   5.3016   1.5241   4.8861   1.9969   5.8814   2.3590   19.168   5.1130   20.570   5.5893 -1.401714 7.575194 
1 1 1    3   30    0 o   46.193   1.8384   21.906   1.6472   21.975   2.0931   21.795   2.6698   46.431   2.2539   45.954   2.9048 0.4773331 3.676718 
1 1 1    3   30    1 o   47.497   1.7865   22.441   1.6519   20.281   2.0718   26.211   2.7369   44.547   2.3253   50.447   2.7127 -5.899380 3.572918 
1 1 1    3   30    2 o   40.634   2.4373   17.755   1.9392   14.389   2.8196   20.777   2.6714   36.643   3.8474   44.625   2.9932 -7.981781 4.874594 
1 1 1    3   30    3 o   18.486   3.6685   3.8040   1.3582   3.1579   1.6684   5.0732   2.3385   16.504   4.7799   20.468   5.5664 -3.964182 7.337062 
1 1 1    3   30    4 o   16.039   3.7695   2.9514   1.3828   2.8186   1.7498   3.1722   2.2567   15.616   4.9787   16.462   5.6614 -0.8457947 7.539097 
1 1 1    3   30    5 o   14.797   3.7248   2.5219   1.3667   2.7972   1.6497   1.9196   2.4401   15.414   4.8229   14.181   5.6777 1.232679 7.449612 
1 1 1    3   30    6 o   13.236   4.1176   1.0299   1.8685   0.5112   2.1717   2.5086   3.6669   11.357   4.9848   15.115   6.5553 -3.757701 8.235263 
1 1 1    3   30    7 o   16.167   3.9005   3.5555   1.5367   4.0218   2.0368   2.9393   2.3414   17.332   5.3461   15.002   5.6809 2.330509 7.800923 
1 1 1    3   30    8 o   12.781   3.7021   1.6669   1.5027   1.0967   1.9973   2.4107   2.2811   11.650   4.9385   13.912   5.5168 -2.262835 7.404274 
1 1 1    3   30    9 f   12.079   3.3692   0.9861   1.4425   3.8305   2.0574  -1.7643   2.0231   15.834   5.4075   8.3231   4.0205 7.511348 6.738378 
1 1 1    3   31    0 o   13.459   3.6930   1.6865   1.4083   2.0712   1.7043   0.8583   2.5007   13.908   4.9064   13.009   5.5209 0.8991318 7.386034 
1 1 1    3   31    1 o   10.870   3.3826   0.0490   1.3486   0.1283   1.6304  -0.1229   2.4001   10.124   4.3807   11.616   5.1553 -1.491184 6.765215 
1 1 1    3   31    2 o   11.783   3.5662   0.4991   1.4528   0.0655   1.8361   1.2249   2.3757   10.463   4.5880   13.104   5.4610 -2.641261 7.132477 
1 1 1    3   31    3 o   19.752   3.6425   5.0297   1.4949   5.9803   1.8707   3.3504   2.4865   22.889   4.2457   16.615   5.9198 6.273701 7.284959 
1 1 1    3   31    4 o   13.506   4.3462   0.3248   2.2148  -0.3809   2.5439   2.5356   4.5024   11.163   5.0927   15.850   7.0444 -4.686624 8.692490 
1 1 1    3   31    5 o   11.392   3.5472   0.3129   1.5257  -0.1926   1.9353   1.1429   2.4800   10.102   4.5496   12.683   5.4437 -2.581055 7.094496 
1 1 1    3   31    6 o   28.531   3.0168   9.7492   1.6891   9.6991   2.2005   9.8209   2.6355   28.931   3.8031   28.132   4.6841 0.7984982 6.033572 
1 1 1    3   31    7 f   8.9781   3.0312  -2.0794   1.5606  -3.5758   2.2196  -0.6164   2.1947   7.9363   3.9086   10.020   4.6342 -2.083540 6.062418 
1 1 1    3   32    0 o   10.021   3.2683  -0.9546   1.5317   0.0386   1.8479  -3.1353   2.7381   10.390   4.5784   9.6529   4.6653 0.7366323 6.536609 
1 1 1    3   32    1 o   9.1280   4.4073  -2.6340   2.4223  -2.6340   2.4223  ?   ?    9.1280   4.4073  ?   ?       ?      ? 
1 1 1    3   32    2 o   24.429   4.4697   8.9989   2.2208   9.6731   2.5981   7.1697   4.2796   28.494   4.5589   20.363   7.6895 8.130924 8.939374 
1 1 1    3   32    3 o   35.204   2.5901   13.606   1.7519   12.943   2.1772   14.823   2.9508   34.492   3.1561   35.917   4.1078 -1.425537 5.180253 
1 1 1    3   32    4 o   10.804   3.4695  -0.1317   1.5929  -0.6552   2.0348   0.6968   2.5600   9.6484   4.4623   11.959   5.3139 -2.310365 6.938993 
1 1 1    3   32    5 o   14.192   3.8760   2.6232   1.5574   2.5325   2.0997   2.7341   2.3219   14.006   5.3576   14.377   5.6027 -0.3714771 7.752026 
1 1 1    3   32    6 o   8.6017   2.9462  -2.8052   1.5843  -4.4082   2.1981  -1.0724   2.2854   7.4478   3.7087   9.7555   4.5789 -2.307681 5.892476 
1 1 1    3   33    0 o   13.820   3.7181   2.2118   1.5711   3.4469   1.9784   0.1023   2.5854   16.144   5.3027   11.496   5.2135 4.648523 7.436291 
1 1 1    3   33    1 o   13.340   4.0187   1.7874   1.7216   1.8157   1.9719   1.6967   3.5307   12.799   5.1122   13.882   6.2019 -1.082410 8.037351 
1 1 1    3   33    2 o   10.675   3.4676  -0.2974   1.6264  -0.8922   2.0519   0.7076   2.6673   9.3787   4.3907   11.972   5.3685 -2.593056 6.935294 
1 1 1    3   33    3 o   29.622   3.0168   10.417   1.7605   9.9040   2.2850   11.165   2.7619   29.113   3.9242   30.131   4.5831 -1.017761 6.033592 
1 1 1    3   33    4 o   14.165   3.9671   2.4975   1.7000   3.0543   2.2338   1.7311   2.6205   15.095   5.5853   13.234   5.6352 1.861176 7.934169 
1 1 1    3   33    5 o   8.9638   3.0804  -2.1366   1.7228  -2.4944   2.2952  -1.6749   2.6074   8.4259   4.1160   9.5016   4.5840 -1.075686 6.160754 
1 1 1    3   34    0 o   13.975   3.8722   2.4055   1.5586   2.4998   1.9756   2.2502   2.5363   14.072   5.2435   13.877   5.6993 0.1952829 7.744410 
1 1 1    3   34    1 o   16.137   4.2462   2.9796   1.7790   1.4713   2.1450   6.3033   3.1841   12.418   5.1830   19.857   6.7273 -7.439416 8.492302 
1 1 1    3   34    2 o   14.410   3.9425   2.8744   1.6744   3.5502   2.1613   1.8600   2.6482   15.725   5.5276   13.095   5.6230 2.630445 7.884944 
1 1 1    4    0    0 o  161.615   4.3731  263.194   14.090  262.963   19.906  263.427   19.947  161.544   6.1810  161.686   6.1880 0.000000 0.000000 
1 1 1    4    0    2 o  200.651   5.4206  404.730   21.718  404.730   21.718  ?   ?   200.651   5.4206  ?   ?  0.000000 0.000000 
1 1 1    4    0    8 o   69.274   2.0197   48.130   2.7930   48.130   2.7930  ?   ?    69.274   2.0197  ?   ?  0.000000 0.000000 
1 1 1    4    0    9 o  242.324   6.5458  591.605   31.673  591.605   31.673  ?   ?   242.324   6.5458  ?   ?  0.000000 0.000000 
1 1 1    4    0   10 o  214.084   5.7858  461.611   24.733  461.611   24.733  ?   ?   214.084   5.7858  ?   ?  0.000000 0.000000 
1 1 1    4    0   15 o   13.227   4.2733   2.2494   0.9953   2.2494   0.9953  ?   ?    13.227   4.2733  ?   ?  0.000000 0.000000 
1 1 1    4    0   16 o   35.158   2.5566   12.746   1.7787   12.746   1.7787  ?   ?    35.158   2.5566  ?   ?  0.000000 0.000000 
1 1 1    4    0   17 o   10.450   5.1648   1.7746   1.2845   1.7746   1.2845  ?   ?    10.450   5.1648  ?   ?  0.000000 0.000000 
1 1 1    4    0   18 o   12.703   4.6846   2.3220   1.0982   2.3220   1.0982  ?   ?    12.703   4.6846  ?   ?  0.000000 0.000000 
1 1 1    4    1    0 o  137.928   3.0110  193.505   7.3477  185.076   14.055  196.675   8.6194  135.730   5.1775  140.126   3.0756 -4.397003 6.022096 
1 1 1    4    1    1 o   92.432   2.0686   84.921   3.3018   86.860   6.6684   84.292   3.8004   93.089   3.5817   91.774   2.0705 1.314743 4.137138 
1 1 1    4    1    2 o  141.592   3.1067  202.634   7.6962  198.537   15.070  204.079   8.9517  140.476   5.3638  142.708   3.1364 -2.231598 6.213464 
1 1 1    4    1    3 o  210.362   4.9769  436.112   19.106  473.753   35.802  421.124   22.592  216.148   8.2819  204.576   5.5216 11.57146 9.953775 
1 1 1    4    1    4 o  124.756   2.3899  155.170   5.9376  165.011   8.9068  147.298   7.9659  128.288   3.4714  121.224   3.2856 7.064316 4.779751 
1 1 1    4    1    6 o  168.143   4.5474  284.204   15.292  284.204   15.292  ?   ?   168.143   4.5474  ?   ?       ?      ? 
1 1 1    4    1    7 o   46.041   1.6699   21.210   1.5377   21.210   1.5377  ?   ?    46.041   1.6699  ?   ?       ?      ? 
1 1 1    4    1    9 o   55.597   1.3028   30.889   1.4474   32.087   2.1014   29.808   1.9964   56.621   1.8557   54.574   1.8291 2.047703 2.605621 
1 1 1    4    1   10 o   76.593   2.2512   58.754   3.4486   58.754   3.4486  ?   ?    76.593   2.2512  ?   ?       ?      ? 
1 1 1    4    1   11 o   37.750   1.8104   0.0000   0.0000  ?   ?    14.269   1.3669  ?   ?    37.750   1.8104      ?      ? 
1 1 1    4    1   13 o   68.565   2.0900   0.0000   0.0000  ?   ?    47.171   2.8660  ?   ?    68.565   2.0900      ?      ? 
1 1 1    4    1   14 o   34.325   1.2547   11.838   0.8609   11.872   1.2392   11.807   1.1968   34.370   1.8028   34.280   1.7456 0.8990479E-01 2.509451 
1 1 1    4    1   15 o   10.754   2.5334   0.8535   0.7360   2.0245   1.0590  -0.2402   1.0235   13.763   3.7472   7.7442   3.4105 6.019275 5.066834 
1 1 1    4    1   16 o   43.765   1.7350   19.368   1.5049   17.078   1.9748   22.540   2.3239   40.749   2.4232   46.781   2.4838 -6.031704 3.470057 
1 1 1    4    1   17 o   9.0167   2.7066   0.2659   0.8534   0.5257   1.2112   0.0096   1.2028   9.5057   3.9263   8.5277   3.7266 0.9779148 5.413285 
1 1 1    4    1   18 o   12.663   2.7569   1.8478   0.7801   2.5260   1.1787   1.3191   1.0406   14.446   3.9622   10.880   3.8344 3.565697 5.513753 
1 1 1    4    2    1 o  162.663   3.0933  265.473   10.061  262.183   14.054  268.932   14.410  161.633   4.3476  163.693   4.4015 -2.059967 6.186607 
1 1 1    4    2    3 o  140.087   2.6748  196.796   7.4936  195.620   10.525  198.006   10.672  139.664   3.7679  140.510   3.7975 -0.8460999 5.349594 
1 1 1    4    2    4 o  132.665   2.5342  175.598   6.6973  166.965   8.9995  186.313   10.026  129.039   3.4871  136.290   3.6782 -7.251038 5.068478 
1 1 1    4    2    5 f  103.183   4.0021   0.0000   0.0000  ?   ?   106.943   8.2590  ?   ?   103.183   4.0021      ?      ? 
1 1 1    4    2    6 o  113.385   3.0996  128.885   7.0289  128.885   7.0289  ?   ?   113.385   3.0996  ?   ?       ?      ? 
1 1 1    4    2    7 o  167.030   3.1877  280.146   10.648  282.658   15.182  277.715   14.938  167.764   4.5248  166.296   4.4914 1.468155 6.375443 
1 1 1    4    2    8 o  174.866   3.3380  306.932   11.667  301.046   16.171  313.322   16.850  173.127   4.6702  176.605   4.7704 -3.478073 6.675927 
1 1 1    4    2    9 f   73.615   1.5166   54.214   2.2318   55.560   3.2183   52.966   3.0978   74.494   2.1601   72.735   2.1295 1.758965 3.033275 
1 1 1    4    2   12 o   63.800   1.4223   40.650   1.8117   38.438   2.4765   43.198   2.6574   61.939   1.9991   65.661   2.0236 -3.721573 2.844520 
1 1 1    4    2   14 o   40.637   1.2317   16.523   0.9990   15.311   1.3644   17.924   1.4667   39.037   1.7476   42.237   1.7362 -3.200523 2.463467 
1 1 1    4    2   15 o   34.734   1.3285   12.149   0.9176   14.005   1.3301   10.464   1.2676   37.275   1.7842   32.193   1.9687 5.081684 2.656956 
1 1 1    4    2   16 o   45.276   1.7390   21.119   1.5732   21.169   2.2750   21.073   2.1778   45.299   2.5111   45.253   2.4063 0.4605484E-01 3.477900 
1 1 1    4    2   17 o   8.7112   2.6276   0.0314   0.8398  -0.6758   1.1573   0.8179   1.2204   7.3190   3.3775   10.103   4.0261 -2.784260 5.255200 
1 1 1    4    2   18 o   10.594   2.7668   1.1554   0.7896   1.5537   1.1202   0.7622   1.1131   11.606   3.9889   9.5813   3.8353 2.024656 5.533599 
1 1 1    4    3    0 o   74.976   1.4792   53.386   2.1337   66.892   3.6797   46.543   2.6190   81.751   2.2505   68.200   1.9201 13.55045 2.958303 
1 1 1    4    3    1 o  241.699   6.5209   0.0000   0.0000  ?   ?   589.086   31.522  ?   ?   241.699   6.5209      ?      ? 
1 1 1    4    3    2 o  246.455   4.7046  611.566   23.141  637.734   34.080  589.179   31.522  251.288   6.7811  241.621   6.5230 9.666687 9.409197 
1 1 1    4    3    4 o   63.960   1.3251   40.784   1.6902   38.955   2.2885   42.980   2.5071   62.389   1.8340   65.531   1.9129 -3.141811 2.650103 
1 1 1    4    3    5 o  204.440   3.9001  421.136   15.938  412.981   22.110  429.957   22.996  202.397   5.4621  206.482   5.5686 -4.085129 7.800183 
1 1 1    4    3    7 o   97.539   2.1785   97.157   3.8053   99.557   4.5061   91.192   7.1048   99.724   2.2593   95.354   3.7255 4.370369 4.357017 
1 1 1    4    3    8 o   94.824   2.1401   91.891   3.6294   94.242   4.2954   86.024   6.7860   97.029   2.2135   92.620   3.6634 4.409142 4.280167 
1 1 1    4    3    9 o   80.529   1.9265   61.762   3.0167   86.900   4.8815   46.230   3.8371   93.136   2.6206   67.922   2.8246 25.21455 3.853080 
1 1 1    4    3   10 o  107.536   2.0965  115.955   4.5088  116.398   6.4167  115.524   6.3368  107.738   2.9779  107.335   2.9519 0.4028397 4.193027 
1 1 1    4    3   11 o   20.212   2.7194   0.0000   0.0000  ?   ?    4.0968   1.0993  ?   ?    20.212   2.7194      ?      ? 
1 1 1    4    3   13 o   52.039   1.3346   26.984   1.3809   28.745   2.0915   25.623   1.8387   53.530   1.9536   50.549   1.8188 2.980309 2.669131 
1 1 1    4    3   14 o   30.603   1.4127   9.4353   0.8633   8.8239   1.2209   10.047   1.2209   29.605   2.0620   31.602   1.9317 -1.997787 2.825464 
1 1 1    4    3   15 o   17.298   2.6363   3.1796   0.8573   3.2277   1.0514   3.0842   1.4810   17.763   2.9595   16.833   4.3637 0.9298611 5.272644 
1 1 1    4    3   16 o   26.634   2.0326   7.3851   1.0794   7.5937   1.5980   7.2100   1.4640   26.944   2.9653   26.324   2.7806 0.6196079 4.065105 
1 1 1    4    3   17 o   14.045   2.7326   2.3497   0.8735   3.4657   1.1889   1.0406   1.2876   17.427   3.5342   10.662   4.1686 6.764515 5.465186 
1 1 1    4    3   18 o   16.083   2.3429   2.8733   0.7414   2.1648   0.9877   3.7876   1.1220   13.573   3.5849   18.593   3.0174 -5.020130 4.685731 
1 1 1    4    4    1 o  134.001   2.5557  179.952   6.8464  176.873   9.5153  183.256   9.8583  132.816   3.5821  135.185   3.6462 -2.369064 5.111402 
1 1 1    4    4    2 o   54.682   1.1809   29.896   1.2908   30.588   1.8644   29.258   1.7888   55.290   1.6860   54.075   1.6540 1.214748 2.361846 
1 1 1    4    4    3 o  160.486   3.0580  258.261   9.8079  264.870   14.212  252.251   13.552  162.437   4.3746  158.535   4.2743 3.902725 6.116068 
1 1 1    4    4    4 o  115.619   2.2207  133.464   5.1194  127.471   6.9203  140.707   7.6083  112.771   3.0683  118.468   3.2111 -5.697289 4.441376 
1 1 1    4    4    5 o   87.304   2.1542   71.130   3.2848   66.161   3.7534   87.386   6.7891   81.284   2.3088   93.323   3.6374 -12.03888 4.308306 
1 1 1    4    4    6 o  232.474   5.5340  535.439   23.418  582.986   44.064  516.724   27.645  238.755   9.2279  226.192   6.1111 12.56345 11.06795 
1 1 1    4    4    7 o  171.124   3.2676  294.083   11.179  298.701   16.064  289.747   15.568  172.419   4.6584  169.829   4.5834 2.591019 6.535122 
1 1 1    4    4    8 o  154.222   3.3919  242.129   9.2413  245.763   10.829  232.390   17.728  156.564   3.4584  151.880   5.8361 4.684067 6.783844 
1 1 1    4    4   10 o   85.472   1.9933   72.824   2.9772   72.384   3.4489   74.111   5.8979   85.021   2.0282   85.922   3.4322 -0.9005890 3.986661 
1 1 1    4    4   11 o   52.726   1.7978   0.0000   0.0000  ?   ?    27.835   1.8959  ?   ?    52.726   1.7978      ?      ? 
1 1 1    4    4   13 o   38.499   1.3986   14.899   1.0703   14.633   1.5971   15.116   1.4420   38.179   2.0916   38.820   1.8573 -0.6409264 2.797189 
1 1 1    4    4   14 o   25.361   1.6179   6.4943   0.8141   6.4357   1.2282   6.5403   1.0873   25.244   2.4326   25.477   2.1338 -0.2331924 3.235864 
1 1 1    4    4   16 o   14.473   2.9942   2.3604   0.9677   1.4494   1.4114   3.1687   1.3294   12.166   4.4474   16.779   4.0102 -4.612414 5.988410 
1 1 1    4    4   17 o   10.263   2.8902   0.8564   0.9031   0.4840   1.2829   1.2223   1.2715   9.4996   3.9890   11.027   4.1833 -1.527000 5.780317 
1 1 1    4    4   18 o   17.693   2.2949   3.5068   0.7765   3.2151   1.0255   3.8990   1.1889   16.878   3.1549   18.507   3.3336 -1.628408 4.589828 
1 1 1    4    5    0 o  137.885   2.6287  190.410   7.2416  185.526   9.9722  195.858   10.533  136.022   3.6656  139.747   3.7686 -3.725418 5.257333 
1 1 1    4    5    1 o   96.350   1.8631   92.917   3.5884   94.723   5.1716   91.240   4.9833   97.252   2.6589   95.449   2.6104 1.802315 3.726129 
1 1 1    4    5    2 o  143.622   2.7399  206.900   7.8699  207.764   11.178  206.050   11.083  143.919   3.8833  143.326   3.8662 0.5930176 5.479736 
1 1 1    4    5    3 o   85.779   1.6918   70.707   2.8159   85.929   4.7306   62.354   3.5045   92.634   2.5534   78.924   2.2201 13.71042 3.383618 
1 1 1    4    5    4 o   57.032   1.2386   32.532   1.4123   31.640   1.9673   33.480   2.0288   56.226   1.7494   57.838   1.7539 -1.611870 2.477194 
1 1 1    4    5    5 o  163.958   3.8614  267.747   11.760  262.842   14.148  278.713   21.153  161.760   4.3730  166.156   6.3655 -4.396210 7.722880 
1 1 1    4    5    6 o   52.575   2.3869   27.679   2.5099   27.679   2.5099  ?   ?    52.575   2.3869  ?   ?       ?      ? 
1 1 1    4    5    7 o  131.137   2.5235  171.660   6.5954  163.470   8.8900  181.685   9.8363  127.683   3.4813  134.590   3.6542 -6.907272 5.047006 
1 1 1    4    5    8 o  167.903   4.5495  282.464   15.196  266.800   20.268  302.571   22.964  162.669   6.2299  173.137   6.6316 -10.46759 9.098946 
1 1 1    4    5    9 o   71.274   1.7102   51.818   2.1999   53.127   2.6183   48.675   4.0568   72.858   1.7968   69.691   2.9105 3.166496 3.420491 
1 1 1    4    5   10 o  155.950   3.4983  240.123   9.1899  235.848   10.436  254.886   19.393  153.267   3.4045  158.633   6.1124 -5.365341 6.996630 
1 1 1    4    5   11 o   43.236   1.9914   18.816   1.7026   18.300   2.5916   19.207   2.2583   42.703   3.0344   43.769   2.5798 -1.066631 3.982838 
1 1 1    4    5   12 o   11.292   3.0175  -0.3292   1.1339  -2.3966   1.5092   2.3508   1.7183   7.1875   3.4720   15.397   4.9362 -8.209452 6.034971 
1 1 1    4    5   14 o   56.064   1.8296   0.0000   0.0000  ?   ?    31.622   2.0515  ?   ?    56.064   1.8296      ?      ? 
1 1 1    4    5   15 o   6.9621   3.2218  -0.8292   1.0627  -0.8292   1.0627  ?   ?    6.9621   3.2218  ?   ?       ?      ? 
1 1 1    4    5   16 o   14.862   3.1143   2.5495   1.0322   1.6567   1.5816   3.2120   1.3625   12.862   4.7074   16.861   4.0788 -3.998561 6.228634 
1 1 1    4    5   17 o   14.054   2.8560   2.3669   0.8615   1.8737   1.2826   2.7723   1.1629   12.704   4.2697   15.404   3.7944 -2.699852 5.712062 
1 1 1    4    5   18 o   8.2191   2.5165   0.1043   0.7738   0.4558   1.0326  -0.3460   1.1688   8.7236   3.6157   7.7145   3.5012 1.009170 5.033080 
1 1 1    4    6    0 o  117.661   2.2572  137.567   5.2760  129.220   6.9910  148.612   8.0416  113.559   3.0781  121.764   3.3021 -8.204590 4.514311 
1 1 1    4    6    1 o   51.158   1.1344   26.094   1.1578   24.955   1.5715   27.445   1.7121   49.942   1.5734   52.373   1.6345 -2.430740 2.268726 
1 1 1    4    6    2 o  121.182   2.3222  145.423   5.5762  135.173   7.3119  159.670   8.6207  116.149   3.1476  126.215   3.4151 -10.06499 4.644386 
1 1 1    4    6    4 o  170.639   3.2563  292.895   11.113  294.246   15.800  291.572   15.633  171.026   4.6191  170.253   4.5911 0.7725677 6.512681 
1 1 1    4    6    5 o   87.744   1.7429   76.840   3.0515   73.439   4.1479   80.853   4.5051   85.637   2.4218   89.851   2.5070 -4.214111 3.485724 
1 1 1    4    6    6 o   57.529   2.5195   33.141   2.8988   33.141   2.8988  ?   ?    57.529   2.5195  ?   ?       ?      ? 
1 1 1    4    6    7 o  147.635   5.6612  219.424   16.716  219.424   16.716  ?   ?   147.635   5.6612  ?   ?       ?      ? 
1 1 1    4    6    8 o   49.610   1.2923   24.580   1.2791   25.292   1.8858   23.972   1.7408   50.274   1.8755   48.946   1.7783 1.327965 2.584578 
1 1 1    4    6    9 o   73.750   1.5540   54.356   2.2877   56.059   3.3606   52.886   3.1232   74.823   2.2457   72.678   2.1486 2.144798 3.108024 
1 1 1    4    6   10 o   75.500   2.2917   57.263   3.4578   55.514   4.9356   58.948   4.8458   74.360   3.3187   76.640   3.1614 -2.279915 4.583475 
1 1 1    4    6   11 o   34.169   2.3786   12.300   1.5233   9.8804   2.4975   13.733   1.9222   31.331   3.9856   37.007   2.5971 -5.675571 4.757131 
1 1 1    4    6   12 o   48.045   1.5431   23.378   1.3987   23.859   1.7234   22.450   2.3938   48.800   1.7658   47.290   2.5310 1.509888 3.086143 
1 1 1    4    6   13 o   24.657   2.0523   6.1188   0.9540   6.0840   1.1670   6.1888   1.6561   24.590   2.3730   24.725   3.3491 -0.1353664 4.104600 
1 1 1    4    6   14 o   19.793   2.3821   4.4912   0.8469   2.7244   1.3436   5.6558   1.0909   15.932   4.1689   23.653   2.3059 -7.721739 4.764124 
1 1 1    4    6   15 o   16.169   3.0577   2.8128   0.9703   2.6988   1.1917   3.0368   1.6713   15.755   3.8169   16.583   4.7780 -0.8283930 6.115339 
1 1 1    4    6   16 o   14.546   2.7648   2.5504   0.8235   1.5187   1.5141   2.9838   0.9813   12.467   4.6013   16.624   3.0667 -4.156475 5.529629 
1 1 1    4    6   17 o   8.7831   2.6737  -0.1785   0.8787   0.9781   1.3687  -0.9896   1.1462   10.701   4.2638   6.8657   3.2271 3.834796 5.347343 
1 1 1    4    6   18 o   8.3416   3.5587   0.2721   1.0487   0.2721   1.0487  ?   ?    8.3416   3.5587  ?   ?       ?      ? 
1 1 1    4    7    0 o  210.153   4.0019  441.447   16.726  416.420   22.283  473.752   25.316  203.423   5.4769  216.883   5.8363 -13.45992 8.003703 
1 1 1    4    7    2 o  142.418   2.7173  203.354   7.7368  206.963   11.132  199.982   10.760  143.636   3.8751  141.200   3.8104 2.436035 5.434608 
1 1 1    4    7    3 o   51.482   1.1953   25.916   1.2132   23.095   1.5630   30.190   1.9241   48.041   1.6268   54.923   1.7516 -6.882500 2.390524 
1 1 1    4    7    4 o  202.212   3.8611  411.983   15.612  407.224   21.819  416.977   22.349  201.025   5.4268  203.399   5.4939 -2.373718 7.722239 
1 1 1    4    7    5 o   71.297   1.8063   52.083   2.5058   44.900   3.8587   57.321   3.2950   66.932   2.8826   75.662   2.1775 -8.729797 3.612545 
1 1 1    4    7    6 o   41.203   2.4220   16.998   1.9959   16.998   1.9959  ?   ?    41.203   2.4220  ?   ?       ?      ? 
1 1 1    4    7    7 o  251.475   9.6841   0.0000   0.0000  ?   ?   643.946   48.706  ?   ?   251.475   9.6841      ?      ? 
1 1 1    4    7    9 o   37.397   1.4566   14.080   1.0800   13.336   1.6128   14.684   1.4541   36.494   2.2097   38.301   1.8983 -1.806831 2.913139 
1 1 1    4    7   10 o   51.717   1.9601   26.744   2.0114   27.438   3.0591   26.216   2.6695   52.297   2.9247   51.136   2.6102 1.161430 3.920144 
1 1 1    4    7   11 f   12.327   3.0803   1.2144   0.9482   0.7545   1.2263   1.8981   1.4952   10.636   4.0868   14.018   4.6099 -3.382154 6.160645 
1 1 1    4    7   12 o   90.549   2.2623   81.588   3.8775   79.693   4.7429   85.406   6.7334   89.071   2.6624   92.026   3.6584 -2.954575 4.524676 
1 1 1    4    7   13 o   44.029   1.6900   19.186   1.4588   17.928   1.8610   21.190   2.3493   42.213   2.2043   45.845   2.5622 -3.631794 3.379928 
1 1 1    4    7   14 f   42.723   1.6863   18.059   1.4205   16.012   1.8303   21.160   2.2524   39.769   2.3012   45.676   2.4657 -5.906445 3.372651 
1 1 1    4    7   15 o   15.168   3.2628   1.8669   1.1621   4.4838   1.9581   0.4440   1.4438   19.985   4.9244   10.351   4.2818 9.634388 6.525673 
1 1 1    4    7   16 o   10.818   2.9946   0.8121   0.8737   1.4213   1.6103   0.5579   1.0401   12.371   4.7035   9.2649   3.7079 3.105768 5.989285 
1 1 1    4    7   17 o   16.764   4.4201   3.4286   1.5033   3.4286   1.5033  ?   ?    16.764   4.4201  ?   ?       ?      ? 
1 1 1    4    7   18 o   7.5170   2.3917  -0.2491   0.7771   0.2204   1.0041  -0.9506   1.2272   8.0154   3.4527   7.0186   3.3107 0.9968071 4.783468 
1 1 1    4    8    0 o  285.798   5.4616  821.807   31.079  779.875   41.652  874.479   46.683  277.715   7.4990  293.880   7.9425 -16.16464 10.92327 
1 1 1    4    8    1 o  134.176   2.5617  180.384   6.8703  176.852   9.5188  184.224   9.9259  132.810   3.5836  135.542   3.6616 -2.732117 5.123428 
1 1 1    4    8    2 o  123.942   2.3836  149.945   5.7882  135.145   7.3472  174.158   9.3978  116.114   3.1638  131.770   3.5660 -15.65569 4.767181 
1 1 1    4    8    3 o  126.941   2.4419  158.468   6.1046  144.567   7.8489  179.753   9.7121  120.057   3.2688  133.826   3.6286 -13.76904 4.883863 
1 1 1    4    8    4 o  255.689   4.8862  658.133   24.901  628.358   33.577  694.521   37.119  249.362   6.7325  262.016   7.0833 -12.65411 9.772360 
1 1 1    4    8    5 f   82.561   2.3448   0.0000   0.0000  ?   ?    68.255   3.8717  ?   ?    82.561   2.3448      ?      ? 
1 1 1    4    8    6 o  140.059   5.3953   0.0000   0.0000  ?   ?   197.423   15.113  ?   ?   140.059   5.3953      ?      ? 
1 1 1    4    8    7 o  161.328   3.0884  260.830   9.9505  252.643   13.638  270.149   14.551  158.636   4.2986  164.019   4.4356 -5.382980 6.176754 
1 1 1    4    8    8 o  105.505   2.0774  111.549   4.3832  110.276   6.1560  112.858   6.2423  104.895   2.9344  106.115   2.9413 -1.220314 4.154718 
1 1 1    4    8    9 o   60.620   2.0222   36.880   2.4343   36.483   3.6576   37.195   3.2615   60.318   3.0319   60.922   2.6768 -0.6038971 4.044440 
1 1 1    4    8   10 o   46.187   1.6550   21.498   1.4956   21.983   1.9368   20.782   2.3539   46.847   2.0671   45.528   2.5852 1.319679 3.309973 
1 1 1    4    8   11 o   75.769   1.6195   57.202   2.4410   60.767   3.6868   54.420   3.2572   77.852   2.3678   73.687   2.2102 4.165771 3.239084 
1 1 1    4    8   12 o   22.567   2.3233   5.0785   1.0141   4.9330   1.2724   5.3317   1.6790   22.148   2.8725   22.986   3.6523 -0.8378716 4.646524 
1 1 1    4    8   13 o   35.149   1.5983   12.620   1.0855   13.189   1.3863   11.719   1.7449   36.223   1.9136   34.075   2.5604 2.148098 3.196540 
1 1 1    4    8   14 o   31.629   2.6597   11.105   1.5078   8.4075   2.6107   12.455   1.8470   28.264   4.6185   34.993   2.6392 -6.729248 5.319371 
1 1 1    4    8   15 o   9.0113   2.8998  -1.5260   1.2031   0.3088   1.7978  -3.0140   1.6190   11.047   4.6843   6.9760   3.4196 4.070722 5.799664 
1 1 1    4    8   16 o   11.648   4.7679   0.9568   1.7691   0.9568   1.7691  ?   ?    11.648   4.7679  ?   ?       ?      ? 
1 1 1    4    8   17 o   17.857   2.5962   3.5942   0.8666   4.1991   1.4640   3.2679   1.0753   18.754   4.0193   16.960   3.2874 1.794165 5.192442 
1 1 1    4    9    0 o  119.057   2.2825  142.016   5.4337  140.104   7.5869  144.029   7.7856  118.236   3.2084  119.878   3.2473 -1.641724 4.564964 
1 1 1    4    9    1 f   31.820   1.1589   10.100   0.7358   11.132   1.0711   9.1789   1.0125   33.354   1.6057   30.287   1.6715 3.067221 2.317781 
1 1 1    4    9    2 o  135.009   2.5843  182.933   6.9780  182.289   9.8360  183.587   9.9010  134.770   3.6492  135.248   3.6603 -0.4775238 5.168601 
1 1 1    4    9    3 o  114.663   2.2100  131.719   5.0657  129.236   7.0320  134.397   7.3035  113.544   3.0966  115.783   3.1540 -2.239433 4.420025 
1 1 1    4    9    4 o   85.050   2.0528   73.167   3.3433   70.119   5.5421   74.911   4.1920   83.616   3.3140   86.484   2.4235 -2.867897 4.105617 
1 1 1    4    9    5 f   60.838   2.7237   0.0000   0.0000  ?   ?    37.071   3.3141  ?   ?    60.838   2.7237      ?      ? 
1 1 1    4    9    6 f  121.606   3.3395  148.230   8.1219  148.230   8.1219  ?   ?   121.606   3.3395  ?   ?       ?      ? 
1 1 1    4    9    7 o  262.383   5.0169  694.675   26.297  676.055   36.164  715.570   38.307  258.698   6.9896  266.069   7.1988 -7.371643 10.03374 
1 1 1    4    9    8 o   70.591   2.1807   50.017   3.0748   47.932   4.3941   52.017   4.3043   69.143   3.1775   72.040   2.9875 -2.896721 4.361370 
1 1 1    4    9    9 f  110.167   4.2919   0.0000   0.0000  ?   ?   122.105   9.4565  ?   ?   110.167   4.2919      ?      ? 
1 1 1    4    9   10 o  113.723   2.2388  129.828   5.0919  129.390   7.2185  130.262   7.1838  113.530   3.1791  113.915   3.1531 -0.3852158 4.477576 
1 1 1    4    9   11 o  101.240   2.8324   0.0000   0.0000  ?   ?   102.888   5.7351  ?   ?   101.240   2.8324      ?      ? 
1 1 1    4    9   12 o   36.320   1.9715   0.0000   0.0000  ?   ?    13.231   1.4321  ?   ?    36.320   1.9715      ?      ? 
1 1 1    4    9   13 o   18.951   2.7033   3.8379   0.9515   4.0425   1.1714   3.4410   1.6314   19.976   2.9321   17.927   4.5424 2.048662 5.406593 
1 1 1    4    9   14 o   9.8302   2.8540   0.0835   0.8973  -0.5093   1.1224   1.1332   1.4937   7.6987   3.4662   11.962   4.5352 -4.263080 5.708099 
1 1 1    4    9   15 o   9.6307   4.3937  -0.9602   1.8938  -0.9602   1.8938  ?   ?    9.6307   4.3937  ?   ?       ?      ? 
1 1 1    4    9   16 o   7.3075   2.4735  -1.6450   1.0123  -1.5252   1.3403  -1.8040   1.5444   7.0908   3.3878   7.5243   3.6049 -0.4335032 4.946989 
1 1 1    4    9   17 f   18.907   2.4125   4.3270   0.8343   3.1965   1.3485   5.0279   1.0619   16.101   4.1595   21.713   2.4452 -5.611937 4.824984 
1 1 1    4   10    0 o  180.525   3.4412  326.407   12.382  311.576   16.702  344.506   18.451  176.018   4.7444  185.032   4.9858 -9.013687 6.882362 
1 1 1    4   10    1 o   87.819   1.7297   76.616   3.0193   71.918   4.0097   82.770   4.5885   84.739   2.3659   90.898   2.5240 -6.159035 3.459481 
1 1 1    4   10    2 o  162.225   3.1084  262.736   10.032  248.159   13.384  281.426   15.155  157.150   4.2582  167.300   4.5294 -10.14926 6.216761 
1 1 1    4   10    3 o  146.190   3.4380  213.374   9.3813  219.208   16.673  210.672   11.348  147.499   5.6518  144.882   3.9163 2.616562 6.876091 
1 1 1    4   10    4 o   73.522   1.8706   53.671   2.5525   52.889   3.0705   55.421   4.5921   72.685   2.1122   74.358   3.0878 -1.673256 3.741129 
1 1 1    4   10    5 o   14.983   2.3283   2.1126   0.7727   0.4367   1.0285   4.2841   1.1708   9.2854   3.6973   20.680   2.8307 -11.39473 4.656502 
1 1 1    4   10    6 o  132.066   3.1425  173.791   7.7340  178.671   13.792  171.552   9.3409  133.317   5.1725  130.814   3.5703 2.503387 6.285064 
1 1 1    4   10    7 o   62.631   2.0639   39.337   2.5760   38.804   3.7937   39.794   3.5091   62.231   3.0481   63.030   2.7836 -0.7993546 4.127889 
1 1 1    4   10    8 o   69.645   1.5325   47.671   2.1134   42.222   2.7629   55.354   3.2810   64.939   2.1273   74.351   2.2064 -9.412109 3.064938 
1 1 1    4   10    9 o  154.881   2.9783  241.310   9.2227  237.617   12.853  245.230   13.242  153.666   4.1820  156.095   4.2415 -2.428360 5.956514 
1 1 1    4   10   10 f  108.852   2.1456  118.916   4.6708  119.201   6.6487  118.638   6.5631  108.978   3.0505  108.725   3.0182 0.2531967 4.291274 
1 1 1    4   10   11 o   62.000   1.4902   38.556   1.8457   36.330   2.6033   40.805   2.6171   60.196   2.1624   63.804   2.0509 -3.608337 2.980302 
1 1 1    4   10   12 o   35.995   1.5620   13.126   1.1145   11.801   1.6316   14.285   1.5259   34.264   2.3810   37.726   2.0223 -3.462154 3.123954 
1 1 1    4   10   13 o   27.127   1.8128   7.4897   0.9764   6.8019   1.4234   8.1009   1.3417   25.921   2.7457   28.333   2.3678 -2.411209 3.625641 
1 1 1    4   10   14 o   18.203   3.7065   3.5437   1.3026   3.5437   1.3026  ?   ?    18.203   3.7065  ?   ?       ?      ? 
1 1 1    4   10   15 o   9.8735   3.0935  -1.4579   1.2765   1.2402   2.0469  -3.1749   1.6329   12.889   5.1838   6.8574   3.3776 6.032083 6.187038 
1 1 1    4   10   16 o   18.217   2.8282   3.6674   1.0408   2.2973   1.3858   5.4400   1.5763   14.076   4.4235   22.358   3.5252 -8.281648 5.656345 
1 1 1    4   10   17 o   7.5963   2.4345  -0.4401   0.8224   0.1708   1.1178  -1.1610   1.2142   8.3631   3.6231   6.8294   3.2528 1.533788 4.869067 
1 1 1    4   11    0 o   77.710   2.2167   0.0000   0.0000  ?   ?    60.472   3.4452  ?   ?    77.710   2.2167      ?      ? 
1 1 1    4   11    1 o  228.723   4.3687  526.909   19.942  507.974   27.160  549.059   29.374  224.321   6.0539  233.125   6.3001 -8.804260 8.737321 
1 1 1    4   11    2 o  200.380   5.4429  405.034   21.726  385.563   29.196  429.194   32.522  195.086   7.4828  205.674   7.9062 -10.58801 10.88579 
1 1 1    4   11    3 o  178.086   3.4014  317.858   12.077  304.078   16.325  334.521   17.951  173.865   4.6946  182.307   4.9232 -8.442200 6.802779 
1 1 1    4   11    4 o  128.563   3.0139  167.823   7.4485  158.743   12.192  173.231   9.4086  125.685   4.8502  131.441   3.5790 -5.756676 6.027756 
1 1 1    4   11    5 o   82.271   2.3969   67.061   3.9166   61.362   5.1800   74.668   5.9846   78.242   3.3103   86.299   3.4673 -8.057396 4.793777 
1 1 1    4   11    6 o  238.366   5.6999  554.134   24.396  527.865   28.459  626.927   47.375  228.794   6.2194  247.938   9.5539 -19.14465 11.39989 
1 1 1    4   11    7 o  237.423   4.5449  569.794   21.580  566.336   30.335  573.338   30.707  236.702   6.4077  238.145   6.4471 -1.443054 9.089815 
1 1 1    4   11    8 o   81.272   1.6925   66.099   2.7485   67.569   3.9913   64.774   3.7904   82.128   2.4299   80.416   2.3568 1.712311 3.385084 
1 1 1    4   11    9 o   89.136   1.8272   77.878   3.2107   69.719   4.1352   90.261   5.0946   83.399   2.4792   94.874   2.6849 -11.47500 3.654471 
1 1 1    4   11   10 o  126.037   2.4591  159.006   6.1793  151.354   8.3464  168.288   9.1926  122.711   3.4008  129.363   3.5530 -6.652657 4.918290 
1 1 1    4   11   12 o   29.666   1.9168   8.5959   1.1150   10.321   1.8085   7.5379   1.4162   31.982   2.8274   27.351   2.5889 4.630648 3.833661 
1 1 1    4   11   13 o   37.181   2.0971   13.909   1.5295   13.297   1.9609   14.859   2.4443   36.202   2.7083   38.161   3.2026 -1.959141 4.194249 
1 1 1    4   11   14 o   18.551   2.8576   3.6854   1.0269   3.1659   1.3662   4.3600   1.5568   17.035   4.0614   20.066   4.0210 -3.030922 5.715180 
1 1 1    4   11   15 o   11.499   3.3333   0.1642   1.2315   2.2094   2.1095  -0.8934   1.5169   14.568   5.4202   8.4314   3.8815 6.136124 6.666640 
1 1 1    4   11   16 o   9.9396   2.9338   0.3930   1.0106  -0.4256   1.3856   1.3235   1.4773   8.3538   3.7969   11.525   4.4735 -3.171700 5.867616 
1 1 1    4   11   17 o   11.538   2.9144   1.4604   0.8582   1.0799   1.1623   1.9164   1.2724   10.422   3.9862   12.655   4.2526 -2.232910 5.828796 
1 1 1    4   12    0 o   59.880   1.3073   35.607   1.5545   33.700   2.0581   38.139   2.3719   58.030   1.7733   61.730   1.9212 -3.699718 2.614504 
1 1 1    4   12    1 o   59.680   2.6599   0.0000   0.0000  ?   ?    35.678   3.1749  ?   ?    59.680   2.6599      ?      ? 
1 1 1    4   12    2 o  103.299   2.8586  101.904   5.6887   89.026   6.9964  127.025   9.7721   94.179   3.7145  112.420   4.3463 -18.24097 5.717284 
1 1 1    4   12    3 o   19.744   2.4444   3.9560   0.9448   4.1929   1.3860   3.7504   1.2913   20.452   3.3884   19.037   3.5241 1.414864 4.888844 
1 1 1    4   12    4 o  134.111   3.1367  182.163   8.0512  186.065   10.083  175.298   13.374  136.198   3.7016  132.024   5.0650 4.174332 6.273447 
1 1 1    4   12    5 o  140.481   3.8402  197.931   10.790  197.931   10.790  ?   ?   140.481   3.8402  ?   ?       ?      ? 
1 1 1    4   12    6 o  192.544   3.6813  370.269   14.101  349.703   18.810  396.655   21.306  186.514   5.0425  198.573   5.3649 -12.05818 7.362620 
1 1 1    4   12    7 o   74.835   1.6186   56.074   2.4223   57.179   3.4438   54.992   3.4077   75.565   2.2787   74.105   2.2993 1.460434 3.237109 
1 1 1    4   12    8 o  131.470   2.5512  173.603   6.7079  173.789   9.5284  173.421   9.4449  131.537   3.6219  131.402   3.5939 0.1349182 5.102405 
1 1 1    4   12    9 o   54.177   1.4848   29.357   1.6069   30.268   2.3426   28.547   2.2084   54.969   2.1309   53.386   2.0684 1.582821 2.969646 
1 1 1    4   12   10 o   39.269   1.6729   15.566   1.3048   14.139   1.8996   16.841   1.7954   37.546   2.5297   40.992   2.1899 -3.446541 3.345865 
1 1 1    4   12   11 o   60.086   1.5309   35.923   1.8268   38.650   2.7878   33.872   2.4183   62.060   2.2461   58.112   2.0807 3.948139 3.061751 
1 1 1    4   12   12 o   30.128   2.6005   9.2103   1.5637   8.5622   2.1345   9.9609   2.2973   28.988   3.6817   31.268   3.6736 -2.279427 5.200984 
1 1 1    4   12   13 o   26.897   1.9594   7.3733   1.0529   7.2782   1.5180   7.4615   1.4618   26.717   2.8409   27.077   2.6993 -0.3598557 3.918777 
1 1 1    4   12   14 o   14.259   2.9393   2.2151   0.8891   2.0479   1.3321   2.3494   1.1941   13.840   4.3345   14.678   3.9712 -0.8383226 5.878626 
1 1 1    4   12   15 o   11.698   3.1972   1.0885   1.1066   0.2805   1.6326   1.7753   1.5051   10.366   4.4318   13.029   4.6094 -2.663767 6.394357 
1 1 1    4   12   16 o   14.831   3.1148   2.6721   1.0297   1.8580   1.4983   3.4008   1.4175   12.792   4.5916   16.870   4.2102 -4.077848 6.229635 
1 1 1    4   12   17 o   8.3036   2.4969  -0.3371   0.8514   1.1083   1.1497  -2.0921   1.2668   10.429   3.9716   6.1783   3.0274 4.250693 4.993856 
1 1 1    4   13    0 o  180.095   4.2484  323.385   14.168  316.740   16.994  338.528   25.656  177.419   4.7893  182.771   7.0185 -5.351624 8.496894 
1 1 1    4   13    1 o  150.420   2.8772  226.181   8.6251  215.816   11.622  238.887   12.868  146.618   3.9635  154.223   4.1719 -7.605499 5.754481 
1 1 1    4   13    2 o  193.007   3.6825  373.881   14.192  361.826   19.417  387.709   20.796  189.693   5.1179  196.322   5.2963 -6.629227 7.365038 
1 1 1    4   13    3 o   92.333   1.8331   85.121   3.3780   81.567   4.5998   89.281   4.9769   90.250   2.5484   94.416   2.6356 -4.166283 3.666146 
1 1 1    4   13    4 o   64.425   1.7280   41.401   2.1201   41.058   2.6190   42.053   3.6112   64.051   2.0444   64.799   2.7864 -0.7483978 3.456009 
1 1 1    4   13    5 f  107.592   2.1132  115.944   4.5463  117.476   6.5082  114.484   6.3535  108.285   3.0051  106.899   2.9717 1.385933 4.226325 
1 1 1    4   13    6 o   91.082   1.8772   83.034   3.4176   85.429   4.9368   80.829   4.7359   92.341   2.6731   89.823   2.6363 2.518188 3.754401 
1 1 1    4   13    7 o  157.334   3.0323  248.244   9.5224  239.694   12.980  258.208   14.012  154.424   4.2028  160.244   4.3721 -5.819397 6.064578 
1 1 1    4   13    8 o  226.476   4.3590  516.681   19.640  488.341   26.201  553.019   29.670  219.535   5.9675  233.416   6.3555 -13.88136 8.718015 
1 1 1    4   13    9 o   39.709   1.6464   15.767   1.2979   13.277   1.7870   18.547   1.8882   36.394   2.4551   43.024   2.1944 -6.630157 3.292836 
1 1 1    4   13   10 o   76.476   1.6969   58.554   2.5928   55.769   3.5735   61.651   3.7679   74.560   2.3964   78.392   2.4032 -3.832710 3.393835 
1 1 1    4   13   11 f   12.527   3.7086   0.3503   1.5351   0.4326   1.9767   0.2252   2.4365   12.090   5.0062   12.964   5.4730 -0.8742552 7.417262 
1 1 1    4   13   12 o   48.307   1.5040   23.481   1.4387   23.623   2.1969   23.374   1.9038   48.412   2.2690   48.202   1.9748 0.2099953 3.008026 
1 1 1    4   13   13 o   24.213   2.3266   5.9703   1.1204   5.1659   1.5208   6.9253   1.6571   22.423   3.3912   26.003   3.1863 -3.579779 4.653240 
1 1 1    4   13   14 o   13.026   2.9464   1.6896   0.8604   2.3690   1.3808   1.2585   1.1000   14.708   4.3751   11.345   3.9476 3.362940 5.892837 
1 1 1    4   13   15 o   22.345   3.0357   6.1391   1.0472   4.9170   2.3115   6.4547   1.1746   19.753   5.5960   24.936   2.3552 -5.183384 6.071454 
1 1 1    4   13   16 o   13.188   3.2015   2.1016   1.0212   1.9700   1.4175   2.2434   1.4723   12.847   4.4802   13.530   4.5745 -0.6830635 6.403003 
1 1 1    4   14    0 o  114.062   2.2008  129.850   5.0055  136.857   7.4368  124.045   6.7680  116.859   3.1820  111.265   3.0414 5.593903 4.401666 
1 1 1    4   14    1 o   87.537   2.4691   0.0000   0.0000  ?   ?    76.724   4.3227  ?   ?    87.537   2.4691      ?      ? 
1 1 1    4   14    2 o  146.270   2.8013  214.200   8.1800  206.953   11.172  222.577   12.010  143.618   3.8894  148.921   4.0325 -5.303696 5.602506 
1 1 1    4   14    3 o  239.170   4.5659  572.253   21.708  538.370   28.850  616.481   32.960  231.137   6.2408  247.203   6.6666 -16.06622 9.131853 
1 1 1    4   14    4 o  115.644   2.7575  132.984   5.9475  130.919   7.1836  137.484   10.605  114.297   3.1425  116.992   4.5322 -2.695145 5.515075 
1 1 1    4   14    5 o  189.331   3.6231  359.225   13.676  343.180   18.479  378.659   20.337  184.702   5.0024  193.959   5.2425 -9.256317 7.246242 
1 1 1    4   14    6 f  189.211   3.6221  359.451   13.675  345.627   18.594  375.738   20.184  185.287   5.0176  193.135   5.2253 -7.847961 7.244285 
1 1 1    4   14    7 o  128.682   3.1296  160.042   7.2095  152.374   8.3908  181.673   14.092  123.199   3.4054  134.164   5.2517 -10.96484 6.259190 
1 1 1    4   14    8 o   60.170   2.2129   0.0000   0.0000  ?   ?    36.273   2.6630  ?   ?    60.170   2.2129      ?      ? 
1 1 1    4   14    9 o   18.301   3.2494   3.5272   1.1946   2.9785   1.7120   4.0479   1.6678   16.952   4.8203   19.649   4.3589 -2.697178 6.498865 
1 1 1    4   14   10 o   72.474   2.3438   52.940   3.3934   54.152   4.7221   51.646   4.8799   73.347   3.2190   71.601   3.4077 1.745834 4.687665 
1 1 1    4   14   11 o   13.447   3.1522   1.6358   1.0997   0.0978   1.6904   2.7644   1.4480   10.715   4.5428   16.179   4.3713 -5.464216 6.304401 
1 1 1    4   14   12 o   30.332   1.8703   9.2105   1.1211   10.002   1.7513   8.6607   1.4592   31.402   2.7885   29.262   2.4934 2.140184 3.740663 
1 1 1    4   14   13 o   36.204   1.6289   13.300   1.1703   13.312   1.7680   13.291   1.5613   36.185   2.4430   36.223   2.1552 -0.3791046E-01 3.257805 
1 1 1    4   14   14 o   10.689   3.3526   0.1075   1.0671   0.1045   2.7317   0.1080   1.1592   12.637   5.5681   8.7399   3.7355 3.897576 6.705111 
1 1 1    4   14   15 o   7.9478   2.5617  -0.5455   0.8918  -1.3329   1.5290  -0.1396   1.0978   7.9050   3.7190   7.9905   3.5241 -0.8552980E-01 5.123476 
1 1 1    4   14   16 o   21.342   2.6302   5.2277   1.0693   3.5515   1.4279   7.3678   1.6134   16.924   4.2267   25.760   3.1317 -8.836075 5.260437 
1 1 1    4   15    0 o  142.863   2.7360  204.155   7.7994  213.560   11.514  196.178   10.603  145.886   3.9461  139.841   3.7910 6.044220 5.472039 
1 1 1    4   15    1 o  102.675   2.0178  104.050   4.0979   95.793   5.3377  115.904   6.3951   97.794   2.7290  107.555   2.9729 -9.760727 4.035593 
1 1 1    4   15    2 o  150.938   2.8933  228.383   8.7287  233.493   12.614  223.689   12.091  152.551   4.1344  149.324   4.0485 3.226822 5.786539 
1 1 1    4   15    3 o   53.692   1.3775   28.563   1.4716   25.903   1.9650   31.959   2.2205   50.875   1.9312   56.509   1.9648 -5.634026 2.755002 
1 1 1    4   15    4 o   75.569   2.0070   57.339   2.8575   56.813   4.9449   57.603   3.5014   75.286   3.2840   75.852   2.3080 -0.5661697 4.013962 
1 1 1    4   15    6 o  132.958   2.5791  176.677   6.8348  168.217   9.2169  187.012   10.188  129.450   3.5600  136.465   3.7327 -7.014771 5.158178 
1 1 1    4   15    7 o  139.479   3.3643  191.571   8.5600  185.216   10.121  207.542   16.044  135.739   3.7280  143.219   5.6014 -7.479721 6.728552 
1 1 1    4   15    8 o  110.709   2.1953  120.088   4.7752  108.335   6.1004  138.681   7.6731  103.905   2.9356  117.512   3.2648 -13.60732 4.390507 
1 1 1    4   15    9 o   36.323   1.7105   13.021   1.2315   14.886   1.9030   11.678   1.6154   38.522   2.4701   34.124   2.3669 4.397629 3.421008 
1 1 1    4   15   10 o   98.764   2.0237   98.029   3.9949   94.664   5.5335  101.692   5.7733   96.998   2.8524  100.530   2.8714 -3.532143 4.047365 
1 1 1    4   15   11 o   26.946   2.1000   7.1900   1.1171   8.4101   1.7611   6.3685   1.4451   28.807   3.0567   25.086   2.8803 3.720478 4.199973 
1 1 1    4   15   12 o   11.022   3.0847   0.7050   0.9997   1.1140   1.5659   0.4235   1.2988   12.068   4.6236   9.9764   4.0847 2.091990 6.169490 
1 1 1    4   15   13 o   16.384   3.4651   3.1410   1.1822   1.7056   2.4882   3.5594   1.3435   14.657   5.7776   18.111   3.8273 -3.454732 6.930247 
1 1 1    4   15   14 o   15.376   3.3913   2.8205   1.0734   1.5973   2.5257   3.0902   1.1858   14.056   5.7158   16.696   3.6515 -2.639830 6.782598 
1 1 1    4   15   15 o   10.597   3.3441   0.2178   1.0549   1.0629   2.7256   0.0690   1.1440   12.823   5.6067   8.3712   3.6465 4.452312 6.688207 
1 1 1    4   15   16 o   20.938   2.9740   6.5197   1.0725   2.9298   2.1568   7.6988   1.2361   14.861   5.4903   27.014   2.2878 -12.15346 5.947918 
1 1 1    4   16    0 o  107.285   2.0960  114.290   4.4671  107.175   5.9176  123.716   6.8111  103.443   2.8603  111.126   3.0646 -7.683060 4.192026 
1 1 1    4   16    1 o   87.680   1.7670   75.885   3.0681   84.674   4.7622   69.648   4.0117   91.954   2.5895   83.405   2.4049 8.549248 3.533970 
1 1 1    4   16    2 o  146.760   2.8194  216.019   8.2730  212.655   11.532  219.585   11.875  145.587   3.9607  147.934   4.0135 -2.346954 5.638700 
1 1 1    4   16    3 o  149.041   2.8653  222.753   8.5355  217.963   11.818  227.976   12.341  147.373   4.0097  150.708   4.0942 -3.335480 5.730625 
1 1 1    4   16    4 o  111.784   2.6767  127.381   5.7837  117.278   9.2677  133.827   7.4020  108.038   4.2891  115.530   3.2035 -7.492104 5.353416 
1 1 1    4   16    5 o   80.644   1.7179   64.508   2.7529   59.825   3.6493   70.693   4.1934   77.284   2.3610   84.003   2.4960 -6.719337 3.435723 
1 1 1    4   16    6 o   32.944   1.9004   10.731   1.2416   9.0371   1.6577   12.896   1.8737   30.021   2.7609   35.868   2.6120 -5.846634 3.800703 
1 1 1    4   16    7 o   27.799   3.4606   7.4698   1.8228   6.3838   2.2394   9.6019   3.1377   24.763   4.6921   30.834   5.0881 -6.071482 6.921257 
1 1 1    4   16    8 o  147.797   2.8698  220.100   8.4829  220.057   11.994  220.144   11.999  147.783   4.0579  147.811   4.0590 -0.2871704E-01 5.739543 
1 1 1    4   16    9 o  142.244   2.7837  204.296   7.9193  204.048   11.190  204.545   11.210  142.158   3.9356  142.330   3.9379 -0.1721497 5.567416 
1 1 1    4   16   10 o   40.277   1.6871   16.263   1.3564   17.175   1.9948   15.479   1.8499   41.321   2.4139   39.232   2.3577 2.088139 3.374206 
1 1 1    4   16   11 o   12.443   3.2053   1.1051   1.0621   2.1705   1.6472   0.3468   1.3896   14.706   4.8385   10.180   4.2053 4.526554 6.410628 
1 1 1    4   16   12 o   32.203   1.7746   10.685   1.1191   8.2865   1.5927   13.024   1.5727   28.522   2.7920   35.883   2.1914 -7.361179 3.549285 
1 1 1    4   16   13 o   20.506   2.6816   4.5967   1.0555   3.8949   1.5906   5.1489   1.4110   18.743   4.3276   22.270   3.1680 -3.527050 5.363210 
1 1 1    4   16   14 o   13.126   3.2121   1.8749   1.0180   2.0124   1.5794   1.7772   1.3314   13.504   4.7273   12.749   4.3501 0.7545433 6.424163 
1 1 1    4   16   15 o   13.034   3.5548   1.7745   1.1109   1.9297   2.6559   1.7416   1.2231   13.771   5.7589   12.297   4.1693 1.474547 7.109688 
1 1 1    4   16   16 o   9.6662   4.5154   0.0000   0.0000  ?   ?   -0.7365   2.1509  ?   ?    9.6662   4.5154      ?      ? 
1 1 1    4   17    0 o  128.151   2.4730  164.419   6.3319  169.370   9.2094  159.980   8.7199  129.974   3.5428  126.328   3.4513 3.646111 4.945955 
1 1 1    4   17    1 o   69.538   1.5422   48.377   2.1443   49.624   3.0745   47.195   2.9921   70.410   2.1833   68.666   2.1788 1.744537 3.084428 
1 1 1    4   17    2 o  107.885   2.1345  116.452   4.6003  112.560   6.3225  120.831   6.7062  105.976   2.9830  109.794   3.0540 -3.818588 4.269073 
1 1 1    4   17    3 o  229.346   4.3911  527.784   20.039  499.013   26.763  564.497   30.232  222.348   6.0183  236.345   6.3957 -13.99770 8.782117 
1 1 1    4   17    4 o   81.327   1.7359   66.047   2.8184   62.918   3.8451   69.680   4.1431   79.254   2.4258   83.401   2.4838 -4.146713 3.471880 
1 1 1    4   17    5 o   66.421   2.2321   0.0000   0.0000  ?   ?    44.194   2.9651  ?   ?    66.421   2.2321      ?      ? 
1 1 1    4   17    6 o  149.804   4.1390  223.326   12.219  204.942   15.747  251.142   19.371  142.303   5.5330  157.305   6.1571 -15.00201 8.277970 
1 1 1    4   17    7 o  207.349   4.0025  430.331   16.435  399.143   21.501  474.156   25.488  198.546   5.4147  216.152   5.8959 -17.60596 8.005060 
1 1 1    4   17    8 o   58.748   1.6536   34.499   1.9396   32.366   2.6546   36.941   2.8409   56.807   2.3365   60.689   2.3405 -3.881531 3.307116 
1 1 1    4   17    9 o   51.622   1.6571   26.756   1.7096   26.824   2.4663   26.692   2.3719   51.682   2.3861   51.562   2.3001 0.1201286 3.314152 
1 1 1    4   17   10 o   17.629   3.3099   3.3606   1.2013   2.6062   1.7887   3.9805   1.6213   15.922   5.0293   19.337   4.3044 -3.415709 6.619825 
1 1 1    4   17   11 o   14.731   3.1976   2.2935   1.0547   1.6836   1.5681   2.7975   1.4253   13.350   4.7066   16.111   4.3297 -2.760342 6.395215 
1 1 1    4   17   12 o   9.7143   2.9650  -0.0219   1.0434   0.0903   1.5789  -0.1089   1.3902   10.165   4.3527   9.2634   4.0272 0.9018087 5.929937 
1 1 1    4   17   13 o   33.444   1.7566   11.537   1.1617   9.3951   1.6031   13.905   1.6859   30.099   2.6631   36.788   2.2914 -6.689772 3.513142 
1 1 1    4   17   14 o   13.007   3.6969   1.0341   1.1913   2.9743   2.7717   0.5944   1.3194   16.008   6.1461   10.007   4.1104 6.001480 7.393876 
1 1 1    4   18    0 o   65.167   1.5201   42.453   1.9786   41.302   2.7161   43.754   2.8881   64.229   2.1144   66.106   2.1845 -1.877022 3.040162 
1 1 1    4   18    1 o  123.753   2.4123  153.543   5.9690  156.475   8.5665  150.776   8.3217  124.899   3.4294  122.607   3.3937 2.291771 4.824669 
1 1 1    4   18    2 o   58.890   1.4848   34.721   1.7488   34.871   2.4790   34.572   2.4675   59.017   2.1002   58.763   2.0996 0.2532272 2.969693 
1 1 1    4   18    3 o  127.103   2.4799  162.133   6.3040  162.752   8.9368  161.520   8.8939  127.344   3.5089  126.862   3.5053 0.4824677 4.959812 
1 1 1    4   18    4 o  191.816   5.2712  372.529   20.115  352.453   26.841  398.250   30.381  186.074   7.2124  197.557   7.6892 -11.48225 10.54238 
1 1 1    4   18    5 f   90.325   2.6996   81.819   4.8769   81.819   4.8769  ?   ?    90.325   2.6996  ?   ?       ?      ? 
1 1 1    4   18    6 o  116.883   2.3337  135.958   5.4194  126.945   7.1817  147.880   8.2591  112.441   3.1935  121.325   3.4037 -8.884445 4.667315 
1 1 1    4   18    7 o   71.564   3.3835   51.491   4.8427   51.491   4.8427  ?   ?    71.564   3.3835  ?   ?       ?      ? 
1 1 1    4   18    8 o   46.385   1.7313   21.599   1.5997   21.606   2.3707   21.592   2.1676   46.384   2.5555   46.385   2.3365 -0.1140594E-02 3.462627 
1 1 1    4   18    9 o   63.412   1.6645   40.455   2.1103   39.276   2.9853   41.633   2.9835   62.483   2.3889   64.342   2.3185 -1.859215 3.329017 
1 1 1    4   18   10 o   19.557   3.1419   4.0996   1.2019   3.9595   1.7311   4.2299   1.6700   19.210   4.5668   19.904   4.3165 -0.6941967 6.283889 
1 1 1    4   18   11 o   25.224   3.3395   7.2913   1.3551   5.9444   2.8236   7.6944   1.5446   22.968   6.0588   27.480   2.8105 -4.511555 6.678948 
1 1 1    4   18   12 o   27.141   3.2890   8.9268   1.5453   5.8082   2.6553   10.524   1.9003   22.345   5.8667   31.938   2.9750 -9.593063 6.577922 
1 1 1    4   18   13 o   14.516   3.2675   2.3764   1.0579   2.4544   1.3585   2.2561   1.6861   14.724   4.3290   14.307   4.8954 0.4175758 6.534913 
1 1 1    4   18   14 o   13.814   3.8182   2.1316   1.5888   2.8905   2.0340   0.9438   2.5445   15.129   5.3577   12.499   5.4414 2.629651 7.636340 
1 1 1    4   18   15 o   7.3519   3.4244   0.0000   0.0000  ?   ?   -0.7608   1.2258  ?   ?    7.3519   3.4244      ?      ? 
1 1 1    4   19    0 o  163.031   3.1322  266.861   10.202  259.852   14.044  274.692   14.845  160.779   4.3675  165.282   4.4909 -4.502625 6.264427 
1 1 1    4   19    1 f   17.159   3.0558   3.0032   1.1139   1.4933   1.5419   4.6515   1.6110   13.138   4.6635   21.180   3.9501 -8.042009 6.111614 
1 1 1    4   19    2 f   71.533   1.5842   50.663   2.2483   46.891   2.9605   55.803   3.4557   68.427   2.1633   74.639   2.3150 -6.211830 3.168416 
1 1 1    4   19    3 o   19.045   4.4408   3.5356   1.9484   3.8463   2.4873   3.0421   3.1346   19.430   5.8907   18.660   6.6469 0.7705326 8.881541 
1 1 1    4   19    4 o  185.253   3.5729  344.263   13.166  325.255   17.557  368.690   19.903  179.508   4.8904  190.999   5.2102 -11.49065 7.145734 
1 1 1    4   19    5 o  238.721   4.6089  575.712   21.896  544.796   29.267  615.015   32.999  231.606   6.3183  245.837   6.7116 -14.23096 9.217715 
1 1 1    4   19    6 o   72.198   1.7345   51.071   2.4717   45.084   3.1955   59.989   3.9000   67.056   2.3827   77.339   2.5213 -10.28238 3.469056 
1 1 1    4   19    7 o   51.599   1.9840   27.321   2.0034   22.796   2.9870   31.021   2.7009   47.602   3.1375   55.596   2.4291 -7.993713 3.967900 
1 1 1    4   19    8 o   28.848   3.0595   8.3061   1.7140   9.0604   2.8298   7.8691   2.1540   29.819   4.7451   27.877   3.8634 1.941765 6.118975 
1 1 1    4   19    9 o   44.360   2.4075   19.777   2.0098   20.705   3.5276   19.331   2.4455   45.002   3.9194   43.719   2.7969 1.283566 4.814987 
1 1 1    4   19   10 o   23.704   2.5927   5.6337   1.1818   4.6450   1.5065   7.2162   1.9058   20.931   3.7328   26.476   3.5992 -5.545021 5.185380 
1 1 1    4   19   11 o   18.301   3.0835   3.6817   1.1189   3.0461   1.5835   4.3154   1.5811   16.655   4.6034   19.947   4.1038 -3.292435 6.167023 
1 1 1    4   19   12 o   8.7084   2.8229  -0.8865   1.1204  -0.9918   1.5936  -0.7835   1.5754   8.6141   3.9706   8.8026   4.0136 -0.1885271 5.645809 
1 1 1    4   19   13 o   35.097   2.7971   13.285   1.8376   12.721   2.2233   14.500   3.2646   34.503   3.2220   35.692   4.5733 -1.189583 5.594277 
1 1 1    4   19   14 o   19.402   2.8803   4.5854   1.0838   3.7627   1.6777   5.1746   1.4197   17.204   4.7309   21.599   3.2866 -4.395182 5.760515 
1 1 1    4   19   15 o   6.0441   2.9947   0.0000   0.0000  ?   ?   -2.6267   1.3573  ?   ?    6.0441   2.9947      ?      ? 
1 1 1    4   20    0 o   91.217   2.2657   84.129   3.9659   81.166   6.5539   85.841   4.9814   89.894   3.6454   92.539   2.6915 -2.644966 4.531327 
1 1 1    4   20    1 o  201.911   7.8390   0.0000   0.0000  ?   ?   416.507   31.656  ?   ?   201.911   7.8390      ?      ? 
1 1 1    4   20    2 o   57.087   2.1855   32.686   2.4938   31.192   3.4843   34.255   3.5709   55.748   3.1251   58.426   3.0560 -2.678150 4.370927 
1 1 1    4   20    3 o   83.901   2.5330   70.147   4.2308   64.487   5.6628   77.298   6.3652   80.109   3.5344   87.694   3.6292 -7.585243 5.065906 
1 1 1    4   20    4 o  129.771   3.6125  169.907   9.3678  164.313   12.922  176.103   13.600  127.534   5.0662  132.008   5.1512 -4.473511 7.225031 
1 1 1    4   20    5 o   20.443   4.0333   3.4357   1.8603   7.6927   3.0690   0.9630   2.3391   27.009   5.8467   13.876   5.5576 13.13253 8.066623 
1 1 1    4   20    6 o   41.803   1.9829   17.400   1.6224   16.829   2.0745   18.300   2.6033   40.945   2.5333   42.662   3.0511 -1.716221 3.965740 
1 1 1    4   20    7 o   53.428   2.0270   28.382   2.0737   29.889   3.5183   27.580   2.5669   54.458   3.2303   52.398   2.4494 2.059448 4.053964 
1 1 1    4   20    8 o   50.340   1.7305   25.477   1.7392   23.441   2.4045   27.711   2.5185   48.228   2.4929   52.452   2.4008 -4.223747 3.460986 
1 1 1    4   20    9 o   30.472   2.2382   9.6085   1.3397   8.1010   1.9766   10.890   1.8221   28.163   3.5092   32.781   2.7793 -4.617462 4.476487 
1 1 1    4   20   10 o   62.975   1.6090   40.111   2.0255   38.469   2.8197   41.861   2.9115   61.641   2.2872   64.309   2.2637 -2.668118 3.217985 
1 1 1    4   20   11 o   13.141   3.1160   1.7791   0.9587   1.7509   1.4764   1.7997   1.2607   13.196   4.5751   13.086   4.2314 0.1100655 6.231923 
1 1 1    4   20   12 o   9.2958   3.1016  -1.4436   1.3831  -2.6838   2.6321  -0.9705   1.6256   9.9034   4.7354   8.6882   4.0069 1.215130 6.203165 
1 1 1    4   20   13 o   11.736   3.1788   1.0803   1.1154   2.5287   1.6824  -0.0558   1.4900   14.317   4.8900   9.1553   4.0628 5.162026 6.357542 
1 1 1    4   20   14 o   7.7709   2.6038  -1.1898   1.0729  -1.6071   1.6655  -0.8939   1.4027   7.8109   3.7426   7.7310   3.6212 0.7996559E-01 5.207666 
1 1 1    4   21    0 o   59.935   1.6773   35.826   2.0052   39.590   2.9472   32.582   2.7361   62.853   2.3445   57.017   2.3994 5.836651 3.354689 
1 1 1    4   21    1 o  129.347   2.5489  167.917   6.5851  163.750   9.0423  172.623   9.6092  127.651   3.5418  131.042   3.6665 -3.390106 5.097756 
1 1 1    4   21    2 o  171.867   3.3283  297.673   11.433  292.338   15.840  303.476   16.520  170.277   4.6512  173.456   4.7621 -3.179276 6.656665 
1 1 1    4   21    3 o  134.797   3.2617  179.760   8.0971  174.380   9.6492  192.565   14.887  131.678   3.6639  137.916   5.3972 -6.238235 6.523363 
1 1 1    4   21    4 o  121.500   2.4235  147.786   5.8697  140.952   7.9211  156.108   8.7415  118.415   3.3446  124.586   3.5082 -6.171272 4.847059 
1 1 1    4   21    5 o  110.866   2.2504  122.922   4.9674  116.466   6.6544  131.048   7.4653  107.616   3.0918  114.116   3.2709 -6.499794 4.500879 
1 1 1    4   21    6 o   96.811   2.0339   94.167   3.9344   91.775   5.4247   96.821   5.7147   95.523   2.8395   98.099   2.9127 -2.576035 4.067775 
1 1 1    4   21    7 o   42.717   2.1900   18.443   1.8099   18.443   2.9598   18.444   2.2874   42.658   3.4692   42.775   2.6737 -0.1170311 4.379959 
1 1 1    4   21    8 o   27.308   2.5291   7.6019   1.3797   8.1239   1.9753   7.1048   1.9278   28.234   3.4981   26.382   3.6536 1.852631 5.058229 
1 1 1    4   21    9 o   20.284   3.0920   4.4390   1.2193   5.0819   1.7727   3.8617   1.6798   21.742   4.2275   18.827   4.5132 2.914932 6.183904 
1 1 1    4   21   10 f   58.483   2.3927   35.354   2.7118   35.029   3.4317   35.895   4.4250   58.381   2.9391   58.586   3.7765 -0.2049637 4.785423 
1 1 1    4   21   11 f   21.509   2.9007   5.1410   1.2027   5.2016   1.7016   5.0806   1.7000   21.649   4.0794   21.370   4.1248 0.2793217 5.801354 
1 1 1    4   21   12 o   35.018   1.9859   12.880   1.3883   13.363   2.0388   12.463   1.8956   35.593   2.8640   34.442   2.7519 1.151188 3.971874 
1 1 1    4   21   13 o   23.035   2.7063   6.1552   1.1982   5.5732   1.7852   6.6323   1.6163   21.559   4.2926   24.511   3.2971 -2.952944 5.412685 
1 1 1    4   21   14 o   9.4498   2.9261   0.1742   1.0804  -0.6711   1.7108   0.7348   1.3933   8.8329   4.0877   10.067   4.1879 -1.233859 5.852146 
1 1 1    4   22    0 o   75.138   1.7911   56.293   2.6780   53.729   3.5796   59.552   4.0358   73.212   2.4447   77.064   2.6185 -3.852066 3.582300 
1 1 1    4   22    1 o   54.379   1.7478   29.647   1.8979   29.623   2.6113   29.673   2.7633   54.360   2.4018   54.398   2.5399 -0.3809738E-01 3.495686 
1 1 1    4   22    2 o  158.684   3.0913  253.244   9.7869  243.520   13.293  264.753   14.462  155.398   4.2772  161.970   4.4643 -6.572723 6.182610 
1 1 1    4   22    3 o   61.571   2.5606   38.032   3.1532   38.032   3.1532  ?   ?    61.571   2.5606  ?   ?       ?      ? 
1 1 1    4   22    4 o   40.605   2.0007   16.481   1.6032   13.046   2.1823   20.509   2.3629   36.018   3.0294   45.193   2.6143 -9.175159 4.001472 
1 1 1    4   22    5 o   17.035   3.7205   2.8975   1.4403   1.8700   2.0421   3.9146   2.0316   14.804   5.3558   19.265   5.1656 -4.460979 7.440989 
1 1 1    4   22    6 o   90.681   1.9561   82.777   3.5430   80.502   4.8635   85.351   5.1717   89.368   2.7211   91.995   2.8109 -2.627647 3.912190 
1 1 1    4   22    7 o   77.970   1.8433   61.138   2.8664   57.740   3.8809   65.217   4.2520   75.609   2.5664   80.330   2.6465 -4.721260 3.686563 
1 1 1    4   22    8 o   8.1700   2.7338  -1.9767   1.2066  -1.2094   1.6028  -2.9803   1.8330   8.5784   3.9648   7.7616   3.7651 0.8168097 5.467641 
1 1 1    4   22    9 o   38.068   2.8511   14.259   1.9273   13.315   2.2277   17.069   3.8433   36.033   3.0911   40.103   4.7917 -4.069965 5.702233 
1 1 1    4   22   10 o   37.192   1.8525   14.245   1.3727   13.241   1.9774   15.179   1.9072   35.872   2.7562   38.513   2.4760 -2.641079 3.705025 
1 1 1    4   22   11 o   35.196   1.8535   12.819   1.3010   11.551   1.7907   14.238   1.8933   33.324   2.6869   37.067   2.5539 -3.742794 3.706979 
1 1 1    4   22   12 o   13.434   3.4070   2.1169   1.1986   1.3749   1.7660   2.7509   1.6322   12.008   4.8208   14.860   4.8156 -2.852593 6.813920 
1 1 1    4   22   13 o   16.173   3.3357   3.3010   1.1345   4.0713   1.7771   2.7710   1.4740   17.605   4.8807   14.741   4.5481 2.864123 6.671320 
1 1 1    4   23    0 o   82.888   1.8860   67.941   3.0906   62.817   4.0210   75.339   4.8315   79.137   2.5405   86.639   2.7883 -7.502373 3.772079 
1 1 1    4   23    1 o  160.173   3.1217  255.455   9.8876  236.450   12.875  282.775   15.437  153.086   4.2052  167.260   4.6147 -14.17462 6.243371 
1 1 1    4   23    2 o   12.483   3.5014   0.3958   1.4301   1.9363   1.9578  -1.3668   2.0941   14.815   5.2554   10.151   4.6282 4.664406 7.002795 
1 1 1    4   23    3 o   78.917   2.2430   62.441   3.3305   63.404   5.8113   61.970   4.0642   79.282   3.6649   78.551   2.5870 0.7317352 4.486017 
1 1 1    4   23    4 o   91.306   1.9587   83.705   3.5708   81.181   4.8836   86.605   5.2344   89.840   2.7179   92.772   2.8211 -2.931740 3.917363 
1 1 1    4   23    5 o   61.210   1.6824   37.644   2.0572   36.544   2.8269   38.883   2.9993   60.266   2.3454   62.154   2.4128 -1.887291 3.364889 
1 1 1    4   23    6 o   74.309   1.7754   55.540   2.6321   52.926   3.5741   58.638   3.8909   72.417   2.4677   76.201   2.5531 -3.783401 3.550723 
1 1 1    4   23    7 o   93.785   2.9615   88.687   5.4118   80.795   6.8046  102.270   8.9274   88.527   3.8433   99.043   4.5068 -10.51653 5.922998 
1 1 1    4   23    8 o   11.843   3.3727   0.7635   1.2233   0.5068   1.6556   1.0721   1.8155   11.148   4.5960   12.538   4.9374 -1.389249 6.745462 
1 1 1    4   23    9 o   19.537   3.1245   4.1964   1.1978   3.4058   1.6453   5.0879   1.7471   17.488   4.6303   21.586   4.1966 -4.098705 6.249090 
1 1 1    4   23   10 o   41.798   1.7383   18.097   1.4487   16.931   2.0804   19.195   2.0186   40.423   2.5733   43.172   2.3378 -2.749386 3.476688 
1 1 1    4   23   11 o   8.7094   2.8564  -1.1285   1.2020  -1.8696   1.7374  -0.4480   1.6648   8.0775   3.8588   9.3413   4.2127 -1.263741 5.712862 
1 1 1    4   23   12 o   16.438   3.4463   3.5114   1.2555   2.6047   1.8322   4.3141   1.7238   14.344   5.0845   18.533   4.6536 -4.188652 6.892585 
1 1 1    4   23   13 o   9.1627   2.9244  -0.1735   1.1374  -0.4854   1.7729   0.0446   1.4827   9.1825   4.2142   9.1430   4.0557 0.3947926E-01 5.848794 
1 1 1    4   24    0 o   23.231   3.3158   5.6798   1.4663   5.7725   1.9076   5.5459   2.2924   23.546   4.2021   22.917   5.1304 0.6290150 6.631631 
1 1 1    4   24    1 o   26.003   2.9949   6.8528   1.5144   5.9354   2.0235   8.0209   2.2834   23.839   4.4102   28.168   4.0532 -4.328522 5.989846 
1 1 1    4   24    2 o   67.324   1.7376   45.468   2.3363   44.448   3.2051   46.625   3.4128   66.525   2.4090   68.123   2.5049 -1.597916 3.475295 
1 1 1    4   24    3 o   82.648   1.8949   68.738   3.1308   68.018   4.3534   69.510   4.5058   82.206   2.6479   83.090   2.7114 -0.8837814 3.789838 
1 1 1    4   24    4 f   35.859   2.1253   12.832   1.5135   11.091   2.0184   15.069   2.2876   33.111   3.0480   38.606   2.9628 -5.495636 4.250657 
1 1 1    4   24    5 o   54.253   2.3191   0.0000   0.0000  ?   ?    29.677   2.5163  ?   ?    54.253   2.3191      ?      ? 
1 1 1    4   24    6 o   42.162   3.0772   17.694   2.3130   16.790   2.6875   20.278   4.5426   40.511   3.3170   43.813   5.1841 -3.301666 6.154437 
1 1 1    4   24    7 o   12.702   3.1156  -0.8825   1.3718  -4.7907   1.8563   3.8206   2.0363   6.7523   3.3687   18.652   5.2421 -11.90007 6.231189 
1 1 1    4   24    8 o   25.637   2.5692   6.7358   1.3045   5.9059   1.7077   7.8984   2.0212   23.790   3.5892   27.484   3.6770 -3.693621 5.138373 
1 1 1    4   24    9 o   20.462   3.1211   4.7307   1.2398   4.5623   1.7162   4.9145   1.7930   20.084   4.3935   20.841   4.4343 -0.7570877 6.242232 
1 1 1    4   24   10 o   24.886   2.4887   6.7567   1.2276   6.2499   1.8092   7.1892   1.6712   23.860   3.7913   25.911   3.2248 -2.051584 4.977312 
1 1 1    4   24   11 o   21.177   3.2395   5.3813   1.3787   3.5731   1.8852   7.4606   2.0216   16.730   5.1399   25.624   3.9446 -8.894619 6.479072 
1 1 1    4   24   12 o   12.027   3.3578   1.5458   1.2002   1.2503   1.7649   1.8001   1.6370   11.579   4.7546   12.475   4.7425 -0.8966188 6.715509 
1 1 1    4   25    0 o   56.352   1.7669   31.889   1.9778   31.580   2.6418   32.283   2.9835   56.058   2.3563   56.645   2.6335 -0.5866432 3.533712 
1 1 1    4   25    1 o   36.843   2.2586   13.579   1.6521   12.668   2.1827   14.800   2.5281   35.424   3.0809   38.262   3.3036 -2.837860 4.517295 
1 1 1    4   25    2 o   90.866   1.9924   82.842   3.6010   78.744   4.8026   88.104   5.4422   88.345   2.7181   93.387   2.9138 -5.041878 3.984780 
1 1 1    4   25    3 o   41.754   1.8703   17.577   1.5601   16.896   2.1446   18.342   2.2736   40.900   2.6217   42.607   2.6681 -1.706985 3.740590 
1 1 1    4   25    4 o   23.546   4.6645   5.8228   2.1531   5.3069   2.5844   6.9934   3.8928   22.044   5.7880   25.049   7.3163 -3.005640 9.328972 
1 1 1    4   25    5 f   21.107   3.1388   4.7736   1.2774   4.4006   1.7095   5.2452   1.9222   20.182   4.3590   22.032   4.5176 -1.850540 6.277693 
1 1 1    4   25    6 o   39.554   1.8870   15.867   1.4873   15.422   2.0076   16.408   2.2142   38.963   2.5763   40.144   2.7578 -1.180946 3.773920 
1 1 1    4   25    7 o   16.767   3.2562   2.4792   1.2932   0.3433   1.6662   5.7146   2.0508   10.793   4.5397   22.742   4.6693 -11.94880 6.512382 
1 1 1    4   25    8 o   40.321   1.8150   16.132   1.4326   13.903   1.8126   19.843   2.3384   36.790   2.4635   43.853   2.6661 -7.062950 3.630013 
1 1 1    4   25    9 o   10.444   3.1495   0.0317   1.2321   1.2122   1.6915  -1.3022   1.7982   12.066   4.7614   8.8220   4.1240 3.244379 6.299085 
1 1 1    4   25   10 o   28.556   2.3716   9.0087   1.3318   7.1454   1.8483   11.021   1.9208   25.218   3.6648   31.893   3.0112 -6.675838 4.743194 
1 1 1    4   25   11 o   9.2800   3.1939  -2.4468   1.4739   0.1301   2.9864  -3.2766   1.6947   11.848   5.4510   6.7118   3.3302 5.136474 6.387805 
1 1 1    4   25   12 o   10.243   3.3846  -0.3372   1.5598  -0.3463   3.0099  -0.3339   1.8238   11.190   5.2526   9.2968   4.2699 1.893009 6.769214 
1 1 1    4   26    0 o   55.345   1.8295   30.938   2.0078   31.031   2.6738   30.819   3.0404   55.475   2.4099   55.216   2.7532 0.2585754 3.658918 
1 1 1    4   26    1 o   22.123   3.0196   4.8229   1.2861   3.6480   1.6217   6.8143   2.1112   18.467   4.4391   25.780   4.0947 -7.312984 6.039261 
1 1 1    4   26    2 o   14.756   4.2321   0.6493   2.1841   2.7989   2.5247  -5.7432   4.3538   17.039   5.9757   12.473   5.9945 4.565743 8.464190 
1 1 1    4   26    3 o   42.497   2.0005   17.593   1.6507   15.431   2.0562   21.513   2.7684   39.018   2.6350   45.975   3.0108 -6.957607 4.000980 
1 1 1    4   26    4 o   35.829   2.1074   13.004   1.5031   11.521   2.0270   14.817   2.2404   33.568   3.0191   38.090   2.9409 -4.521236 4.214759 
1 1 1    4   26    5 o   12.717   3.5387   1.1190   1.3188   1.3926   1.7236   0.7327   2.0482   12.960   4.8839   12.474   5.1221 0.4855862 7.077326 
1 1 1    4   26    6 o   25.342   3.5180   6.9018   1.6509   7.5968   2.8957   6.5672   2.0095   25.732   5.7699   24.952   4.0268 0.7807178 7.036091 
1 1 1    4   26    7 o   13.874   3.6815   0.2566   1.8674  -5.6009   2.9799   4.0444   2.3963   9.1744   4.5193   18.575   5.8128 -9.400123 7.362961 
1 1 1    4   26    8 o   13.447   3.9407   1.1339   1.8058  -0.5923   2.9354   2.1850   2.2905   12.213   5.5444   14.681   5.6014 -2.467737 7.881366 
1 1 1    4   26    9 o   19.040   4.4009   4.5709   1.8263   6.0619   3.2460   3.8804   2.2091   20.650   6.7923   17.430   5.5978 3.220156 8.801741 
1 1 1    4   26   10 o   10.031   3.2619  -0.7595   1.4367  -1.6143   1.8017   0.7331   2.3808   8.2351   3.9330   11.827   5.2050 -3.591588 6.523787 
1 1 1    4   26   11 o   11.729   3.8234  -0.6785   2.2525   1.5401   2.7884  -4.8458   3.8216   13.157   5.7115   10.301   5.0845 2.856503 7.646769 
1 1 1    4   27    0 o   24.594   2.7898   6.2247   1.3063   4.4454   1.7411   8.5162   1.9759   20.333   4.4056   28.855   3.4237 -8.522739 5.579518 
1 1 1    4   27    1 o   25.041   2.8433   6.4430   1.4078   6.1576   1.8405   6.8454   2.1855   24.431   3.7667   25.650   4.2601 -1.218971 5.686549 
1 1 1    4   27    2 o   31.743   2.5516   9.5577   1.5481   7.6165   1.8818   13.622   2.7228   27.201   3.4591   36.285   3.7519 -9.084169 5.103136 
1 1 1    4   27    3 o   8.6965   2.9308  -2.8497   1.4081  -4.0448   1.8632  -1.2582   2.1502   7.1724   3.5428   10.221   4.6699 -3.048218 5.861670 
1 1 1    4   27    4 o   35.892   2.6077   13.143   1.8719   13.143   1.8719  ?   ?    35.892   2.6077  ?   ?       ?      ? 
1 1 1    4   27    5 o   30.603   2.8932   9.6417   1.7708   9.6417   1.7708  ?   ?    30.603   2.8932  ?   ?       ?      ? 
1 1 1    4   27    6 o   11.561   3.3872   0.5328   1.2649  -0.0413   1.6197   1.4302   2.0252   9.9271   4.3314   13.194   5.2088 -3.267280 6.774392 
1 1 1    4   27    7 f   34.631   2.2361   12.173   1.5152   10.384   1.9155   15.165   2.4767   31.426   3.0476   37.836   3.2730 -6.409975 4.472164 
1 1 1    4   27    8 o   12.706   3.5672   1.3228   1.3445   0.7372   1.7443   2.1799   2.1104   11.196   4.6736   14.216   5.3905 -3.019186 7.134423 
1 1 1    4   27    9 o   24.337   3.2073   7.1262   1.5150   7.2137   2.0302   7.0162   2.2759   25.013   4.0583   23.661   4.9676 1.352339 6.414565 
1 1 1    4   27   10 f   15.599   4.5905   3.2160   2.1247   2.9236   2.4133   4.2239   4.4807   14.800   5.7233   16.397   7.1787 -1.596334 9.180992 
1 1 1    4   28    0 o   50.470   1.8157   25.505   1.7943   24.170   2.2881   27.638   2.8915   48.845   2.3422   52.095   2.7752 -3.250259 3.631485 
1 1 1    4   28    1 o   9.9802   3.1369  -0.7389   1.3192   0.4060   1.6518  -2.7551   2.1919   10.951   4.5581   9.0090   4.3110 1.942426 6.273850 
1 1 1    4   28    2 f   30.402   2.8598   8.5089   1.5852   5.8852   1.8924   14.680   2.9022   23.331   4.2094   37.474   3.8724 -14.14215 5.719620 
1 1 1    4   28    3 o   32.222   2.3775   10.541   1.5075   9.5102   1.9336   12.139   2.4074   30.318   3.1888   34.126   3.5273 -3.807795 4.755010 
1 1 1    4   28    4 o   9.2903   3.0278  -1.1515   1.2858  -1.2496   1.6691  -1.0082   2.0166   8.6401   4.0134   9.9405   4.5348 -1.300463 6.055698 
1 1 1    4   28    5 o   30.121   2.3525   9.0903   1.3715   7.6411   1.6976   11.814   2.3274   26.938   3.1509   33.304   3.4942 -6.365705 4.705082 
1 1 1    4   28    6 o   16.636   3.6888   3.2957   1.3703   3.5461   1.8322   2.9777   2.0644   17.300   5.0086   15.972   5.4168 1.328362 7.377512 
1 1 1    4   28    7 o   25.302   2.9536   7.1768   1.4378   5.6213   1.9336   9.1008   2.1505   21.840   4.5741   28.764   3.7381 -6.924026 5.907276 
1 1 1    4   28    8 o   13.570   4.1023   1.3081   2.2036   3.1037   2.5557  -3.8959   4.3507   15.490   5.9149   11.649   5.6859 3.840668 8.204605 
1 1 1    4   28    9 o   14.876   3.8409   2.9834   1.4946   3.2206   2.0717   2.7259   2.1582   15.356   5.4103   14.395   5.4534 0.9603939 7.681862 
1 1 1    4   29    0 o   21.061   3.1776   4.4509   1.3212   2.7971   1.6658   7.2559   2.1695   15.949   4.8179   26.173   4.1445 -10.22381 6.355244 
1 1 1    4   29    1 o   21.195   3.1329   4.4954   1.3190   2.4760   1.6698   7.8463   2.1510   15.133   4.8675   27.258   3.9456 -12.12511 6.265783 
1 1 1    4   29    2 o   56.513   3.2881   33.296   3.7164   33.296   3.7164  ?   ?    56.513   3.2881  ?   ?       ?      ? 
1 1 1    4   29    3 o   41.481   1.9708   17.213   1.5923   15.120   1.9949   20.887   2.6432   38.234   2.6088   44.728   2.9548 -6.494305 3.941681 
1 1 1    4   29    4 o   11.498   3.4417   0.5122   1.3884   1.1497   1.7709  -0.5047   2.2366   12.149   4.8472   10.846   4.8874 1.303930 6.883476 
1 1 1    4   29    5 o   25.884   2.8319   7.1497   1.3934   5.3391   1.7813   10.004   2.2366   21.522   4.2903   30.246   3.6975 -8.723618 5.663749 
1 1 1    4   29    6 o   14.339   4.1108   2.2132   1.6084   2.3373   1.7659   1.6097   3.8959   14.012   4.9892   14.666   6.5346 -0.6540928 8.221519 
1 1 1    4   29    7 o   15.620   3.9808   3.1734   1.6350   4.0506   2.2623   2.2143   2.3657   17.288   5.6705   13.953   5.5887 3.335219 7.961660 
1 1 1    4   29    8 o   11.782   3.5642   0.5334   1.5043  -0.8050   1.9111   2.7132   2.4389   9.1743   4.2742   14.390   5.7049 -5.215672 7.128495 
1 1 1    4   29    9 o   11.159   3.4383   0.8205   1.4927  -0.3647   2.1279   1.9688   2.0944   9.7550   4.5314   12.563   5.1726 -2.807659 6.876689 
1 1 1    4   30    0 o   22.629   3.3752   6.1676   1.4590   7.1676   1.8511   4.5277   2.3706   25.916   3.5714   19.343   5.7283 6.573208 6.750404 
1 1 1    4   30    1 o   28.300   2.6493   8.5166   1.4170   8.2967   1.7351   8.9570   2.4554   28.081   3.0894   28.519   4.3048 -0.4380798 5.298610 
1 1 1    4   30    2 o   16.988   3.6232   2.7537   1.7379  -1.2959   2.5250   6.3992   2.3957   10.741   4.9688   23.236   5.2747 -12.49478 7.246488 
1 1 1    4   30    3 o   35.707   2.2912   13.560   1.5802   13.357   1.9900   13.906   2.5999   35.645   2.7914   35.770   3.6341 -0.1250305 4.582472 
1 1 1    4   30    5 o   36.855   4.1913   18.193   2.7097   19.167   3.3172   16.239   4.6973   40.835   4.0618   32.875   7.3328 7.959110 8.382601 
1 1 1    4   30    6 o   12.361   3.7202   1.2594   1.5937   1.0223   2.0859   1.5919   2.4701   11.753   5.0167   12.970   5.4947 -1.216652 7.440371 
1 1 1    4   30    7 o   11.457   3.5289   0.7954   1.5176   0.5886   2.1581   0.9976   2.1344   11.217   4.9447   11.697   5.0362 -0.4803829 7.057860 
1 1 1    4   30    8 o   18.596   3.9345   5.2213   1.5760   5.2969   2.2464   5.1481   2.2116   18.713   5.5832   18.479   5.5453 0.2342110 7.869062 
1 1 1    4   31    0 o   14.112   3.8198   2.0488   1.4504   1.8537   1.7907   2.4210   2.4733   13.307   4.9854   14.917   5.7887 -1.609376 7.639589 
1 1 1    4   31    1 o   9.5861   3.1618  -1.1519   1.4378  -0.4909   1.7287  -2.6355   2.5898   9.4591   4.2778   9.7132   4.6571 -0.2540846 6.323651 
1 1 1    4   31    2 o   11.959   3.9838  -1.9917   2.0689  -3.1130   2.3957   1.2975   4.1032   8.8711   4.3036   15.048   6.7054 -6.176682 7.967642 
1 1 1    4   31    3 o   14.079   4.1752   2.0465   2.0371   3.0291   2.2930  -1.6335   4.4374   15.326   5.6612   12.831   6.1384 2.495184 8.350422 
1 1 1    4   31    4 o   18.363   4.0549   4.6484   1.6742   5.1033   2.1922   4.0118   2.5934   19.704   5.4032   17.023   6.0477 2.680523 8.109843 
1 1 1    4   31    5 o   26.929   2.9521   8.6679   1.5877   8.6870   2.1950   8.6470   2.2993   27.088   4.0515   26.770   4.2946 0.3182449 5.904109 
1 1 1    4   31    6 o   15.386   3.9901   3.2245   1.6117   3.3565   2.1363   3.0500   2.4555   15.710   5.4980   15.061   5.7842 0.6493282 7.980299 
1 1 1    4   32    1 o   9.0094   3.1391  -4.9640   2.0687  -2.3319   2.7271  -8.5313   3.1749   9.9366   4.7678   8.0823   4.0846 1.854362 6.278203 
1 1 1    4   32    2 o   10.688   3.5816  -2.3586   2.0826  -4.9387   2.8264   0.7061   3.0805   8.6303   4.2847   12.747   5.7404 -4.116221 7.163156 
1 1 1    4   32    3 o   13.020   4.0784   1.0734   2.2115   2.9029   3.0415  -0.9788   3.2213   14.722   6.1600   11.319   5.3468 3.403922 8.156861 
1 1 1    4   32    4 o   15.049   4.3512   3.0398   2.0926   2.3304   2.9394   3.7690   2.9799   14.105   5.9857   15.993   6.3169 -1.888069 8.702407 
1 1 1    4   32    5 o   21.672   4.5131   7.5574   2.2384   5.2512   3.3265   9.4658   3.0260   17.667   6.7476   25.678   5.9953 -8.011120 9.026261 
1 1 1    4   33    0 o   14.290   3.9327   2.6575   1.7069   3.6649   2.2356   1.2496   2.6429   16.052   5.6237   12.527   5.4988 3.524351 7.865300 
1 1 1    4   33    1 o   20.144   4.2293   6.0630   1.8126   6.2665   2.1776   5.6040   3.2708   21.856   5.0747   18.432   6.7673 3.423235 8.458659 
1 1 1    4   33    2 o   17.324   4.1989   4.3092   1.7431   4.1597   2.2871   4.5164   2.6926   17.199   5.7014   17.449   6.1659 -0.2505569 8.397891 
1 1 1    4   33    3 o   19.426   4.1028   5.4698   1.6988   5.3701   2.1962   5.6181   2.6804   19.684   5.4128   19.168   6.1670 0.5154343 8.205548 
1 1 1    4   34    0 o   21.006   3.9210   6.7048   1.7211   7.6807   2.2490   5.3253   2.6739   24.040   4.8476   17.971   6.1642 6.068518 7.841979 
1 1 1    5    0    0 o  113.054   3.0834  128.227   6.9604  128.227   6.9604  ?   ?   113.054   3.0834  ?   ?  0.000000 0.000000 
1 1 1    5    0    1 o   38.950   1.5815   15.250   1.2276   15.250   1.2276  ?   ?    38.950   1.5815  ?   ?  0.000000 0.000000 
1 1 1    5    0    3 o   65.176   1.9437   42.613   2.5287   42.613   2.5287  ?   ?    65.176   1.9437  ?   ?  0.000000 0.000000 
1 1 1    5    0    4 o   60.577   1.8634   36.816   2.2528   36.816   2.2528  ?   ?    60.577   1.8634  ?   ?  0.000000 0.000000 
1 1 1    5    0    6 o  117.739   3.2471  139.098   7.6334  139.098   7.6334  ?   ?   117.739   3.2471  ?   ?  0.000000 0.000000 
1 1 1    5    0    8 o   22.088   2.9324   5.1378   1.2595   5.1378   1.2595  ?   ?    22.088   2.9324  ?   ?  0.000000 0.000000 
1 1 1    5    0    9 f   9.0680   4.7198   1.2098   1.1015   1.2098   1.1015  ?   ?    9.0680   4.7198  ?   ?  0.000000 0.000000 
1 1 1    5    0   10 o   43.450   1.9556   19.008   1.6920   19.008   1.6920  ?   ?    43.450   1.9556  ?   ?  0.000000 0.000000 
1 1 1    5    0   13 o   8.4735   4.6664   1.0315   1.1268   1.0315   1.1268  ?   ?    8.4735   4.6664  ?   ?  0.000000 0.000000 
1 1 1    5    0   14 o   32.660   2.0094   10.838   1.3022   10.838   1.3022  ?   ?    32.660   2.0094  ?   ?  0.000000 0.000000 
1 1 1    5    0   16 o   10.986   5.1561   1.9040   1.2616   1.9040   1.2616  ?   ?    10.986   5.1561  ?   ?  0.000000 0.000000 
1 1 1    5    0   17 o   31.576   2.5505   10.518   1.5902   10.518   1.5902  ?   ?    31.576   2.5505  ?   ?  0.000000 0.000000 
1 1 1    5    1    0 o   42.771   1.2139   18.558   0.9240   17.750   1.7517   18.869   1.0876   42.111   2.0799   43.431   1.2521 -1.320683 2.427732 
1 1 1    5    1    1 o  171.004   3.7019  302.123   11.474  274.443   20.798  314.234   13.757  165.008   6.3019  176.999   3.8861 -11.99054 7.403778 
1 1 1    5    1    2 f  185.516   4.1154  342.294   12.980  354.928   26.884  338.454   14.822  187.377   7.1738  183.655   4.0352 3.722351 8.230835 
1 1 1    5    1    3 o  138.065   2.6458  190.135   7.2710  203.095   10.947  179.904   9.7263  142.234   3.8483  133.896   3.6320 8.338394 5.291574 
1 1 1    5    1    4 o  162.847   3.1214  265.337   10.133  253.284   13.682  279.981   15.081  158.786   4.3083  166.907   4.5179 -8.120865 6.242806 
1 1 1    5    1    5 o   97.951   2.7471   96.138   5.3816   96.138   5.3816  ?   ?    97.951   2.7471  ?   ?       ?      ? 
1 1 1    5    1    6 o   82.919   2.0747   67.429   3.1774   65.213   3.7915   72.657   5.8237   80.706   2.3489   85.131   3.4204 -4.424828 4.149302 
1 1 1    5    1    8 o  116.190   2.2537  135.052   5.2286  130.259   7.1512  140.556   7.6640  113.985   3.1369  118.395   3.2366 -4.409973 4.507327 
1 1 1    5    1    9 o   57.235   1.3534   32.788   1.5491   32.423   2.1680   33.170   2.2141   56.910   1.9048   57.561   1.9232 -0.6512947 2.706871 
1 1 1    5    1   11 o   49.448   1.9058   24.493   1.8848   24.493   1.8848  ?   ?    49.448   1.9058  ?   ?       ?      ? 
1 1 1    5    1   13 o   36.043   1.3930   13.033   1.0026   14.075   1.4565   12.096   1.3821   37.410   1.9467   34.676   1.9929 2.734428 2.785937 
1 1 1    5    1   14 o   40.007   1.8293   0.0000   0.0000  ?   ?    16.135   1.4637  ?   ?    40.007   1.8293      ?      ? 
1 1 1    5    1   15 f   42.994   1.2786   18.512   1.0915   20.467   1.6706   17.056   1.4419   44.937   1.8588   41.051   1.7562 3.885838 2.557248 
1 1 1    5    1   16 o   8.3759   2.6268  -0.4134   0.9171  -1.2712   1.3300   0.3642   1.2662   7.3131   3.4487   9.4387   3.9632 -2.125603 5.253601 
1 1 1    5    1   17 o   9.5005   2.6995   0.6347   0.8269   1.2730   1.1347  -0.0881   1.2074   10.814   3.9844   8.1874   3.6432 2.626126 5.398927 
1 1 1    5    2    0 o  180.192   3.9304  332.288   12.587  314.701   23.827  339.096   14.825  176.553   6.7478  183.831   4.0323 -7.278275 7.860804 
1 1 1    5    2    1 o  144.162   3.1319  213.764   8.1377  196.618   14.946  220.988   9.7019  139.824   5.3446  148.499   3.2667 -8.675095 6.263816 
1 1 1    5    2    2 o   89.437   2.0010   81.464   3.1878   77.174   6.0186   83.136   3.7582   87.737   3.4299   91.137   2.0619 -3.399818 4.001939 
1 1 1    5    2    3 o   68.105   1.5507   48.629   2.0014   38.247   3.1810   55.431   2.5748   61.789   2.5741   74.422   1.7299 -12.63300 3.101394 
1 1 1    5    2    4 o  177.371   3.8632  324.244   12.335  299.569   22.716  334.562   14.689  172.185   6.5964  182.557   4.0232 -10.37158 7.726489 
1 1 1    5    2    5 o   65.253   1.4114   42.540   1.8400   40.769   2.5327   44.519   2.6775   63.818   1.9843   66.688   2.0075 -2.869389 2.822699 
1 1 1    5    2    6 o  140.046   3.8200  196.755   10.700  196.755   10.700  ?   ?   140.046   3.8200  ?   ?       ?      ? 
1 1 1    5    2    7 o   96.124   3.7648   0.0000   0.0000  ?   ?    92.677   7.2378  ?   ?    96.124   3.7648      ?      ? 
1 1 1    5    2    8 o   86.093   1.7410   73.336   2.9731   67.601   3.9113   81.185   4.5755   82.159   2.3803   90.026   2.5412 -7.867752 3.481903 
1 1 1    5    2    9 o  113.751   2.2147  128.542   5.0020  120.110   6.6109  139.832   7.6500  109.442   3.0203  118.061   3.2398 -8.619202 4.429307 
1 1 1    5    2   10 o  146.912   2.8291  217.062   8.3090  213.293   11.548  221.108   11.964  145.598   3.9658  148.225   4.0358 -2.627380 5.658224 
1 1 1    5    2   13 o   59.186   1.9533   0.0000   0.0000  ?   ?    35.231   2.3121  ?   ?    59.186   1.9533      ?      ? 
1 1 1    5    2   14 o   30.083   1.4644   9.1351   0.8747   9.2067   1.3207   9.0791   1.1674   30.170   2.1887   29.996   1.9460 0.1741161 2.928714 
1 1 1    5    2   16 o   9.4200   2.5667   0.6971   0.6971   0.9932   0.9469   0.3468   1.0299   10.128   3.6487   8.7119   3.6109 1.416183 5.133393 
1 1 1    5    2   17 o   14.855   3.8294   2.6590   1.1446   2.6590   1.1446  ?   ?    14.855   3.8294  ?   ?       ?      ? 
1 1 1    5    3    2 o   15.021   2.1921   2.3435   0.6377   1.9749   0.8868   2.7381   0.9175   13.761   3.2668   16.281   2.9239 -2.520382 4.384231 
1 1 1    5    3    3 o  169.184   3.2300  287.884   10.929  287.905   15.459  287.864   15.453  169.190   4.5686  169.178   4.5671 0.1176453E-01 6.459927 
1 1 1    5    3    4 o  147.690   2.8342  216.829   8.3096  235.803   12.721  202.706   10.975  153.252   4.1503  142.128   3.8609 11.12318 5.668437 
1 1 1    5    3    6 o   89.449   2.5536   80.127   4.5683   80.127   4.5683  ?   ?    89.449   2.5536  ?   ?       ?      ? 
1 1 1    5    3    8 o   27.854   1.5850   7.7323   0.8780   8.0997   1.3255   7.4450   1.1720   28.440   2.3303   27.269   2.1490 1.170671 3.169926 
1 1 1    5    3   10 o  108.882   2.1350  118.885   4.6470  116.420   6.4480  121.550   6.7031  107.711   2.9932  110.053   3.0454 -2.341301 4.270085 
1 1 1    5    3   11 o  132.171   2.5630  175.515   6.7666  180.856   9.8686  170.775   9.2959  134.053   3.6809  130.289   3.5674 3.764267 5.125944 
1 1 1    5    3   13 o   19.927   2.2291   4.1211   0.8544   3.8746   1.2991   4.3091   1.1342   19.215   3.5109   20.639   2.7477 -1.424597 4.458260 
1 1 1    5    3   14 o   43.434   1.2876   18.955   1.1114   19.526   1.6795   18.510   1.4824   43.997   1.9086   42.871   1.7289 1.126335 2.575224 
1 1 1    5    3   16 f   18.597   2.8282   3.6364   1.0519   3.6364   1.0519  ?   ?    18.597   2.8282  ?   ?       ?      ? 
1 1 1    5    3   17 o   8.2081   2.5247  -0.0225   0.7811   0.6359   1.1960  -0.5121   1.0314   9.4491   3.9023   6.9671   3.2045 2.481936 5.049421 
1 1 1    5    4    0 o  200.179   3.8127  403.030   15.264  401.445   21.484  404.646   21.690  199.785   5.3767  200.573   5.4071 -0.7882690 7.625321 
1 1 1    5    4    1 o  138.754   2.6625  192.711   7.3778  186.549   10.109  199.733   10.792  136.391   3.7060  141.116   3.8237 -4.724335 5.324944 
1 1 1    5    4    2 o  136.133   2.6062  185.739   7.0901  190.380   10.279  181.526   9.7927  137.748   3.7310  134.518   3.6399 3.230438 5.212460 
1 1 1    5    4    3 o  161.175   3.0807  260.224   9.9032  249.350   13.418  273.234   14.677  157.509   4.2594  164.841   4.4519 -7.332336 6.161312 
1 1 1    5    4    5 o  177.346   4.8106  317.245   17.040  308.017   23.381  327.698   24.885  174.629   6.6946  180.063   6.9101 -5.433899 9.621190 
1 1 1    5    4    6 o  144.299   3.4339  204.081   9.0406  196.939   10.684  222.085   16.964  140.109   3.8129  148.489   5.7121 -8.379700 6.867718 
1 1 1    5    4    7 o  127.283   3.4885  162.602   8.8690  167.593   12.944  158.186   12.176  129.110   5.0127  125.455   4.8529 3.654701 6.976980 
1 1 1    5    4    8 o   90.805   2.1273   80.672   3.2747   78.989   3.7252   86.396   6.8696   88.825   2.0969   92.784   3.7019 -3.959442 4.254542 
1 1 1    5    4    9 o   65.064   2.0881   42.394   2.7172   42.394   2.7172  ?   ?    65.064   2.0881  ?   ?       ?      ? 
1 1 1    5    4   10 o   32.778   1.5755   10.788   1.0297   10.398   1.4990   11.137   1.4170   32.212   2.3268   33.344   2.1248 -1.131664 3.151024 
1 1 1    5    4   12 o   41.274   1.4261   17.007   1.1704   17.852   1.7692   16.348   1.5606   42.177   2.0973   40.372   1.9328 1.804775 2.852122 
1 1 1    5    4   13 o   53.247   1.3545   28.149   1.4278   31.023   2.2176   26.113   1.8661   55.526   1.9969   50.968   1.8306 4.557869 2.709018 
1 1 1    5    4   14 f   28.068   1.6880   7.9993   0.9196   5.6464   1.2555   10.722   1.3506   23.560   2.6645   32.576   2.0730 -9.015491 3.375921 
1 1 1    5    4   15 o   14.215   2.1514   1.6208   0.8145   4.7959   1.2241  -0.9015   1.0910   21.506   2.8460   6.9240   3.2272 14.58157 4.302879 
1 1 1    5    4   16 o   24.517   2.4026   6.2469   1.1781   6.2469   1.1781  ?   ?    24.517   2.4026  ?   ?       ?      ? 
1 1 1    5    4   17 o   9.0290   2.6685   0.1793   0.8716   1.2331   1.2440  -0.8370   1.2217   10.843   4.1307   7.2147   3.3794 3.628508 5.336927 
1 1 1    5    5    0 o  107.272   2.0733  114.269   4.4188  107.117   5.8563  123.723   6.7332  103.414   2.8315  111.129   3.0295 -7.714645 4.146686 
1 1 1    5    5    1 o  140.538   2.6867  197.987   7.5476  194.010   10.466  202.297   10.894  139.073   3.7628  142.003   3.8360 -2.930267 5.373415 
1 1 1    5    5    2 o  183.485   3.5031  337.146   12.806  357.070   19.153  321.040   17.220  188.332   5.0848  178.638   4.8199 9.693893 7.006227 
1 1 1    5    5    3 o  152.932   2.9400  232.738   8.9267  252.851   13.656  217.732   11.796  158.621   4.3047  147.242   4.0055 11.37851 5.879983 
1 1 1    5    5    4 o   63.066   1.3771   39.775   1.7348   40.533   2.5256   39.099   2.3871   63.633   1.9845   62.500   1.9097 1.133347 2.754121 
1 1 1    5    5    5 o   45.517   2.4855   20.745   2.2626   20.745   2.2626  ?   ?    45.517   2.4855  ?   ?       ?      ? 
1 1 1    5    5    7 o   58.315   1.6700   34.216   1.8281   34.549   2.2349   33.543   3.1780   58.757   1.9018   57.872   2.7457 0.8844070 3.339980 
1 1 1    5    5    8 o   59.608   1.4131   35.429   1.6813   32.787   2.2999   38.461   2.4639   57.230   2.0093   61.985   1.9875 -4.754410 2.826261 
1 1 1    5    5    9 o   20.693   2.8023   4.8473   1.0264   5.5626   1.2414   3.3017   1.8248   23.557   2.6350   17.830   4.9467 5.727350 5.604691 
1 1 1    5    5   10 o   55.823   1.6033   31.183   1.6071   31.132   1.8931   31.315   3.0406   55.765   1.6974   55.881   2.7206 -0.1153908 3.206677 
1 1 1    5    5   12 o   47.701   1.3898   22.797   1.3225   23.294   1.9501   22.373   1.7994   48.177   2.0239   47.225   1.9052 0.9524117 2.779562 
1 1 1    5    5   13 o   51.827   1.9016   0.0000   0.0000  ?   ?    27.018   1.9711  ?   ?    51.827   1.9016      ?      ? 
1 1 1    5    5   14 o   29.310   2.2893   9.5138   1.0991   7.5751   2.2196   10.144   1.2652   26.935   4.1203   31.685   1.9964 -4.750425 4.578505 
1 1 1    5    5   15 o   25.162   3.6550   6.7582   1.8393   6.7582   1.8393  ?   ?    25.162   3.6550  ?   ?       ?      ? 
1 1 1    5    5   16 o   26.906   1.6146   7.5329   0.8683   7.7218   1.2543   7.3591   1.2033   27.220   2.3040   26.592   2.2626 0.6279449 3.229189 
1 1 1    5    5   17 o   9.7795   2.8466   0.7062   0.8996   0.5997   1.2752   0.8117   1.2693   9.5789   3.9970   9.9800   4.0541 -0.4011574 5.693162 
1 1 1    5    6    0 o  191.976   3.6574  369.430   14.007  354.683   19.007  386.955   20.721  187.820   5.0599  196.131   5.2824 -8.311005 7.314870 
1 1 1    5    6    1 o  145.232   2.7843  211.676   8.0866  209.535   11.333  213.896   11.543  144.487   3.9217  145.978   3.9535 -1.491333 5.568646 
1 1 1    5    6    2 o   35.723   1.2410   12.565   0.8776   15.404   1.3318   10.386   1.1668   39.233   1.6973   32.212   1.8111 7.020367 2.482099 
1 1 1    5    6    3 o  118.275   2.2853  140.054   5.4007  136.248   7.4425  144.287   7.8492  116.583   3.1919  119.966   3.2714 -3.382973 4.570614 
1 1 1    5    6    4 o  106.424   2.9299  112.487   6.1816  123.374   9.5339  104.591   8.1197  110.796   4.3024  102.051   3.9783 8.745140 5.859830 
1 1 1    5    6    5 o  154.064   2.9568  238.128   9.1080  234.303   12.691  242.190   13.079  152.793   4.1529  155.336   4.2100 -2.542358 5.913609 
1 1 1    5    6    6 o  171.169   6.5669   0.0000   0.0000  ?   ?   295.454   22.481  ?   ?   171.169   6.5669      ?      ? 
1 1 1    5    6    7 o   79.290   1.6404   62.865   2.5991   64.611   3.7733   61.288   3.5852   80.335   2.3485   78.245   2.2910 2.090439 3.280888 
1 1 1    5    6    9 o   70.549   1.5277   49.866   2.1549   49.354   3.0764   50.360   3.0195   70.192   2.1914   70.907   2.1292 -0.7152176 3.055440 
1 1 1    5    6   10 o   49.719   1.7978   24.122   1.7432   22.022   2.1949   27.710   2.8688   46.876   2.3412   52.562   2.7290 -5.685810 3.595668 
1 1 1    5    6   11 o  124.352   3.0154  153.294   6.9310  148.653   8.2835  164.127   12.656  121.510   3.4086  127.193   4.9752 -5.682884 6.030793 
1 1 1    5    6   12 o   46.512   1.7043   21.929   1.5571   22.747   2.0417   20.791   2.4071   47.585   2.1453   45.439   2.6487 2.145741 3.408563 
1 1 1    5    6   13 o   29.655   1.6282   8.8504   0.9614   9.1476   1.4378   8.6100   1.2931   30.093   2.3889   29.216   2.2129 0.8769417 3.256372 
1 1 1    5    6   14 o   15.277   3.1546   0.0000   0.0000  ?   ?    2.4848   0.9310  ?   ?    15.277   3.1546      ?      ? 
1 1 1    5    6   15 o   28.596   2.0560   8.1300   1.0570   9.5462   2.0575   7.6222   1.2321   29.957   3.4340   27.234   2.2620 2.722704 4.112092 
1 1 1    5    6   16 o   34.191   1.7963   12.740   1.1110   11.449   1.9943   13.320   1.3378   32.455   3.0725   35.928   1.8619 -3.472633 3.592577 
1 1 1    5    6   17 o   9.5803   2.6989   0.7826   0.7667   0.3500   1.3519   0.9877   0.9309   9.3333   4.0131   9.8274   3.6100 -0.4941416 5.397856 
1 1 1    5    7    0 o  158.997   3.0355  252.654   9.6152  240.589   12.929  267.584   14.382  154.789   4.1764  163.205   4.4062 -8.415253 6.070992 
1 1 1    5    7    1 o  160.770   3.0706  259.687   9.8707  263.502   14.151  256.072   13.775  161.915   4.3700  159.626   4.3148 2.288986 6.141165 
1 1 1    5    7    2 o   92.018   1.8218   84.410   3.3406   89.551   4.9876   80.228   4.4988   94.542   2.6378   89.493   2.5135 5.048706 3.643555 
1 1 1    5    7    3 o  165.913   3.8990  276.753   12.167  278.775   21.203  275.760   14.856  166.162   6.3802  165.664   4.4837 0.4980316 7.798088 
1 1 1    5    7    4 o   49.428   1.5366   25.138   1.4679   27.786   1.9125   21.342   2.2899   52.692   1.8148   46.164   2.4801 6.528225 3.073196 
1 1 1    5    7    5 o  190.128   5.1616  365.543   19.619  371.948   28.243  359.570   27.274  191.717   7.3657  188.540   7.2330 3.177170 10.32326 
1 1 1    5    7    6 o  127.758   3.0264  163.385   7.2764  162.505   8.8846  165.179   12.681  127.317   3.4892  128.198   4.9458 -0.8810349 6.052713 
1 1 1    5    7    7 o   85.419   1.7404   73.072   2.9732   72.885   4.2178   73.256   4.1917   85.310   2.4721   85.528   2.4505 -0.2180099 3.480788 
1 1 1    5    7    8 o   55.357   2.0808   30.682   2.3038   30.682   2.3038  ?   ?    55.357   2.0808  ?   ?       ?      ? 
1 1 1    5    7    9 o   63.462   1.5002   40.373   1.9026   38.743   2.7028   41.975   2.6787   62.188   2.1731   64.736   2.0689 -2.548008 3.000474 
1 1 1    5    7   11 o   18.131   3.2638   3.3660   1.1466   3.1409   1.4202   3.7876   1.9433   17.287   4.1534   18.976   5.0358 -1.689337 6.527639 
1 1 1    5    7   12 f   55.910   1.7733   31.542   1.9591   31.870   2.5860   31.099   3.0013   56.285   2.2972   55.536   2.7021 0.7490387 3.546649 
1 1 1    5    7   13 o   39.391   1.8113   15.644   1.4226   14.728   1.9223   16.753   2.1153   38.131   2.5206   40.651   2.6019 -2.519985 3.622586 
1 1 1    5    7   14 f   17.517   5.0006   3.4131   1.8390   3.4131   1.8390  ?   ?    17.517   5.0006  ?   ?       ?      ? 
1 1 1    5    7   15 o   15.172   3.6243   2.6003   1.3079   2.4594   1.9037   2.7262   1.8000   14.896   5.1923   15.447   5.0580 -0.5508509 7.248658 
1 1 1    5    7   16 o   21.318   2.6450   5.2773   0.9610   4.9108   1.8334   5.4161   1.1284   19.986   4.6668   22.650   2.4910 -2.663588 5.290016 
1 1 1    5    7   17 o   12.195   2.6578   1.7865   0.8073   0.4824   1.3068   2.5915   1.0267   9.4667   4.0029   14.923   3.4974 -5.456682 5.315547 
1 1 1    5    8    0 o  115.720   2.2288  134.167   5.1553  131.482   7.1456  137.083   7.4449  114.516   3.1199  116.923   3.1837 -2.407326 4.457544 
1 1 1    5    8    1 o  202.148   3.8620  412.038   15.614  412.207   22.091  411.869   22.072  202.189   5.4630  202.107   5.4604 0.8189392E-01 7.724019 
1 1 1    5    8    2 o   56.390   1.8889   0.0000   0.0000  ?   ?    31.825   2.1303  ?   ?    56.390   1.8889      ?      ? 
1 1 1    5    8    3 o  119.935   3.2905  144.556   7.8873  141.352   10.908  148.067   11.418  118.551   4.6005  121.318   4.7060 -2.767067 6.581053 
1 1 1    5    8    4 o   52.227   1.8414   26.994   1.9033   29.468   2.9573   25.244   2.4867   54.242   2.7260   50.211   2.4762 4.030895 3.682781 
1 1 1    5    8    5 o  119.704   3.2871  141.384   7.7658  129.099   10.044  159.640   12.245  113.381   4.4295  126.028   4.8579 -12.64640 6.574157 
1 1 1    5    8    6 o  173.742   3.3246  302.962   11.543  295.470   15.930  311.244   16.748  171.493   4.6446  175.991   4.7582 -4.498032 6.649238 
1 1 1    5    8    7 o   83.222   1.7184   69.190   2.8558   66.290   3.9080   72.513   4.1836   81.357   2.4018   85.087   2.4584 -3.730064 3.436895 
1 1 1    5    8    8 o  110.557   2.1777  122.536   4.8143  120.358   6.7233  124.828   6.8968  109.550   3.0686  111.564   3.0910 -2.013634 4.355499 
1 1 1    5    8    9 o   85.769   1.7884   73.184   3.0493   78.746   4.6275   68.914   4.0541   88.620   2.6108   82.917   2.4446 5.702805 3.576701 
1 1 1    5    8   11 o   56.743   1.5063   32.322   1.7069   31.697   2.4678   32.896   2.3635   56.211   2.1951   57.275   2.0633 -1.063789 3.012614 
1 1 1    5    8   12 o   34.430   1.8278   12.157   1.2038   12.695   1.5168   11.242   1.9786   35.523   2.1349   33.337   2.9675 2.186401 3.655680 
1 1 1    5    8   13 o   26.886   2.7075   7.3540   1.4559   7.3540   1.4559  ?   ?    26.886   2.7075  ?   ?       ?      ? 
1 1 1    5    8   14 o   20.436   2.4602   4.3662   0.9467   4.2409   1.1864   4.5859   1.5707   20.300   2.9222   20.573   3.9586 -0.2735100 4.920358 
1 1 1    5    8   15 o   13.554   5.1528   1.7808   1.9325   1.7808   1.9325  ?   ?    13.554   5.1528  ?   ?       ?      ? 
1 1 1    5    8   16 o   14.518   3.1079   2.5151   0.9344   2.4925   1.7282   2.5244   1.1107   14.309   4.9511   14.726   3.7581 -0.4166965 6.215856 
1 1 1    5    8   17 o   9.8539   2.7767   0.8582   0.8321   0.4119   1.3383   1.1394   1.0624   9.3398   4.0035   10.368   3.8487 -1.028279 5.553467 
1 1 1    5    9    0 o  152.714   2.9266  230.684   8.8308  212.445   11.467  257.271   13.844  145.443   3.9419  159.984   4.3268 -14.54076 5.853160 
1 1 1    5    9    1 o  187.102   3.5781  348.587   13.279  325.565   17.483  379.976   20.415  179.922   4.8586  194.283   5.2539 -14.36127 7.156119 
1 1 1    5    9    2 o  134.818   5.2056   0.0000   0.0000  ?   ?   183.003   14.036  ?   ?   134.818   5.2056      ?      ? 
1 1 1    5    9    3 o  103.906   2.8919  103.402   5.8058   90.511   7.1728  127.892   9.8866   94.978   3.7761  112.834   4.3810 -17.85629 5.783776 
1 1 1    5    9    4 o   13.727   2.9442   1.8838   0.8534   1.8735   1.0625   1.9024   1.4327   13.483   3.7857   13.971   4.5101 -0.4889593 5.888382 
1 1 1    5    9    5 o  111.616   2.1863  124.799   4.8802  123.588   6.8545  126.045   6.9497  111.067   3.0858  112.165   3.0980 -1.097763 4.372570 
1 1 1    5    9    6 o   88.004   1.8060   77.514   3.1779   79.051   4.5568   76.059   4.4342   88.852   2.5642   87.155   2.5438 1.697060 3.611977 
1 1 1    5    9    7 o   28.945   2.5940   8.3926   1.5016   8.3926   1.5016  ?   ?    28.945   2.5940  ?   ?       ?      ? 
1 1 1    5    9   10 o   48.492   1.5260   23.515   1.4749   24.161   2.1905   22.980   1.9948   49.096   2.2308   47.888   2.0827 1.207245 3.051925 
1 1 1    5    9   11 f   49.683   1.4909   24.755   1.4755   24.863   2.1897   24.665   1.9968   49.774   2.1996   49.591   2.0133 0.1837120 2.981896 
1 1 1    5    9   12 f   34.950   3.2506   12.405   2.2722   12.405   2.2722  ?   ?    34.950   3.2506  ?   ?       ?      ? 
1 1 1    5    9   13 o   32.648   1.8647   10.903   1.1456   11.033   1.4060   10.648   1.9761   33.033   2.1282   32.262   3.0625 0.7705650 3.729388 
1 1 1    5    9   14 o   31.397   1.7236   9.9854   1.0520   9.7172   1.3313   10.431   1.7165   30.914   2.1533   31.881   2.6920 -0.9675560 3.447242 
1 1 1    5    9   15 o   12.341   4.6045   1.5082   1.5245   1.5082   1.5245  ?   ?    12.341   4.6045  ?   ?       ?      ? 
1 1 1    5    9   16 f   29.354   1.9642   9.8305   1.0620   7.2162   1.7134   11.462   1.3534   25.511   3.3581   33.196   2.0385 -7.685381 3.928415 
1 1 1    5    9   17 o   14.246   2.7254   2.6963   0.8597   1.4887   1.3569   3.5062   1.1112   11.251   4.3059   17.240   3.3421 -5.988723 5.450768 
1 1 1    5   10    0 o  183.982   4.2405  347.145   15.274  306.965   23.292  377.463   20.232  174.296   6.6816  193.667   5.2235 -19.37056 8.481071 
1 1 1    5   10    2 o   79.213   2.2958   60.673   3.5540   53.007   4.4807   73.678   5.8360   72.717   3.0809   85.708   3.4046 -12.99077 4.591660 
1 1 1    5   10    4 o  137.746   2.6536  190.135   7.3049  185.747   10.094  194.958   10.584  136.085   3.7089  139.408   3.7962 -3.323288 5.307211 
1 1 1    5   10    5 o   56.235   1.4082   31.569   1.5816   29.493   2.1777   33.886   2.3007   54.284   2.0058   58.187   1.9770 -3.902576 2.816361 
1 1 1    5   10    6 o   24.061   2.0836   5.8032   1.0017   5.7641   1.4455   5.8393   1.3894   23.982   3.0137   24.140   2.8779 -0.1581783 4.167109 
1 1 1    5   10    7 o  146.983   2.8301  216.442   8.3030  208.442   11.320  225.758   12.216  144.063   3.9288  149.903   4.0745 -5.840134 5.660153 
1 1 1    5   10    8 o  128.164   2.5042  164.701   6.4092  170.397   9.3801  159.713   8.7778  130.229   3.6014  126.100   3.4805 4.129265 5.008375 
1 1 1    5   10    9 f   76.682   1.6894   58.886   2.5895   56.186   3.6094   61.749   3.7171   74.871   2.4105   78.493   2.3678 -3.622116 3.378868 
1 1 1    5   10   10 o   17.174   3.2456   3.0258   1.1376   3.7079   1.7182   2.4934   1.5180   18.776   4.6046   15.573   4.5752 3.202612 6.491139 
1 1 1    5   10   11 o   54.334   2.0859   29.729   2.2661   30.294   3.2522   29.196   3.1594   54.834   2.9655   53.835   2.9343 0.9991417 4.171899 
1 1 1    5   10   12 o   11.919   3.2148   1.0060   1.0540   1.3937   1.6351   0.7304   1.3787   12.927   4.7795   10.911   4.3008 2.015827 6.429651 
1 1 1    5   10   13 f   23.671   2.1538   5.6139   0.9916   5.2680   1.2474   6.2074   1.6342   22.749   2.7417   24.593   3.3224 -1.843803 4.307595 
1 1 1    5   10   14 o   10.650   2.9734   0.7919   0.9322   0.9607   1.2131   0.5483   1.4568   10.781   4.0872   10.519   4.3197 0.2616625 5.946837 
1 1 1    5   10   15 o   15.753   4.5463   2.9137   1.5120   2.9137   1.5120  ?   ?    15.753   4.5463  ?   ?       ?      ? 
1 1 1    5   10   16 o   10.851   2.9882   0.8896   0.9403   0.1752   1.1810   2.1265   1.5540   8.5615   3.7168   13.141   4.6802 -4.579589 5.976486 
1 1 1    5   11    1 o   37.979   1.2865   14.458   0.9743   14.745   1.3351   14.131   1.4250   38.384   1.7391   37.575   1.8962 0.8095970 2.572946 
1 1 1    5   11    2 o  134.996   2.5980  182.719   7.0131  184.626   10.038  180.900   9.8021  135.682   3.6992  134.311   3.6490 1.370743 5.196085 
1 1 1    5   11    3 o  223.183   4.2616  502.056   19.021  497.475   26.666  506.802   27.139  222.154   6.0016  224.212   6.0520 -2.057892 8.523272 
1 1 1    5   11    4 o   72.843   1.5788   53.078   2.2992   51.813   3.1992   54.430   3.3066   71.946   2.2233   73.740   2.2421 -1.793900 3.157526 
1 1 1    5   11    5 o  175.041   4.7587  307.780   16.659  307.780   16.659  ?   ?   175.041   4.7587  ?   ?       ?      ? 
1 1 1    5   11    6 o   99.445   1.9854   98.833   3.9419   94.825   5.3849  103.461   5.7860   97.282   2.7677  101.609   2.8472 -4.327477 3.970737 
1 1 1    5   11    7 o   83.370   1.7451   69.254   2.8994   65.345   3.9035   74.065   4.3303   80.763   2.4166   85.977   2.5183 -5.213654 3.490265 
1 1 1    5   11    8 o   67.713   1.5802   45.811   2.1368   43.581   2.9253   48.362   3.1287   65.952   2.2177   69.474   2.2517 -3.521103 3.160476 
1 1 1    5   11   10 o   59.183   2.9463   35.214   3.4874   35.214   3.4874  ?   ?    59.183   2.9463  ?   ?       ?      ? 
1 1 1    5   11   11 o   38.140   2.2066   0.0000   0.0000  ?   ?    14.623   1.6832  ?   ?    38.140   2.2066      ?      ? 
1 1 1    5   11   12 o   36.160   1.6386   13.121   1.1703   13.698   1.8197   12.714   1.5282   36.810   2.4717   35.510   2.1518 1.300411 3.277151 
1 1 1    5   11   13 o   53.818   1.4805   29.321   1.5926   28.073   2.2446   30.586   2.2600   52.653   2.1315   54.983   2.0552 -2.329746 2.960913 
1 1 1    5   11   14 o   9.9917   2.9495   0.4321   0.9699   0.6490   1.2237   0.0656   1.5908   10.012   4.0157   9.9713   4.3211 0.4089737E-01 5.898912 
1 1 1    5   11   15 o   16.783   4.6161   3.3622   1.5971   3.3622   1.5971  ?   ?    16.783   4.6161  ?   ?       ?      ? 
1 1 1    5   11   16 o   12.332   3.1499   1.5762   1.0094   0.8044   1.2882   2.8035   1.6246   9.9787   4.0739   14.686   4.8052 -4.707557 6.299712 
1 1 1    5   12    0 o  115.202   2.2384  131.726   5.1179  123.248   6.7530  143.167   7.8447  110.899   3.0447  119.505   3.2822 -8.605659 4.476888 
1 1 1    5   12    1 o  120.186   2.3181  144.718   5.5704  142.743   7.7640  146.814   7.9967  119.343   3.2528  121.029   3.3036 -1.685638 4.636245 
1 1 1    5   12    2 o  115.740   2.2480  133.884   5.1933  128.703   7.0787  139.923   7.6424  113.326   3.1232  118.153   3.2341 -4.827133 4.495970 
1 1 1    5   12    3 o  205.568   3.9212  424.955   16.115  417.936   22.413  432.469   23.187  203.822   5.4981  207.314   5.5923 -3.491974 7.842382 
1 1 1    5   12    4 o  203.899   3.8967  416.263   15.824  395.699   21.239  441.921   23.724  198.306   5.3550  209.492   5.6623 -11.18585 7.793417 
1 1 1    5   12    5 o   74.896   1.6296   56.161   2.4407   55.680   3.4233   56.659   3.4808   74.570   2.2953   75.222   2.3137 -0.6519623 3.259121 
1 1 1    5   12    6 o   96.090   1.9526   90.902   3.7084   82.524   4.8162  103.103   5.8122   90.755   2.6534  101.425   2.8652 -10.67064 3.905138 
1 1 1    5   12    7 o   27.771   2.1845   7.8475   1.1804   10.072   1.6863   5.7098   1.6529   31.698   2.6600   23.845   3.4660 7.852865 4.369070 
1 1 1    5   12    8 o   45.699   1.6219   20.941   1.4799   19.487   2.0859   22.415   2.1001   44.097   2.3651   47.301   2.2199 -3.203251 3.243711 
1 1 1    5   12    9 o   44.724   2.1966   20.048   1.9648   20.048   1.9648  ?   ?    44.724   2.1966  ?   ?       ?      ? 
1 1 1    5   12   11 o   71.605   1.6739   51.719   2.3941   49.889   3.4329   53.453   3.3405   70.354   2.4397   72.857   2.2925 -2.502869 3.347802 
1 1 1    5   12   12 o   45.637   1.5225   21.034   1.3834   21.203   2.0596   20.895   1.8674   45.782   2.2494   45.492   2.0524 0.2898026 3.045027 
1 1 1    5   12   13 o   38.131   1.7974   14.493   1.3399   13.273   1.6961   16.518   2.1856   36.106   2.3487   40.156   2.7213 -4.049778 3.594758 
1 1 1    5   12   14 o   11.018   2.9967   0.8790   0.9708   0.1449   1.3471   1.6722   1.4002   9.3632   4.0152   12.672   4.4496 -3.309076 5.993412 
1 1 1    5   12   15 o   21.335   2.9184   4.9101   1.2453   4.9101   1.2453  ?   ?    21.335   2.9184  ?   ?       ?      ? 
1 1 1    5   12   16 o   11.386   3.3888   1.0460   1.2865   0.4035   2.3007   1.3383   1.5518   11.258   5.0186   11.514   4.5551 -0.2561493 6.777593 
1 1 1    5   13    0 o  141.392   2.7145  200.475   7.6742  203.287   11.007  197.815   10.706  142.354   3.8659  140.431   3.8117 1.922684 5.429065 
1 1 1    5   13    1 o   88.125   1.7863   77.662   3.1452   75.438   4.3331   80.138   4.5726   86.795   2.4962   89.455   2.5558 -2.659637 3.572535 
1 1 1    5   13    2 o  162.559   3.1118  264.928   10.107  257.988   13.917  272.670   14.701  160.318   4.3406  164.799   4.4601 -4.481476 6.223625 
1 1 1    5   13    3 f  211.512   4.0399  450.199   17.080  441.048   23.668  460.143   24.672  209.286   5.6544  213.738   5.7715 -4.451767 8.079780 
1 1 1    5   13    4 o  127.388   3.0342  161.454   7.2280  158.868   8.7506  167.005   12.823  125.882   3.4757  128.893   4.9743 -3.011208 6.068336 
1 1 1    5   13    5 o  143.005   2.7654  204.269   7.8793  193.993   10.600  216.958   11.779  139.021   3.8124  146.990   4.0068 -7.969666 5.530713 
1 1 1    5   13    6 o  152.394   2.9456  233.414   8.9765  230.190   12.557  236.783   12.837  151.321   4.1490  153.467   4.1825 -2.145279 5.891295 
1 1 1    5   13    7 o   35.485   2.7039   12.627   1.9189   12.627   1.9189  ?   ?    35.485   2.7039  ?   ?       ?      ? 
1 1 1    5   13    8 o   32.882   2.2930   0.0000   0.0000  ?   ?    10.836   1.5080  ?   ?    32.882   2.2930      ?      ? 
1 1 1    5   13    9 o   72.251   1.6574   52.309   2.3924   53.454   3.4782   51.281   3.2958   72.996   2.3825   71.505   2.3046 1.491257 3.314710 
1 1 1    5   13   10 o   71.278   2.3287   0.0000   0.0000  ?   ?    51.035   3.3198  ?   ?    71.278   2.3287      ?      ? 
1 1 1    5   13   11 o   53.498   1.5607   28.440   1.6409   30.885   2.6151   26.853   2.1073   55.340   2.3628   51.657   2.0397 3.683094 3.121423 
1 1 1    5   13   12 o   20.995   2.7538   4.9884   1.0711   3.4168   1.7024   6.0181   1.3780   17.694   4.7214   24.295   2.8360 -6.600838 5.507671 
1 1 1    5   13   13 o   14.634   3.8432   1.8254   1.2513   2.5603   2.8766   1.6539   1.3896   16.424   6.2742   12.844   4.4401 3.580616 7.686313 
1 1 1    5   13   14 o   13.294   3.0442   1.9390   0.9320   1.5925   1.2963   2.3098   1.3410   12.315   4.2853   14.274   4.3249 -1.959409 6.088389 
1 1 1    5   13   16 o   9.8590   3.2085  -0.3783   1.1761   0.8683   2.5538  -0.7139   1.3250   12.019   5.3281   7.6993   3.5762 4.319319 6.416996 
1 1 1    5   14    0 o  205.174   3.9124  423.364   16.044  414.646   22.220  432.862   23.192  202.983   5.4733  207.365   5.5921 -4.382065 7.824865 
1 1 1    5   14    1 o  276.897   5.2901  775.000   29.294  780.925   41.746  769.252   41.118  277.928   7.5102  275.866   7.4525 2.062042 10.58026 
1 1 1    5   14    2 o  257.666   4.9289  669.919   25.369  651.060   34.862  691.148   36.988  253.857   6.8665  261.475   7.0729 -7.617401 9.857738 
1 1 1    5   14    3 o  108.018   2.1355  116.723   4.6089  113.239   6.3474  120.609   6.7030  106.318   2.9851  109.718   3.0546 -3.400459 4.271005 
1 1 1    5   14    4 o   28.749   2.2053   8.0827   1.2462   6.2792   1.6367   10.570   1.9222   25.023   3.2702   32.475   2.9596 -7.451649 4.410624 
1 1 1    5   14    5 o   89.355   1.8452   79.268   3.2769   73.828   4.3486   86.416   4.9847   85.845   2.5328   92.865   2.6839 -7.019966 3.690310 
1 1 1    5   14    6 f   88.320   1.8586   78.157   3.2812   77.123   4.5548   79.273   4.7309   87.715   2.5963   88.924   2.6601 -1.209251 3.717130 
1 1 1    5   14    7 o  172.359   4.7400  301.255   16.297  289.946   22.113  314.701   24.112  168.897   6.5462  175.821   6.8569 -6.924469 9.479939 
1 1 1    5   14    8 o   42.456   1.7827   17.344   1.4826   22.595   2.3914   14.065   1.8897   47.464   2.5192   37.448   2.5230 10.01577 3.565358 
1 1 1    5   14    9 o   63.942   1.6284   41.019   2.0819   41.262   2.9848   40.788   2.9053   64.125   2.3273   63.760   2.2783 0.3651009 3.256852 
1 1 1    5   14   10 o   21.265   2.9756   4.6589   1.2108   5.6436   1.8782   3.9587   1.5839   23.188   4.2047   19.342   4.2116 3.846043 5.951222 
1 1 1    5   14   11 o   44.033   1.6306   19.732   1.4229   17.120   2.0468   22.176   1.9795   41.156   2.4866   46.910   2.1099 -5.754440 3.261110 
1 1 1    5   14   12 o   24.563   2.3092   6.2732   1.1094   5.7745   1.7181   6.6298   1.4528   23.639   3.6342   25.488   2.8499 -1.849440 4.618373 
1 1 1    5   14   13 o   31.893   5.1618   11.332   3.2924   11.332   3.2924  ?   ?    31.893   5.1618  ?   ?       ?      ? 
1 1 1    5   14   14 o   11.026   3.1583   0.4447   1.2886  -3.8835   2.5622   1.9102   1.4909   8.8631   4.3341   13.188   4.5951 -4.325163 6.316600 
1 1 1    5   14   15 o   8.5809   3.9700  -0.6941   1.6125  -0.6941   1.6125  ?   ?    8.5809   3.9700  ?   ?       ?      ? 
1 1 1    5   15    0 o  125.848   2.4359  157.103   6.0807  146.563   8.0056  171.477   9.3487  120.923   3.3102  130.773   3.5744 -9.849480 4.871722 
1 1 1    5   15    1 o  219.515   4.1900  484.645   18.371  470.324   25.204  500.875   26.832  216.087   5.8320  222.943   6.0177 -6.855835 8.380003 
1 1 1    5   15    2 o  230.677   4.4073  536.242   20.328  543.452   29.157  529.422   28.356  232.172   6.2792  229.183   6.1863 2.989197 8.814664 
1 1 1    5   15    3 o  167.313   3.2129  280.032   10.709  266.396   14.393  296.942   16.028  162.798   4.4204  171.829   4.6639 -9.030319 6.425871 
1 1 1    5   15    4 o   92.283   2.3216   87.079   4.2009   71.140   6.1548  100.981   5.7480   84.190   3.6553  100.376   2.8632 -16.18614 4.643189 
1 1 1    5   15    5 o   41.229   1.6836   17.045   1.3863   16.711   2.0020   17.352   1.9217   40.839   2.4511   41.618   2.3087 -0.7795944 3.367147 
1 1 1    5   15    6 o   75.282   2.4523   56.370   3.6600   52.914   4.8118   61.114   5.6380   72.586   3.3145   77.977   3.6152 -5.390244 4.904665 
1 1 1    5   15    7 o   74.030   2.1561   55.535   3.0101   56.616   3.7066   53.440   5.1584   75.148   2.4662   72.912   3.5374 2.235909 4.312231 
1 1 1    5   15    9 o   63.420   1.6442   40.114   2.0779   35.946   2.8174   45.085   3.0768   59.829   2.3545   67.011   2.2957 -7.182114 3.288483 
1 1 1    5   15   10 o   9.1780   2.9445  -0.9930   1.1901  -1.7990   1.7963  -0.3625   1.5887   8.6784   4.0709   9.6775   4.2555 -0.9990702 5.889096 
1 1 1    5   15   11 o   23.750   2.6348   6.2582   1.1477   4.2548   1.7368   7.8111   1.5292   19.799   4.4889   27.702   2.7601 -7.903122 5.269543 
1 1 1    5   15   12 o   22.923   3.4674   5.6115   1.3702   6.0681   2.8004   5.4678   1.5710   22.894   6.0314   22.951   3.4226 -0.5707932E-01 6.934793 
1 1 1    5   15   13 o   13.446   3.0068   1.6129   0.9781   0.4602   1.2536   3.4069   1.5639   9.6759   3.9955   17.215   4.4943 -7.539430 6.013525 
1 1 1    5   15   14 f   18.773   2.7111   4.0852   0.9808   3.7565   1.4431   4.3674   1.3371   17.866   4.1201   19.679   3.5250 -1.812956 5.422203 
1 1 1    5   15   15 o   13.582   3.8689   2.2470   1.6232   2.5284   2.1893   1.9034   2.4189   14.005   5.4439   13.160   5.4990 0.8453484 7.737868 
1 1 1    5   16    0 o  136.272   2.6262  185.764   7.1439  179.328   9.7451  193.239   10.503  133.734   3.6435  138.810   3.7834 -5.075607 5.252481 
1 1 1    5   16    1 o  192.831   3.6893  374.076   14.222  368.075   19.778  380.501   20.467  191.242   5.1709  194.421   5.2636 -3.179062 7.378575 
1 1 1    5   16    2 o   84.255   1.7884   70.501   2.9912   66.481   3.9526   75.890   4.5758   81.473   2.4257   87.036   2.6287 -5.563278 3.576854 
1 1 1    5   16    3 o   95.492   1.9843   90.711   3.7726   98.445   5.6745   84.586   5.0503   99.108   2.8628   91.875   2.7485 7.232567 3.968588 
1 1 1    5   16    4 o  119.715   2.9144  144.420   6.5871  143.085   11.347  145.099   8.0898  119.190   4.7601  120.241   3.3640 -1.051132 5.828828 
1 1 1    5   16    5 o  128.191   3.5747  165.910   9.1646  166.355   12.916  165.458   13.006  128.371   5.0308  128.012   5.0799 0.3585205 7.149410 
1 1 1    5   16    6 o  132.315   2.6010  175.566   6.8712  169.273   9.3882  182.826   10.084  129.779   3.6170  134.852   3.7389 -5.072388 5.202093 
1 1 1    5   16    7 o   25.462   3.8526   7.1168   1.7765   7.7383   2.1133   5.6194   3.2801   27.724   3.8113   23.200   6.6965 4.523972 7.705168 
1 1 1    5   16    8 o   43.572   1.8627   18.999   1.6000   14.919   2.1840   23.724   2.3505   38.527   2.8344   48.617   2.4174 -10.08966 3.725301 
1 1 1    5   16    9 o   34.690   2.1286   12.285   1.4594   10.547   2.1185   13.854   2.0132   32.299   3.2795   37.081   2.7146 -4.781670 4.257274 
1 1 1    5   16   10 o   17.130   3.6000   3.3761   1.2572   1.1765   2.9087   3.8814   1.3942   15.085   6.1340   19.174   3.7700 -4.088268 7.199931 
1 1 1    5   16   11 o   11.861   3.5806   0.2794   1.3833   0.1717   2.5885   0.3224   1.6366   12.940   5.5581   10.782   4.5155 2.158072 7.161147 
1 1 1    5   16   12 o   22.849   2.6194   5.3485   1.1450   7.2368   1.8082   4.0846   1.4793   26.342   3.4322   19.357   3.9580 6.985474 5.238833 
1 1 1    5   16   13 o   10.767   3.1077   0.5761   1.0574   1.3344   1.6580   0.0563   1.3728   12.259   4.7432   9.2746   4.0165 2.984712 6.215353 
1 1 1    5   16   14 o   18.330   4.1363   4.6253   1.7555   5.4028   2.3397   3.6235   2.6556   20.209   5.5995   16.452   6.0894 3.756376 8.272566 
1 1 1    5   16   15 o   15.036   5.7465   0.0000   0.0000  ?   ?    3.0304   2.4139  ?   ?    15.036   5.7465      ?      ? 
1 1 1    5   17    0 f  207.101   3.9656  431.150   16.387  450.571   24.194  414.688   22.274  211.362   5.7234  202.840   5.4907 8.522141 7.931236 
1 1 1    5   17    1 o  169.913   3.2666  288.440   11.045  272.763   14.758  308.404   16.654  164.725   4.4795  175.100   4.7555 -10.37402 6.533104 
1 1 1    5   17    2 o  168.450   3.2362  285.147   10.894  278.655   15.050  292.293   15.790  166.450   4.5208  170.450   4.6319 -4.000122 6.472433 
1 1 1    5   17    3 o  112.047   3.1657   0.0000   0.0000  ?   ?   125.948   7.0940  ?   ?   112.047   3.1657      ?      ? 
1 1 1    5   17    4 o   43.869   2.6655   21.960   1.9774   25.454   2.3748   14.058   3.5709   50.401   2.3559   37.337   4.7821 13.06413 5.330911 
1 1 1    5   17    5 o   61.701   1.6877   38.094   2.0808   39.535   3.0223   36.795   2.8691   62.807   2.4060   60.594   2.3675 2.213436 3.375441 
1 1 1    5   17    6 o   60.693   1.6535   36.761   2.0004   38.890   2.9803   35.016   2.6985   62.281   2.3927   59.105   2.2828 3.175915 3.306946 
1 1 1    5   17    7 o  101.345   2.6590  102.106   4.9690   99.890   5.9380  107.283   9.0759   99.690   2.9782  103.001   4.4057 -3.311195 5.317930 
1 1 1    5   17    8 o   48.242   2.4873   24.018   2.2942   21.583   3.7411   25.486   2.9044   46.164   4.0520   50.320   2.8859 -4.156376 4.974666 
1 1 1    5   17    9 o   30.308   2.1316   8.9617   1.2682   7.3307   1.6244   11.508   2.0296   26.905   3.0187   33.711   3.0103 -6.806488 4.263178 
1 1 1    5   17   10 o   42.772   1.7420   18.456   1.4838   19.361   2.2228   17.727   1.9927   43.696   2.5434   41.848   2.3809 1.848625 3.483953 
1 1 1    5   17   11 o   35.473   1.7810   12.749   1.2520   13.321   1.9207   12.326   1.6511   36.124   2.6584   34.821   2.3708 1.302906 3.561975 
1 1 1    5   17   12 o   16.648   3.1885   2.9884   1.1055   4.3289   1.7194   2.0435   1.4435   19.555   4.4888   13.741   4.5295 5.813684 6.376967 
1 1 1    5   17   13 o   16.653   4.1310   3.4545   1.7893   4.3353   2.1803   1.6376   3.1315   18.715   5.4784   14.591   6.1845 4.124066 8.262061 
1 1 1    5   17   14 o   15.200   3.2725   2.8948   1.0655   3.1055   1.7079   2.7606   1.3633   15.465   4.9175   14.934   4.3194 0.5311861 6.545097 
1 1 1    5   17   15 o   22.607   4.0704   7.6886   1.9210   5.3317   2.6067   10.490   2.8419   17.960   6.0868   27.254   5.4058 -9.294811 8.140778 
1 1 1    5   18    0 o  191.361   3.6702  368.797   14.041  362.741   19.528  375.280   20.203  189.748   5.1457  192.974   5.2347 -3.226608 7.340304 
1 1 1    5   18    1 f  107.209   2.1525  114.580   4.5969  108.072   6.1740  122.676   6.8862  103.820   2.9734  110.598   3.1132 -6.778450 4.304981 
1 1 1    5   18    2 o   73.442   2.4588   52.732   3.5243   48.118   4.4436   60.558   5.7865   69.247   3.2085   77.637   3.7267 -8.389908 4.917583 
1 1 1    5   18    3 o  113.550   2.2679  129.096   5.1397  124.553   7.0018  134.403   7.5685  111.398   3.1427  115.701   3.2707 -4.303215 4.535848 
1 1 1    5   18    4 o  181.887   4.9988   0.0000   0.0000  ?   ?   334.010   18.184  ?   ?   181.887   4.9988      ?      ? 
1 1 1    5   18    5 o  116.102   3.3034  136.097   7.6667  135.380   11.007  136.773   10.685  115.786   4.7531  116.419   4.5890 -0.6323318 6.606886 
1 1 1    5   18    6 o  136.938   3.8273  188.828   10.406  202.312   15.890  178.702   13.770  141.102   5.6306  132.773   5.1856 8.328537 7.654665 
1 1 1    5   18    7 o   34.874   2.1922   12.215   1.5162   12.443   2.3071   12.041   2.0116   35.147   3.2822   34.602   2.9068 0.5449181 4.384300 
1 1 1    5   18    8 o   14.533   3.6915   1.8540   1.3848   1.2418   2.0777   2.3434   1.8575   13.623   5.3016   15.444   5.1381 -1.821676 7.382908 
1 1 1    5   18    9 o   16.137   3.4891   2.7649   1.2640   1.8189   1.9762   3.4199   1.6444   14.417   5.2634   17.857   4.5819 -3.440647 6.978291 
1 1 1    5   18   10 o   26.649   2.3674   7.2878   1.2452   7.3285   1.9231   7.2584   1.6341   26.656   3.6073   26.641   3.0668 0.1503944E-01 4.734772 
1 1 1    5   18   11 f   27.753   2.2244   8.2607   1.1848   6.4969   1.8142   9.5725   1.5645   24.916   3.6406   30.591   2.5571 -5.674265 4.448879 
1 1 1    5   18   12 o   9.9049   4.5777  -1.1848   2.1364  -1.1848   2.1364  ?   ?    9.9049   4.5777  ?   ?       ?      ? 
1 1 1    5   18   13 o   13.648   3.3289   2.2562   1.1198   1.7684   1.7242   2.6120   1.4727   12.701   4.8559   14.594   4.5549 -1.892799 6.657820 
1 1 1    5   18   14 o   9.0571   2.8630  -0.0551   1.0512   0.0719   1.6284  -0.1459   1.3764   9.5213   4.2340   8.5929   3.8548 0.9284401 5.725921 
1 1 1    5   19    0 o  111.384   4.3256   0.0000   0.0000  ?   ?   124.859   9.6360  ?   ?   111.384   4.3256      ?      ? 
1 1 1    5   19    1 o  110.901   4.4420  123.869   9.8526  123.869   9.8526  ?   ?   110.901   4.4420  ?   ?       ?      ? 
1 1 1    5   19    2 o  187.443   5.1487  358.268   19.290  349.977   26.711  367.306   27.887  185.215   7.2108  189.671   7.3514 -4.456009 10.29748 
1 1 1    5   19    3 o   45.403   1.9370   20.591   1.7444   20.058   2.3094   21.299   2.6618   44.729   2.5815   46.077   2.8884 -1.348537 3.873902 
1 1 1    5   19    4 o  182.647   3.5424  337.088   12.936  342.741   18.569  331.756   18.033  184.122   5.0425  181.173   4.9767 2.949112 7.084827 
1 1 1    5   19    5 o   78.082   1.8041   61.143   2.8170   62.304   4.0240   60.028   3.9448   78.809   2.5530   77.356   2.5498 1.453026 3.608249 
1 1 1    5   19    6 f   33.752   2.2980   11.573   1.5313   10.713   2.3075   12.249   2.0469   32.601   3.5390   34.903   2.9323 -2.302517 4.595951 
1 1 1    5   19    7 o  102.356   2.5952  104.716   4.9692  109.851   8.8314  102.337   6.0111  103.958   4.2476  100.754   2.9830 3.204437 5.190438 
1 1 1    5   19    8 o   50.156   1.7419   25.234   1.7404   27.018   2.6063   23.799   2.3380   51.735   2.5189   48.576   2.4066 3.159920 3.483724 
1 1 1    5   19    9 o   48.385   1.6775   23.706   1.6189   23.807   2.3800   23.618   2.2087   48.459   2.4557   48.311   2.2859 0.1482353 3.354933 
1 1 1    5   19   10 o   7.8807   2.6274  -2.2299   1.1631  -4.5502   1.7893  -0.5320   1.5306   6.6455   3.3143   9.1158   4.0778 -2.470263 5.254814 
1 1 1    5   19   11 o   27.012   3.6438   8.7924   1.8149   10.187   2.2920   6.4487   2.9716   30.995   3.6974   23.029   6.2801 7.966223 7.287698 
1 1 1    5   19   12 o   12.521   3.7566   0.8401   1.3885   1.7780   2.9666   0.5771   1.5712   14.482   6.0729   10.560   4.4234 3.922647 7.513131 
1 1 1    5   19   13 o   15.144   3.3045   2.7388   1.1328   3.8566   1.6973   1.8409   1.5212   17.574   4.7257   12.714   4.6202 4.859927 6.608952 
1 1 1    5   19   14 o   25.388   2.3575   7.2873   1.1636   6.7916   1.8238   7.6276   1.5111   24.290   3.7542   26.487   2.8527 -2.196861 4.715049 
1 1 1    5   20    0 o   61.133   1.6329   37.215   1.9902   34.035   2.6946   41.030   2.9520   58.279   2.3118   63.988   2.3067 -5.709282 3.265764 
1 1 1    5   20    1 o  208.522   4.0173  439.881   16.744  430.423   23.194  450.174   24.197  206.209   5.6239  210.835   5.7382 -4.625931 8.034632 
1 1 1    5   20    2 o   37.211   2.0984   13.883   1.5552   14.017   2.3119   13.773   2.1019   37.369   3.0933   37.054   2.8364 0.3153152 4.196857 
1 1 1    5   20    3 f  156.074   3.7316  244.589   10.885  240.943   13.181  252.411   19.303  154.594   4.2630  157.554   6.1258 -2.959442 7.463128 
1 1 1    5   20    4 o  106.241   2.2045  110.712   4.6089   99.253   5.9088  128.515   7.3651   99.411   2.9719  113.071   3.2568 -13.66021 4.409004 
1 1 1    5   20    5 o   51.765   1.7957   26.718   1.8522   29.211   2.7667   24.693   2.4934   53.936   2.5649   49.594   2.5138 4.341763 3.591357 
1 1 1    5   20    6 o   71.044   1.7998   50.633   2.5476   51.951   3.7910   49.547   3.4401   71.871   2.6374   70.216   2.4497 1.655319 3.599525 
1 1 1    5   20    7 o   95.020   2.4913   91.991   4.4836   91.161   7.6648   92.422   5.5280   94.439   4.0581   95.601   2.8912 -1.161858 4.982674 
1 1 1    5   20    8 o   95.532   2.0472   92.585   3.9101   90.316   5.4440   95.002   5.6196   94.329   2.8857   96.735   2.9047 -2.406281 4.094412 
1 1 1    5   20    9 o   23.327   2.4238   5.7889   1.0695   5.0150   1.6487   6.3511   1.4053   21.688   3.9469   24.967   2.8143 -3.278969 4.847522 
1 1 1    5   20   10 o   9.6074   3.0355  -0.5205   1.1999  -1.0269   1.8219  -0.1324   1.5947   9.3832   4.2920   9.8316   4.2937 -0.4483757 6.070972 
1 1 1    5   20   11 o   27.791   2.2765   8.1613   1.2567   8.1398   1.8863   8.1785   1.6851   27.668   3.4087   27.914   3.0184 -0.2456932 4.553067 
1 1 1    5   20   12 o   14.480   3.9130   2.3996   1.4320   2.3208   3.0659   2.4216   1.6195   14.771   6.1829   14.188   4.7976 0.5830307 7.825929 
1 1 1    5   20   13 o   15.657   3.2550   3.0404   1.1088   4.2379   1.6961   2.1467   1.4652   18.169   4.6483   13.144   4.5578 5.024844 6.510015 
1 1 1    5   21    0 o   72.666   1.7478   52.158   2.5199   46.792   3.3196   59.455   3.8710   68.323   2.4294   77.009   2.5133 -8.686073 3.495524 
1 1 1    5   21    1 o   66.407   1.7247   43.607   2.2738   49.554   3.4801   39.177   3.0037   70.301   2.4751   62.513   2.4025 7.787945 3.449364 
1 1 1    5   21    2 o   94.398   2.0231   89.420   3.8180   88.493   5.3110   90.411   5.4925   93.896   2.8281   94.900   2.8938 -1.003639 4.046290 
1 1 1    5   21    3 o   82.857   3.4975   0.0000   0.0000  ?   ?    69.098   5.7958  ?   ?    82.857   3.4975      ?      ? 
1 1 1    5   21    4 o   56.089   1.7656   31.515   1.9781   33.712   2.8693   29.526   2.7308   57.949   2.4757   54.229   2.5179 3.720501 3.531158 
1 1 1    5   21    5 o  151.867   2.9877  233.887   9.0722  230.793   12.661  237.152   13.006  150.850   4.1965  152.884   4.2537 -2.034470 5.975306 
1 1 1    5   21    6 o   54.845   1.7397   30.231   1.9058   28.431   2.6228   32.244   2.7739   53.118   2.4688   56.571   2.4517 -3.452862 3.479329 
1 1 1    5   21    7 o   34.238   2.4206   12.042   1.6186   11.459   2.5458   12.438   2.0970   33.462   3.8040   35.015   2.9945 -1.552639 4.841194 
1 1 1    5   21    8 o   20.065   4.4117   4.1275   1.8145   3.5802   2.1469   5.4957   3.3946   18.107   5.4695   22.024   6.9237 -3.916159 8.823429 
1 1 1    5   21    9 o   35.174   1.9157   12.652   1.3467   12.001   1.8745   13.346   1.9359   34.231   2.7381   36.117   2.6800 -1.885719 3.831397 
1 1 1    5   21   10 o   19.181   3.1768   4.2298   1.2151   3.1054   1.7430   5.2930   1.6949   16.470   4.9189   21.891   4.0214 -5.421053 6.353510 
1 1 1    5   21   11 o   32.800   2.0774   11.444   1.3508   9.7755   1.9073   13.123   1.9133   30.251   3.1525   35.349   2.7064 -5.097530 4.154816 
1 1 1    5   21   12 o   14.899   3.2697   2.6018   1.2650   0.4637   1.8597   4.4429   1.7257   10.757   4.6670   19.040   4.5808 -8.282650 6.539449 
1 1 1    5   21   13 o   12.131   3.2886   1.6247   1.1094   1.4085   1.8186   1.7529   1.4000   11.970   4.8563   12.292   4.4358 -0.3217039 6.577178 
1 1 1    5   22    0 o  115.325   2.3193  133.388   5.3403  129.091   7.3010  138.331   7.8316  113.342   3.2208  117.307   3.3381 -3.965385 4.638567 
1 1 1    5   22    1 o   48.809   1.8456   23.846   1.7992   22.339   2.4775   25.527   2.6173   47.181   2.6256   50.437   2.5946 -3.256729 3.691262 
1 1 1    5   22    2 o   19.047   3.6628   3.8313   1.4475   3.1006   2.1144   4.4757   1.9857   17.494   5.4573   20.601   4.8869 -3.107264 7.325607 
1 1 1    5   22    3 o   69.539   1.8107   48.401   2.5137   51.483   3.6926   45.740   3.4314   71.592   2.5789   67.485   2.5423 4.106667 3.621375 
1 1 1    5   22    4 o   46.269   1.8845   21.401   1.7362   18.823   2.3616   24.434   2.5613   43.249   2.7303   49.290   2.5982 -6.041126 3.768958 
1 1 1    5   22    5 o   18.650   3.4396   3.7805   1.3909   1.7815   2.0599   5.4557   1.8858   14.556   5.3679   22.745   4.3022 -8.188800 6.879173 
1 1 1    5   22    6 o   9.1950   3.0140  -1.5126   1.3196  -1.3725   1.9179  -1.6385   1.8184   9.4917   4.3675   8.8983   4.1548 0.5933542 6.028039 
1 1 1    5   22    7 o   29.907   3.8544   8.7409   2.0264   7.5906   2.3434   12.152   4.0351   26.945   4.3485   32.870   6.3652 -5.924868 7.708779 
1 1 1    5   22    8 f   13.025   3.4163   1.2949   1.2654   0.0553   1.8380   2.4120   1.7448   10.877   4.6780   15.173   4.9799 -4.296464 6.832522 
1 1 1    5   22    9 o   31.211   2.1373   10.093   1.3326   9.6737   1.8997   10.499   1.8699   30.542   3.1100   31.881   2.9327 -1.338764 4.274660 
1 1 1    5   22   10 o   9.5663   3.0118  -0.3717   1.1705   0.1000   1.7097  -0.7878   1.6058   10.296   4.4711   8.8361   4.0366 1.460351 6.023660 
1 1 1    5   22   11 o   28.982   2.3515   9.2185   1.3360   7.0874   1.8309   11.646   1.9540   25.142   3.6412   32.822   2.9766 -7.680470 4.703007 
1 1 1    5   22   12 o   20.329   3.0248   5.2733   1.2035   3.7589   1.8242   6.4404   1.6015   16.743   5.0386   23.914   3.3483 -7.171040 6.049659 
1 1 1    5   23    0 o   75.776   1.7953   57.347   2.7094   54.533   3.6371   60.857   4.0613   73.706   2.4673   77.845   2.6086 -4.139229 3.590578 
1 1 1    5   23    1 o   34.416   2.2695   11.888   1.5585   13.095   2.2698   10.810   2.1436   36.069   3.1464   32.763   3.2715 3.306347 4.539002 
1 1 1    5   23    2 o   52.239   1.7855   27.335   1.8619   29.821   2.7134   25.123   2.5595   54.480   2.4902   49.998   2.5596 4.482166 3.571095 
1 1 1    5   23    3 o   83.982   2.3710   72.174   3.8132   68.139   6.2878   74.522   4.7957   81.962   3.8358   86.002   2.7882 -4.039558 4.742090 
1 1 1    5   23    4 o   64.784   1.7383   42.272   2.2513   43.761   3.2366   40.877   3.1335   65.888   2.4561   63.679   2.4604 2.209229 3.476526 
1 1 1    5   23    5 o   16.663   4.6358   2.0331   2.1725   2.5761   2.5594   0.6334   4.1094   16.695   6.0002   16.631   7.0684 0.6389999E-01 9.271677 
1 1 1    5   23    6 o   21.803   3.0910   5.0781   1.3209   3.9409   1.8446   6.2752   1.8925   18.978   4.8430   24.627   3.8422 -5.649559 6.181987 
1 1 1    5   23    7 o   57.500   1.7169   32.774   1.9509   28.270   2.5367   39.295   3.0523   52.786   2.4028   62.214   2.4531 -9.428482 3.433821 
1 1 1    5   23    8 o   12.171   3.4066   0.8963   1.2791  -0.0411   1.8319   1.7880   1.7867   10.634   4.6229   13.708   5.0047 -3.074348 6.813126 
1 1 1    5   23    9 o   26.786   2.4530   7.5842   1.3087   8.4140   1.9594   6.9160   1.7583   28.088   3.4879   25.483   3.4501 2.605839 4.905964 
1 1 1    5   23   10 o   14.387   3.5615   2.3345   1.2673   2.3256   1.8246   2.3429   1.7616   14.384   5.0764   14.389   4.9967 -0.5603790E-02 7.123015 
1 1 1    5   23   11 o   11.151   3.3443   0.7206   1.3295  -0.1217   1.9463   1.4575   1.8204   10.123   4.5605   12.180   4.8926 -2.057574 6.688515 
1 1 1    5   23   12 o   11.099   3.4590   0.6148   1.3707   0.0134   2.7936   0.8055   1.5730   11.621   5.3153   10.576   4.4280 1.044801 6.918025 
1 1 1    5   24    0 o   56.406   1.7563   31.715   1.9705   29.547   2.6243   34.516   2.9835   54.223   2.4199   58.590   2.5461 -4.367043 3.512607 
1 1 1    5   24    1 o   54.835   1.8019   30.265   1.9758   29.597   2.7946   30.932   2.7938   54.226   2.5768   55.444   2.5195 -1.217968 3.603862 
1 1 1    5   24    2 o   18.765   3.7732   3.7106   1.4757   4.0457   2.2265   3.4481   1.9707   19.479   5.4838   18.051   5.1842 1.427971 7.546349 
1 1 1    5   24    3 o   11.669   3.4349   0.3213   1.3464  -0.3504   1.9515   0.9314   1.8599   10.809   4.7349   12.530   4.9775 -1.720984 6.869824 
1 1 1    5   24    4 o   17.443   4.6179   2.5794   2.2798   3.9918   2.7410  -0.5904   4.1063   19.438   6.2347   15.448   6.8140 3.989964 9.235878 
1 1 1    5   24    5 o   72.301   1.7926   52.270   2.5567   48.491   3.3066   57.886   4.0315   69.163   2.3904   75.440   2.6720 -6.276390 3.585222 
1 1 1    5   24    6 f   67.178   1.7395   44.928   2.3078   40.546   2.9890   51.395   3.6312   63.239   2.3633   71.117   2.5530 -7.878532 3.478906 
1 1 1    5   24    7 o   22.198   3.1957   5.2734   1.4054   2.9800   1.8761   8.2064   2.1216   16.439   5.1431   27.956   3.7945 -11.51753 6.391347 
1 1 1    5   24    8 o   15.376   3.4993   2.5636   1.3051   1.2455   1.8419   3.8926   1.8495   12.484   4.9552   18.268   4.9424 -5.783842 6.998639 
1 1 1    5   24    9 o   13.226   3.8877   1.4274   1.5711   0.1547   3.3543   1.7850   1.7781   13.291   5.9876   13.162   4.9605 0.1292925 7.775492 
1 1 1    5   24   10 o   23.113   4.2473   7.2189   1.8997   7.4606   3.3853   7.1078   2.2951   22.282   6.8962   23.944   4.9598 -1.662748 8.494558 
1 1 1    5   24   11 o   9.9291   3.1056  -0.0651   1.2693  -1.2071   1.7810   1.1140   1.8096   8.4701   3.9933   11.388   4.7573 -2.917955 6.211166 
1 1 1    5   25    0 o   34.250   2.3210   11.792   1.5817   10.810   2.1108   13.050   2.3887   32.645   3.2330   35.854   3.3311 -3.208317 4.642034 
1 1 1    5   25    1 o   76.324   2.5798   0.0000   0.0000  ?   ?    58.832   3.9380  ?   ?    76.324   2.5798      ?      ? 
1 1 1    5   25    2 o  111.943   3.3859  129.635   7.5518  127.366   10.208  132.379   11.223  111.016   4.5977  112.870   4.9718 -1.854851 6.771864 
1 1 1    5   25    3 o   33.694   2.5392   11.654   1.6333   7.5114   2.2109   16.630   2.4231   26.964   4.0997   40.423   2.9972 -13.45898 5.078501 
1 1 1    5   25    4 o   23.428   3.1335   5.9110   1.4138   5.6977   1.9648   6.1401   2.0359   22.982   4.4330   23.874   4.4299 -0.8929253 6.267035 
1 1 1    5   25    5 o   24.609   3.6219   7.0927   1.6251   5.2172   2.8939   7.9567   1.9641   21.460   6.3211   27.758   3.5379 -6.297960 7.243786 
1 1 1    5   25    6 o   28.522   3.5746   9.0620   1.8553   8.6984   3.2182   9.2430   2.2707   27.386   6.0380   29.658   3.8282 -2.271730 7.149268 
1 1 1    5   25    7 o   23.473   3.3070   7.7995   2.0639  -3.1996   3.5895   13.232   2.5226   11.661   5.5649   35.285   3.5745 -23.62451 6.613988 
1 1 1    5   25    8 o   17.798   3.6567   3.7731   1.3930   3.0393   1.9179   4.5923   2.0265   16.042   5.2210   19.554   5.1212 -3.511698 7.313376 
1 1 1    5   25    9 o   10.183   3.2527  -0.2947   1.4172   0.4329   2.0657  -0.9418   1.9480   11.079   4.8622   9.2861   4.3221 1.792924 6.505479 
1 1 1    5   25   10 o   17.023   3.6461   3.7938   1.3951   5.3842   2.0994   2.5363   1.8669   20.032   5.1968   14.015   5.1158 6.017661 7.292297 
1 1 1    5   25   11 o   15.840   4.6842   3.4317   2.4855   1.2752   3.1718   6.8634   4.0011   12.873   5.8096   18.808   7.3494 -5.934220 9.368306 
1 1 1    5   26    0 o   29.299   4.0213   8.8314   2.3564   8.8314   2.3564  ?   ?    29.299   4.0213  ?   ?       ?      ? 
1 1 1    5   26    1 o   31.919   2.2867   10.174   1.4428   8.5399   1.8887   12.465   2.2360   28.904   3.2672   34.935   3.2002 -6.031713 4.573372 
1 1 1    5   26    2 o   43.037   2.7691   18.869   2.3835   18.869   2.3835  ?   ?    43.037   2.7691  ?   ?       ?      ? 
1 1 1    5   26    3 o   56.601   2.4584   32.498   2.7830   32.498   2.7830  ?   ?    56.601   2.4584  ?   ?       ?      ? 
1 1 1    5   26    4 o   13.077   3.5905   1.1896   1.3624   0.5156   1.8393   2.0091   2.0281   11.560   4.8105   14.595   5.3317 -3.034994 7.181014 
1 1 1    5   26    5 o   31.081   2.2860   9.9298   1.4125   8.5747   1.9076   11.574   2.1016   28.723   3.3207   33.438   3.1425 -4.714060 4.571929 
1 1 1    5   26    6 o   10.399   3.2030  -0.1736   1.2812  -1.0367   1.7810   0.7523   1.8445   9.1191   4.2012   11.679   4.8361 -2.560398 6.406077 
1 1 1    5   26    7 o   10.719   3.3293  -0.5972   1.4694  -2.3458   2.0558   1.2295   2.1012   8.6513   4.1483   12.786   5.2086 -4.134672 6.658680 
1 1 1    5   26    8 o   20.001   3.6561   5.0510   1.4781   4.6293   2.0929   5.4705   2.0877   19.037   5.3029   20.966   5.0347 -1.928879 7.312290 
1 1 1    5   26    9 o   16.171   4.3470   3.6276   1.8308   3.6249   2.1021   3.6359   3.7257   16.347   5.4660   15.995   6.7608 0.3526163 8.694041 
1 1 1    5   26   10 o   18.405   3.7675   4.5607   1.4656   4.8490   2.1171   4.2954   2.0310   18.952   5.3512   17.857   5.3049 1.095114 7.535060 
1 1 1    5   27    0 o   66.492   1.7478   42.103   2.2260   35.943   2.7129   54.795   3.8942   59.581   2.2767   73.404   2.6526 -13.82259 3.495614 
1 1 1    5   27    1 o   77.570   1.8255   59.798   2.7870   54.094   3.5763   68.619   4.4474   73.024   2.4487   82.116   2.7080 -9.091904 3.650947 
1 1 1    5   27    2 o   40.155   2.2650   16.191   1.7286   15.343   2.1127   17.910   3.0068   38.760   2.7253   41.550   3.6184 -2.789272 4.529914 
1 1 1    5   27    3 o   9.6906   3.1389  -1.2391   1.4045  -0.4922   1.9230  -2.0930   2.0562   10.317   4.5941   9.0640   4.2784 1.253126 6.277798 
1 1 1    5   27    4 o   41.674   1.9053   17.487   1.5695   15.549   2.0385   20.308   2.4597   38.927   2.6183   44.421   2.7686 -5.493515 3.810578 
1 1 1    5   27    5 o   14.465   3.6496   2.0664   1.3205   1.3992   1.6791   3.1480   2.1378   12.469   4.7847   16.461   5.5122 -3.992210 7.299183 
1 1 1    5   27    6 o   52.885   1.8041   28.290   1.8694   25.393   2.3727   33.032   3.0355   49.533   2.3951   56.238   2.6988 -6.705036 3.608281 
1 1 1    5   27    7 o   18.734   3.7826   4.4067   1.4986   3.5512   2.0283   5.4352   2.2241   16.751   5.3621   20.716   5.3365 -3.964369 7.565112 
1 1 1    5   27    8 o   15.476   4.6023   2.7284   2.1410   2.2147   2.4523   4.3755   4.3910   13.953   5.6479   17.000   7.2681 -3.046984 9.204608 
1 1 1    5   27    9 o   10.342   3.3183  -0.1420   1.4984   0.1980   2.1052  -0.4910   2.1332   10.682   4.7803   10.001   4.6037 0.6810141 6.636641 
1 1 1    5   28    0 o   38.049   2.0306   14.642   1.5259   13.512   1.9791   16.299   2.3961   36.317   2.7248   39.782   3.0116 -3.465405 4.061283 
1 1 1    5   28    1 o   11.491   3.3949   0.3738   1.2914  -0.1556   1.6763   1.1469   2.0257   10.048   4.3951   12.933   5.1752 -2.884839 6.789717 
1 1 1    5   28    2 o   20.934   3.2934   3.7057   1.5291   0.7253   1.8733   9.6545   2.6466   11.874   4.8909   29.995   4.4118 -18.12179 6.586719 
1 1 1    5   28    3 o   27.700   2.7429   7.9458   1.4823   7.0396   1.8641   9.5041   2.4444   25.743   3.6205   29.656   4.1213 -3.912889 5.485735 
1 1 1    5   28    4 o   13.500   3.6667   1.7211   1.3832   1.7249   1.8370   1.7161   2.1021   13.336   5.0372   13.664   5.3296 -0.3288956 7.333409 
1 1 1    5   28    5 o   11.788   3.5209   0.6847   1.3862   0.2851   1.7540   1.3496   2.2624   10.530   4.5497   13.047   5.3746 -2.516893 7.041803 
1 1 1    5   28    6 o   15.710   4.4931   1.6257   1.6856   0.6102   1.8378   7.0057   4.2301   10.953   4.6930   20.467   7.6634 -9.513955 8.986196 
1 1 1    5   28    7 o   15.414   3.8850   2.9688   1.5895   1.5787   2.2168   4.4397   2.2803   12.820   5.3046   18.008   5.6774 -5.187992 7.769931 
1 1 1    5   28    8 o   18.084   4.0008   4.6936   1.6468   5.3912   2.2117   3.8254   2.4672   19.864   5.4183   16.303   5.8880 3.560701 8.001655 
1 1 1    5   29    0 o   10.553   3.3140  -0.4025   1.3667  -0.8234   1.7433   0.2684   2.2014   9.2871   4.2312   11.818   5.1017 -2.531171 6.628006 
1 1 1    5   29    1 o   23.315   3.1807   5.7191   1.4261   4.1116   1.7978   8.4479   2.3423   18.834   4.7662   27.796   4.2133 -8.961679 6.361497 
1 1 1    5   29    2 o   37.922   3.9853   15.627   3.0226   15.627   3.0226  ?   ?    37.922   3.9853  ?   ?       ?      ? 
1 1 1    5   29    3 o   10.487   3.3031  -0.8360   1.4184  -2.1285   1.8302   1.1079   2.2444   8.1663   3.9153   12.808   5.3210 -4.641928 6.606240 
1 1 1    5   29    4 o   16.386   3.8276   3.2580   1.5000   3.9490   1.9842   2.3363   2.2914   18.029   5.2098   14.743   5.6091 3.286197 7.655291 
1 1 1    5   29    5 f   19.599   4.5740   6.1858   2.4427   7.9650   2.9078   1.9204   4.5024   24.071   6.0437   15.127   6.8673 8.943963 9.148010 
1 1 1    5   29    7 o   34.359   2.4569   13.347   1.6852   12.913   2.4248   13.753   2.3436   33.672   3.6007   35.045   3.3437 -1.372799 4.913761 
1 1 1    5   29    8 o   32.093   2.6712   12.475   1.7092   11.850   2.4566   13.060   2.3795   31.044   3.9566   33.142   3.5898 -2.098385 5.342452 
1 1 1    5   30    0 f   28.699   2.7289   8.7574   1.5443   7.7568   1.9904   10.271   2.4477   26.772   3.7173   30.626   3.9961 -3.853630 5.457774 
1 1 1    5   30    1 o   11.896   3.5358   0.8054   1.3947   0.5445   1.7828   1.2170   2.2392   10.978   4.6603   12.815   5.3188 -1.837477 7.071632 
1 1 1    5   30    2 o   18.838   3.7361   4.4209   1.4761   4.9000   1.9016   3.6947   2.3412   20.376   4.7496   17.301   5.7684 3.075012 7.472219 
1 1 1    5   30    3 o   14.107   4.4309   1.4052   2.2451   1.0125   2.6098   2.5232   4.4033   12.635   5.5057   15.578   6.9440 -2.943091 8.861801 
1 1 1    5   30    4 o   14.454   3.6968   2.0091   1.5474  -0.0995   2.0992   4.5184   2.2899   10.549   4.7453   18.360   5.6698 -7.810563 7.393530 
1 1 1    5   30    5 o   15.961   4.0420   3.6333   1.6756   4.3687   2.2812   2.7716   2.4694   17.459   5.6941   14.463   5.7384 2.996617 8.084035 
1 1 1    5   30    6 o   30.315   2.8674   10.662   1.7282   9.2748   2.3300   12.358   2.5766   28.033   4.1557   32.597   3.9521 -4.564173 5.734894 
1 1 1    5   31    2 o   47.883   2.7670   25.844   2.6142   20.813   3.5493   31.810   3.8649   42.415   4.1840   53.351   3.6221 -10.93618 5.534023 
1 1 1    5   31    3 o   15.582   4.4454   3.3557   2.1611   4.5333   3.1625   2.3239   2.9601   17.033   6.5590   14.131   6.0023 2.901863 8.890888 
1 1 1    5   31    4 o   30.738   4.0303   12.970   2.3725   8.5901   3.2863   17.737   3.4286   23.408   6.6855   38.069   4.5032 -14.66087 8.060693 
1 1 1    5   31    5 o   34.897   3.4397   15.052   2.3272   16.212   3.8030   14.358   2.9425   35.107   5.4163   34.686   4.2415 0.4208260 6.879447 
1 1 1    5   32    0 o   20.114   3.8840   5.5539   1.5904   5.4798   2.0572   5.6640   2.5073   20.420   5.0572   19.809   5.8962 0.6106548 7.767923 
1 1 1    5   32    1 o   17.459   4.0035   4.4449   1.6202   4.8421   2.0872   3.8427   2.5701   18.780   5.3166   16.137   5.9871 2.642900 8.006939 
1 1 1    5   32    2 o   22.432   3.6274   6.3633   1.5657   5.2986   1.9878   8.1036   2.5414   20.151   4.9592   24.713   5.2950 -4.561958 7.254717 
1 1 1    5   32    3 o   14.695   3.9936   2.2643   1.7025   0.6297   2.1666   4.9027   2.7526   11.327   4.9752   18.064   6.2486 -6.736969 7.987301 
1 1 1    5   32    4 o   11.105   3.5453   0.6736   1.6831   1.1619   2.2027  -0.0115   2.6090   11.466   5.0265   10.744   5.0010 0.7224302 7.090539 
1 1 1    5   33    0 o   23.048   3.9188   7.4249   1.7996   8.3914   2.3752   6.1225   2.7572   25.837   4.7763   20.259   6.2142 5.578251 7.837690 
1 1 1    5   33    1 o   14.676   4.2708   2.6717   1.8928   1.6904   2.2849   4.8180   3.3791   12.583   5.3054   16.769   6.6940 -4.186190 8.541505 
1 1 1    6    0    1 o  125.246   3.4236  157.473   8.5617  157.473   8.5617  ?   ?   125.246   3.4236  ?   ?  0.000000 0.000000 
1 1 1    6    0    2 o   18.978   2.8729   3.7730   1.0385   3.7730   1.0385  ?   ?    18.978   2.8729  ?   ?  0.000000 0.000000 
1 1 1    6    0    4 o   29.467   1.9848   8.8040   1.1589   8.8040   1.1589  ?   ?    29.467   1.9848  ?   ?  0.000000 0.000000 
1 1 1    6    0    5 o  290.125   7.8401  849.065   45.419  849.065   45.419  ?   ?   290.125   7.8401  ?   ?  0.000000 0.000000 
1 1 1    6    0    6 o  187.763   5.0867  354.281   19.071  354.281   19.071  ?   ?   187.763   5.0867  ?   ?  0.000000 0.000000 
1 1 1    6    0    7 o  146.786   3.9981  216.387   11.718  216.387   11.718  ?   ?   146.786   3.9981  ?   ?  0.000000 0.000000 
1 1 1    6    0    8 o   22.702   2.9250   5.4131   1.2927   5.4131   1.2927  ?   ?    22.702   2.9250  ?   ?  0.000000 0.000000 
1 1 1    6    0   10 o   51.044   2.0181   26.201   2.0532   26.201   2.0532  ?   ?    51.044   2.0181  ?   ?  0.000000 0.000000 
1 1 1    6    0   11 o   18.758   4.1945   4.0199   1.3721   4.0199   1.3721  ?   ?    18.758   4.1945  ?   ?  0.000000 0.000000 
1 1 1    6    0   12 o   23.324   3.0057   5.7416   1.3648   5.7416   1.3648  ?   ?    23.324   3.0057  ?   ?  0.000000 0.000000 
1 1 1    6    0   13 o   27.529   2.5292   7.8262   1.3705   7.8262   1.3705  ?   ?    27.529   2.5292  ?   ?  0.000000 0.000000 
1 1 1    6    0   15 o   29.362   2.2005   8.9053   1.2778   8.9053   1.2778  ?   ?    29.362   2.2005  ?   ?  0.000000 0.000000 
1 1 1    6    0   16 o   20.112   2.6388   4.3891   1.0325   4.3891   1.0325  ?   ?    20.112   2.6388  ?   ?  0.000000 0.000000 
1 1 1    6    1    0 o  126.273   2.7596  164.272   6.2975  150.048   11.493  170.376   7.5284  122.155   4.7041  130.392   2.8868 -8.236610 5.519286 
1 1 1    6    1    1 o   50.848   1.4662   26.039   1.4073   25.417   2.4170   26.358   1.7309   50.375   2.3990   51.320   1.6864 -0.9447060 2.932471 
1 1 1    6    1    2 o  151.798   2.9082  231.362   8.8287  230.093   12.415  232.661   12.557  151.379   4.1007  152.217   4.1248 -0.8387909 5.816346 
1 1 1    6    1    3 o  115.719   4.4884  134.638   10.388  134.638   10.388  ?   ?   115.719   4.4884  ?   ?       ?      ? 
1 1 1    6    1    4 f  179.788   6.8940  326.460   24.789  326.460   24.789  ?   ?   179.788   6.8940  ?   ?       ?      ? 
1 1 1    6    1    5 o   72.678   1.5522   52.795   2.2526   54.197   3.2980   51.569   3.0839   73.580   2.2411   71.776   2.1483 1.803421 3.104472 
1 1 1    6    1    6 o   53.464   1.9479   28.607   2.0828   28.607   2.0828  ?   ?    53.464   1.9479  ?   ?       ?      ? 
1 1 1    6    1    7 o  110.731   2.1685  122.895   4.8018  121.689   6.7302  124.145   6.8530  110.179   3.0542  111.284   3.0791 -1.104111 4.336941 
1 1 1    6    1    8 o  133.832   2.5844  179.839   6.9161  181.987   9.9010  177.793   9.6648  134.608   3.6777  133.055   3.6319 1.553055 5.168769 
1 1 1    6    1    9 o   51.139   1.4022   26.193   1.4340   25.835   2.0281   26.551   2.0280   50.789   1.9966   51.489   1.9694 -0.7003365 2.804416 
1 1 1    6    1   10 f   80.243   1.6938   64.288   2.7100   61.245   3.6628   67.969   4.0283   78.158   2.3432   82.328   2.4465 -4.169159 3.387635 
1 1 1    6    1   12 o   65.080   1.4891   42.610   1.9369   43.216   2.8007   42.054   2.6815   65.517   2.1374   64.643   2.0741 0.8736496 2.978296 
1 1 1    6    1   13 o   19.129   2.4152   3.8387   0.8918   4.8335   1.2893   2.9261   1.2348   21.754   2.9633   16.504   3.8146 5.250343 4.830359 
1 1 1    6    1   15 o   19.626   2.1452   4.2337   0.7963   3.2461   1.1536   5.1326   1.1005   17.059   3.5015   22.193   2.4794 -5.134291 4.290457 
1 1 1    6    1   16 o   11.944   2.6300   1.6109   0.7245   2.2985   1.0548   0.9967   0.9969   13.927   3.7166   9.9600   3.7221 3.967099 5.259911 
1 1 1    6    2    0 o   79.503   1.8783   60.261   2.4375   68.696   5.4709   58.172   2.7226   82.767   3.3050   76.240   1.7856 6.527046 3.756510 
1 1 1    6    2    1 o  141.815   3.1177  204.940   7.8174  196.309   14.968  208.178   9.1671  139.549   5.3628  144.080   3.1813 -4.530167 6.235429 
1 1 1    6    2    2 o   69.237   1.7754   46.109   2.2183   52.419   4.2827   43.795   2.5933   72.326   2.9607   66.147   1.9603 6.178596 3.550811 
1 1 1    6    2    4 o   86.171   1.7397   74.276   2.9954   72.787   4.1314   75.925   4.3491   85.263   2.4228   87.078   2.4972 -1.815430 3.479358 
1 1 1    6    2    5 o  226.311   4.3314  515.405   19.582  530.370   28.532  502.081   26.924  229.385   6.2193  223.236   6.0304 6.148529 8.662871 
1 1 1    6    2    7 o   45.373   1.9223   20.607   1.7444   20.607   1.7444  ?   ?    45.373   1.9223  ?   ?       ?      ? 
1 1 1    6    2    8 f   30.007   1.5526   8.9683   0.9287   10.034   1.3678   8.0568   1.2651   31.652   2.1606   28.361   2.2303 3.290728 3.105271 
1 1 1    6    2   10 o   84.108   2.4727   70.946   4.1594   70.946   4.1594  ?   ?    84.108   2.4727  ?   ?       ?      ? 
1 1 1    6    2   11 o   36.363   1.6288   13.260   1.1804   14.848   1.7028   11.790   1.6379   38.463   2.2135   34.263   2.3902 4.199783 3.257692 
1 1 1    6    2   12 o   19.545   2.4213   3.9601   0.9222   4.1243   1.2659   3.7746   1.3461   20.160   3.1396   18.930   3.6870 1.229589 4.842609 
1 1 1    6    2   13 o   11.864   4.3173   1.2420   1.3287   1.2420   1.3287  ?   ?    11.864   4.3173  ?   ?       ?      ? 
1 1 1    6    2   14 f   8.9581   3.7912   0.0000   0.0000  ?   ?    0.1572   1.1739  ?   ?    8.9581   3.7912      ?      ? 
1 1 1    6    2   15 o   23.219   1.8085   5.6365   0.8239   4.3198   1.1342   7.1076   1.1988   20.246   2.8010   26.193   2.2885 -5.947199 3.616977 
1 1 1    6    2   16 o   26.280   1.5772   7.2789   0.8280   7.6379   1.1676   6.9158   1.1743   26.971   2.1646   25.589   2.2946 1.381832 3.154418 
1 1 1    6    3    0 o  117.913   2.6858  132.993   5.1464  151.038   11.607  128.577   5.7417  122.531   4.7364  113.295   2.5339 9.235962 5.371642 
1 1 1    6    3    1 o   94.434   2.2842   87.636   3.9631   93.977   7.3245   85.011   4.7126   96.750   3.7853   92.118   2.5579 4.631927 4.568489 
1 1 1    6    3    2 o  165.289   3.8454  278.675   12.262  260.735   19.832  289.779   15.602  160.764   6.1680  169.813   4.5940 -9.049057 7.690870 
1 1 1    6    3    4 o  172.800   3.8123  301.164   11.457  298.889   22.704  301.942   13.271  172.101   6.5960  173.499   3.8246 -1.397720 7.624621 
1 1 1    6    3    5 o  172.393   4.0230  301.402   13.244  291.214   22.128  307.088   16.532  169.936   6.5107  174.851   4.7273 -4.915543 8.045932 
1 1 1    6    3    6 o  168.480   4.5762  285.046   15.420  285.046   15.420  ?   ?   168.480   4.5762  ?   ?       ?      ? 
1 1 1    6    3    7 o   59.221   1.4117   35.000   1.6691   33.351   2.2786   36.910   2.4517   57.721   1.9738   60.721   2.0188 -3.000362 2.823403 
1 1 1    6    3    8 o   38.587   2.0714   14.911   1.5986   14.911   1.5986  ?   ?    38.587   2.0714  ?   ?       ?      ? 
1 1 1    6    3    9 o   27.855   1.8103   7.7822   1.0004   6.5276   1.3879   9.1389   1.4433   25.513   2.7200   30.198   2.3897 -4.684509 3.620603 
1 1 1    6    3   10 f   54.173   2.0411   29.407   2.2115   29.407   2.2115  ?   ?    54.173   2.0411  ?   ?       ?      ? 
1 1 1    6    3   11 o   41.582   1.5241   17.360   1.2668   17.112   1.8146   17.596   1.7693   41.289   2.1974   41.876   2.1126 -0.5865936 3.048224 
1 1 1    6    3   12 o   51.397   1.4247   26.581   1.4631   26.574   2.1157   26.587   2.0255   51.384   2.0587   51.411   1.9699 -0.2685928E-01 2.849367 
1 1 1    6    3   13 o   10.857   4.2717   0.7710   1.3577   0.7710   1.3577  ?   ?    10.857   4.2717  ?   ?       ?      ? 
1 1 1    6    3   14 o   13.621   3.0613   2.0714   0.9554   0.9952   1.7654   2.5172   1.1362   12.078   4.8320   15.164   3.7602 -3.085829 6.122650 
1 1 1    6    3   15 o   12.559   2.6778   1.7886   0.7302   1.9787   0.9367   1.4943   1.1657   13.288   3.4824   11.829   4.0688 1.459130 5.355601 
1 1 1    6    3   16 o   18.976   2.0341   3.9280   0.7716   3.7967   1.0916   4.0592   1.0909   18.630   2.9296   19.323   2.8228 -0.6926708 4.068249 
1 1 1    6    4    0 o  125.141   3.4180  157.111   8.5547  157.111   8.5547  ?   ?   125.141   3.4180  ?   ?       ?      ? 
1 1 1    6    4    1 o  121.793   2.3538  147.661   5.7013  138.971   7.5925  158.897   8.6330  117.725   3.2247  125.860   3.4296 -8.134880 4.707532 
1 1 1    6    4    2 o  268.780   10.419   0.0000   0.0000  ?   ?   741.110   56.009  ?   ?   268.780   10.419      ?      ? 
1 1 1    6    4    3 o   48.835   1.9114   22.481   1.8046   29.849   3.0715   18.597   2.2301   54.581   2.8137   43.089   2.5878 11.49150 3.822821 
1 1 1    6    4    4 o   68.117   1.4630   46.381   1.9916   44.839   2.7542   48.072   2.8834   66.931   2.0575   69.302   2.0804 -2.370323 2.925943 
1 1 1    6    4    5 o   84.669   3.4263   0.0000   0.0000  ?   ?    71.852   5.8020  ?   ?    84.669   3.4263      ?      ? 
1 1 1    6    4    6 o   57.838   1.6792   33.918   1.8892   31.532   2.9880   35.507   2.4385   56.113   2.6625   59.562   2.0470 -3.449608 3.358404 
1 1 1    6    4    7 o   63.354   1.4469   40.139   1.8322   38.329   2.5470   42.079   2.6376   61.876   2.0582   64.833   2.0342 -2.956783 2.893785 
1 1 1    6    4    8 o   50.685   1.3861   25.741   1.4026   25.426   2.0389   26.024   1.9325   50.388   2.0232   50.982   1.8953 -0.5937424 2.772293 
1 1 1    6    4    9 o   87.339   1.7973   76.402   3.1372   78.155   4.5421   74.803   4.3382   88.293   2.5722   86.384   2.5110 1.908730 3.594608 
1 1 1    6    4   10 o  101.988   2.0486  104.354   4.1754  107.111   6.0535  101.851   5.7667  103.267   2.9310  100.710   2.8630 2.557083 4.097283 
1 1 1    6    4   11 o   26.807   2.0509   7.2999   1.0859   6.0146   1.5410   8.5679   1.5306   24.425   3.1545   29.188   2.6219 -4.763527 4.101832 
1 1 1    6    4   12 o   30.713   1.9018   0.0000   0.0000  ?   ?    9.4857   1.1682  ?   ?    30.713   1.9018      ?      ? 
1 1 1    6    4   13 o   19.793   2.3630   3.9953   0.9077   4.6895   1.4121   3.5064   1.1849   21.379   3.3024   18.206   3.3807 3.172539 4.726044 
1 1 1    6    4   14 o   22.111   2.6767   0.0000   0.0000  ?   ?    5.0334   1.1837  ?   ?    22.111   2.6767      ?      ? 
1 1 1    6    4   15 o   23.812   1.6473   5.7859   0.7706   5.4464   0.9889   6.3108   1.2296   22.995   2.1501   24.629   2.4962 -1.633408 3.294548 
1 1 1    6    4   16 o   11.349   2.6968   1.4579   0.7566   0.8484   1.0874   2.0299   1.0534   9.6904   3.8195   13.008   3.8080 -3.317620 5.393525 
1 1 1    6    5    0 o  127.713   2.4666  163.606   6.2989  166.059   9.0230  161.275   8.7972  128.644   3.5070  126.782   3.4694 1.861977 4.933125 
1 1 1    6    5    1 o  182.439   3.4930  334.715   12.743  331.131   17.813  338.472   18.236  181.446   4.9087  183.433   4.9709 -1.986847 6.986034 
1 1 1    6    5    3 o  230.894   5.4457  535.841   23.423  528.412   28.288  552.042   41.774  228.904   6.1789  232.885   8.9689 -3.980820 10.89130 
1 1 1    6    5    4 o   63.085   1.9970   39.832   2.5196   39.832   2.5196  ?   ?    63.085   1.9970  ?   ?       ?      ? 
1 1 1    6    5    5 o   56.519   1.6654   32.049   1.8142   32.243   2.2830   31.718   2.9886   56.760   2.0111   56.278   2.6552 0.4816895 3.330859 
1 1 1    6    5    6 o   90.515   2.2370   80.470   3.7314   86.334   6.8603   78.006   4.4467   92.773   3.6974   88.258   2.5192 4.514648 4.474018 
1 1 1    6    5    7 o   63.565   1.4753   40.318   1.8710   42.355   2.7643   38.596   2.5418   65.040   2.1251   62.090   2.0469 2.950306 2.950543 
1 1 1    6    5    8 o   75.146   1.9902   54.242   2.7236   51.135   3.1998   62.414   5.1893   71.444   2.2394   78.848   3.2907 -7.404572 3.980387 
1 1 1    6    5    9 o   41.383   2.3151   17.162   1.9161   17.162   1.9161  ?   ?    41.383   2.3151  ?   ?       ?      ? 
1 1 1    6    5   13 o   38.048   1.5133   14.624   1.1482   14.857   1.6957   14.426   1.5603   38.313   2.2130   37.783   2.0649 0.5304337 3.026696 
1 1 1    6    5   14 o   12.176   3.9956   0.0000   0.0000  ?   ?    1.5598   1.1233  ?   ?    12.176   3.9956      ?      ? 
1 1 1    6    5   15 o   17.933   2.2877   3.4109   0.7904   2.4737   1.0466   4.6553   1.2060   14.849   3.5641   21.017   2.8690 -6.168421 4.575375 
1 1 1    6    5   16 o   24.202   1.7608   6.2977   0.8466   5.6485   1.2163   6.9078   1.1791   22.875   2.6586   25.528   2.3093 -2.653477 3.521533 
1 1 1    6    6    1 o   90.998   3.5740   0.0000   0.0000  ?   ?    83.054   6.5044  ?   ?    90.998   3.5740      ?      ? 
1 1 1    6    6    2 o   87.108   2.4918   76.110   4.3404   74.823   6.0743   77.453   6.2043   86.356   3.5170   87.860   3.5308 -1.503586 4.983547 
1 1 1    6    6    3 o  128.412   2.4768  165.272   6.3595  167.476   9.1143  163.180   8.8778  129.244   3.5260  127.580   3.4793 1.663887 4.953598 
1 1 1    6    6    4 o  111.220   3.0976   0.0000   0.0000  ?   ?   123.959   6.8903  ?   ?   111.220   3.0976      ?      ? 
1 1 1    6    6    5 o  150.837   2.9009  226.492   8.6948  244.237   13.233  213.012   11.534  155.974   4.2422  145.700   3.9580 10.27431 5.801886 
1 1 1    6    6    6 o   87.445   3.5104   76.710   6.1393   76.710   6.1393  ?   ?    87.445   3.5104  ?   ?       ?      ? 
1 1 1    6    6    7 o   51.912   1.4209   26.778   1.4686   29.122   2.2090   24.921   1.9659   53.932   2.0480   49.893   1.9702 4.039619 2.841789 
1 1 1    6    6    9 o  109.987   2.5163  120.504   4.7722  119.428   5.4881  123.838   9.6638  109.137   2.5143  110.837   4.3595 -1.700035 5.032564 
1 1 1    6    6   10 o  186.378   4.4632  354.998   15.645  353.658   19.120  357.713   27.215  186.590   5.1235  186.165   7.3095 0.4254913 8.926301 
1 1 1    6    6   11 o   28.002   3.1048   7.9175   1.7388   7.9175   1.7388  ?   ?    28.002   3.1048  ?   ?       ?      ? 
1 1 1    6    6   12 o   12.290   2.9551   0.8805   0.9970   2.7682   1.5256  -0.5269   1.3173   16.117   4.5398   8.4619   3.7842 7.655561 5.910185 
1 1 1    6    6   13 o   23.979   2.1749   5.9256   1.0298   5.7195   1.5701   6.0811   1.3642   23.558   3.3323   24.399   2.7957 -0.8405495 4.349742 
1 1 1    6    6   14 o   24.993   2.4249   0.0000   0.0000  ?   ?    6.4350   1.2121  ?   ?    24.993   2.4249      ?      ? 
1 1 1    6    6   15 o   8.1931   2.5604  -0.1926   0.8419  -0.6967   1.2436   0.2339   1.1439   7.6282   3.5129   8.7579   3.7260 -1.129704 5.120877 
1 1 1    6    6   16 o   11.357   2.6750   1.3657   0.8891  -0.7402   1.4866   2.5386   1.1094   8.1557   3.7881   14.558   3.7781 -6.402627 5.350091 
1 1 1    6    7    0 o  102.907   4.0053   0.0000   0.0000  ?   ?   106.293   8.2435  ?   ?   102.907   4.0053      ?      ? 
1 1 1    6    7    1 o  222.226   8.5776  503.460   38.123  503.460   38.123  ?   ?   222.226   8.5776  ?   ?       ?      ? 
1 1 1    6    7    2 o   30.951   1.5211   9.5843   0.9400   10.369   1.3479   8.8413   1.3117   32.184   2.0940   29.717   2.2069 2.466961 3.042259 
1 1 1    6    7    3 o  137.973   2.6711  188.978   7.3129  206.243   11.224  176.242   9.6400  143.378   3.9141  132.569   3.6358 10.80823 5.342209 
1 1 1    6    7    5 o   67.519   1.9007   46.813   2.4535   41.403   3.9856   50.114   3.1134   64.282   3.1001   70.756   2.2001 -6.474571 3.801446 
1 1 1    6    7    6 o   41.671   1.7866   18.097   1.4152   14.782   2.2660   20.216   1.8119   38.404   2.9503   44.939   2.0160 -6.535015 3.573300 
1 1 1    6    7    7 o  122.741   2.3931  150.706   5.8591  157.463   8.6712  145.029   7.9481  125.255   3.4614  120.227   3.3054 5.027634 4.786167 
1 1 1    6    7   10 o   81.433   2.2209   62.296   3.2752   56.951   3.8143   77.298   6.3899   75.314   2.5323   87.553   3.6492 -12.23873 4.441730 
1 1 1    6    7   12 o   14.336   3.1705   2.1094   0.9908   2.2505   1.5888   2.0196   1.2674   14.780   4.7473   13.892   4.2037 0.8874693 6.340946 
1 1 1    6    7   13 o   36.953   1.5923   14.025   1.1561   11.064   1.6356   16.983   1.6343   32.948   2.4821   40.958   1.9951 -8.009487 3.184551 
1 1 1    6    7   15 o   16.501   2.5852   3.4036   0.9372   1.0379   1.4114   5.2694   1.2534   10.851   4.3279   22.152   2.8291 -11.30104 5.170490 
1 1 1    6    7   16 o   23.229   2.3642   6.2846   1.0035   5.2357   1.6208   6.9366   1.2779   20.957   4.0101   25.502   2.5055 -4.544851 4.728498 
1 1 1    6    8    0 o  109.654   4.2499  120.806   9.3203  120.806   9.3203  ?   ?   109.654   4.2499  ?   ?       ?      ? 
1 1 1    6    8    1 o   70.897   2.1281   50.322   3.0175   50.322   3.0175  ?   ?    70.897   2.1281  ?   ?       ?      ? 
1 1 1    6    8    2 o  136.683   2.6281  187.021   7.1743  181.240   9.8386  193.586   10.484  134.437   3.6592  138.928   3.7732 -4.491196 5.256111 
1 1 1    6    8    3 o  133.161   2.5722  177.817   6.8497  175.840   9.6113  179.857   9.7645  132.410   3.6294  133.912   3.6458 -1.502396 5.144370 
1 1 1    6    8    4 f   46.259   1.3863   21.380   1.2782   19.019   1.7698   23.954   1.8480   43.592   2.0300   48.925   1.8887 -5.332947 2.772691 
1 1 1    6    8    5 o   95.619   3.8980   91.718   7.4544   91.718   7.4544  ?   ?    95.619   3.8980  ?   ?       ?      ? 
1 1 1    6    8    6 o  114.228   2.2567  130.828   5.1554  130.047   7.2899  131.610   7.2917  113.885   3.2006  114.570   3.1822 -0.6841202 4.513310 
1 1 1    6    8    7 o   99.818   2.8664   99.910   5.7223   99.910   5.7223  ?   ?    99.818   2.8664  ?   ?       ?      ? 
1 1 1    6    8    8 o  111.939   2.2296  125.617   4.9878  121.562   6.8906  130.081   7.2293  110.047   3.1308  113.831   3.1755 -3.784714 4.459288 
1 1 1    6    8    9 o   84.205   1.8089   71.133   3.0458   70.163   4.3289   72.084   4.2862   83.633   2.5880   84.776   2.5279 -1.143044 3.617771 
1 1 1    6    8   10 o   47.077   2.3472   21.398   2.1498   30.093   3.4193   15.713   2.7645   54.677   3.1269   39.477   3.5015 15.19990 4.694422 
1 1 1    6    8   11 o  102.671   2.5995  104.823   4.9476  100.876   5.9197  113.967   9.0109   99.856   2.9641  105.485   4.2712 -5.629173 5.198917 
1 1 1    6    8   12 o   23.252   2.6348   5.6177   1.1570   5.4961   1.4590   5.8237   1.8993   23.178   3.1474   23.327   4.2265 -0.1494980 5.269692 
1 1 1    6    8   13 o   46.160   2.6878   0.0000   0.0000  ?   ?    21.822   2.4814  ?   ?    46.160   2.6878      ?      ? 
1 1 1    6    8   14 o   24.002   2.5614   0.0000   0.0000  ?   ?    5.9666   1.2296  ?   ?    24.002   2.5614      ?      ? 
1 1 1    6    8   15 o   7.8544   2.5345  -0.5869   0.8883  -0.1100   1.3260  -0.9752   1.1964   8.6484   3.8360   7.0604   3.3138 1.587976 5.069080 
1 1 1    6    8   16 o   16.952   2.8357   3.8272   1.0360   1.6682   1.7007   5.1013   1.3065   12.321   4.7963   21.582   3.0267 -9.261305 5.671422 
1 1 1    6    9    0 o  120.476   2.3341  143.368   5.5603  132.023   7.2354  159.732   8.6898  114.756   3.1525  126.195   3.4430 -11.43848 4.668254 
1 1 1    6    9    1 o  108.296   2.1183  117.400   4.5847  120.118   6.6382  114.920   6.3397  109.491   3.0314  107.101   2.9597 2.390297 4.236639 
1 1 1    6    9    2 f   96.814   1.9311   92.722   3.7037  102.099   5.7338   86.008   4.8517  100.956   2.8398   92.672   2.6177 8.284073 3.862179 
1 1 1    6    9    3 o  101.441   2.0168  103.071   4.0917  102.765   5.7822  103.378   5.7909  101.290   2.8543  101.592   2.8501 -0.3020630 4.033570 
1 1 1    6    9    4 o  225.125   4.3025  510.789   19.370  516.016   27.657  505.758   27.136  226.247   6.1122  224.003   6.0571 2.243820 8.605080 
1 1 1    6    9    5 o  165.608   3.1813  275.519   10.532  280.656   15.189  270.762   14.615  167.085   4.5453  164.131   4.4524 2.954147 6.362684 
1 1 1    6    9    7 o   54.016   1.5260   28.931   1.6399   25.560   2.2010   33.139   2.4587   50.513   2.1786   57.519   2.1373 -7.006069 3.051971 
1 1 1    6    9    8 o   57.201   1.6052   32.625   1.8279   28.478   2.4993   37.394   2.6802   53.308   2.3442   61.094   2.1935 -7.785755 3.210366 
1 1 1    6    9    9 o   41.303   2.4082   16.815   1.9684   14.117   2.5916   20.494   3.0260   37.461   3.4590   45.145   3.3515 -7.683784 4.816342 
1 1 1    6    9   11 o   44.308   1.5968   19.693   1.3949   20.291   2.1773   19.276   1.8166   44.850   2.4273   43.765   2.0754 1.084644 3.193637 
1 1 1    6    9   12 o   19.626   3.1551   4.0320   1.1795   3.5365   1.4798   4.8953   1.9532   18.085   4.1731   21.168   4.7333 -3.083435 6.310191 
1 1 1    6    9   13 o   36.482   2.6739   13.896   1.7002   14.160   3.3543   13.804   1.9724   36.278   4.6231   36.686   2.6882 -0.4082756 5.347863 
1 1 1    6    9   14 o   16.379   2.5799   2.3683   1.0517  -0.3078   1.3728   6.1702   1.6363   8.7079   3.8795   24.049   3.4020 -15.34157 5.159835 
1 1 1    6    9   15 o   9.2769   2.6099  -0.2147   0.8926   1.7508   1.2761  -2.0970   1.2489   12.381   4.2573   6.1725   3.0201 6.208666 5.219766 
1 1 1    6    9   16 o   18.638   2.7877   4.6910   1.0378   2.2450   1.6685   6.2342   1.3253   13.339   4.8396   23.938   2.7682 -10.59886 5.575360 
1 1 1    6   10    0 o   87.725   2.4797   0.0000   0.0000  ?   ?    77.056   4.3507  ?   ?    87.725   2.4797      ?      ? 
1 1 1    6   10    1 o  242.927   4.6387  594.997   22.521  581.768   31.140  609.503   32.609  240.124   6.4842  245.729   6.6352 -5.605515 9.277409 
1 1 1    6   10    2 o  252.531   4.8279  643.090   24.352  624.499   33.419  664.137   35.557  248.686   6.7191  256.376   6.9346 -7.689896 9.655862 
1 1 1    6   10    3 o  178.086   3.4124  316.778   12.099  299.959   16.207  337.951   18.184  172.802   4.6895  183.370   4.9583 -10.56839 6.824735 
1 1 1    6   10    4 o  126.168   2.4546  159.556   6.1934  158.432   8.6965  160.713   8.8226  125.718   3.4587  126.618   3.4839 -0.8992767 4.909243 
1 1 1    6   10    5 o   66.706   1.5524   44.291   2.0624   47.323   3.0937   41.866   2.7669   68.747   2.2501   64.666   2.1394 4.081230 3.104800 
1 1 1    6   10    6 f   58.569   1.5493   34.201   1.8079   36.026   2.7010   32.720   2.4333   59.975   2.2518   57.162   2.1285 2.813065 3.098523 
1 1 1    6   10    9 o   53.760   1.5237   28.705   1.6184   30.693   2.5246   27.317   2.1087   55.317   2.2819   52.204   2.0197 3.113708 3.047345 
1 1 1    6   10   10 o   79.742   2.4623   0.0000   0.0000  ?   ?    63.936   3.9270  ?   ?    79.742   2.4623      ?      ? 
1 1 1    6   10   11 o   40.036   1.6871   16.380   1.3176   15.141   2.0623   17.235   1.7128   38.696   2.6647   41.376   2.0697 -2.679840 3.374115 
1 1 1    6   10   12 o   35.020   2.5417   11.562   1.4371   14.572   3.3296   10.873   1.5931   37.297   4.4636   32.743   2.4327 4.553871 5.083457 
1 1 1    6   10   13 o   17.561   4.0203   3.1357   1.4493   4.4219   2.8923   2.7045   1.6747   19.477   6.4116   15.645   4.8521 3.832010 8.040610 
1 1 1    6   10   14 o   20.065   2.6821   4.3883   1.0091   4.1491   1.2482   4.8397   1.7146   19.702   3.1678   20.428   4.3288 -0.7256985 5.364133 
1 1 1    6   10   15 o   21.422   2.5835   5.4180   1.0292   6.0135   1.3285   4.5240   1.6277   23.595   2.8152   19.248   4.3327 4.346695 5.166912 
1 1 1    6   10   16 o   9.8414   2.9282   0.7933   0.9776   0.5465   1.5450   0.9581   1.2625   9.7157   4.2348   9.9671   4.0451 -0.2514782 5.856371 
1 1 1    6   11    0 o   42.640   1.3793   18.205   1.1753   17.338   1.6601   19.075   1.6641   41.621   1.9943   43.658   1.9059 -2.036739 2.758584 
1 1 1    6   11    1 o  156.593   3.0074  245.777   9.4063  253.768   13.734  238.716   12.909  158.977   4.3195  154.209   4.1857 4.767517 6.014804 
1 1 1    6   11    2 o   43.916   1.4172   19.290   1.2442   18.539   1.7379   20.079   1.7821   43.039   2.0190   44.793   1.9893 -1.753235 2.834395 
1 1 1    6   11    3 o  261.434   5.0228  690.253   26.249  678.426   36.433  703.018   37.852  259.135   7.0298  263.734   7.1761 -4.598297 10.04561 
1 1 1    6   11    4 o  185.964   3.5632  347.733   13.242  356.516   19.198  339.762   18.289  188.187   5.1008  183.742   4.9767 4.445847 7.126472 
1 1 1    6   11    5 o   99.603   2.8676   99.433   5.7125   99.433   5.7125  ?   ?    99.603   2.8676  ?   ?       ?      ? 
1 1 1    6   11    6 o   51.174   1.6026   25.860   1.6221   21.039   2.1672   32.001   2.4461   45.825   2.3647   56.524   2.1638 -10.69893 3.205235 
1 1 1    6   11    7 o   37.988   1.8918   14.371   1.4321   15.714   2.1384   13.279   1.9283   39.585   2.7011   36.391   2.6494 3.194572 3.783520 
1 1 1    6   11    8 o   53.814   2.2714   28.507   2.4151   25.455   3.1315   32.986   3.7937   50.340   3.1104   57.289   3.3111 -6.948685 4.542865 
1 1 1    6   11    9 o   42.959   1.8381   18.859   1.5450   14.587   2.2089   22.950   2.1617   38.091   2.8995   47.828   2.2599 -9.737198 3.676173 
1 1 1    6   11   10 o   56.434   1.6461   32.062   1.8484   31.845   2.7520   32.241   2.4949   56.242   2.4465   56.627   2.2029 -0.3845901 3.292165 
1 1 1    6   11   11 o   20.142   2.9624   4.2268   1.1446   5.1168   1.7843   3.6045   1.4920   21.932   4.2184   18.352   4.1603 3.580086 5.924788 
1 1 1    6   11   12 o   25.574   3.4704   5.9262   1.6277   10.886   3.1130   4.0599   1.9096   31.983   4.8665   19.165   4.9489 12.81835 6.940818 
1 1 1    6   11   13 o   31.393   2.0642   10.109   1.2696   7.6020   1.6984   13.284   1.9114   26.941   3.1520   35.845   2.6662 -8.904154 4.128424 
1 1 1    6   11   14 o   25.002   2.1192   6.7487   1.0082   7.1292   1.2718   6.1053   1.6540   26.207   2.4264   23.798   3.4750 2.408972 4.238316 
1 1 1    6   11   15 o   9.0111   2.6228   0.1357   0.9176   1.3445   1.1145  -2.4074   1.6165   10.983   3.9582   7.0390   3.4422 3.944202 5.245602 
1 1 1    6   12    0 o  194.132   3.7059  378.725   14.380  387.385   20.780  370.766   19.920  196.249   5.2942  192.015   5.1871 4.233322 7.411808 
1 1 1    6   12    1 o   64.839   1.4861   42.011   1.9253   40.602   2.6529   43.579   2.7984   63.693   2.0826   65.985   2.1205 -2.292675 2.972103 
1 1 1    6   12    2 o  223.673   4.2870  503.944   19.167  513.392   27.662  495.219   26.582  225.669   6.1289  221.678   5.9958 3.991898 8.573954 
1 1 1    6   12    3 o  115.673   2.2731  133.960   5.2537  137.460   7.6323  130.808   7.2428  117.104   3.2588  114.243   3.1699 2.861145 4.546206 
1 1 1    6   12    4 o   89.522   2.2577   78.458   3.7424   75.518   4.4706   85.344   6.8417   86.827   2.5744   92.218   3.7096 -5.391014 4.515357 
1 1 1    6   12    5 o  101.564   2.0575  102.510   4.1554   95.365   5.5275  111.796   6.3016   97.536   2.8335  105.592   2.9840 -8.055191 4.114963 
1 1 1    6   12    6 o   59.241   1.5900   35.086   1.8818   33.292   2.5934   37.081   2.7348   57.645   2.2495   60.837   2.2477 -3.191856 3.179970 
1 1 1    6   12    7 o  147.580   4.0729  216.133   11.825  197.268   15.166  245.386   18.885  139.641   5.4302  155.519   6.0717 -15.87830 8.145709 
1 1 1    6   12    8 o  104.259   2.1344  109.183   4.4504  108.224   6.2610  110.162   6.3273  103.797   3.0160  104.721   3.0210 -0.9246292 4.268808 
1 1 1    6   12    9 o   87.402   1.8745   76.292   3.2608   81.585   4.9125   72.123   4.3596   90.082   2.7267   84.722   2.5729 5.359810 3.748977 
1 1 1    6   12   10 o   30.297   2.2970   9.0387   1.3672   11.839   2.1336   7.0878   1.7809   34.178   3.1213   26.416   3.3709 7.762041 4.594057 
1 1 1    6   12   11 o   41.839   2.5052   17.551   1.9334   19.238   3.5555   16.843   2.3038   43.016   4.1327   40.663   2.8328 2.353249 5.010404 
1 1 1    6   12   12 o   8.9655   2.8366  -0.4984   1.0387  -0.4449   1.5793  -0.5392   1.3789   9.3653   4.1670   8.5656   3.8500 0.7996416 5.673270 
1 1 1    6   12   13 o   15.783   3.9805   1.6047   1.3430   5.5699   3.1192   0.7024   1.4879   20.831   6.6478   10.736   4.3799 10.09461 7.960912 
1 1 1    6   12   14 o   19.836   2.7488   4.6367   1.0157   4.9028   1.2673   4.1589   1.6985   21.306   2.9741   18.366   4.6238 2.939770 5.497677 
1 1 1    6   12   15 o   23.484   2.9691   6.0450   1.3945   6.0450   1.3945  ?   ?    23.484   2.9691  ?   ?       ?      ? 
1 1 1    6   13    0 o   97.838   1.9503   95.836   3.8147   94.583   5.3058   97.176   5.4885   97.178   2.7299   98.498   2.7861 -1.319870 3.900597 
1 1 1    6   13    1 o   87.263   1.8143   74.808   3.1278   67.494   4.0552   85.550   4.9144   82.102   2.4696   92.424   2.6586 -10.32239 3.628661 
1 1 1    6   13    2 o   88.096   1.8481   77.616   3.2536   80.429   4.7174   75.064   4.4934   89.616   2.6320   86.577   2.5950 3.038902 3.696183 
1 1 1    6   13    3 o  215.307   4.1227  467.220   17.739  456.372   24.521  479.133   25.695  212.709   5.7639  217.905   5.8959 -5.196396 8.245315 
1 1 1    6   13    4 o  115.025   2.8195  128.792   5.9268  123.173   6.9997  143.023   11.140  110.826   3.1580  119.223   4.6718 -8.396973 5.639050 
1 1 1    6   13    5 f   30.393   2.2725   9.3855   1.3499   7.0446   1.8945   11.800   1.9238   26.483   3.5768   34.304   2.8041 -7.820812 4.544946 
1 1 1    6   13    6 o   36.784   2.8344   13.740   2.0641   14.807   2.8020   12.474   3.0523   38.380   3.6503   35.189   4.3370 3.190849 5.668754 
1 1 1    6   13    8 o  124.521   2.4743  156.196   6.1615  156.654   8.7803  155.751   8.6485  124.696   3.5207  124.347   3.4776 0.3488922 4.948628 
1 1 1    6   13    9 o   63.284   1.6894   40.118   2.1334   36.591   2.9312   44.091   3.1110   60.330   2.4293   66.237   2.3484 -5.906616 3.378826 
1 1 1    6   13   10 o   86.577   2.6902   76.708   4.6527   73.214   6.6220   80.114   6.5385   84.572   3.9150   88.582   3.6906 -4.009636 5.380336 
1 1 1    6   13   11 o   52.042   1.5977   27.493   1.6559   24.618   2.3419   30.367   2.3416   49.280   2.3762   54.803   2.1364 -5.523144 3.195346 
1 1 1    6   13   12 o   18.568   2.9920   3.6922   1.0939   5.0703   1.6692   2.6548   1.4482   21.609   4.0127   15.527   4.4392 6.081723 5.984000 
1 1 1    6   13   13 f   13.726   3.1599   2.0350   1.0794   0.8097   1.6148   3.0250   1.4514   11.203   4.5653   16.249   4.3703 -5.046453 6.319888 
1 1 1    6   13   14 f   29.939   2.6329   8.7194   1.3613   7.5388   1.5367   13.024   2.9344   26.500   2.8995   33.378   4.3957 -6.878489 5.265872 
1 1 1    6   13   15 o   6.6197   3.1679  -1.2897   1.1842  -1.2897   1.1842  ?   ?    6.6197   3.1679  ?   ?       ?      ? 
1 1 1    6   14    0 o   39.472   1.4865   15.605   1.1727   15.975   1.6406   15.218   1.6769   39.952   2.0532   38.993   2.1502 0.9589500 2.973064 
1 1 1    6   14    1 f  115.786   2.2763  134.314   5.2690  132.240   7.3218  136.542   7.5883  114.862   3.1872  116.710   3.2509 -1.848160 4.552670 
1 1 1    6   14    2 o  140.679   2.7251  198.301   7.6559  192.257   10.487  205.198   11.202  138.397   3.7889  142.961   3.9179 -4.563736 5.450292 
1 1 1    6   14    3 o   70.179   1.6343   49.199   2.2906   47.024   3.1386   51.678   3.3506   68.524   2.2901   71.833   2.3322 -3.308784 3.268603 
1 1 1    6   14    4 o  150.019   2.9220  225.005   8.7290  213.217   11.703  239.788   13.105  145.638   4.0178  154.400   4.2439 -8.761703 5.844073 
1 1 1    6   14    5 o  115.182   3.2665  133.372   7.5046  128.851   10.181  138.753   11.106  113.074   4.5018  117.290   4.7343 -4.216415 6.532978 
1 1 1    6   14    6 o  236.408   4.5622  567.206   21.544  551.089   29.588  585.389   31.429  232.898   6.3522  239.917   6.5500 -7.018997 9.124318 
1 1 1    6   14    7 o  130.191   3.6371   0.0000   0.0000  ?   ?   170.573   9.4703  ?   ?   130.191   3.6371      ?      ? 
1 1 1    6   14    8 o   72.577   2.1743   52.814   2.8851   53.502   5.3038   52.524   3.4383   72.819   3.6418   72.336   2.3766 0.4838257 4.348643 
1 1 1    6   14    9 o   60.014   2.3629   36.419   2.7673   36.854   4.4374   36.143   3.5400   60.221   3.6842   59.807   2.9595 0.4147987 4.725710 
1 1 1    6   14   10 o   90.941   1.9691   83.132   3.5564   89.942   5.4291   78.014   4.7068   94.128   2.8839   87.753   2.6818 6.374847 3.938158 
1 1 1    6   14   11 o   56.705   1.6212   32.507   1.8287   33.352   2.7470   31.834   2.4506   57.332   2.3957   56.079   2.1849 1.252132 3.242395 
1 1 1    6   14   12 f   15.028   3.3405   2.4958   1.1194   2.2968   1.6896   2.6514   1.4945   14.620   4.9005   15.436   4.5411 -0.8157377 6.681055 
1 1 1    6   14   13 o   16.021   3.0502   2.9749   0.9931   3.1799   1.5051   2.8167   1.3215   16.443   4.4630   15.598   4.1589 0.8455343 6.100411 
1 1 1    6   14   14 o   9.1008   2.8433   0.0368   1.0159  -0.0041   1.4834   0.0728   1.3941   9.1586   4.0604   9.0429   3.9813 0.1157398 5.686641 
1 1 1    6   14   15 o   7.5915   2.4996  -0.6941   0.8798  -1.0094   1.1059  -0.1505   1.4522   6.5404   3.1100   8.6426   3.9140 -2.102180 4.999193 
1 1 1    6   15    0 o   71.861   1.5978   50.680   2.2679   45.497   2.9383   58.318   3.5670   67.410   2.1794   76.312   2.3371 -8.902466 3.195636 
1 1 1    6   15    1 o  112.522   2.2236  126.804   5.0003  123.737   6.9100  130.176   7.2449  111.098   3.1099  113.946   3.1791 -2.847389 4.447234 
1 1 1    6   15    2 o   42.753   1.6381   18.193   1.3956   16.261   1.8972   20.471   2.0604   40.293   2.3542   45.213   2.2785 -4.919144 3.276240 
1 1 1    6   15    3 o  156.168   3.0176  242.973   9.3564  227.368   12.364  263.884   14.313  150.388   4.1107  161.948   4.4190 -11.56018 6.035296 
1 1 1    6   15    4 o   79.806   3.7669   0.0000   0.0000  ?   ?    64.023   6.0124  ?   ?    79.806   3.7669      ?      ? 
1 1 1    6   15    5 o  139.893   2.7436  196.827   7.6763  196.585   10.868  197.069   10.844  139.806   3.8869  139.981   3.8733 -0.1749115 5.487282 
1 1 1    6   15    6 o  161.686   4.4531   0.0000   0.0000  ?   ?   263.797   14.400  ?   ?   161.686   4.4531      ?      ? 
1 1 1    6   15    7 o   72.852   3.6678   53.502   5.3440   53.502   5.3440  ?   ?    72.852   3.6678  ?   ?       ?      ? 
1 1 1    6   15    8 o   42.512   2.7572   18.188   2.3443   18.188   2.3443  ?   ?    42.512   2.7572  ?   ?       ?      ? 
1 1 1    6   15    9 o   29.662   2.4149   9.1425   1.3983   7.7866   2.1178   10.190   1.8618   27.605   3.8360   31.720   2.9347 -4.115465 4.829775 
1 1 1    6   15   10 o   22.001   2.9660   5.1548   1.2660   4.9465   1.9146   5.3167   1.6877   21.319   4.6204   22.682   3.7204 -1.362593 5.932054 
1 1 1    6   15   11 o   29.752   2.1814   9.2602   1.2750   8.1825   1.9169   10.115   1.7076   28.076   3.4138   31.428   2.7166 -3.352589 4.362773 
1 1 1    6   15   12 o   8.9113   2.8038  -0.7029   1.0446   0.5476   1.5559  -1.7291   1.4095   10.628   4.4236   7.1950   3.4464 3.432534 5.607660 
1 1 1    6   15   13 o   22.870   2.5333   5.5050   1.1140   6.6127   1.9108   4.9346   1.3712   24.339   3.9253   21.401   3.2035 2.938587 5.066619 
1 1 1    6   15   14 o   8.9627   2.7129  -0.2543   1.0019  -2.1946   1.5058   1.2867   1.3420   6.8584   3.3471   11.067   4.2703 -4.208676 5.425755 
1 1 1    6   16    0 o  102.107   2.0541  104.471   4.1942  103.278   5.8675  105.718   5.9976  101.513   2.8900  102.702   2.9199 -1.189423 4.108287 
1 1 1    6   16    1 o  150.498   2.9093  227.558   8.7558  225.304   12.265  229.900   12.503  149.742   4.0955  151.255   4.1331 -1.512787 5.818589 
1 1 1    6   16    2 o   32.777   2.1428   9.9121   1.2961   13.058   2.4669   8.7125   1.5233   36.069   3.4196   29.485   2.5831 6.583506 4.285599 
1 1 1    6   16    4 o   73.606   2.2201   53.417   2.9897   56.782   5.5545   52.045   3.5474   75.155   3.6953   72.057   2.4615 3.097717 4.440116 
1 1 1    6   16    5 o   78.246   2.5476   61.683   3.9778   57.339   5.6535   65.942   5.5978   75.496   3.7442   80.997   3.4555 -5.501320 5.095102 
1 1 1    6   16    6 o   89.931   2.3697   73.921   3.7006   67.312   4.2027   96.731   7.8072   81.906   2.5655   97.956   3.9850 -16.04963 4.739470 
1 1 1    6   16    7 o   54.442   2.4207   27.107   2.3012   24.556   2.6193   35.740   4.8180   49.435   2.6493   59.449   4.0522 -10.01392 4.841394 
1 1 1    6   16    8 o   46.542   1.7783   21.867   1.6516   20.477   2.3576   23.206   2.3145   45.073   2.6153   48.012   2.4103 -2.938747 3.556648 
1 1 1    6   16    9 o   62.158   2.2915   0.0000   0.0000  ?   ?    38.977   2.8487  ?   ?    62.158   2.2915      ?      ? 
1 1 1    6   16   10 o   43.301   1.7020   19.006   1.4606   19.027   2.2193   18.991   1.9400   43.282   2.5638   43.320   2.2392 -0.3788376E-01 3.403950 
1 1 1    6   16   11 o   49.190   2.1488   0.0000   0.0000  ?   ?    24.606   2.1139  ?   ?    49.190   2.1488      ?      ? 
1 1 1    6   16   12 o   16.462   3.5117   2.7690   1.1462   4.3384   2.2202   2.1987   1.3384   18.931   5.5241   13.993   4.3372 4.937912 7.023364 
1 1 1    6   16   13 o   9.6751   2.9595   0.2730   1.0441   0.3194   1.5832   0.2373   1.3890   9.9777   4.3171   9.3725   4.0493 0.6051750 5.918930 
1 1 1    6   16   14 o   14.659   3.2219   2.6940   1.0380   2.7599   1.5736   2.6433   1.3810   14.729   4.7239   14.589   4.3827 0.1395063 6.443839 
1 1 1    6   17    0 o  104.064   2.1104  107.600   4.3632  100.512   5.7808  116.982   6.6513  100.127   2.8867  108.001   3.0793 -7.873451 4.220804 
1 1 1    6   17    1 o  199.753   7.7688   0.0000   0.0000  ?   ?   407.224   31.037  ?   ?   199.753   7.7688      ?      ? 
1 1 1    6   17    2 o   24.760   3.7559   6.6459   1.7600   5.1955   2.9678   7.4328   2.1859   22.337   6.3450   27.182   4.0209 -4.844297 7.511740 
1 1 1    6   17    3 o   80.848   2.5360   65.375   4.0563   67.798   6.2600   63.621   5.3255   82.108   3.8121   79.589   3.3456 2.518257 5.071964 
1 1 1    6   17    4 f   55.576   2.3714   0.0000   0.0000  ?   ?    30.958   2.6359  ?   ?    55.576   2.3714      ?      ? 
1 1 1    6   17    5 o   80.861   1.8603   65.587   3.0075   63.245   4.2242   67.994   4.2828   79.394   2.6602   82.327   2.6011 -2.932594 3.720563 
1 1 1    6   17    6 o   51.979   1.7837   27.183   1.8500   26.043   2.6721   28.232   2.5639   50.923   2.6237   53.036   2.4171 -2.113312 3.567398 
1 1 1    6   17    7 o   32.506   3.4710   10.055   2.0315   9.1927   2.3581   12.539   4.0011   30.113   3.9154   34.899   5.7324 -4.785706 6.941953 
1 1 1    6   17    8 o   29.022   2.5308   8.6268   1.4549   8.2341   2.1850   8.9395   1.9500   28.384   3.8491   29.661   3.2871 -1.277645 5.061648 
1 1 1    6   17    9 o   39.107   1.9635   15.789   1.5040   12.233   2.1347   19.293   2.1193   34.592   3.0856   43.622   2.4292 -9.030773 3.927078 
1 1 1    6   17   10 o   11.703   3.3069   0.8285   1.1594   1.1677   1.7870   0.5818   1.5237   12.553   4.9104   10.854   4.4307 1.699836 6.613880 
1 1 1    6   17   11 o   13.157   3.4557   1.4504   1.0931   2.4074   2.1481   1.1159   1.2698   15.113   5.4905   11.200   4.1977 3.913713 6.911342 
1 1 1    6   17   12 o   14.177   3.5019   2.1657   1.2639   1.2597   1.7541   3.1439   1.8226   12.156   4.8323   16.197   5.0696 -4.040255 7.003731 
1 1 1    6   17   13 o   16.234   3.3788   3.3323   1.1561   3.5484   1.8177   3.1854   1.4982   16.486   5.0433   15.981   4.4980 0.5049829 6.757683 
1 1 1    6   17   14 o   15.799   3.1943   2.9973   1.0813   4.7640   1.7560   1.9183   1.3723   19.145   4.6301   12.453   4.4018 6.692179 6.388553 
1 1 1    6   18    0 o   69.752   2.3463   48.851   3.2722   50.408   4.6416   47.313   4.6138   70.860   3.2752   68.643   3.3607 2.216476 4.692668 
1 1 1    6   18    1 o   58.015   2.3445   33.729   2.7203   33.729   2.7203  ?   ?    58.015   2.3445  ?   ?       ?      ? 
1 1 1    6   18    2 o   73.347   1.7877   53.910   2.6219   54.898   3.7550   52.970   3.6625   74.002   2.5371   72.692   2.5192 1.310349 3.575344 
1 1 1    6   18    3 o  110.050   2.2451  121.517   4.9391  118.505   6.8539  124.772   7.1237  108.636   3.1545  111.465   3.1955 -2.829582 4.490218 
1 1 1    6   18    4 o   75.363   1.8206   56.960   2.7437   55.583   3.8521   58.377   3.9088   74.438   2.5875   76.288   2.5619 -1.850624 3.641178 
1 1 1    6   18    5 o   90.899   1.9821   82.998   3.6029   81.679   5.0457   84.371   5.1463   90.163   2.7981   91.635   2.8080 -1.472137 3.964115 
1 1 1    6   18    6 o   73.773   1.8110   54.466   2.6662   50.940   3.6302   58.595   3.9286   71.194   2.5495   76.352   2.5727 -5.158394 3.621987 
1 1 1    6   18    7 o   76.960   1.8630   58.980   2.8468   53.392   3.7606   66.480   4.3569   72.759   2.5843   81.161   2.6841 -8.402367 3.725971 
1 1 1    6   18    8 o   73.740   1.7827   53.873   2.5975   48.111   3.3693   62.314   4.0781   69.003   2.4414   78.477   2.5983 -9.473206 3.565326 
1 1 1    6   18    9 o   12.998   3.2535   1.0435   1.1773   2.9517   1.7878  -0.4176   1.5644   16.562   4.9889   9.4329   4.1775 7.129410 6.506941 
1 1 1    6   18   10 o   14.944   3.2928   2.3591   1.0654   2.7817   1.7299   2.1009   1.3524   15.903   4.9312   13.984   4.3649 1.919326 6.585548 
1 1 1    6   18   11 o   15.945   3.3704   2.8643   1.1502   3.4798   1.7738   2.4177   1.5109   17.258   4.9062   14.632   4.6224 2.626002 6.740712 
1 1 1    6   18   12 o   13.079   3.5941   1.9070   1.3670   0.0045   2.8626   2.4690   1.5559   11.944   5.4365   14.214   4.7025 -2.269734 7.188120 
1 1 1    6   18   13 o   11.917   3.2929   1.5573   1.1404   1.1935   1.8043   1.7992   1.4716   11.493   4.7725   12.340   4.5383 -0.8466892 6.585845 
1 1 1    6   19    0 o  140.370   2.7457  197.774   7.6956  191.447   10.527  205.036   11.279  137.978   3.8147  142.762   3.9501 -4.783920 5.491374 
1 1 1    6   19    1 f  118.937   2.3824  142.012   5.6651  139.614   7.8839  144.573   8.1459  117.903   3.3434  119.971   3.3949 -2.067673 4.764852 
1 1 1    6   19    2 o   39.803   1.9779   15.895   1.5740   15.966   2.2562   15.828   2.1970   39.888   2.8282   39.718   2.7658 0.1698265 3.955781 
1 1 1    6   19    3 o   68.733   1.8141   47.142   2.4871   51.836   3.6664   43.141   3.3849   71.888   2.5501   65.579   2.5808 6.308670 3.628156 
1 1 1    6   19    4 o   59.686   1.8301   35.145   2.1612   40.072   3.3717   31.708   2.8157   63.168   2.6689   56.205   2.5049 6.963276 3.660245 
1 1 1    6   19    5 o   50.713   1.8961   25.989   1.9121   24.116   2.7906   27.647   2.6253   48.965   2.8496   52.462   2.5021 -3.497055 3.792153 
1 1 1    6   19    6 o   52.869   1.7238   28.082   1.8210   26.777   2.5114   29.530   2.6442   51.576   2.4347   54.161   2.4410 -2.585598 3.447673 
1 1 1    6   19    7 o   12.053   3.5562  -0.9226   1.5736   2.0702   2.4368  -3.0632   2.0609   15.639   5.8243   8.4658   4.0821 7.173512 7.112366 
1 1 1    6   19    8 o   12.722   3.3283   1.1466   1.1505   2.3039   1.7926   0.3359   1.5004   15.031   5.0476   10.412   4.3396 4.618931 6.656627 
1 1 1    6   19    9 f   21.243   3.0377   4.7787   1.2676   6.7967   1.9067   3.1803   1.6970   25.518   3.7360   16.968   4.7909 8.549957 6.075368 
1 1 1    6   19   10 o   15.017   3.2796   2.0648   1.1840   4.2970   1.8751   0.5846   1.5270   19.333   4.8527   10.700   4.4130 8.632677 6.559261 
1 1 1    6   19   11 o   27.352   2.4406   8.2927   1.2895   6.9875   1.9850   9.2455   1.6961   25.122   3.9508   29.583   2.8666 -4.461569 4.881192 
1 1 1    6   19   12 o   24.091   2.6859   6.6508   1.2530   6.1793   1.8398   7.0587   1.7111   22.897   4.1721   25.284   3.3837 -2.387049 5.371758 
1 1 1    6   19   13 o   15.497   3.3179   3.0952   1.1126   2.8105   1.8221   3.2644   1.4049   14.712   5.0844   16.281   4.2640 -1.569531 6.635787 
1 1 1    6   20    0 f  110.581   2.2411  122.490   4.9468  117.841   6.7467  127.895   7.2748  108.326   3.1141  112.836   3.2236 -4.509773 4.482110 
1 1 1    6   20    1 o  103.673   2.1478  107.871   4.4513  105.818   6.1816  110.083   6.4150  102.653   3.0109  104.693   3.0637 -2.040527 4.295552 
1 1 1    6   20    2 o   42.018   2.0519   17.803   1.7165   16.124   2.4549   19.409   2.4010   40.062   3.0639   43.974   2.7300 -3.912422 4.103722 
1 1 1    6   20    3 o   37.563   2.3809   14.186   1.7873   13.531   2.4747   14.900   2.5841   36.658   3.3755   38.468   3.3588 -1.810162 4.761894 
1 1 1    6   20    4 o  130.460   2.6069  171.204   6.7836  163.372   9.1929  180.566   10.051  127.222   3.6130  133.698   3.7589 -6.476143 5.213739 
1 1 1    6   20    5 o   43.793   1.8507   19.310   1.6207   18.916   2.2718   19.718   2.3129   43.338   2.6210   44.248   2.6136 -0.9100456 3.701398 
1 1 1    6   20    6 o   85.472   1.9181   73.339   3.2640   68.599   4.3698   79.321   4.9092   82.391   2.6519   88.553   2.7719 -6.162376 3.836125 
1 1 1    6   20    7 o   30.760   3.8332   9.2657   2.2032   7.2935   2.6596   13.578   3.9330   25.815   5.3331   35.706   5.5075 -9.890968 7.666482 
1 1 1    6   20    8 o   22.498   3.1318   5.6077   1.3602   3.9319   2.0068   7.0316   1.8499   18.886   5.1658   26.111   3.5424 -7.224934 6.263646 
1 1 1    6   20    9 o   29.921   2.3465   9.5215   1.3695   7.7916   2.0352   10.953   1.8513   27.225   3.7378   32.617   2.8379 -5.391958 4.693082 
1 1 1    6   20   10 o   30.430   2.1869   9.7209   1.3043   9.8464   2.0615   9.6371   1.6843   30.444   3.3858   30.416   2.7689 0.2798653E-01 4.373803 
1 1 1    6   20   11 o   27.751   2.3676   8.4830   1.3036   8.1594   1.9410   8.7490   1.7595   27.088   3.5828   28.415   3.0960 -1.326376 4.735162 
1 1 1    6   20   12 o   21.229   3.0040   6.0135   1.2249   3.3787   1.9122   7.8470   1.5951   15.753   5.2132   26.706   2.9864 -10.95300 6.008022 
1 1 1    6   21    0 f   17.605   3.6239   3.1300   1.4700   1.2494   2.1552   4.7660   2.0102   13.920   5.4032   21.290   4.8306 -7.370751 7.247749 
1 1 1    6   21    1 o   76.386   1.8306   58.581   2.7964   59.037   3.9364   58.117   3.9731   76.689   2.5665   76.084   2.6110 0.6046295 3.661181 
1 1 1    6   21    2 o   73.529   1.8155   53.911   2.6585   50.304   3.5643   58.434   3.9913   70.782   2.5178   76.275   2.6163 -5.493118 3.631065 
1 1 1    6   21    3 o   36.535   2.4502   13.448   1.7780   15.698   2.5789   11.409   2.4548   39.461   3.2676   33.608   3.6521 5.853222 4.900471 
1 1 1    6   21    4 o   49.222   1.9117   24.327   1.8721   21.036   2.5709   28.040   2.7313   45.676   2.8143   52.768   2.5881 -7.092033 3.823420 
1 1 1    6   21    5 o   23.876   3.1620   6.1301   1.4526   4.5493   2.1100   7.5540   2.0026   20.537   5.1434   27.214   3.6794 -6.677063 6.323989 
1 1 1    6   21    6 o   86.712   2.8055   76.053   4.7612   71.078   6.0558   84.106   7.7051   83.267   3.6363   90.157   4.2732 -6.889496 5.610949 
1 1 1    6   21    7 f   25.673   3.1746   6.9605   1.5486   7.2162   2.5071   6.8028   1.9692   25.712   5.0555   25.634   3.8411 0.7737350E-01 6.349176 
1 1 1    6   21    8 o   14.090   3.5900   1.8904   1.2971   2.3400   1.9093   1.5051   1.7677   15.050   5.2044   13.129   4.9464 1.921063 7.180000 
1 1 1    6   21    9 o   18.516   3.4057   3.9003   1.2789   4.9059   1.9287   3.1112   1.7085   20.613   4.7693   16.420   4.8629 4.192068 6.811313 
1 1 1    6   21   10 o   12.519   3.4540   1.3434   1.2405   2.0821   1.9428   0.8351   1.6118   13.926   5.1977   11.113   4.5502 2.813246 6.907989 
1 1 1    6   21   11 o   10.098   3.0204   0.0700   1.1795  -1.8183   1.7832   1.5387   1.5727   8.0837   3.8731   12.113   4.6357 -4.029298 6.040743 
1 1 1    6   21   12 o   13.792   3.7383   2.3805   1.4941   0.7687   2.8648   2.9827   1.7511   12.429   5.5688   15.155   4.9888 -2.726268 7.476642 
1 1 1    6   22    0 o   22.765   3.3772   5.4775   1.4869   5.0317   2.1682   5.8732   2.0429   21.825   5.0613   23.705   4.4726 -1.879992 6.754313 
1 1 1    6   22    1 o   23.322   3.3803   5.7227   1.5209   5.7256   2.2320   5.7202   2.0781   23.293   4.9411   23.350   4.6141 -0.5750275E-01 6.760509 
1 1 1    6   22    2 o   56.930   1.7920   32.353   2.0329   36.067   3.0229   29.288   2.7467   59.892   2.5236   53.968   2.5448 5.923973 3.583903 
1 1 1    6   22    3 o   48.155   2.4275   21.663   2.1336   28.119   4.1341   19.319   2.4910   52.560   3.9327   43.749   2.8469 8.811371 4.855023 
1 1 1    6   22    4 o   14.787   3.6304   2.0136   1.3799   0.7882   2.1060   2.9355   1.8266   12.858   5.2225   16.716   5.0442 -3.857812 7.260725 
1 1 1    6   22    5 o   41.582   3.3023   18.037   2.5162   18.121   3.0177   17.845   4.5581   42.072   3.5863   41.092   5.5462 0.9794426 6.604675 
1 1 1    6   22    6 o   42.778   2.0023   18.451   1.6545   12.613   2.2135   25.842   2.4906   35.093   3.1538   50.463   2.4677 -15.37010 4.004546 
1 1 1    6   22    7 o   17.868   3.8305   3.4571   1.4477   4.0320   2.3895   3.1237   1.8196   18.906   5.7822   16.830   5.0257 2.075846 7.661036 
1 1 1    6   22    8 o   43.026   1.8730   19.037   1.6083   19.402   2.3621   18.722   2.1960   43.375   2.7229   42.678   2.5728 0.6975136 3.746095 
1 1 1    6   22    9 o   27.615   2.4985   8.2544   1.3618   7.4893   2.0275   8.8833   1.8382   26.257   3.8609   28.973   3.1723 -2.715899 4.996994 
1 1 1    6   22   10 o   21.990   4.1796   6.8854   1.8378   6.0341   3.4286   7.2285   2.1769   19.627   6.9556   24.353   4.6363 -4.726448 8.359148 
1 1 1    6   22   11 o   8.2909   2.7894  -1.6556   1.2916  -2.7719   1.8399  -0.5709   1.8136   7.4173   3.6390   9.1645   4.2287 -1.747191 5.578895 
1 1 1    6   23    0 o   88.051   1.9656   78.064   3.4609   80.101   4.9250   76.077   4.8646   89.190   2.7610   86.912   2.7986 2.277824 3.931273 
1 1 1    6   23    1 o   86.405   1.9588   75.289   3.3831   75.501   4.7103   75.063   4.8621   86.543   2.7213   86.267   2.8181 0.2765350 3.917553 
1 1 1    6   23    2 o   77.661   1.8558   60.790   2.8800   58.962   3.9744   62.811   4.1792   76.440   2.5997   78.882   2.6490 -2.441666 3.711555 
1 1 1    6   23    3 o   93.395   4.5342   0.0000   0.0000  ?   ?    89.985   8.4694  ?   ?    93.395   4.5342      ?      ? 
1 1 1    6   23    4 o   24.428   3.1809   6.3229   1.5091   6.1008   2.2506   6.5043   2.0341   23.752   4.9050   25.104   4.0514 -1.352247 6.361862 
1 1 1    6   23    5 o   46.687   1.8457   22.045   1.7185   19.975   2.3432   24.454   2.5279   44.318   2.6436   49.056   2.5765 -4.737679 3.691494 
1 1 1    6   23    6 o   18.678   3.5167   3.9011   1.3598   2.9861   1.9481   4.7704   1.8989   16.569   5.2502   20.788   4.6802 -4.218945 7.033466 
1 1 1    6   23    7 o   15.085   5.5130   0.0000   0.0000  ?   ?    2.2645   2.1686  ?   ?    15.085   5.5130      ?      ? 
1 1 1    6   23    8 o   18.412   4.4743   3.0103   1.8417   7.2811   3.6823   1.5856   2.1268   23.342   7.1860   13.482   5.3330 9.859827 8.948680 
1 1 1    6   23    9 o   14.269   3.5754   2.1991   1.3869   0.6698   2.0922   3.3980   1.8524   11.789   5.0280   16.749   5.0847 -4.960308 7.150870 
1 1 1    6   23   10 o   12.236   3.4760   1.4147   1.3456   0.4902   1.9704   2.2226   1.8420   10.892   4.7646   13.580   5.0624 -2.688095 6.951903 
1 1 1    6   23   11 o   14.540   4.3466   0.7796   1.9808  -1.1483   2.2792   6.7303   4.0042   9.7045   4.5583   19.376   7.4023 -9.671484 8.693219 
1 1 1    6   24    0 o   59.893   1.8147   35.996   2.1657   33.845   2.9137   38.652   3.2375   57.916   2.5154   61.870   2.6164 -3.953724 3.629440 
1 1 1    6   24    1 o   19.578   4.9342   3.6461   2.6138   5.4554   3.1841  -0.0919   4.5766   22.383   6.6409   16.773   7.2997 5.609665 9.868496 
1 1 1    6   24    2 o   8.7038   2.8269  -2.1462   1.2484  -4.6915   1.8307   0.0664   1.7068   6.7545   3.3664   10.653   4.5423 -3.898461 5.653784 
1 1 1    6   24    3 o   22.512   4.1583   5.0896   1.7228   7.1605   3.3760   4.3605   2.0033   25.081   6.6290   19.942   5.0221 5.138758 8.316531 
1 1 1    6   24    4 o   19.737   4.3616   4.1128   1.8083   4.8458   3.2306   3.7783   2.1822   20.903   6.7750   18.572   5.4950 2.331448 8.723235 
1 1 1    6   24    5 o   17.554   4.2282   3.4099   1.7635   1.7360   3.4193   4.0165   2.0584   16.175   6.6260   18.932   5.2542 -2.757336 8.456354 
1 1 1    6   24    6 o   19.902   3.3586   4.4372   1.3193   4.7298   1.9098   4.1701   1.8247   20.542   4.7413   19.262   4.7583 1.279980 6.717254 
1 1 1    6   24    7 o   10.373   3.2310  -0.3444   1.3612  -1.5976   2.0087   0.7199   1.8511   9.1685   4.3015   11.577   4.8223 -2.408431 6.462006 
1 1 1    6   24    8 o   13.136   3.5709   1.3900   1.3932   2.8804   2.0615   0.1368   1.8903   15.606   5.4067   10.666   4.6663 4.939976 7.141894 
1 1 1    6   24    9 f   14.994   3.7587   2.8155   1.4209   2.4545   2.1312   3.1044   1.9064   14.345   5.4236   15.644   5.2054 -1.299265 7.517394 
1 1 1    6   24   10 o   12.114   3.9145   0.4112   2.0728   0.5920   2.5956   0.0930   3.4441   11.820   5.2983   12.407   5.7639 -0.5869503 7.829054 
1 1 1    6   25    0 o   58.752   2.8471   35.819   3.3020   37.566   4.4033   33.574   4.9913   60.558   3.6356   56.945   4.3826 3.613651 5.694257 
1 1 1    6   25    1 o   66.830   2.4020   45.234   3.2105   45.234   3.2105  ?   ?    66.830   2.4020  ?   ?       ?      ? 
1 1 1    6   25    2 o   26.554   2.8856   7.4156   1.4780   5.9861   2.0325   9.0199   2.1532   23.553   4.4764   29.555   3.6427 -6.001795 5.771223 
1 1 1    6   25    3 o   20.317   3.6182   4.5339   1.4728   4.0135   2.0315   5.1105   2.1384   19.085   5.1872   21.548   5.0455 -2.463278 7.236327 
1 1 1    6   25    4 o   30.328   2.4166   9.5901   1.4517   8.0752   2.0441   11.132   2.0621   27.813   3.6747   32.843   3.1394 -5.029472 4.833149 
1 1 1    6   25    5 o   15.923   3.6041   2.6504   1.3494   3.9224   1.9825   1.5525   1.8419   18.569   5.1575   13.278   5.0356 5.291052 7.208112 
1 1 1    6   25    6 o   30.851   2.5221   9.8850   1.5157   7.2348   1.9858   13.585   2.3462   25.878   3.8368   35.824   3.2746 -9.945984 5.044252 
1 1 1    6   25    7 o   13.362   3.4255   1.2294   1.4711  -1.8853   2.2068   3.7204   1.9736   9.3145   4.4121   17.410   5.2412 -8.095017 6.851014 
1 1 1    6   25    8 o   24.083   3.2200   7.0026   1.4926   6.8756   2.1564   7.1193   2.0680   23.731   4.7108   24.436   4.3911 -0.7046432 6.439981 
1 1 1    6   25    9 o   19.106   4.7030   6.1261   2.2534   6.5416   2.7735   5.3193   3.8649   20.818   6.2023   17.394   7.0713 3.424231 9.405960 
1 1 1    6   25   10 o   18.760   3.6772   4.9780   1.4446   4.3363   2.1460   5.5098   1.9536   17.192   5.5169   20.329   4.8631 -3.136335 7.354306 
1 1 1    6   26    0 o   13.010   3.5653   1.2509   1.3333   1.5926   1.7967   0.8323   1.9890   13.514   5.0074   12.506   5.0766 1.007548 7.130623 
1 1 1    6   26    1 o   32.785   2.2462   10.971   1.4694   10.402   1.9969   11.643   2.1701   31.872   3.1326   33.697   3.2200 -1.824955 4.492440 
1 1 1    6   26    2 o   22.054   3.3818   5.4084   1.4391   5.6577   1.9065   5.0782   2.1940   22.823   4.3335   21.285   5.1929 1.538610 6.763525 
1 1 1    6   26    3 o   58.692   1.8103   34.165   2.0912   29.179   2.6847   41.856   3.3345   53.436   2.5121   63.947   2.6072 -10.51102 3.620528 
1 1 1    6   26    4 o   24.795   3.0604   6.7418   1.4251   3.3740   1.9132   10.939   2.1359   17.234   5.1547   32.357   3.3006 -15.12284 6.120815 
1 1 1    6   26    5 o   14.117   3.7728   1.9873   1.4796   2.4456   1.9572   1.3761   2.2601   14.899   5.2578   13.335   5.4122 1.564233 7.545564 
1 1 1    6   26    6 o   18.780   3.8324   4.3986   1.5164   4.4749   2.0395   4.3044   2.2676   19.086   5.2019   18.475   5.6293 0.6110992 7.664789 
1 1 1    6   26    7 o   32.903   3.5094   0.0000   0.0000  ?   ?    12.059   2.3094  ?   ?    32.903   3.5094      ?      ? 
1 1 1    6   26    8 o   14.787   3.9536   2.4964   1.6464   4.8366   2.6343   0.9964   2.1090   17.936   6.1189   11.638   5.0083 6.297730 7.907210 
1 1 1    6   26    9 o   19.827   3.7555   5.2855   1.5149   5.4315   2.2441   5.1633   2.0532   19.917   5.4693   19.737   5.1482 0.1792145 7.511084 
1 1 1    6   27    0 o   27.298   2.5828   7.7481   1.4018   7.5078   1.8721   8.0549   2.1151   26.870   3.4836   27.726   3.8142 -0.8563786 5.165613 
1 1 1    6   27    1 o   9.8967   3.1505  -0.7483   1.3165  -1.2499   1.8116  -0.1869   1.9164   9.1155   4.2138   10.678   4.6847 -1.562307 6.301029 
1 1 1    6   27    2 o   20.804   3.5788   4.6289   1.4760   3.2532   1.8842   6.8139   2.3746   17.009   5.1212   24.599   5.0005 -7.590235 7.157660 
1 1 1    6   27    3 o   17.011   3.5973   3.1575   1.4028   1.6484   1.8877   5.0187   2.0965   13.314   5.0837   20.707   5.0911 -7.392771 7.194683 
1 1 1    6   27    4 o   25.552   3.0880   7.2498   1.5450   6.8497   2.0965   7.7255   2.2858   24.621   4.4177   26.483   4.3157 -1.861448 6.175920 
1 1 1    6   27    5 o   31.425   2.5398   10.715   1.5896   10.610   2.1504   10.841   2.3604   31.367   3.4278   31.482   3.7488 -0.1151752 5.079658 
1 1 1    6   27    6 o   16.723   4.8454   3.5346   2.3344   2.7698   2.7212   5.6659   4.5426   14.997   5.9994   18.449   7.6106 -3.451921 9.690880 
1 1 1    6   27    7 o   17.118   3.7806   3.9119   1.7279   0.8117   2.5252   6.6416   2.3695   12.006   5.3133   22.231   5.3797 -10.22519 7.561257 
1 1 1    6   27    8 o   28.914   2.8170   9.4993   1.6086   11.455   2.5245   8.1627   2.0873   31.308   4.0318   26.520   3.9354 4.788334 5.634010 
1 1 1    6   28    0 o   22.395   3.2802   5.5866   1.4001   5.3058   1.8083   6.0067   2.2123   21.860   4.2889   22.930   4.9642 -1.069242 6.560351 
1 1 1    6   28    1 o   13.344   3.6607   1.5326   1.3943   1.0529   1.8502   2.1631   2.1213   12.150   4.9109   14.537   5.4301 -2.386790 7.321410 
1 1 1    6   28    2 o   14.404   3.7905   2.1388   1.4813   2.6223   1.9573   1.4908   2.2661   15.277   5.2706   13.530   5.4490 1.746385 7.580905 
1 1 1    6   28    3 o   12.541   3.6301   0.9261   1.4764  -0.0301   1.9609   2.1777   2.2434   10.645   4.7004   14.437   5.5334 -3.792068 7.260260 
1 1 1    6   28    4 o   10.005   3.1796  -0.8796   1.4267  -2.8007   2.1141   0.7271   1.9333   8.4136   4.0721   11.596   4.8845 -3.182805 6.359231 
1 1 1    6   28    5 o   42.793   2.6468   20.674   2.2164   19.937   3.4534   21.190   2.8902   41.601   4.1506   43.986   3.2854 -2.385002 5.293517 
1 1 1    6   28    6 o   27.223   3.2673   9.2152   1.7105   7.5335   2.4122   10.916   2.4259   23.925   5.1873   30.521   3.9741 -6.596352 6.534647 
1 1 1    6   28    7 o   19.488   3.7695   5.4164   1.6244   3.3624   2.5468   6.8250   2.1091   15.576   5.9171   23.401   4.6717 -7.825674 7.539061 
1 1 1    6   29    0 o   12.704   3.6523   1.1361   1.4981   1.8960   1.9299  -0.0161   2.3764   13.740   5.1700   11.667   5.1602 2.072462 7.304563 
1 1 1    6   29    1 f   15.635   3.9289   2.8697   1.5331   2.7000   2.0139   3.1035   2.3642   15.188   5.3360   16.081   5.7681 -0.8929758 7.857744 
1 1 1    6   29    2 o   24.295   3.9527   7.2802   1.8276   7.2378   3.0474   7.3040   2.2839   23.572   6.3292   25.017   4.7368 -1.445190 7.905484 
1 1 1    6   29    3 o   15.312   4.6469   2.5987   2.2696   2.4727   2.5615   3.0588   4.8953   14.484   5.8097   16.139   7.2540 -1.655114 9.293732 
1 1 1    6   29    4 o   11.827   3.5155   0.1889   1.5868   2.6921   2.2550  -2.2662   2.2332   14.762   5.5796   8.8916   4.2780 5.870681 7.030917 
1 1 1    6   29    5 o   17.173   3.7850   3.9337   1.6494   1.4449   2.2975   6.5810   2.3695   12.410   5.2801   21.935   5.4244 -9.524787 7.569962 
1 1 1    6   29    6 o   44.555   2.2648   21.902   2.0136   20.016   2.7729   24.006   2.9289   42.447   3.2664   46.664   3.1383 -4.217491 4.529683 
1 1 1    6   30    0 f   10.621   3.5369  -1.5526   1.9580  -1.7400   2.8670  -1.3888   2.6804   10.670   5.0422   10.571   4.9614 0.9851170E-01 7.073829 
1 1 1    6   30    2 o   12.740   4.0505   0.5265   2.1566   0.4437   3.1841   0.5966   2.9313   12.831   5.8041   12.650   5.6513 0.1813040 8.100945 
1 1 1    6   30    3 o   15.956   4.5012   3.7374   2.1931   3.0143   3.2553   4.3384   2.9675   15.048   6.3383   16.864   6.3929 -1.815460 9.002336 
1 1 1    6   30    4 o   24.798   4.1762   9.2838   2.3664   4.4312   3.4069   13.807   3.2894   16.668   6.6942   32.927   4.9949 -16.25846 8.352360 
1 1 1    6   30    5 o   27.951   3.3920   9.7740   1.8306   7.8777   2.4884   12.011   2.7026   24.322   5.2643   31.579   4.2791 -7.257271 6.784074 
1 1 1    6   31    0 o   17.805   4.1936   4.2736   1.7292   3.1647   2.1932   6.0953   2.8111   15.358   5.5509   20.252   6.2874 -4.894042 8.387166 
1 1 1    6   31    1 o   20.357   4.0024   5.7523   1.6639   5.2560   2.1483   6.4965   2.6305   19.610   5.3362   21.104   5.9667 -1.494345 8.004784 
1 1 1    6   31    2 o   29.248   3.0525   9.9803   1.7114   7.8625   2.2119   13.139   2.7015   25.132   4.5694   33.364   4.0486 -8.232061 6.104909 
1 1 1    6   31    3 o   15.522   4.0248   3.3364   1.6770   3.9067   2.1382   2.4248   2.7034   16.845   5.5127   14.200   5.8657 2.645380 8.049601 
1 1 1    6   31    4 o   18.516   4.2000   5.5750   1.7605   5.5975   2.3314   5.5451   2.6855   19.007   5.6913   18.025   6.1780 0.9822693 8.399920 
1 1 1    6   32    0 o   40.408   2.2959   17.553   1.8240   15.074   2.3332   21.451   2.9252   36.962   3.1562   43.855   3.3351 -6.892830 4.591735 
1 1 1    6   32    1 f   35.812   2.6758   14.731   1.8660   14.278   2.3774   15.458   3.0116   35.650   3.3344   35.974   4.1858 -0.3238792 5.351501 
1 1 1    6   32    2 o   25.676   3.6454   9.0415   1.7959   7.7088   2.3718   10.833   2.7495   23.347   5.2127   28.006   5.0974 -4.658859 7.290778 
1 1 1    7    0    0 o  180.995   6.9559  331.101   25.099  331.101   25.099  ?   ?   180.995   6.9559  ?   ?  0.000000 0.000000 
1 1 1    7    0    2 o   73.648   2.2157   54.415   3.2571   54.415   3.2571  ?   ?    73.648   2.2157  ?   ?  0.000000 0.000000 
1 1 1    7    0    5 o  124.333   3.4312  155.161   8.5180  155.161   8.5180  ?   ?   124.333   3.4312  ?   ?  0.000000 0.000000 
1 1 1    7    0    6 o   49.334   2.0229   24.475   1.9887   24.475   1.9887  ?   ?    49.334   2.0229  ?   ?  0.000000 0.000000 
1 1 1    7    0    7 o   74.932   2.3272   56.365   3.4802   56.365   3.4802  ?   ?    74.932   2.3272  ?   ?  0.000000 0.000000 
1 1 1    7    0    8 o  152.681   4.1814  234.427   12.747  234.427   12.747  ?   ?   152.681   4.1814  ?   ?  0.000000 0.000000 
1 1 1    7    0    9 o   13.193   5.8184   2.5218   1.5999   2.5218   1.5999  ?   ?    13.193   5.8184  ?   ?  0.000000 0.000000 
1 1 1    7    0   10 o   50.462   3.0606   25.838   3.0653   25.838   3.0653  ?   ?    50.462   3.0606  ?   ?  0.000000 0.000000 
1 1 1    7    0   11 o   18.008   4.6221   3.8570   1.4365   3.8570   1.4365  ?   ?    18.008   4.6221  ?   ?  0.000000 0.000000 
1 1 1    7    0   13 o   5.9281   3.9578  -0.2457   1.2329  -0.2457   1.2329  ?   ?    5.9281   3.9578  ?   ?  0.000000 0.000000 
1 1 1    7    0   14 o   5.4296   3.8834  -1.9464   1.7372  -1.9464   1.7372  ?   ?    5.4296   3.8834  ?   ?  0.000000 0.000000 
1 1 1    7    0   15 o   12.799   4.9308   2.4119   1.1904   2.4119   1.1904  ?   ?    12.799   4.9308  ?   ?  0.000000 0.000000 
1 1 1    7    1    0 o   58.961   1.8412   34.738   2.1677   33.327   2.9644   36.359   3.1780   57.679   2.5698   60.243   2.6376 -2.564281 3.682478 
1 1 1    7    1    1 o   93.805   1.8669   87.228   3.4760   81.170   4.5864   95.405   5.3281   90.023   2.5474   97.586   2.7299 -7.563637 3.733856 
1 1 1    7    1    2 o   87.939   1.7802   76.913   3.1161   72.380   4.1673   82.663   4.6930   85.023   2.4507   90.856   2.5827 -5.832825 3.560329 
1 1 1    7    1    3 o  104.288   2.0566  108.779   4.2846  105.398   5.8906  112.577   6.2435  102.572   2.8714  106.003   2.9449 -3.430519 4.113128 
1 1 1    7    1    4 o   39.021   1.3758   15.229   1.0726   14.278   1.4972   16.232   1.5374   37.770   1.9820   40.272   1.9087 -2.502224 2.751611 
1 1 1    7    1    6 o  153.359   2.9567  236.329   9.0686  235.307   12.770  237.370   12.881  153.025   4.1724  153.692   4.1904 -0.6662140 5.913451 
1 1 1    7    1    7 o  162.288   3.1251  265.224   10.143  265.948   14.378  264.508   14.311  162.507   4.4238  162.068   4.4152 0.4383545 6.250116 
1 1 1    7    1    8 o   96.655   1.9637   93.574   3.7922   91.026   5.2216   96.417   5.5164   95.268   2.7405   98.041   2.8133 -2.773087 3.927438 
1 1 1    7    1    9 o   98.979   2.0144   98.375   3.9874   98.807   5.6793   97.955   5.5996   99.191   2.8628   98.767   2.8348 0.4245148 4.028835 
1 1 1    7    1   11 o   19.724   2.5335   4.3377   0.9151   5.1146   1.1615   3.0658   1.4861   22.501   2.5809   16.946   4.3604 5.555597 5.067019 
1 1 1    7    1   12 o   18.596   2.6538   3.6746   0.9678   3.0439   1.3850   4.2765   1.3530   16.780   4.1457   20.412   3.3141 -3.632330 5.307573 
1 1 1    7    1   13 o   14.046   3.0013   2.1392   0.9140   2.0555   1.2795   2.2265   1.3061   13.795   4.2336   14.297   4.2555 -0.5021963 6.002685 
1 1 1    7    1   14 o   20.518   3.1441   0.0000   0.0000  ?   ?    4.4931   1.2902  ?   ?    20.518   3.1441      ?      ? 
1 1 1    7    2    0 o  127.267   2.8496  160.832   6.1816  166.231   12.752  159.173   7.0675  128.504   4.9617  126.030   2.8039 2.474266 5.699153 
1 1 1    7    2    1 o   66.974   1.7038   45.829   2.2359   38.309   3.3234   52.047   3.0221   61.842   2.6870   72.107   2.0956 -10.26501 3.407567 
1 1 1    7    2    2 o  114.501   2.5369  133.629   5.1659  126.685   9.7783  136.318   6.0843  112.331   4.3525  116.672   2.6074 -4.340981 5.073720 
1 1 1    7    2    3 o   79.275   1.6400   62.880   2.5992   64.181   3.7397   61.664   3.6151   80.067   2.3354   78.483   2.3031 1.584282 3.280003 
1 1 1    7    2    4 o  118.115   2.2994  139.738   5.4292  136.941   7.5361  142.755   7.8285  116.889   3.2236  119.340   3.2799 -2.450706 4.598849 
1 1 1    7    2    5 o  150.421   2.8966  227.124   8.7114  223.264   12.132  231.233   12.517  149.107   4.0681  151.735   4.1247 -2.628494 5.793293 
1 1 1    7    2    6 o   60.535   1.7982   36.775   2.0606   36.909   2.5365   36.514   3.5338   60.716   2.0889   60.354   2.9276 0.3620033 3.596399 
1 1 1    7    2    7 o   50.741   1.4571   25.786   1.4786   25.475   2.0885   26.098   2.0936   50.434   2.0705   51.047   2.0506 -0.6135941 2.914131 
1 1 1    7    2    9 o   62.752   1.5762   39.420   1.9758   38.257   2.7156   40.727   2.8801   61.773   2.1981   63.731   2.2596 -1.958046 3.152336 
1 1 1    7    2   11 o   59.914   2.6934   36.297   3.2275   36.297   3.2275  ?   ?    59.914   2.6934  ?   ?       ?      ? 
1 1 1    7    2   13 o   31.189   1.6640   9.9325   1.0377   10.251   1.4751   9.6206   1.4601   31.691   2.3273   30.687   2.3790 1.003670 3.328092 
1 1 1    7    2   14 o   14.196   3.2908   2.0467   1.0458   3.3791   1.8229   1.3929   1.2769   16.707   5.0386   11.685   4.2343 5.022019 6.581567 
1 1 1    7    2   15 o   13.548   2.8187   2.2121   0.8158   2.0580   1.1964   2.3459   1.1152   13.079   4.1102   14.016   3.8584 -0.9374371 5.637428 
1 1 1    7    3    0 o   30.168   1.7386   8.3115   0.9676   11.257   1.8492   7.2008   1.1355   33.517   2.7586   26.818   2.1170 6.699551 3.477283 
1 1 1    7    3    1 o   46.151   1.4620   21.790   1.3089   15.812   1.8607   27.647   1.8417   39.741   2.3410   52.562   1.7519 -12.82143 2.923967 
1 1 1    7    3    2 f   63.887   1.5760   42.721   1.8791   35.214   3.1377   46.920   2.3464   59.297   2.6458   68.476   1.7133 -9.179070 3.152053 
1 1 1    7    3    3 o   29.597   1.6280   8.5633   0.8875   9.2956   1.6376   8.2587   1.0561   30.466   2.6875   28.728   1.8381 1.738241 3.255921 
1 1 1    7    3    4 o  124.924   2.7964  155.318   5.9918  159.052   12.223  154.137   6.8744  125.798   4.8582  124.050   2.7708 1.747948 5.592773 
1 1 1    7    3    5 o  134.541   2.6190  181.366   7.0378  187.130   10.278  176.279   9.6567  136.542   3.7637  132.540   3.6430 4.002594 5.238013 
1 1 1    7    3    6 o   29.391   2.5617   8.6545   1.5058   8.6545   1.5058  ?   ?    29.391   2.5617  ?   ?       ?      ? 
1 1 1    7    3    7 o  145.181   2.8079  211.449   8.1370  203.656   11.094  220.523   11.971  142.308   3.8978  148.053   4.0428 -5.744507 5.615819 
1 1 1    7    3    8 o   32.797   2.6424   10.787   1.7333   10.787   1.7333  ?   ?    32.797   2.6424  ?   ?       ?      ? 
1 1 1    7    3   10 o   44.905   2.7402   0.0000   0.0000  ?   ?    20.296   2.4610  ?   ?    44.905   2.7402      ?      ? 
1 1 1    7    3   11 o   44.568   2.4870   20.055   2.2168   20.055   2.2168  ?   ?    44.568   2.4870  ?   ?       ?      ? 
1 1 1    7    3   12 o   35.565   2.2404   0.0000   0.0000  ?   ?    12.800   1.5936  ?   ?    35.565   2.2404      ?      ? 
1 1 1    7    3   13 o   28.494   1.8514   8.4059   1.0459   7.4562   1.5169   9.2664   1.4439   26.887   2.8209   30.101   2.3985 -3.213842 3.702776 
1 1 1    7    3   14 o   9.9950   2.6053   0.1777   0.8884  -1.9435   1.2957   2.0602   1.2206   6.5359   3.1689   13.454   4.1362 -6.918098 5.210636 
1 1 1    7    3   15 f   24.520   1.8133   6.4336   0.8872   6.4391   1.2988   6.4288   1.2147   24.473   2.6534   24.567   2.4722 -0.9374428E-01 3.626653 
1 1 1    7    4    0 o   89.605   2.2208   75.771   3.4987   90.511   7.1171   71.074   4.0177   94.967   3.7472   84.244   2.3846 10.72278 4.441576 
1 1 1    7    4    1 o  102.024   2.3132  103.269   4.0480  106.386   8.2713  102.287   4.6419  102.967   4.0165  101.081   2.2961 1.886841 4.626489 
1 1 1    7    4    2 o  142.259   3.1430  205.344   7.8914  198.785   15.197  207.766   9.2340  140.540   5.4065  143.978   3.2067 -3.438400 6.285979 
1 1 1    7    4    3 o  194.067   4.5357  381.176   16.695  374.733   28.425  384.569   20.628  192.559   7.3809  195.574   5.2737 -3.015076 9.071341 
1 1 1    7    4    4 f  129.971   2.8632  173.106   6.6643  161.280   12.415  177.893   7.8988  126.685   4.8998  133.257   2.9637 -6.571732 5.726450 
1 1 1    7    4    5 f   77.466   1.9880   61.276   2.9901   54.833   4.6942   65.676   3.8788   73.951   3.1738   80.980   2.3950 -7.028183 3.976067 
1 1 1    7    4    6 o  105.463   2.9770  111.517   6.2793  111.517   6.2793  ?   ?   105.463   2.9770  ?   ?       ?      ? 
1 1 1    7    4    7 o  104.707   2.1035  108.779   4.3714  100.643   5.7653  119.784   6.7049  100.163   2.8779  109.250   3.0686 -9.087044 4.206985 
1 1 1    7    4    9 o  114.388   3.2387  131.656   7.4095  131.656   7.4095  ?   ?   114.388   3.2387  ?   ?       ?      ? 
1 1 1    7    4   11 o   61.814   2.8584   38.711   3.5338   38.711   3.5338  ?   ?    61.814   2.8584  ?   ?       ?      ? 
1 1 1    7    4   13 o   18.589   2.6021   3.8043   0.9393   2.8929   1.3716   4.6092   1.2890   16.120   4.2092   21.058   3.0605 -4.938255 5.204285 
1 1 1    7    4   14 o   17.223   2.7241   3.3509   0.9125   3.4664   1.3493   3.2537   1.2388   17.454   3.9560   16.993   3.7459 0.4610519 5.448111 
1 1 1    7    4   15 o   23.762   1.9329   6.1073   0.9165   5.5953   1.2791   6.6475   1.3139   22.681   2.8197   24.843   2.6445 -2.161612 3.865752 
1 1 1    7    5    1 o  150.284   2.8820  225.072   8.6151  241.098   13.030  212.626   11.483  154.988   4.2036  145.581   3.9438 9.406891 5.764079 
1 1 1    7    5    2 o  149.907   2.8819  225.016   8.6243  233.970   12.673  217.291   11.770  152.668   4.1504  147.146   3.9995 5.522064 5.763875 
1 1 1    7    5    4 o  177.850   3.4025  316.801   12.073  331.214   17.838  304.618   16.401  181.554   4.9126  174.146   4.7089 7.407623 6.804921 
1 1 1    7    5    5 o   19.362   2.8061   4.7054   1.1396   0.5251   1.8848   7.1144   1.4308   12.076   4.9285   26.648   2.6846 -14.57201 5.612272 
1 1 1    7    5    6 o   79.456   1.9543   62.726   2.6603   64.364   5.4400   62.211   3.0498   80.084   3.3964   78.828   1.9345 1.255440 3.908694 
1 1 1    7    5    7 o   76.861   2.0140   60.011   2.9740   56.473   4.8675   62.119   3.7568   74.994   3.2453   78.728   2.3860 -3.733818 4.027960 
1 1 1    7    5    8 o   56.453   1.5759   31.586   1.7657   34.755   2.7086   29.245   2.3284   58.884   2.3000   54.023   2.1551 4.860912 3.151834 
1 1 1    7    5    9 o   45.465   2.5897   20.755   2.3548   20.755   2.3548  ?   ?    45.465   2.5897  ?   ?       ?      ? 
1 1 1    7    5   10 o   35.452   2.3313   13.381   1.4667   11.189   2.6828   14.315   1.7516   33.173   4.0437   37.731   2.3211 -4.558121 4.662502 
1 1 1    7    5   11 o   38.676   1.6292   15.040   1.2378   11.482   1.6867   19.192   1.8220   33.706   2.5021   43.646   2.0872 -9.940350 3.258399 
1 1 1    7    5   12 o   22.027   2.3409   4.9621   1.0276   5.3151   1.5345   4.6752   1.3836   22.721   3.3769   21.333   3.2428 1.387600 4.681788 
1 1 1    7    5   13 o   19.965   2.4995   4.2847   0.9737   4.1064   1.4127   4.4460   1.3440   19.351   3.7852   20.580   3.2653 -1.229517 4.998966 
1 1 1    7    5   14 o   10.010   2.8413   0.6076   0.9003  -0.0606   1.3212   1.1869   1.2301   8.8764   3.8921   11.144   4.1404 -2.267217 5.682566 
1 1 1    7    5   15 o   18.153   2.5229   3.8810   0.8897   3.1478   1.3000   4.5270   1.2202   16.037   4.0497   20.270   3.0100 -4.233082 5.045835 
1 1 1    7    6    0 o  188.134   3.5944  355.651   13.518  349.157   18.763  362.659   19.492  186.360   5.0341  189.909   5.1320 -3.549057 7.188839 
1 1 1    7    6    1 o   74.411   1.5843   55.260   2.3535   52.685   3.2122   58.244   3.4580   72.546   2.2139   76.276   2.2667 -3.729340 3.168531 
1 1 1    7    6    2 o  133.451   2.5787  178.486   6.8799  175.226   9.5673  181.977   9.9005  132.193   3.6187  134.709   3.6748 -2.516769 5.157417 
1 1 1    7    6    3 o  195.224   3.7450  383.332   14.619  378.887   20.398  388.026   20.961  194.070   5.2554  196.378   5.3368 -2.308319 7.490044 
1 1 1    7    6    4 o  192.823   3.6894  373.754   14.219  382.235   20.562  365.983   19.683  194.904   5.2749  190.741   5.1596 4.163254 7.378733 
1 1 1    7    6    5 o   40.217   2.1975   17.878   1.5208   12.783   2.7822   20.049   1.8161   35.682   3.8986   44.752   2.0291 -9.070194 4.395010 
1 1 1    7    6    6 o   83.975   2.1728   68.839   3.3759   75.720   6.1950   65.932   4.0262   86.834   3.5672   81.116   2.4818 5.718155 4.345559 
1 1 1    7    6    7 o   86.801   1.8296   75.241   3.1679   71.562   4.2952   79.629   4.6911   84.488   2.5419   89.115   2.6321 -4.627220 3.659102 
1 1 1    7    6    8 o   18.660   5.7836   3.5276   2.3799   3.5276   2.3799  ?   ?    18.660   5.7836  ?   ?       ?      ? 
1 1 1    7    6   11 o   11.891   2.9382   0.8680   1.0762  -1.7181   1.7371   2.4792   1.3711   8.5231   3.9989   15.259   4.3057 -6.736044 5.876306 
1 1 1    7    6   12 o   65.932   2.1489   0.0000   0.0000  ?   ?    44.056   2.8337  ?   ?    65.932   2.1489      ?      ? 
1 1 1    7    6   13 o   41.692   2.0482   0.0000   0.0000  ?   ?    17.763   1.7078  ?   ?    41.692   2.0482      ?      ? 
1 1 1    7    6   14 o   28.187   1.8261   8.3452   1.0231   8.3032   1.5295   8.3792   1.3765   28.046   2.7268   28.328   2.4295 -0.2823296 3.652112 
1 1 1    7    6   15 o   17.228   2.6659   3.5774   0.8920   3.0938   1.3246   3.9786   1.2066   15.846   4.1358   18.611   3.3650 -2.764497 5.331753 
1 1 1    7    7    0 o  194.652   3.7171  380.625   14.457  391.471   21.011  370.875   19.923  197.267   5.3254  192.037   5.1872 5.230179 7.434145 
1 1 1    7    7    1 o  238.227   4.5865  571.271   21.801  595.000   32.175  551.130   29.644  242.739   6.6275  233.715   6.3419 9.024368 9.173005 
1 1 1    7    7    2 o  119.139   2.3266  142.234   5.5437  141.410   7.8097  143.071   7.8705  118.791   3.2871  119.486   3.2935 -0.6950607 4.653211 
1 1 1    7    7    3 o  158.020   3.0345  250.655   9.5901  249.273   13.505  252.061   13.621  157.581   4.2850  158.458   4.2979 -0.8768616 6.069055 
1 1 1    7    7    4 o  196.506   3.7613  388.941   14.781  392.051   21.082  385.934   20.729  197.273   5.3433  195.740   5.2951 1.532104 7.522580 
1 1 1    7    7    5 o  113.145   2.7650  128.771   5.8770  127.954   10.233  129.173   7.1790  112.793   4.5363  113.496   3.1627 -0.7029877 5.529954 
1 1 1    7    7    6 o  141.710   3.4057  198.123   8.8538  213.390   16.413  191.856   10.515  145.261   5.6494  138.159   3.8054 7.102570 6.811482 
1 1 1    7    7    8 o   68.545   2.3441   47.072   3.2062   45.055   4.3600   49.449   4.7313   66.957   3.2559   70.133   3.3731 -3.176399 4.688123 
1 1 1    7    7    9 o   99.683   4.0495   0.0000   0.0000  ?   ?   100.475   8.0733  ?   ?    99.683   4.0495      ?      ? 
1 1 1    7    7   10 o   34.563   2.3428   0.0000   0.0000  ?   ?    12.031   1.6195  ?   ?    34.563   2.3428      ?      ? 
1 1 1    7    7   11 o   41.492   2.1927   0.0000   0.0000  ?   ?    17.398   1.8196  ?   ?    41.492   2.1927      ?      ? 
1 1 1    7    7   12 o   24.721   2.2886   6.1557   1.1125   7.2136   1.7836   5.4820   1.4233   26.379   3.3807   23.064   3.0855 3.314716 4.577118 
1 1 1    7    7   13 o   33.867   1.6942   11.851   1.1412   11.606   1.6948   12.054   1.5435   33.487   2.5305   34.247   2.2536 -0.7595482 3.388483 
1 1 1    7    7   14 o   15.299   3.0028   2.7452   0.9477   3.4523   1.4696   2.2418   1.2400   16.878   4.3321   13.719   4.1593 3.159113 6.005560 
1 1 1    7    7   15 o   21.010   2.3781   5.0812   0.9499   4.1085   1.3862   5.9424   1.3043   18.602   3.8557   23.418   2.7849 -4.816320 4.756257 
1 1 1    7    8    0 o   41.032   2.0513   16.852   1.6834   16.852   1.6834  ?   ?    41.032   2.0513  ?   ?       ?      ? 
1 1 1    7    8    1 o   97.199   2.7649   0.0000   0.0000  ?   ?    94.623   5.3748  ?   ?    97.199   2.7649      ?      ? 
1 1 1    7    8    2 o  183.539   3.5112  338.522   12.885  343.351   18.491  333.963   17.965  184.804   5.0028  182.275   4.9281 2.529587 7.022388 
1 1 1    7    8    3 o  185.304   3.5492  344.613   13.139  334.785   18.067  355.643   19.141  182.517   4.9495  188.091   5.0881 -5.573380 7.098327 
1 1 1    7    8    4 o  111.877   2.2121  125.398   4.9468  127.803   7.1446  123.183   6.8559  112.904   3.1640  110.850   3.0924 2.053192 4.424258 
1 1 1    7    8    5 o   57.888   1.5900   33.596   1.8380   31.462   2.6003   35.728   2.5983   56.046   2.3198   59.731   2.1750 -3.684692 3.179946 
1 1 1    7    8    6 o   75.470   1.7072   56.959   2.5691   58.569   3.8048   55.610   3.4830   76.443   2.4887   74.496   2.3377 1.946373 3.414419 
1 1 1    7    8    7 o   93.670   2.7728   86.894   5.1421   98.000   7.9959   79.062   6.7149   98.675   4.0517   88.665   3.7866 10.00916 5.545681 
1 1 1    7    8    8 o   52.828   1.6642   27.872   1.7468   28.949   2.6465   27.040   2.3252   53.722   2.4632   51.934   2.2387 1.788338 3.328490 
1 1 1    7    8    9 o   68.439   2.1589   43.648   2.5434   54.245   5.3843   40.604   2.8856   73.280   3.6738   63.598   2.2686 9.681156 4.317791 
1 1 1    7    8   10 o   14.031   3.6873   1.4311   1.3855   0.7228   1.7931   2.4805   2.1825   12.000   4.8410   16.062   5.5632 -4.061930 7.374603 
1 1 1    7    8   11 o   49.698   2.9631   0.0000   0.0000  ?   ?    25.229   2.9453  ?   ?    49.698   2.9631      ?      ? 
1 1 1    7    8   12 o   62.913   2.1166   0.0000   0.0000  ?   ?    40.185   2.6632  ?   ?    62.913   2.1166      ?      ? 
1 1 1    7    8   13 o   20.289   2.6697   4.6292   1.0333   3.7719   1.5747   5.2775   1.3694   18.167   4.3789   22.411   3.0552 -4.243330 5.339324 
1 1 1    7    8   14 o   15.688   2.6717   2.9353   0.9618   0.9351   1.4101   4.6750   1.3151   10.669   4.2976   20.708   3.1754 -10.03894 5.343431 
1 1 1    7    8   15 o   11.953   4.3567   1.6234   1.3535   1.6234   1.3535  ?   ?    11.953   4.3567  ?   ?       ?      ? 
1 1 1    7    9    0 o   84.208   1.7370   70.558   2.9112   66.812   3.8925   75.313   4.3857   81.691   2.3824   86.726   2.5285 -5.034607 3.474095 
1 1 1    7    9    2 f  147.598   2.8720  214.403   8.3519  242.548   13.261  195.900   10.752  155.447   4.2655  139.750   3.8470 15.69661 5.744037 
1 1 1    7    9    3 o   48.663   1.4746   23.737   1.4325   22.041   2.0257   25.433   2.0259   46.921   2.1586   50.405   2.0096 -3.484413 2.949289 
1 1 1    7    9    4 o  119.178   2.3471  142.225   5.5871  146.703   8.1544  138.264   7.6705  120.938   3.3713  117.418   3.2663 3.519203 4.694119 
1 1 1    7    9    5 o   67.159   1.6225   45.082   2.1714   46.285   3.2290   44.090   2.9339   67.970   2.3753   66.347   2.2110 1.623016 3.245085 
1 1 1    7    9    6 o   88.084   2.5924   0.0000   0.0000  ?   ?    77.792   4.5670  ?   ?    88.084   2.5924      ?      ? 
1 1 1    7    9    8 o   19.919   3.5678   4.3263   1.4604   2.7871   2.2425   5.4599   1.9245   16.968   5.6456   22.871   4.3638 -5.903234 7.135544 
1 1 1    7    9    9 o   85.338   2.6987   73.798   4.6015   69.995   6.5044   77.608   6.5106   83.109   3.9132   87.568   3.7175 -4.459007 5.397494 
1 1 1    7    9   10 o   29.030   2.4181   8.9679   1.3388   6.6215   2.0302   10.773   1.7809   25.423   3.9930   32.637   2.7284 -7.214127 4.836129 
1 1 1    7    9   11 o   33.524   2.0896   10.700   1.3136   9.4082   1.5663   13.761   2.4115   30.430   2.5737   36.618   3.2927 -6.188549 4.179195 
1 1 1    7    9   12 o   21.547   2.8440   4.9436   1.1578   4.5525   1.4757   5.5699   1.8675   20.547   3.7285   22.548   4.2955 -2.001638 5.687965 
1 1 1    7    9   13 o   34.045   1.7520   12.235   1.1645   9.5245   1.6781   14.754   1.6173   30.183   2.7798   37.906   2.1333 -7.723278 3.504086 
1 1 1    7    9   14 o   14.375   3.0998   2.4724   0.9697   2.7443   1.4320   2.2421   1.3179   15.035   4.4520   13.715   4.3145 1.320001 6.199603 
1 1 1    7    9   15 o   23.061   2.9860   5.8380   1.3772   5.8380   1.3772  ?   ?    23.061   2.9860  ?   ?       ?      ? 
1 1 1    7   10    0 o  168.787   3.2322  286.082   10.911  287.173   15.484  285.006   15.377  169.105   4.5781  168.468   4.5638 0.6368866 6.464315 
1 1 1    7   10    1 o   77.674   2.3704   0.0000   0.0000  ?   ?    60.405   3.6823  ?   ?    77.674   2.3704      ?      ? 
1 1 1    7   10    2 o   96.854   1.9665   93.711   3.8012   97.680   5.5988   90.318   5.1774   98.748   2.8349   94.960   2.7261 3.787994 3.932987 
1 1 1    7   10    3 o   47.118   1.5429   22.282   1.4503   21.157   2.0903   23.326   2.0140   45.966   2.2737   48.270   2.0862 -2.304413 3.085789 
1 1 1    7   10    4 o   82.064   2.5693   67.474   4.2169   67.474   4.2169  ?   ?    82.064   2.5693  ?   ?       ?      ? 
1 1 1    7   10    6 o   33.677   3.2042   11.300   2.0501   8.1383   2.7002   15.602   3.1501   27.975   5.0071   39.379   3.9997 -11.40406 6.408481 
1 1 1    7   10    7 o   74.649   1.7562   55.800   2.6199   53.782   3.6175   58.026   3.7993   73.233   2.4699   76.065   2.4974 -2.831963 3.512460 
1 1 1    7   10    8 o   74.698   2.5720   56.441   3.8256   54.059   5.6071   58.515   5.2326   73.185   3.8307   76.211   3.4330 -3.025719 5.143930 
1 1 1    7   10    9 o  129.350   2.5791  169.459   6.6634  174.021   9.7223  165.419   9.1506  130.956   3.7120  127.743   3.5817 3.213593 5.158227 
1 1 1    7   10   10 o   23.285   2.9002   5.5936   1.2864   5.9665   2.0874   5.3652   1.6335   23.649   4.5766   22.920   3.5635 0.7298260 5.800337 
1 1 1    7   10   11 o   49.432   1.6367   24.472   1.6007   26.624   2.4892   22.956   2.0901   51.231   2.4294   47.633   2.1940 3.597454 3.273435 
1 1 1    7   10   12 o   23.376   2.6222   5.6491   1.1776   4.4467   1.5285   7.4049   1.8470   20.179   3.9276   26.574   3.4753 -6.394863 5.244430 
1 1 1    7   10   13 o   11.211   3.2048   0.4542   1.2322   2.0562   1.7424  -1.1483   1.7428   13.684   4.9475   8.7374   4.0749 4.946340 6.409619 
1 1 1    7   10   14 o   14.623   4.4513   2.6468   1.4183   2.6468   1.4183  ?   ?    14.623   4.4513  ?   ?       ?      ? 
1 1 1    7   10   15 o   7.1188   2.3812  -1.0743   0.9103  -1.6302   1.2821  -0.5093   1.2926   6.5146   3.1566   7.7230   3.5660 -1.208424 4.762434 
1 1 1    7   11    0 o  161.136   3.0906  260.646   9.9585  263.807   14.240  257.620   13.932  162.089   4.3927  160.184   4.3487 1.905579 6.181185 
1 1 1    7   11    1 o  113.773   2.2440  129.636   5.1040  127.248   7.0927  132.200   7.3504  112.689   3.1470  114.857   3.1998 -2.168015 4.488025 
1 1 1    7   11    2 o  160.708   3.0964  258.586   9.9228  271.945   14.734  247.497   13.423  164.474   4.4791  156.943   4.2765 7.530869 6.192810 
1 1 1    7   11    3 o   77.638   1.7241   60.350   2.6755   61.042   3.8594   59.709   3.7123   78.065   2.4719   77.211   2.4040 0.8536453 3.448121 
1 1 1    7   11    4 o  197.429   3.7964  392.628   14.968  379.987   20.503  407.052   21.902  194.063   5.2827  200.796   5.4537 -6.733353 7.592761 
1 1 1    7   11    5 o   72.715   2.4206   52.376   3.4827   48.396   4.5426   58.051   5.4245   69.425   3.2716   76.005   3.5685 -6.580452 4.841231 
1 1 1    7   11    6 o   86.776   1.8855   75.517   3.2724   75.323   4.6322   75.711   4.6234   86.664   2.6725   86.889   2.6606 -0.2245026 3.771049 
1 1 1    7   11    7 o  135.535   5.4167  186.376   14.683  186.376   14.683  ?   ?   135.535   5.4167  ?   ?       ?      ? 
1 1 1    7   11    8 o   48.977   1.9747   24.387   1.8733   25.265   2.3945   23.001   3.0078   50.163   2.3867   47.792   3.1468 2.371876 3.949453 
1 1 1    7   11    9 o   50.695   1.6839   25.398   1.6884   29.299   2.6389   22.695   2.1968   53.918   2.4471   47.473   2.3138 6.444206 3.367791 
1 1 1    7   11   10 o   46.309   1.7245   21.902   1.5826   19.616   2.3146   23.910   2.1688   43.973   2.6319   48.646   2.2292 -4.672977 3.449038 
1 1 1    7   11   11 o   41.819   1.7150   17.818   1.4210   17.614   2.1544   17.975   1.8905   41.556   2.5922   42.082   2.2463 -0.5257950 3.430030 
1 1 1    7   11   12 o   20.907   2.8522   4.8924   1.1321   4.4124   1.8108   5.2005   1.4505   19.600   4.6777   22.214   3.2648 -2.613359 5.704378 
1 1 1    7   11   13 o   22.990   5.6326   6.5818   2.5730   6.5818   2.5730  ?   ?    22.990   5.6326  ?   ?       ?      ? 
1 1 1    7   11   14 o   11.946   3.1857   1.5558   0.9965   1.3466   1.2276   1.9600   1.7066   11.097   4.1336   12.794   4.8486 -1.696905 6.371459 
1 1 1    7   12    0 o  161.281   3.0943  261.071   9.9774  265.469   14.342  256.947   13.889  162.592   4.4106  159.971   4.3410 2.620529 6.188507 
1 1 1    7   12    1 o  114.149   2.2533  130.635   5.1441  131.992   7.3224  129.312   7.2281  114.734   3.1910  113.564   3.1824 1.169952 4.506686 
1 1 1    7   12    2 o   39.600   1.7295   15.596   1.3629   13.584   1.8503   17.981   2.0149   36.827   2.5122   42.373   2.3776 -5.546513 3.458931 
1 1 1    7   12    3 f  132.969   3.6981   0.0000   0.0000  ?   ?   177.529   9.8346  ?   ?   132.969   3.6981      ?      ? 
1 1 1    7   12    4 o   61.286   3.1001   37.690   3.7999   37.690   3.7999  ?   ?    61.286   3.1001  ?   ?       ?      ? 
1 1 1    7   12    5 o   21.125   3.3299   4.8233   1.4136   2.9088   2.1272   6.3372   1.8917   17.145   5.4917   25.105   3.7675 -7.959805 6.659823 
1 1 1    7   12    6 o   53.117   2.5754   28.255   2.6464   28.889   4.3538   27.884   3.3327   53.548   4.0653   52.686   3.1628 0.8628464 5.150739 
1 1 1    7   12    7 o   63.331   1.9904   40.134   2.4046   39.755   2.9759   40.846   4.0815   62.946   2.3639   63.716   3.2029 -0.7691269 3.980779 
1 1 1    7   12    8 o   53.888   1.7752   29.217   1.9087   28.874   2.7885   29.518   2.6180   53.580   2.6022   54.196   2.4153 -0.6159019 3.550387 
1 1 1    7   12    9 o   63.136   1.7057   39.833   2.1405   34.278   2.8872   46.614   3.1897   58.279   2.4770   67.993   2.3456 -9.714180 3.411388 
1 1 1    7   12   10 o   39.592   1.8980   15.184   1.4662   20.294   2.3980   12.133   1.8530   44.656   2.6850   34.528   2.6833 10.12780 3.795939 
1 1 1    7   12   11 o   50.678   1.6739   26.289   1.6883   24.013   2.4307   28.411   2.3468   48.491   2.5063   52.864   2.2196 -4.372948 3.347854 
1 1 1    7   12   12 o   11.209   3.2195   0.8356   1.1160   0.6699   1.7645   0.9461   1.4409   11.311   4.7097   11.108   4.3909 0.2034273 6.439005 
1 1 1    7   12   13 o   7.6641   2.6401  -2.5474   1.2580  -1.7505   1.9495  -3.1161   1.6468   8.5730   4.0936   6.7551   3.3352 1.817866 5.280250 
1 1 1    7   12   14 o   9.8825   2.9738   0.5105   0.9977   0.2696   1.2559   0.9228   1.6428   8.9258   3.8532   10.839   4.5307 -1.913285 5.947662 
1 1 1    7   13    0 o  123.864   2.4248  153.323   5.9897  146.785   8.1087  161.176   8.8861  120.977   3.3513  126.751   3.5054 -5.774017 4.849644 
1 1 1    7   13    1 o  135.252   2.6320  183.492   7.1167  180.056   9.8937  187.176   10.245  133.945   3.6932  136.560   3.7509 -2.614807 5.263958 
1 1 1    7   13    2 o  140.080   2.7345  197.068   7.6607  198.229   10.903  195.935   10.766  140.486   3.8804  139.675   3.8540 0.8109589 5.469059 
1 1 1    7   13    3 o   62.131   2.4088   39.032   2.9423   40.382   3.8618   37.164   4.5426   63.446   3.0434   60.816   3.7347 2.629459 4.817688 
1 1 1    7   13    4 o   17.263   6.0650   0.0000   0.0000  ?   ?    2.6699   2.6018  ?   ?    17.263   6.0650      ?      ? 
1 1 1    7   13    5 o  152.285   4.2219  234.836   12.845  226.820   17.675  243.808   18.699  149.557   5.9092  155.012   6.0316 -5.454620 8.443879 
1 1 1    7   13    6 o   93.768   1.9935   87.751   3.7232   93.701   5.5817   82.982   4.9974   96.607   2.8889   90.930   2.7479 5.676529 3.987055 
1 1 1    7   13    7 o  123.677   2.4818  154.196   6.1383  155.085   8.7483  153.335   8.6150  124.023   3.5269  123.331   3.4926 0.6918564 4.963597 
1 1 1    7   13    8 o   32.501   2.2490   10.624   1.4514   11.144   2.2090   10.229   1.9252   33.180   3.3288   31.821   3.0251 1.358616 4.497968 
1 1 1    7   13    9 o   68.908   1.7159   47.960   2.3639   46.446   3.3456   49.470   3.3404   67.811   2.4669   70.006   2.3858 -2.195282 3.431836 
1 1 1    7   13   10 o  104.141   2.1727  110.698   4.5208  106.544   6.2249  115.334   6.5764  102.095   3.0486  106.187   3.0966 -4.091438 4.345421 
1 1 1    7   13   11 o   14.372   3.4770   2.1262   1.1913   2.3468   1.8378   1.9663   1.5646   14.940   5.1108   13.804   4.7157 1.136058 6.953950 
1 1 1    7   13   12 o   16.927   3.9174   3.0440   1.5190   1.9260   1.8956   5.0501   2.5393   13.734   5.1325   20.120   5.9195 -6.386239 7.834707 
1 1 1    7   13   13 o   28.997   2.1295   9.2556   1.2039   7.7443   1.8007   10.477   1.6191   26.523   3.3945   31.470   2.5724 -4.947172 4.259095 
1 1 1    7   13   14 o   9.1559   2.8626   0.0598   1.0304   0.3705   1.3010  -0.4632   1.6880   9.2549   3.9565   9.0569   4.1380 0.1979189 5.725101 
1 1 1    7   14    0 o   75.521   1.6988   57.080   2.5648   58.689   3.6918   55.579   3.5659   76.548   2.4114   74.493   2.3934 2.054916 3.397595 
1 1 1    7   14    1 o  120.326   2.3757  145.263   5.7172  145.514   8.1035  145.014   8.0672  120.429   3.3644  120.223   3.3551 0.2061157 4.751448 
1 1 1    7   14    2 o   42.633   2.7233   17.588   2.2692   15.243   2.8611   21.565   3.7257   38.954   3.6724   46.312   4.0224 -7.357918 5.446681 
1 1 1    7   14    3 o  135.508   5.4063  185.664   14.652  185.664   14.652  ?   ?   135.508   5.4063  ?   ?       ?      ? 
1 1 1    7   14    4 o  191.170   5.2696  372.386   20.116  359.260   27.531  387.419   29.465  187.625   7.3367  194.715   7.5662 -7.089951 10.53915 
1 1 1    7   14    5 o   38.444   2.2092   14.961   1.6812   12.590   2.3895   17.285   2.3659   35.390   3.3760   41.498   2.8506 -6.108353 4.418479 
1 1 1    7   14    6 o   40.847   2.1422   16.917   1.7350   14.919   2.5122   18.739   2.3991   38.504   3.2622   43.190   2.7774 -4.686516 4.284388 
1 1 1    7   14    7 o   94.319   2.0538   89.559   3.8737   89.557   5.5236   89.562   5.4340   94.313   2.9283   94.326   2.8804 -0.1298523E-01 4.107561 
1 1 1    7   14    8 f   70.333   1.7721   49.597   2.4812   53.006   3.7328   46.899   3.3211   72.467   2.5755   68.198   2.4349 4.268784 3.544286 
1 1 1    7   14    9 o   51.350   1.7781   26.557   1.8108   28.039   2.7740   25.456   2.3903   52.555   2.6392   50.145   2.3834 2.410458 3.556113 
1 1 1    7   14   10 o   31.150   2.1039   9.9188   1.3056   10.339   1.9492   9.5771   1.7583   31.719   3.0726   30.580   2.8749 1.139385 4.207845 
1 1 1    7   14   11 o   29.952   3.1261   9.3013   1.8251   7.5473   2.2951   12.319   3.0102   26.337   4.3572   33.568   4.4838 -7.230820 6.252177 
1 1 1    7   14   12 o   12.650   3.2937   1.3977   1.1737   2.7033   1.7086   0.2309   1.6152   15.169   4.9278   10.131   4.3716 5.037601 6.587470 
1 1 1    7   14   13 o   22.344   2.6941   5.7793   1.1758   5.5786   1.6884   5.9683   1.6385   21.689   4.0429   22.999   3.5620 -1.310299 5.388244 
1 1 1    7   14   14 o   13.058   3.2281   2.1950   1.0955   1.2935   1.6550   2.8980   1.4615   11.267   4.6117   14.849   4.5183 -3.581200 6.456199 
1 1 1    7   15    0 o  158.456   3.0670  252.453   9.7171  248.878   13.553  256.235   13.940  157.308   4.3077  159.603   4.3670 -2.295395 6.134055 
1 1 1    7   15    2 o   25.842   4.1246   6.6524   2.0271   8.7231   3.4008   5.5111   2.5247   28.797   6.0921   22.888   5.5621 5.908306 8.249223 
1 1 1    7   15    3 o  121.744   3.4911  148.909   8.5004  148.909   8.5004  ?   ?   121.744   3.4911  ?   ?       ?      ? 
1 1 1    7   15    4 o   67.650   2.2320   46.272   2.8099   45.116   4.9572   46.819   3.4107   66.969   3.7011   68.332   2.4957 -1.362274 4.463942 
1 1 1    7   15    5 o   64.454   1.7846   41.091   2.2840   36.547   3.0220   47.144   3.4880   60.358   2.5033   68.549   2.5442 -8.190514 3.569249 
1 1 1    7   15    6 o   74.722   1.8400   55.695   2.7401   50.559   3.7042   61.902   4.0719   70.943   2.6107   78.501   2.5935 -7.558319 3.679952 
1 1 1    7   15    7 o   57.023   1.8133   32.306   2.0531   27.844   2.7376   38.041   3.1038   52.578   2.6034   61.468   2.5247 -8.890831 3.626562 
1 1 1    7   15    8 o   29.999   2.5248   9.4291   1.4664   6.9841   2.1234   11.658   2.0275   26.090   4.0694   33.907   2.9898 -7.816952 5.049661 
1 1 1    7   15    9 o   48.779   1.6902   24.076   1.6459   24.909   2.4160   23.355   2.2483   49.550   2.4379   48.007   2.3416 1.543018 3.380327 
1 1 1    7   15   10 o   29.139   3.2496   8.8254   1.8534   7.8134   2.3462   10.506   3.0229   27.096   4.3293   31.182   4.8472 -4.085651 6.499139 
1 1 1    7   15   11 o   9.1801   2.9273  -0.5026   1.1290  -0.4700   1.7007  -0.5282   1.5095   9.5017   4.2729   8.8584   4.0023 0.6433105 5.854571 
1 1 1    7   15   12 o   21.498   2.9335   5.3954   1.2161   5.4855   1.7323   5.3078   1.7076   21.683   4.1429   21.313   4.1542 0.3696594 5.866908 
1 1 1    7   15   13 f   14.481   3.3596   2.7357   1.1719   1.8757   1.7512   3.4332   1.5771   12.634   4.8775   16.327   4.6214 -3.693004 6.719147 
1 1 1    7   16    0 o   55.054   2.9171   30.403   3.2120   30.403   3.2120  ?   ?    55.054   2.9171  ?   ?       ?      ? 
1 1 1    7   16    1 o   90.174   1.9363   81.444   3.4884   83.744   5.0740   79.382   4.8038   91.376   2.7764   88.971   2.6997 2.404518 3.872549 
1 1 1    7   16    2 o   91.803   1.9613   84.516   3.6008   83.328   5.0614   85.734   5.1239   91.150   2.7764   92.457   2.7710 -1.306908 3.922595 
1 1 1    7   16    3 o  111.520   2.2778  124.813   5.0780  121.854   7.0468  128.011   7.3239  110.149   3.1988  112.891   3.2438 -2.741547 4.555689 
1 1 1    7   16    4 o   60.187   1.7905   36.337   2.1466   36.306   3.1814   36.363   2.9084   60.155   2.6443   60.219   2.4149 -0.6354904E-01 3.581058 
1 1 1    7   16    5 o   29.072   2.9692   9.0159   1.5656   5.1379   2.1865   13.096   2.2428   22.063   5.0602   36.080   3.1080 -14.01775 5.938469 
1 1 1    7   16    6 o   40.732   2.0582   16.820   1.6654   15.087   2.4062   18.414   2.3073   38.684   3.1101   42.781   2.6966 -4.096813 4.116348 
1 1 1    7   16    7 o   74.786   2.2972   56.004   3.1647   54.838   3.7809   58.732   5.7834   73.711   2.5647   75.862   3.8118 -2.150993 4.594335 
1 1 1    7   16    8 o   31.491   2.3707   10.234   1.4735   8.4080   2.0909   12.036   2.0768   28.608   3.6544   34.374   3.0209 -5.765753 4.741413 
1 1 1    7   16    9 o   34.267   3.0003   12.079   1.9965   11.437   2.5108   13.182   3.2924   33.208   3.7804   35.326   4.6601 -2.117245 6.000655 
1 1 1    7   16   10 o   16.377   3.1280   2.2223   1.2772   5.8439   2.0009  -0.2679   1.6592   22.955   4.5194   9.7992   4.3257 13.15550 6.255955 
1 1 1    7   16   11 o   19.314   3.2368   4.3420   1.2332   4.7670   1.7682   3.9395   1.7207   20.307   4.4741   18.321   4.6788 1.986235 6.473685 
1 1 1    7   16   12 o   8.2851   2.7686  -2.5323   1.2833  -5.0845   1.7852   0.1971   1.8461   6.1687   3.1111   10.401   4.5805 -4.232754 5.537130 
1 1 1    7   16   13 o   27.105   2.2799   8.1939   1.2232   7.6020   1.8128   8.6888   1.6574   25.973   3.4897   28.237   2.9348 -2.263891 4.559762 
1 1 1    7   17    0 o  204.993   3.9517  425.367   16.202  425.307   22.917  425.427   22.908  204.978   5.5902  205.008   5.5870 -0.3031921E-01 7.903456 
1 1 1    7   17    1 o  157.604   3.0617  249.188   9.6208  262.174   14.301  238.451   13.003  161.314   4.4325  153.895   4.2248 7.418854 6.123413 
1 1 1    7   17    2 o   37.688   2.0318   14.441   1.5113   12.347   2.2048   16.296   2.0757   35.064   3.1439   40.311   2.5745 -5.247040 4.063572 
1 1 1    7   17    3 o   46.069   1.8879   21.362   1.7313   19.014   2.4505   23.702   2.4464   43.524   2.8151   48.613   2.5162 -5.089283 3.775731 
1 1 1    7   17    4 o   50.726   1.8810   25.710   1.8927   21.418   2.5843   30.677   2.7797   46.170   2.7987   55.282   2.5141 -9.111492 3.762097 
1 1 1    7   17    5 o  116.049   3.3189   0.0000   0.0000  ?   ?   135.777   7.7032  ?   ?   116.049   3.3189      ?      ? 
1 1 1    7   17    6 o   48.863   1.8376   24.062   1.7944   22.806   2.5166   25.361   2.5593   47.559   2.6458   50.167   2.5508 -2.607792 3.675184 
1 1 1    7   17    7 o   35.252   2.8498   11.290   1.7858   9.7922   2.0436   16.128   3.6731   31.024   3.2936   39.481   4.6517 -8.456806 5.699683 
1 1 1    7   17    8 o   30.267   3.5277   9.6709   1.9271   9.3791   2.3168   10.326   3.4719   30.085   3.8504   30.449   5.9121 -0.3647537 7.055441 
1 1 1    7   17    9 o   59.032   1.6961   35.468   2.0010   33.830   2.7747   37.244   2.8884   57.608   2.4082   60.455   2.3889 -2.846725 3.392124 
1 1 1    7   17   10 o   35.593   1.9789   13.153   1.3873   13.472   2.1665   12.932   1.8062   35.838   3.0227   35.349   2.5548 0.4885178 3.957738 
1 1 1    7   17   11 o   27.297   2.3289   8.0009   1.2654   7.4649   1.8333   8.4885   1.7487   26.315   3.4835   28.279   3.0919 -1.964262 4.657733 
1 1 1    7   17   12 o   21.642   3.5805   6.6675   1.4940   4.5921   2.8205   7.4769   1.7614   17.463   6.2966   25.821   3.4108 -8.358343 7.161082 
1 1 1    7   17   13 f   13.276   3.7073   1.9599   1.2956   3.4503   2.5761   1.4553   1.4990   15.111   5.8988   11.440   4.4924 3.670740 7.414636 
1 1 1    7   18    0 o   43.890   1.9379   19.289   1.6873   16.120   2.3254   22.813   2.4521   40.081   2.9008   47.699   2.5704 -7.617680 3.875814 
1 1 1    7   18    1 o   43.223   1.9549   18.466   1.6771   21.320   2.5664   16.339   2.2157   46.094   2.7839   40.353   2.7453 5.740208 3.909844 
1 1 1    7   18    2 o  140.746   2.7673  199.249   7.7811  205.312   11.330  193.837   10.705  142.755   3.9683  138.736   3.8581 4.018250 5.534606 
1 1 1    7   18    3 o   30.810   2.6238   9.7179   1.5915   8.2261   2.3342   11.014   2.1755   28.539   4.0895   33.080   3.2883 -4.541443 5.247517 
1 1 1    7   18    4 o   26.566   3.0652   7.3020   1.5758   6.1818   2.2301   8.4191   2.2270   24.268   4.7645   28.864   3.8577 -4.595816 6.130447 
1 1 1    7   18    5 o   51.280   1.9197   26.280   1.9597   28.812   2.9497   24.280   2.6221   53.466   2.7585   49.093   2.6705 4.372498 3.839393 
1 1 1    7   18    6 o   88.946   2.7805   0.0000   0.0000  ?   ?    80.038   4.9463  ?   ?    88.946   2.7805      ?      ? 
1 1 1    7   18    7 o  108.852   3.2960  123.363   7.1162  117.525   9.3915  131.234   10.905  106.100   4.4258  111.604   4.8854 -5.504364 6.592054 
1 1 1    7   18    8 o   41.668   1.8957   17.758   1.5710   15.660   2.2238   19.849   2.2196   39.154   2.8398   44.182   2.5119 -5.027576 3.791336 
1 1 1    7   18    9 o   10.957   3.2071  -0.0024   1.2373   1.6250   1.8174  -1.4083   1.6892   13.379   5.0204   8.5341   3.9924 4.844814 6.414298 
1 1 1    7   18   10 o   30.586   2.2046   9.9207   1.3374   9.3132   1.9811   10.429   1.8128   29.601   3.3464   31.572   2.8709 -1.971258 4.409164 
1 1 1    7   18   11 o   18.717   3.0551   4.3810   1.2510   1.8935   1.8125   6.6441   1.7288   13.026   4.9791   24.407   3.5416 -11.38091 6.110157 
1 1 1    7   18   12 o   12.653   3.7401   1.6167   1.4641   1.6060   2.8654   1.6205   1.7032   13.162   5.7518   12.144   4.7823 1.017749 7.480201 
1 1 1    7   19    0 o   31.652   2.6581   10.306   1.6098   6.8056   2.2471   13.997   2.3074   25.974   4.3255   37.329   3.0907 -11.35452 5.316229 
1 1 1    7   19    1 o   71.029   1.8107   50.065   2.5552   45.970   3.3838   55.498   3.8978   67.692   2.4994   74.365   2.6207 -6.672966 3.621455 
1 1 1    7   19    2 o   45.207   1.9780   20.429   1.7738   17.035   2.4213   24.359   2.6060   41.164   2.9410   49.249   2.6457 -8.085094 3.955915 
1 1 1    7   19    3 o   59.481   1.8282   35.552   2.1725   37.764   3.0929   33.398   3.0523   61.314   2.5221   57.648   2.6474 3.666904 3.656457 
1 1 1    7   19    4 o   75.039   1.8692   56.245   2.7940   50.773   3.7664   62.941   4.1666   71.011   2.6520   79.066   2.6349 -8.055801 3.738399 
1 1 1    7   19    5 o   68.685   1.7961   47.307   2.4593   43.365   3.3254   52.064   3.6536   65.549   2.5366   71.821   2.5435 -6.272583 3.592210 
1 1 1    7   19    6 o   41.853   3.0336   17.537   2.4724   15.738   3.1006   20.677   4.0970   39.103   3.9647   44.604   4.5927 -5.500889 6.067211 
1 1 1    7   19    7 o   49.323   2.6204   23.454   2.2611   21.820   2.5890   28.707   4.6416   46.281   2.7971   52.364   4.4320 -6.083336 5.240844 
1 1 1    7   19    8 o   40.936   1.9202   17.162   1.5709   17.605   2.2767   16.761   2.1702   41.427   2.7478   40.445   2.6829 0.9814110 3.840358 
1 1 1    7   19    9 o   47.746   1.8276   23.723   1.7285   19.958   2.4335   27.556   2.4555   43.775   2.7795   51.717   2.3740 -7.941994 3.655294 
1 1 1    7   19   10 o   10.871   3.2227   0.3105   1.2816  -1.4012   2.0002   1.5025   1.6692   9.2334   4.3248   12.508   4.7790 -3.274681 6.445426 
1 1 1    7   19   11 o   13.869   3.9566   2.0483   1.5053   2.6757   3.1253   1.8588   1.7177   14.914   6.2426   12.823   4.8630 2.091332 7.913203 
1 1 1    7   19   12 o   14.264   3.4615   2.6466   1.2038   2.0760   2.0134   2.9641   1.5018   13.239   5.2040   15.289   4.5657 -2.049651 6.923003 
1 1 1    7   20    0 o  117.391   2.3873  138.755   5.6049  139.512   7.9328  137.999   7.9205  117.713   3.3695  117.070   3.3828 0.6432877 4.774622 
1 1 1    7   20    1 o  159.641   3.1333  258.090   10.004  258.896   14.173  257.290   14.123  159.889   4.4323  159.393   4.4301 0.4957581 6.266638 
1 1 1    7   20    2 f   88.129   1.9980   77.777   3.5122   83.069   5.2050   73.353   4.7589   90.861   2.8643   85.397   2.7863 5.464638 3.995941 
1 1 1    7   20    3 o   76.494   2.1705   58.627   3.2076   57.393   4.0249   60.774   5.3100   75.488   2.6659   77.500   3.4258 -2.012154 4.340903 
1 1 1    7   20    4 o   13.397   3.6820   0.6639   1.5319   2.5688   2.2546  -0.9695   2.0878   16.335   5.6547   10.460   4.7173 5.875372 7.364014 
1 1 1    7   20    5 o   16.054   4.6119   1.4982   2.2682   2.0927   2.7658   0.2769   3.9639   16.138   6.1559   15.969   6.8692 0.1688032 9.223899 
1 1 1    7   20    6 o   68.920   2.4972   0.0000   0.0000  ?   ?    48.226   3.4422  ?   ?    68.920   2.4972      ?      ? 
1 1 1    7   20    7 o   44.592   1.9022   20.332   1.6964   20.650   2.4049   20.018   2.3932   44.944   2.6755   44.240   2.7048 0.7043686 3.804474 
1 1 1    7   20    8 o   32.789   2.3829   11.440   1.5276   8.9462   2.1896   13.806   2.1323   29.065   3.7667   36.514   2.9198 -7.449430 4.765876 
1 1 1    7   20    9 o   17.640   4.4196   3.6560   1.8073   3.9639   3.5617   3.5493   2.0974   18.082   6.9610   17.199   5.4474 0.8829365 8.839166 
1 1 1    7   20   10 o   26.697   3.0445   8.2298   1.4972   4.6462   1.9792   13.024   2.2892   19.021   5.0978   34.373   3.3300 -15.35279 6.089005 
1 1 1    7   20   11 o   12.387   3.4107   1.6062   1.2002   2.5159   1.9253   1.0279   1.5349   13.949   5.1805   10.826   4.4378 3.123444 6.821444 
1 1 1    7   21    0 o   71.994   1.8654   51.595   2.6730   58.005   4.0182   46.507   3.5800   75.965   2.6448   68.022   2.6315 7.942795 3.730887 
1 1 1    7   21    1 o  173.676   3.4202  305.620   11.814  288.547   15.742  327.640   17.877  168.273   4.6774  179.079   4.9914 -10.80525 6.840489 
1 1 1    7   21    2 o   40.333   2.1268   16.324   1.7090   18.424   2.5280   14.556   2.3193   42.712   2.9593   37.953   3.0554 4.759167 4.253563 
1 1 1    7   21    3 o   20.948   3.5998   4.8304   1.5273   3.2582   2.2405   6.1951   2.0875   17.716   5.6321   24.180   4.4847 -6.463957 7.199567 
1 1 1    7   21    4 o   27.162   4.8028   7.4824   2.5436   5.4059   3.1284   11.533   4.3693   22.207   6.5813   32.116   6.9967 -9.909256 9.605603 
1 1 1    7   21    5 o   33.013   2.2489   11.149   1.4829   11.538   2.1649   10.806   2.0354   33.542   3.2271   32.484   3.1330 1.058136 4.497775 
1 1 1    7   21    6 o   23.194   3.2555   6.1918   1.4851   2.8800   2.1513   9.2070   2.0527   16.529   5.5296   29.858   3.4374 -13.32948 6.510980 
1 1 1    7   21    7 o   8.2842   4.0796   0.0000   0.0000  ?   ?   -4.4126   2.3493  ?   ?    8.2842   4.0796      ?      ? 
1 1 1    7   21    8 o   20.799   3.4110   4.9291   1.3847   4.1883   1.8200   5.9474   2.1339   18.960   4.7940   22.637   4.8535 -3.677118 6.821941 
1 1 1    7   21    9 o   10.480   3.3209  -0.4067   1.4068   0.4345   2.2517  -0.9452   1.8017   11.816   5.1310   9.1430   4.2172 2.673434 6.641740 
1 1 1    7   21   10 o   15.236   3.6560   2.9467   1.3253   3.5953   2.0155   2.4527   1.7591   16.426   5.3522   14.046   4.9818 2.380220 7.311932 
1 1 1    7   21   11 o   9.2570   4.2952  -0.7473   1.9049  -0.7473   1.9049  ?   ?    9.2570   4.2952  ?   ?       ?      ? 
1 1 1    7   22    0 o   9.6027   3.2015  -2.3944   1.5921  -2.8377   2.3303  -2.0064   2.1802   9.4805   4.5111   9.7249   4.5441 -0.2443695 6.403033 
1 1 1    7   22    1 o   22.084   3.5899   5.2666   1.5641   4.1553   2.2236   6.3550   2.2006   19.686   5.4602   24.481   4.6621 -4.795305 7.179816 
1 1 1    7   22    2 o   22.698   5.2399   5.1710   2.5606   4.5426   3.0594   6.6406   4.6787   20.678   6.5823   24.719   8.1547 -4.040874 10.47974 
1 1 1    7   22    3 o   9.9264   3.4441  -5.1415   1.8781  -2.6309   3.5648  -6.1062   2.2096   12.655   5.8732   7.1981   3.5990 5.456617 6.888235 
1 1 1    7   22    4 o   37.102   2.8675   13.537   1.8634   16.010   3.7876   12.747   2.1403   38.897   4.8686   35.306   3.0311 3.591049 5.735088 
1 1 1    7   22    5 o   59.395   2.4897   36.985   2.9015   32.646   4.3786   40.382   3.8742   56.024   3.9078   62.766   3.0862 -6.742470 4.979497 
1 1 1    7   22    6 o   16.603   3.5870   2.7390   1.4416   0.8582   1.9634   4.9387   2.1234   12.316   5.0291   20.890   5.1160 -8.573692 7.173943 
1 1 1    7   22    7 o   29.546   3.0034   9.0275   1.6973   11.517   2.9716   7.8218   2.0678   32.160   4.6200   26.931   3.8391 5.228628 6.006879 
1 1 1    7   22    8 o   12.668   3.6574   1.1963   1.4638   1.9410   2.2205   0.6239   1.9468   13.906   5.4655   11.430   4.8617 2.476173 7.314862 
1 1 1    7   22    9 o   17.114   3.8102   3.7946   1.4422   3.9145   2.2469   3.7105   1.8807   17.168   5.6512   17.060   5.1124 0.1083546 7.620486 
1 1 1    7   22   10 f   13.929   4.1440   1.8571   1.6669   1.2269   1.8872   4.0939   3.5555   11.670   4.8656   16.189   6.7094 -4.518566 8.287988 
1 1 1    7   23    0 o   14.833   4.0707   1.0734   1.6204   3.0328   3.0248   0.2848   1.9189   18.060   6.5197   11.605   4.8761 6.454470 8.141475 
1 1 1    7   23    2 o   25.068   4.0296   7.3144   1.9975   4.8025   3.2429   8.8500   2.5356   20.963   6.7873   29.173   4.3457 -8.210890 8.059299 
1 1 1    7   23    3 o   85.502   4.1276   76.153   7.0583   76.153   7.0583  ?   ?    85.502   4.1276  ?   ?       ?      ? 
1 1 1    7   23    4 o   15.344   3.8664   2.3004   1.4880   2.2596   2.2795   2.3307   1.9642   15.466   5.6523   15.222   5.2772 0.2443161 7.732841 
1 1 1    7   23    5 o   30.152   2.5009   9.3408   1.4945   10.636   2.3112   8.4096   1.9593   31.889   3.6237   28.414   3.4478 3.474920 5.001859 
1 1 1    7   23    6 o   47.187   1.8463   22.799   1.7341   25.620   2.6067   20.560   2.3225   49.776   2.6184   44.599   2.6038 5.176662 3.692656 
1 1 1    7   23    7 o   16.067   4.1105   3.0108   1.6785   2.6012   2.8119   3.2377   2.0922   15.662   6.1521   16.471   5.4531 -0.8088856 8.220974 
1 1 1    7   23    8 o   10.502   3.2780  -0.1723   1.4462  -2.0502   2.1917   1.2757   1.9246   8.9388   4.2854   12.065   4.9615 -3.126412 6.556035 
1 1 1    7   23    9 o   15.193   4.5286   2.7047   2.2055   1.4912   2.6627   5.3564   3.9361   12.869   5.5839   17.517   7.1312 -4.647406 9.057240 
1 1 1    7   23   10 o   11.118   3.4014   0.7974   1.4023   0.2848   2.1175   1.1979   1.8716   10.692   4.7892   11.545   4.8314 -0.8527565 6.802900 
1 1 1    7   24    0 o   10.222   3.2269  -1.1905   1.4306   0.4511   1.9914  -2.9411   2.0564   11.951   4.9913   8.4936   4.0911 3.456883 6.453710 
1 1 1    7   24    1 o   15.345   3.7559   2.3517   1.4066   2.4030   1.9820   2.2996   1.9965   15.447   5.3063   15.243   5.3169 0.2043352 7.511734 
1 1 1    7   24    2 o   32.646   2.3317   10.923   1.5175   12.144   2.1850   9.7856   2.1093   34.438   3.1724   30.855   3.4180 3.582455 4.663345 
1 1 1    7   24    3 o   44.846   2.0516   20.523   1.8313   17.898   2.5054   23.533   2.6836   41.743   3.0010   47.948   2.7984 -6.205082 4.103296 
1 1 1    7   24    4 o   40.508   2.0452   16.923   1.6538   15.865   2.3502   17.960   2.3276   39.209   2.9970   41.807   2.7838 -2.597416 4.090386 
1 1 1    7   24    5 o   34.982   2.2183   12.878   1.5447   12.123   2.2497   13.552   2.1247   33.914   3.3167   36.051   2.9468 -2.137482 4.436688 
1 1 1    7   24    6 o   16.343   3.7824   3.0468   1.4665   4.1591   2.1240   2.0335   2.0273   18.578   5.3972   14.108   5.3007 4.470510 7.564883 
1 1 1    7   24    7 o   11.483   3.6018  -0.1448   1.6107   1.3847   2.6309  -1.0618   2.0370   13.421   5.6775   9.5450   4.4337 3.875813 7.203614 
1 1 1    7   24    8 o   13.193   3.9548   1.1968   2.0585   3.1532   2.4761  -3.1810   3.7040   15.406   5.8398   10.981   5.3346 4.425603 7.909583 
1 1 1    7   24    9 o   11.026   3.3675   0.4436   1.4451  -1.1160   2.1828   1.6606   1.9282   9.5390   4.4769   12.514   5.0317 -2.974940 6.735047 
1 1 1    7   25    0 o   41.065   1.9491   17.016   1.5933   15.480   2.1337   18.952   2.3956   38.995   2.7358   43.135   2.7769 -4.140018 3.898223 
1 1 1    7   25    1 o   24.883   3.0034   6.5951   1.4624   6.6770   2.0345   6.5075   2.1036   25.265   4.0262   24.501   4.4577 0.7642307 6.006783 
1 1 1    7   25    2 o   38.020   2.1406   14.904   1.6268   14.441   2.3103   15.359   2.2912   37.411   3.0877   38.628   2.9657 -1.216915 4.281238 
1 1 1    7   25    3 o   22.311   3.4413   5.5952   1.4923   5.7167   2.0842   5.4674   2.1376   22.612   4.7584   22.010   4.9728 0.6019077 6.882690 
1 1 1    7   25    4 o   13.816   3.7314   1.8198   1.4359   1.6442   1.9851   2.0126   2.0794   13.416   5.1902   14.217   5.3626 -0.8015594 7.462889 
1 1 1    7   25    5 o   24.978   3.1586   7.0089   1.5414   6.3362   2.1249   7.7561   2.2393   23.432   4.6998   26.524   4.2213 -3.092009 6.317280 
1 1 1    7   25    6 o   27.490   2.8094   8.3790   1.5434   7.9763   2.1369   8.8181   2.2314   26.790   3.9883   28.190   3.9579 -1.399696 5.618832 
1 1 1    7   25    7 o   33.247   4.0080   14.917   2.4173   17.350   3.1161   11.239   3.8309   38.917   4.0035   27.578   6.9447 11.33841 8.016027 
1 1 1    7   25    8 o   11.506   3.5348   0.7692   1.5532  -0.1825   2.3426   1.5159   2.0749   10.661   4.8725   12.350   5.1224 -1.688339 7.069676 
1 1 1    7   26    0 o   17.498   3.6435   3.4132   1.3594   3.2049   1.8657   3.6490   1.9847   16.980   5.0927   18.017   5.2119 -1.037447 7.286929 
1 1 1    7   26    1 o   57.835   1.7661   33.647   2.0206   30.552   2.6316   38.092   3.1540   54.695   2.4057   60.974   2.5863 -6.278599 3.532198 
1 1 1    7   26    2 o   50.097   1.8959   25.648   1.8903   22.801   2.5397   29.184   2.8305   46.998   2.7019   53.196   2.6604 -6.198414 3.791842 
1 1 1    7   26    3 o   27.808   2.9416   8.5224   1.5727   6.8123   2.1650   10.433   2.2885   24.443   4.5976   31.173   3.6707 -6.729895 5.883206 
1 1 1    7   26    4 o   10.393   3.3371  -0.5856   1.5053  -0.5583   2.0916  -0.6149   2.1681   10.332   4.6872   10.455   4.7513 -0.1232338 6.674218 
1 1 1    7   26    5 o   35.214   2.3212   13.289   1.6084   13.931   2.5294   12.853   2.0840   35.711   3.5415   34.717   3.0014 0.9936485 4.642302 
1 1 1    7   26    6 o   19.190   3.9415   4.8817   1.5949   5.1197   2.3888   4.6902   2.1423   19.467   5.7459   18.912   5.3968 0.5557251 7.882946 
1 1 1    7   26    7 o   30.944   3.1360   12.004   1.7804   8.5974   2.6109   14.964   2.4341   25.401   5.3116   36.488   3.3354 -11.08751 6.271994 
1 1 1    7   26    8 o   34.372   2.4360   13.626   1.6624   13.639   2.4952   13.615   2.2291   34.094   3.6593   34.651   3.2165 -0.5574036 4.872035 
1 1 1    7   27    0 o   16.649   3.6181   3.1854   1.3922   4.3092   1.9054   1.8983   2.0390   19.282   4.9232   14.016   5.3033 5.265803 7.236212 
1 1 1    7   27    1 f   33.549   2.3928   11.539   1.5767   9.6341   2.0158   14.539   2.5304   30.132   3.3449   36.967   3.4226 -6.834558 4.785645 
1 1 1    7   27    2 o   22.286   3.4518   5.4566   1.6105   2.5455   2.1132   9.4905   2.4876   15.193   5.4529   29.379   4.2336 -14.18625 6.903502 
1 1 1    7   27    3 o   17.343   3.9977   3.7323   1.5976   3.2817   2.2218   4.2148   2.2988   16.400   5.6194   18.287   5.6875 -1.887276 7.995302 
1 1 1    7   27    4 o   17.368   5.0371   4.2239   2.6311   3.8340   3.1161   5.1924   4.9108   16.672   6.4918   18.064   7.7037 -1.392645 10.07421 
1 1 1    7   27    5 o   27.113   3.3987   9.0184   1.7818   7.6002   2.5274   10.420   2.5122   24.280   5.3489   29.947   4.1945 -5.666754 6.797405 
1 1 1    7   27    6 o   20.721   3.8851   5.8740   1.6118   6.3404   2.5690   5.5713   2.0698   20.932   5.8897   20.511   5.0684 0.4206142 7.770276 
1 1 1    7   27    7 o   15.567   3.2416   2.4954   1.6457  -3.4860   2.5743   6.6295   2.1402   8.6354   4.2535   22.498   4.8929 -13.86281 6.483271 
1 1 1    7   28    0 o   15.676   3.7646   2.5607   1.5040   1.0196   2.0192   4.4817   2.2543   12.276   5.0701   19.076   5.5663 -6.799400 7.529246 
1 1 1    7   28    1 o   11.030   3.4529  -0.0660   1.5319   0.5880   2.1018  -0.8071   2.2373   11.695   5.0152   10.365   4.7474 1.329451 6.905813 
1 1 1    7   28    2 o   12.762   6.1799   0.0000   0.0000  ?   ?   -3.9423   4.8923  ?   ?    12.762   6.1799      ?      ? 
1 1 1    7   28    3 o   19.301   3.9934   4.9823   1.6415   4.6353   2.2935   5.3467   2.3504   18.584   5.6611   20.018   5.6339 -1.433470 7.986765 
1 1 1    7   28    4 o   12.168   3.7020   0.8477   1.7012  -0.5879   2.4452   2.1943   2.3683   10.573   4.8906   13.762   5.5588 -3.189043 7.403921 
1 1 1    7   28    5 o   13.783   4.1041   2.1616   2.0275  -0.7157   3.9639   3.1810   2.3595   12.401   5.8925   15.165   5.7144 -2.764210 8.208286 
1 1 1    7   28    6 o   31.136   4.1103   13.980   2.2615   12.319   3.9887   14.767   2.7454   26.938   7.2448   35.335   3.8848 -8.396875 8.220628 
1 1 1    7   29    2 o   30.348   3.9122   12.103   2.2601   10.369   3.4286   13.436   3.0056   27.052   6.4242   33.644   4.4667 -6.592567 7.824458 
1 1 1    7   29    3 o   17.890   4.0243   4.2889   1.6964   2.4744   2.2062   6.9129   2.6531   13.905   5.4525   21.875   5.9202 -7.970012 8.048540 
1 1 1    7   29    4 o   24.714   3.9048   8.2310   1.8877   7.1859   2.6558   9.2980   2.6836   22.666   5.8273   26.762   5.1993 -4.096657 7.809613 
1 1 1    7   29    5 o   11.304   3.5845   0.6088   1.7421  -0.7443   2.6118   1.6932   2.3382   10.252   4.8342   12.356   5.2939 -2.103548 7.169032 
1 1 1    7   30    0 o   18.975   4.2006   5.1598   1.7476   4.9916   2.2296   5.4277   2.8143   19.033   5.5300   18.916   6.3245 0.1167450 8.401163 
1 1 1    7   30    1 o   40.655   2.3122   17.982   1.8514   15.405   2.3806   21.926   2.9451   37.165   3.2028   44.146   3.3357 -6.981316 4.624342 
1 1 1    7   30    2 o   13.866   5.6215   0.0000   0.0000  ?   ?    2.3401   2.4345  ?   ?    13.866   5.6215      ?      ? 
1 1 1    7   30    3 o   11.267   3.5647   0.4134   1.6502   0.3513   2.2434   0.4867   2.4359   11.047   4.9394   11.487   5.1412 -0.4395905 7.129479 
1 1 1    7   31    0 o   12.549   3.7756   1.3954   1.6407   1.4344   2.1191   1.3372   2.5923   12.359   5.1545   12.740   5.5183 -0.3808765 7.551250 
1 1 1    7   31    1 o   12.390   3.6511   1.2178   1.6655   2.9107   2.1942  -1.0831   2.5581   14.607   5.5089   10.173   4.7932 4.433629 7.302288 
1 1 1    8    0    1 o   27.868   2.4900   7.9556   1.3669   7.9556   1.3669  ?   ?    27.868   2.4900  ?   ?  0.000000 0.000000 
1 1 1    8    0    3 o   96.753   2.7927   93.936   5.3941   93.936   5.3941  ?   ?    96.753   2.7927  ?   ?  0.000000 0.000000 
1 1 1    8    0    4 o  102.775   2.9250  106.005   6.0015  106.005   6.0015  ?   ?   102.775   2.9250  ?   ?  0.000000 0.000000 
1 1 1    8    0    5 o  156.319   4.2808  245.656   13.361  245.656   13.361  ?   ?   156.319   4.2808  ?   ?  0.000000 0.000000 
1 1 1    8    0    8 o   21.585   4.7190   5.2984   1.7822   5.2984   1.7822  ?   ?    21.585   4.7190  ?   ?  0.000000 0.000000 
1 1 1    8    0   10 o   43.038   2.3395   18.769   2.0012   18.769   2.0012  ?   ?    43.038   2.3395  ?   ?  0.000000 0.000000 
1 1 1    8    0   11 o   12.489   5.5166   2.3092   1.4382   2.3092   1.4382  ?   ?    12.489   5.5166  ?   ?  0.000000 0.000000 
1 1 1    8    0   12 o   7.6286   4.7331   0.5515   1.4038   0.5515   1.4038  ?   ?    7.6286   4.7331  ?   ?  0.000000 0.000000 
1 1 1    8    0   13 o   10.367   5.3601   1.7484   1.4148   1.7484   1.4148  ?   ?    10.367   5.3601  ?   ?  0.000000 0.000000 
1 1 1    8    0   14 o   6.3363   4.2418  -0.1501   1.4391  -0.1501   1.4391  ?   ?    6.3363   4.2418  ?   ?  0.000000 0.000000 
1 1 1    8    1    0 o   31.563   1.5916   9.9712   1.0045   10.276   1.4307   9.6747   1.4106   32.039   2.2327   31.087   2.2687 0.9523926 3.183128 
1 1 1    8    1    3 o   90.390   1.8459   81.749   3.3345   79.455   4.6076   84.271   4.8317   89.062   2.5868   91.719   2.6340 -2.656677 3.691757 
1 1 1    8    1    4 o   93.510   1.9161   87.599   3.5830   88.545   5.1191   86.691   5.0167   94.004   2.7228   93.016   2.6967 0.9878616 3.832231 
1 1 1    8    1    5 o   40.910   2.4026   16.769   1.9658   16.769   1.9658  ?   ?    40.910   2.4026  ?   ?       ?      ? 
1 1 1    8    1    6 o   47.183   1.6456   22.331   1.5500   23.955   2.1969   20.722   2.1873   48.895   2.2465   45.470   2.4052 3.425224 3.291147 
1 1 1    8    1    8 o   62.120   1.6053   38.446   1.9875   35.293   2.6817   42.290   2.9605   59.314   2.2606   64.926   2.2799 -5.612274 3.210668 
1 1 1    8    1    9 o   36.277   1.8288   13.210   1.3246   14.294   1.9306   12.246   1.8209   37.682   2.5617   34.873   2.6107 2.808578 3.657584 
1 1 1    8    1   10 o   26.033   2.2567   6.8697   1.1617   8.3642   1.6992   5.5582   1.5918   28.713   2.9589   23.352   3.4082 5.361252 4.513397 
1 1 1    8    1   11 o   17.986   2.8753   3.4675   1.0151   4.2430   1.4815   2.7813   1.3936   19.934   3.8535   16.037   4.2685 3.897139 5.750613 
1 1 1    8    1   12 o   12.997   3.1760   1.7063   1.0114   2.0673   1.4398   1.3548   1.4210   13.884   4.5237   12.110   4.4591 1.773646 6.351943 
1 1 1    8    1   13 o   18.524   2.7826   3.9222   1.0231   2.7411   1.4566   5.0725   1.4374   15.311   4.4764   21.736   3.3066 -6.424418 5.565272 
1 1 1    8    1   14 o   11.673   3.3718   1.2845   1.2046   1.3149   1.4777   1.2241   2.0801   11.368   4.4614   11.979   5.0569 -0.6106663 6.743610 
1 1 1    8    2    0 o  160.298   3.5488  258.024   9.8423  258.909   19.714  257.730   11.359  160.268   6.1505  160.328   3.5425 -0.5934143E-01 7.097691 
1 1 1    8    2    1 o   66.016   1.6352   43.956   1.9109   42.919   3.6731   44.340   2.2376   65.461   2.8055   66.570   1.6806 -1.108559 3.270383 
1 1 1    8    2    3 o   72.983   1.5921   53.309   2.3233   52.240   3.2388   54.441   3.3345   72.230   2.2420   73.735   2.2611 -1.504814 3.184214 
1 1 1    8    2    4 o  146.126   2.8240  214.058   8.2414  207.306   11.296  221.743   12.051  143.676   3.9309  148.575   4.0556 -4.898605 5.647983 
1 1 1    8    2    5 o   51.975   1.5352   27.073   1.5939   25.443   2.2478   28.722   2.2605   50.398   2.2300   53.552   2.1105 -3.154221 3.070402 
1 1 1    8    2    6 o   39.859   1.8354   15.948   1.4321   20.562   2.0930   11.885   1.9638   45.298   2.3102   34.421   2.8527 10.87718 3.670819 
1 1 1    8    2    7 o  114.163   4.4967   0.0000   0.0000  ?   ?   131.543   10.267  ?   ?   114.163   4.4967      ?      ? 
1 1 1    8    2   10 o   33.082   1.8607   11.115   1.2242   10.602   1.8039   11.552   1.6668   32.348   2.7883   33.815   2.4645 -1.467102 3.721377 
1 1 1    8    2   11 f   26.158   2.0225   6.9627   1.0556   7.2602   1.5581   6.7101   1.4353   26.662   2.9218   25.655   2.7973 1.007692 4.044991 
1 1 1    8    2   12 o   30.096   1.8884   9.3092   1.1351   9.7904   1.6588   8.8855   1.5566   30.818   2.6913   29.373   2.6497 1.445276 3.776770 
1 1 1    8    2   13 f   37.398   1.6337   14.503   1.2178   14.159   1.7832   14.803   1.6671   36.923   2.4148   37.873   2.2009 -0.9496498 3.267303 
1 1 1    8    2   14 o   31.992   2.5340   10.940   1.6213   10.940   1.6213  ?   ?    31.992   2.5340  ?   ?       ?      ? 
1 1 1    8    3    0 o   48.336   1.5163   23.373   1.2953   23.412   2.5123   23.358   1.5118   48.353   2.5979   48.319   1.5644 0.3461075E-01 3.032567 
1 1 1    8    3    1 o  107.847   2.4396  115.410   4.5128  118.918   9.2213  114.305   5.1749  108.846   4.2359  106.848   2.4216 1.997757 4.879286 
1 1 1    8    3    2 o   55.741   1.6404   31.825   1.7630   28.116   2.8063   34.243   2.2660   52.987   2.6481   58.495   1.9369 -5.508175 3.280872 
1 1 1    8    3    3 o  170.526   3.7659  295.612   11.291  287.346   21.884  298.610   13.180  168.580   6.4906  172.472   3.8210 -3.891632 7.531750 
1 1 1    8    3    4 o  121.861   2.3893  148.807   5.8178  152.773   8.4476  145.229   8.0240  123.399   3.4229  120.323   3.3344 3.075386 4.778504 
1 1 1    8    3    6 o  138.665   3.8324  193.367   10.628  193.367   10.628  ?   ?   138.665   3.8324  ?   ?       ?      ? 
1 1 1    8    3    8 f   73.020   2.3888   0.0000   0.0000  ?   ?    53.514   3.4886  ?   ?    73.020   2.3888      ?      ? 
1 1 1    8    3    9 o   44.195   1.6819   19.662   1.4859   19.382   2.1255   19.929   2.0781   43.882   2.4218   44.507   2.3346 -0.6248932 3.363879 
1 1 1    8    3   10 o   19.747   2.8681   4.0953   1.0797   4.4743   1.6994   3.8387   1.3981   20.459   4.2904   19.034   3.8073 1.425005 5.736128 
1 1 1    8    3   11 o   13.539   3.0352   1.8792   1.0086   0.5567   1.5731   2.8026   1.3144   10.990   4.4968   16.089   4.0778 -5.098541 6.070406 
1 1 1    8    3   12 o   30.776   1.8727   9.8278   1.1432   8.4879   1.6259   11.138   1.6078   28.618   2.8407   32.934   2.4409 -4.316029 3.745353 
1 1 1    8    3   13 o   22.850   2.3083   5.5650   1.0526   5.8151   1.5513   5.3516   1.4330   23.295   3.3296   22.405   3.1978 0.8896160 4.616513 
1 1 1    8    3   14 f   10.036   3.0804   0.4663   1.1274   0.7272   1.3926  -0.0297   1.9204   10.051   4.1845   10.021   4.5216 0.3026104E-01 6.160717 
1 1 1    8    4    0 o  230.058   5.1085  530.331   20.098  543.068   41.125  526.335   23.036  231.261   8.8914  228.855   5.0329 2.406036 10.21699 
1 1 1    8    4    1 f  143.585   3.2056  204.828   7.8677  211.472   16.159  202.764   9.0075  144.931   5.5747  142.240   3.1663 2.690948 6.411172 
1 1 1    8    4    2 o   44.821   1.6321   20.832   1.3928   17.459   2.2425   22.951   1.7772   41.753   2.6855   47.890   1.8555 -6.137154 3.264134 
1 1 1    8    4    3 o   85.056   2.0164   72.616   3.0003   72.254   5.9010   72.742   3.4842   84.869   3.4766   85.243   2.0437 -0.3739853 4.032763 
1 1 1    8    4    4 o  132.061   3.0883  178.435   7.9870  156.794   12.142  194.939   10.604  124.792   4.8651  139.330   3.8053 -14.53801 6.176504 
1 1 1    8    4    6 o  149.284   4.1217  224.301   12.306  224.301   12.306  ?   ?   149.284   4.1217  ?   ?       ?      ? 
1 1 1    8    4    7 o   96.661   2.8210   0.0000   0.0000  ?   ?    93.781   5.4537  ?   ?    96.661   2.8210      ?      ? 
1 1 1    8    4    8 o   93.932   1.9712   88.670   3.7027   86.702   5.2047   90.687   5.2686   92.874   2.8020   94.989   2.7733 -2.114983 3.942374 
1 1 1    8    4   10 o   32.852   1.8377   10.770   1.1962   12.122   1.8525   9.8036   1.5665   34.580   2.6786   31.123   2.5167 3.457256 3.675378 
1 1 1    8    4   11 o   31.134   1.8357   9.9164   1.1372   9.3777   1.6649   10.388   1.5572   30.303   2.7470   31.964   2.4358 -1.661232 3.671398 
1 1 1    8    4   12 o   17.155   3.0076   3.4195   1.0708   2.0759   1.5833   4.5519   1.4536   13.908   4.7437   20.401   3.6986 -6.493807 6.015180 
1 1 1    8    4   13 o   18.558   2.7884   3.8928   0.9984   4.0201   1.4952   3.7904   1.3411   18.753   4.0994   18.363   3.7810 0.3896885 5.576886 
1 1 1    8    4   14 o   10.572   4.2531   1.0226   1.3786   1.0226   1.3786  ?   ?    10.572   4.2531  ?   ?       ?      ? 
1 1 1    8    5    0 o  228.570   5.0486  528.765   20.034  525.739   39.794  529.792   23.187  227.554   8.7439  229.587   5.0498 -2.032532 10.09729 
1 1 1    8    5    1 o  112.144   2.5127  127.488   4.9657  123.157   9.5834  129.077   5.8059  110.755   4.3264  113.533   2.5569 -2.777679 5.025484 
1 1 1    8    5    2 o   75.848   1.8337   59.514   2.5262   52.976   4.5395   62.448   3.0405   72.705   3.1219   78.991   1.9246 -6.285965 3.667438 
1 1 1    8    5    3 o  131.241   2.9570  171.496   6.6376  175.979   13.600  170.094   7.6049  132.206   5.1435  130.277   2.9188 1.928787 5.913920 
1 1 1    8    5    4 o  122.946   2.9330  152.622   6.8420  149.738   11.638  154.145   8.4580  121.952   4.7716  123.939   3.4121 -1.986824 5.866042 
1 1 1    8    5    5 o   65.391   1.8502   41.284   2.0077   45.735   4.3755   40.097   2.2596   67.497   3.2413   63.285   1.7852 4.211952 3.700375 
1 1 1    8    5    6 o  116.708   4.6081  137.330   10.756  137.330   10.756  ?   ?   116.708   4.6081  ?   ?       ?      ? 
1 1 1    8    5    7 o  129.469   5.0466  169.666   13.068  169.666   13.068  ?   ?   129.469   5.0466  ?   ?       ?      ? 
1 1 1    8    5    8 o   81.711   2.5321   0.0000   0.0000  ?   ?    67.064   4.1379  ?   ?    81.711   2.5321      ?      ? 
1 1 1    8    5    9 o   54.993   1.6218   30.377   1.7596   30.882   2.7315   30.020   2.3006   55.354   2.4674   54.633   2.1055 0.7201958 3.243603 
1 1 1    8    5   10 o   74.512   2.3368   0.0000   0.0000  ?   ?    56.162   3.4824  ?   ?    74.512   2.3368      ?      ? 
1 1 1    8    5   12 o   20.681   2.6768   4.7773   1.0602   3.9004   1.5853   5.4869   1.4260   18.518   4.3496   22.843   3.1212 -4.324930 5.353618 
1 1 1    8    5   13 o   10.554   3.0612   0.7378   1.0317   0.6179   1.5413   0.8351   1.3888   10.520   4.3923   10.589   4.2651 -0.6882381E-01 6.122371 
1 1 1    8    5   14 o   9.3479   4.0345   0.3571   1.3761   0.3571   1.3761  ?   ?    9.3479   4.0345  ?   ?       ?      ? 
1 1 1    8    6    0 o   96.960   1.9578   94.168   3.7966   94.349   5.3800   93.988   5.3584   97.053   2.7717   96.867   2.7659 0.1853561 3.915636 
1 1 1    8    6    1 o  187.814   3.5933  354.562   13.497  355.308   19.130  353.823   19.046  188.009   5.0876  187.618   5.0758 0.3910370 7.186599 
1 1 1    8    6    2 o   72.253   1.6132   52.234   2.3296   53.351   3.3685   51.210   3.2252   72.992   2.3075   71.515   2.2549 1.477272 3.226323 
1 1 1    8    6    3 o  108.473   2.1595  117.606   4.6753  112.766   6.3683  123.265   6.8857  106.064   3.0021  110.882   3.1049 -4.818459 4.318948 
1 1 1    8    6    4 o   67.297   3.0854   45.426   4.1527   45.426   4.1527  ?   ?    67.297   3.0854  ?   ?       ?      ? 
1 1 1    8    6    5 o   45.835   3.3746   0.0000   0.0000  ?   ?    21.101   3.0935  ?   ?    45.835   3.3746      ?      ? 
1 1 1    8    6    6 o  126.395   3.5367   0.0000   0.0000  ?   ?   160.576   8.9404  ?   ?   126.395   3.5367      ?      ? 
1 1 1    8    6    7 o  151.960   5.9736  235.206   18.155  235.206   18.155  ?   ?   151.960   5.9736  ?   ?       ?      ? 
1 1 1    8    6    8 o   42.181   1.8773   17.905   1.5699   17.748   2.3774   18.025   2.0904   42.003   2.8300   42.360   2.4675 -0.3566551 3.754627 
1 1 1    8    6   10 o   52.139   1.6330   27.645   1.6923   26.267   2.4984   28.812   2.3005   50.892   2.4546   53.386   2.1545 -2.494114 3.266061 
1 1 1    8    6   11 o   35.223   1.8317   12.766   1.2636   12.215   1.9741   13.147   1.6446   34.492   2.8616   35.954   2.2871 -1.461464 3.663306 
1 1 1    8    6   12 f   10.491   3.0694   0.5318   1.0471   0.8764   1.5832   0.2638   1.3960   11.273   4.5485   9.7080   4.1227 1.565427 6.138813 
1 1 1    8    6   13 o   27.634   1.9286   7.5485   1.0265   10.947   1.7433   5.7448   1.2700   32.055   2.7192   23.212   2.7356 8.842476 3.857133 
1 1 1    8    6   14 o   6.7682   2.3284  -2.2545   0.9763  -0.8278   1.4964  -3.3121   1.2884   8.0852   3.7727   5.4512   2.7298 2.634055 4.656779 
1 1 1    8    7    0 o   89.408   1.8344   80.045   3.2801   79.311   4.6123   80.795   4.6656   88.994   2.5913   89.823   2.5971 -0.8282242 3.668794 
1 1 1    8    7    1 o  176.073   3.3872  309.686   11.874  330.664   17.847  293.026   15.905  181.366   4.9202  170.779   4.6565 10.58705 6.774354 
1 1 1    8    7    2 o   51.900   1.5157   26.966   1.5728   27.070   2.2547   26.867   2.1951   51.997   2.1681   51.803   2.1187 0.1941681 3.031396 
1 1 1    8    7    3 o   54.632   2.3141   29.892   2.5285   29.892   2.5285  ?   ?    54.632   2.3141  ?   ?       ?      ? 
1 1 1    8    7    4 f   47.876   1.6397   22.968   1.5690   21.945   2.2118   24.004   2.2262   46.801   2.3630   48.951   2.2739 -2.149963 3.279403 
1 1 1    8    7    5 o   31.631   4.5872   0.0000   0.0000  ?   ?    10.088   2.9019  ?   ?    31.631   4.5872      ?      ? 
1 1 1    8    7    6 o   57.591   3.3098   0.0000   0.0000  ?   ?    33.327   3.8123  ?   ?    57.591   3.3098      ?      ? 
1 1 1    8    7    7 o  166.002   3.9762  281.030   12.466  279.425   21.447  281.849   15.320  165.142   6.4936  166.862   4.5905 -1.719345 7.952321 
1 1 1    8    7    8 o   75.935   2.1580   58.476   3.0875   56.999   5.3162   59.228   3.7927   75.106   3.5391   76.765   2.4704 -1.658684 4.316025 
1 1 1    8    7    9 o   14.752   3.4482   1.7596   1.1822   3.4848   2.0276   0.8710   1.4552   18.092   5.2790   11.411   4.4377 6.681128 6.896428 
1 1 1    8    7   12 o   16.042   3.1960   3.0400   1.1063   2.0491   1.7289   3.7270   1.4396   13.885   4.9374   18.199   4.0596 -4.313767 6.392046 
1 1 1    8    7   13 o   10.795   4.4725   0.8452   1.5791   0.8452   1.5791  ?   ?    10.795   4.4725  ?   ?       ?      ? 
1 1 1    8    7   14 o   18.481   2.9068   4.1146   1.0508   4.9127   1.5310   3.4038   1.4448   20.381   3.8951   16.580   4.3158 3.801493 5.813595 
1 1 1    8    8    0 o  383.056   7.3924  1498.48   56.591  1535.50   81.982  1464.78   78.213  387.471   10.579  378.641   10.328 8.830414 14.78474 
1 1 1    8    8    1 o  237.833   4.5628  570.170   21.655  594.544   31.938  549.431   29.461  242.471   6.5859  233.195   6.3169 9.276688 9.125578 
1 1 1    8    8    2 o   94.137   2.7759   88.797   5.2262   88.797   5.2262  ?   ?    94.137   2.7759  ?   ?       ?      ? 
1 1 1    8    8    3 o  150.759   2.9242  227.285   8.7818  241.044   13.146  216.196   11.801  154.838   4.2451  146.680   4.0228 8.157562 5.848372 
1 1 1    8    8    4 o   60.683   2.3175   36.397   2.7842   33.172   3.6359   40.970   4.3291   57.491   3.1622   63.875   3.3887 -6.383816 4.634961 
1 1 1    8    8    5 o   50.229   2.2236   27.315   1.9713   20.853   3.5400   30.220   2.3733   45.534   3.8872   54.924   2.1606 -9.389675 4.447275 
1 1 1    8    8    6 o   70.553   3.3552   50.037   4.7344   50.037   4.7344  ?   ?    70.553   3.3552  ?   ?       ?      ? 
1 1 1    8    8    7 o   65.300   1.7836   42.354   2.3159   36.994   3.1077   49.049   3.4731   60.699   2.5600   69.901   2.4843 -9.202316 3.567210 
1 1 1    8    8    8 o   75.021   1.7766   56.469   2.6581   58.642   3.9363   54.648   3.6039   76.332   2.5784   73.710   2.4447 2.621346 3.553129 
1 1 1    8    8    9 o   49.558   2.2855   24.331   2.2363   29.552   3.5091   20.760   2.9019   53.916   3.2542   45.200   3.2101 8.715775 4.571056 
1 1 1    8    8   11 o   27.355   2.3303   8.0841   1.2118   6.5122   1.9163   9.1315   1.5642   24.859   3.8543   29.850   2.6202 -4.990301 4.660543 
1 1 1    8    8   12 o   15.160   3.2509   2.4885   1.0274   3.2087   1.7734   2.1247   1.2605   16.553   4.9652   13.766   4.1975 2.786204 6.501745 
1 1 1    8    8   13 o   9.7040   3.0691  -0.1085   1.2141  -2.6565   2.5139   0.6666   1.3866   9.2807   4.4828   10.127   4.1932 -0.8466558 6.138288 
1 1 1    8    8   14 o   9.4931   2.8708   0.4108   0.9674   0.4698   1.4146   0.3591   1.3260   9.6913   4.1338   9.2950   3.9847 0.3963346 5.741628 
1 1 1    8    9    0 o  166.229   3.1946  277.683   10.619  280.649   15.171  274.834   14.869  167.095   4.5396  165.363   4.4960 1.731979 6.389238 
1 1 1    8    9    1 o   54.966   1.5265   30.213   1.6771   29.068   2.3253   31.454   2.4211   53.882   2.1578   56.050   2.1597 -2.167618 3.052925 
1 1 1    8    9    2 o  165.455   3.1916  275.267   10.559  278.039   15.104  272.616   14.768  166.263   4.5422  164.646   4.4848 1.617371 6.383157 
1 1 1    8    9    3 o  177.167   4.8203   0.0000   0.0000  ?   ?   316.298   17.080  ?   ?   177.167   4.8203      ?      ? 
1 1 1    8    9    4 f   96.899   1.9977   93.478   3.8526   87.374   5.1476  101.252   5.8090   93.337   2.7575  100.462   2.8912 -7.124603 3.995353 
1 1 1    8    9    5 o   39.423   2.8538   16.186   2.1487   13.526   3.4286   17.907   2.7574   36.618   4.6816   42.228   3.2650 -5.609680 5.707648 
1 1 1    8    9    6 o  149.416   2.9312  225.090   8.7591  224.945   12.437  225.232   12.338  149.363   4.1634  149.469   4.1272 -0.1060028 5.862414 
1 1 1    8    9    7 f   54.074   1.7455   29.362   1.8867   28.151   2.6580   30.592   2.6786   52.946   2.5101   55.201   2.4262 -2.254601 3.490980 
1 1 1    8    9    8 o   68.590   1.7349   47.175   2.3680   49.291   3.5612   45.498   3.1703   69.945   2.5457   67.235   2.3576 2.709747 3.469770 
1 1 1    8    9    9 o   29.057   2.3909   8.5604   1.3826   9.1124   2.0827   8.1256   1.8486   29.871   3.4862   28.242   3.2729 1.628941 4.781754 
1 1 1    8    9   10 o   73.144   2.0705   54.646   2.9040   54.697   3.6288   54.554   4.8427   73.409   2.4717   72.880   3.3224 0.5287857 4.140959 
1 1 1    8    9   11 o   53.347   2.1006   0.0000   0.0000  ?   ?    28.955   2.2412  ?   ?    53.347   2.1006      ?      ? 
1 1 1    8    9   12 o   14.811   4.9679   2.5575   1.7365   2.5575   1.7365  ?   ?    14.811   4.9679  ?   ?       ?      ? 
1 1 1    8    9   13 o   12.502   4.4629   0.0000   0.0000  ?   ?    1.7870   1.4138  ?   ?    12.502   4.4629      ?      ? 
1 1 1    8    9   14 o   12.648   3.1385   1.9652   0.9849   1.7899   1.4716   2.1075   1.3255   12.266   4.5344   13.030   4.3405 -0.7632246 6.276996 
1 1 1    8   10    0 o   55.876   1.4903   31.271   1.6644   30.839   2.3867   31.679   2.3224   55.500   2.1502   56.253   2.0642 -0.7531586 2.980651 
1 1 1    8   10    1 o  121.500   2.3922  147.959   5.8087  151.117   8.4092  145.078   8.0332  122.734   3.4258  120.266   3.3397 2.467758 4.784341 
1 1 1    8   10    2 o   54.690   1.6355   29.984   1.7874   29.019   2.5516   30.914   2.5046   53.823   2.3703   55.557   2.2541 -1.733871 3.270991 
1 1 1    8   10    3 o  102.407   2.9688  105.396   6.0764  109.882   8.7850  101.280   8.4137  104.493   4.2037  100.321   4.1934 4.172058 5.937620 
1 1 1    8   10    4 o  106.954   3.0762  115.245   6.5794  113.967   9.3389  116.504   9.2708  106.358   4.3903  107.550   4.3100 -1.191956 6.152312 
1 1 1    8   10    5 o  119.329   2.3967  142.457   5.7022  135.175   7.7026  151.286   8.4818  115.983   3.3206  122.675   3.4570 -6.692017 4.793446 
1 1 1    8   10    6 o   24.176   3.3442   6.4873   1.5741   2.9378   2.2862   9.6865   2.1704   17.334   5.7004   31.017   3.4988 -13.68281 6.688477 
1 1 1    8   10    7 o   33.456   2.3316   11.332   1.5533   10.554   2.2504   12.041   2.1466   32.338   3.4795   34.574   3.1044 -2.236126 4.663106 
1 1 1    8   10    8 o   36.516   2.1004   13.656   1.4960   10.109   2.0932   17.359   2.1387   31.557   3.3165   41.475   2.5783 -9.917967 4.200838 
1 1 1    8   10   10 o   40.397   1.8178   16.623   1.4665   16.906   2.1400   16.372   2.0137   40.703   2.6288   40.091   2.5114 0.6121864 3.635621 
1 1 1    8   10   11 o   15.553   5.1345   2.7127   1.8548   2.7127   1.8548  ?   ?    15.553   5.1345  ?   ?       ?      ? 
1 1 1    8   10   12 f   25.598   2.2892   6.6494   1.1418   8.7674   1.8879   5.4277   1.4338   28.622   3.2980   22.574   3.1758 6.047689 4.578455 
1 1 1    8   10   13 o   23.453   2.7081   6.4905   1.2007   5.9109   1.8679   6.8987   1.5673   21.922   4.4155   24.985   3.1366 -3.063438 5.416158 
1 1 1    8   11    0 o   57.581   1.5330   33.192   1.7652   33.753   2.5158   32.647   2.4774   58.060   2.1665   57.101   2.1693 0.9589844 3.065906 
1 1 1    8   11    1 o  187.526   3.6026  354.182   13.506  360.478   19.433  348.300   18.784  189.125   5.1377  185.927   5.0515 3.198105 7.205104 
1 1 1    8   11    2 o  153.530   4.2358  234.447   12.823  215.309   16.552  263.179   20.281  145.927   5.6713  161.132   6.2932 -15.20454 8.471613 
1 1 1    8   11    3 o   27.775   3.9022   8.9459   2.0531   4.4157   3.2522   11.948   2.6473   21.084   6.7941   34.467   3.8403 -13.38283 7.804339 
1 1 1    8   11    4 o   81.111   1.8977   65.936   3.0775   67.825   4.4135   64.149   4.2936   82.241   2.6833   79.981   2.6841 2.259460 3.795331 
1 1 1    8   11    5 o   56.370   1.7931   31.932   2.0158   29.216   2.8532   34.639   2.8484   53.965   2.6436   58.775   2.4232 -4.810230 3.586128 
1 1 1    8   11    6 o   38.735   2.9684   0.0000   0.0000  ?   ?    15.087   2.2997  ?   ?    38.735   2.9684      ?      ? 
1 1 1    8   11    7 o   18.003   3.8214   3.3772   1.4871   3.1022   2.1777   3.6176   2.0357   17.473   5.5525   18.533   5.2520 -1.060177 7.642852 
1 1 1    8   11    8 o   35.885   2.1268   13.142   1.5073   10.720   2.1208   15.613   2.1425   32.479   3.2649   39.291   2.7264 -6.812744 4.253610 
1 1 1    8   11    9 o   51.699   2.4121   0.0000   0.0000  ?   ?    27.110   2.4941  ?   ?    51.699   2.4121      ?      ? 
1 1 1    8   11   10 o   72.880   2.4402   0.0000   0.0000  ?   ?    54.171   3.5569  ?   ?    72.880   2.4402      ?      ? 
1 1 1    8   11   11 f   35.519   2.2030   12.335   1.4232   15.676   2.7577   11.122   1.6616   38.259   3.6040   32.779   2.5345 5.480465 4.405982 
1 1 1    8   11   12 o   13.049   3.3811   1.8830   1.1888   2.4173   1.5223   1.0478   1.9034   14.259   4.6515   11.840   4.9082 2.419260 6.762112 
1 1 1    8   11   13 o   13.141   3.3556   2.0952   1.1121   2.4426   1.7801   1.8728   1.4243   13.797   4.9995   12.484   4.4771 1.312902 6.711125 
1 1 1    8   12    0 o   32.260   2.1115   10.447   1.3608   10.016   1.9423   10.863   1.9072   31.604   3.0729   32.917   2.8969 -1.313326 4.223096 
1 1 1    8   12    1 f   35.911   3.4269   0.0000   0.0000  ?   ?    12.947   2.4613  ?   ?    35.911   3.4269      ?      ? 
1 1 1    8   12    2 o   39.993   2.9498   16.690   2.2638   13.476   3.5245   18.947   2.9536   36.551   4.8214   43.434   3.4001 -6.883171 5.899679 
1 1 1    8   12    3 o  115.560   2.3449  133.953   5.4151  137.760   7.8511  130.499   7.4788  117.119   3.3518  114.001   3.2801 3.118279 4.689730 
1 1 1    8   12    4 o  127.850   3.1228  162.782   7.4398  159.240   8.9688  170.595   13.321  125.839   3.5636  129.861   5.1291 -4.022102 6.245580 
1 1 1    8   12    5 o   85.043   1.9205   72.331   3.2599   68.130   4.4443   77.224   4.7964   82.383   2.6973   87.704   2.7344 -5.321327 3.840903 
1 1 1    8   12    6 o   86.564   1.9412   75.328   3.3608   75.397   4.7511   75.259   4.7547   86.604   2.7430   86.524   2.7476 0.7999420E-01 3.882436 
1 1 1    8   12    7 o   42.281   1.9087   18.057   1.6111   16.917   2.2885   19.179   2.2685   40.942   2.7948   43.620   2.6003 -2.678085 3.817357 
1 1 1    8   12    8 o   14.906   3.6741   2.1197   1.3564   1.5959   2.0375   2.5367   1.8178   14.079   5.3089   15.733   5.0804 -1.653752 7.348183 
1 1 1    8   12    9 o   28.218   2.5430   8.3880   1.3963   6.3968   2.0153   10.226   1.9363   24.809   4.0617   31.627   3.0612 -6.818205 5.086041 
1 1 1    8   12   10 o   48.825   2.4025   24.012   2.2970   20.977   2.9087   29.041   3.7442   44.955   3.2352   52.696   3.5527 -7.741512 4.804976 
1 1 1    8   12   11 o   25.628   2.7641   7.4861   1.3115   5.6283   1.9917   8.9083   1.7426   22.120   4.6494   29.136   2.9905 -7.016754 5.528123 
1 1 1    8   12   12 o   24.147   2.7595   6.7617   1.2769   5.8581   1.8798   7.5358   1.7398   22.113   4.4067   26.181   3.3228 -4.068167 5.519042 
1 1 1    8   12   13 o   14.369   2.9201   1.4717   1.1807  -1.2804   1.5324   5.4926   1.8523   7.7476   3.6731   20.991   4.5406 -13.24352 5.840263 
1 1 1    8   13    1 o  182.062   3.5283  334.154   12.836  343.101   18.634  326.075   17.707  184.357   5.0538  179.767   4.9250 4.589890 7.056670 
1 1 1    8   13    2 o  171.529   4.1599  288.734   12.865  320.271   24.709  277.006   15.068  177.289   6.9685  165.768   4.5450 11.52112 8.319703 
1 1 1    8   13    3 o   66.983   1.7503   44.967   2.3423   45.241   3.3967   44.718   3.2344   67.174   2.5283   66.792   2.4212 0.3823776 3.500687 
1 1 1    8   13    4 o   58.888   2.0489   34.864   2.3635   35.065   3.0542   34.564   3.7319   59.123   2.5829   58.653   3.1813 0.4706192 4.097817 
1 1 1    8   13    5 o  125.384   2.5194  158.449   6.3179  158.730   8.9516  158.170   8.9182  125.494   3.5665  125.275   3.5595 0.2193298 5.038837 
1 1 1    8   13    6 o   45.644   1.9434   20.818   1.7629   17.776   2.3940   24.422   2.6055   42.016   2.8489   49.273   2.6440 -7.256531 3.886780 
1 1 1    8   13    7 o   49.357   1.8376   24.362   1.7947   19.819   2.4226   29.887   2.6719   44.280   2.7356   54.433   2.4543 -10.15253 3.675168 
1 1 1    8   13    8 f   27.104   2.6770   7.6123   1.4432   6.8659   2.0700   8.3183   2.0132   25.753   4.0190   28.456   3.5375 -2.702633 5.354032 
1 1 1    8   13    9 o   66.957   2.4596   46.437   3.2880   48.551   4.5952   44.219   4.7066   68.602   3.3492   65.312   3.6031 3.289581 4.919296 
1 1 1    8   13   10 o   34.175   1.9827   12.059   1.3521   12.275   1.9878   11.872   1.8444   34.427   2.8870   33.923   2.7185 0.5042305 3.965487 
1 1 1    8   13   11 o   25.234   2.5309   6.8903   1.2734   7.3978   1.8935   6.4711   1.7206   26.046   3.6348   24.421   3.5228 1.624336 5.061831 
1 1 1    8   13   12 o   15.601   3.5444   3.0894   1.2681   2.6240   1.8213   3.5271   1.7666   14.533   5.0775   16.669   4.9466 -2.136128 7.088728 
1 1 1    8   13   13 o   12.354   3.6359   1.4673   1.5232  -0.1818   2.8246   2.1435   1.8087   11.439   5.2779   13.269   5.0024 -1.830018 7.271847 
1 1 1    8   14    0 o   71.450   1.7253   50.229   2.4398   57.930   3.7992   44.824   3.1828   76.022   2.4988   66.879   2.3795 9.142647 3.450506 
1 1 1    8   14    1 o  108.825   2.2172  117.880   4.7976  127.974   7.2796  110.130   6.3789  112.897   3.2240  104.753   3.0447 8.143578 4.434467 
1 1 1    8   14    2 f  114.635   2.3236  131.548   5.3162  125.700   7.2374  138.401   7.8347  111.885   3.2343  117.385   3.3372 -5.500702 4.647298 
1 1 1    8   14    3 o  123.834   2.4791  154.197   6.1395  152.469   8.6189  155.977   8.7477  123.131   3.4999  124.537   3.5121 -1.405930 4.958231 
1 1 1    8   14    4 o  103.570   2.7257  109.311   5.3025  104.777   9.1440  111.608   6.5086  101.780   4.4920  105.360   3.0887 -3.579926 5.451462 
1 1 1    8   14    5 o   49.927   1.8819   25.031   1.8775   25.524   2.7234   24.585   2.5918   50.391   2.7023   49.464   2.6199 0.9276428 3.763830 
1 1 1    8   14    6 o   96.544   2.0684   94.055   3.9927   91.661   5.5707   96.583   5.7255   95.282   2.9233   97.806   2.9270 -2.523743 4.136775 
1 1 1    8   14    7 o   59.976   1.7390   36.297   2.0853   37.525   2.9843   35.125   2.9150   60.969   2.4474   58.982   2.4711 1.986988 3.477924 
1 1 1    8   14    8 o   38.720   2.4874   0.0000   0.0000  ?   ?    15.219   1.9262  ?   ?    38.720   2.4874      ?      ? 
1 1 1    8   14    9 f   13.423   3.1986   1.1610   1.2823  -1.5515   1.8743   3.5477   1.7581   9.0092   4.2111   17.836   4.8157 -8.827054 6.397172 
1 1 1    8   14   10 o   37.516   1.9893   14.818   1.4739   13.508   2.1989   15.888   1.9863   35.849   3.0668   39.182   2.5346 -3.333195 3.978669 
1 1 1    8   14   11 o   13.336   3.3771   1.8851   1.1795   2.5929   1.6332   1.1135   1.7052   14.884   4.8164   11.787   4.7350 3.097441 6.754107 
1 1 1    8   14   12 o   8.7565   3.0047  -2.2840   1.5878  -3.7319   2.7348  -1.5478   1.9501   8.9118   4.3898   8.6011   4.1039 0.3107805 6.009361 
1 1 1    8   14   13 o   10.245   3.0982   0.4072   1.2356  -1.2753   1.7797   1.9730   1.7168   8.1618   3.9005   12.328   4.8148 -4.165800 6.196483 
1 1 1    8   15    0 o  110.129   2.2432  121.702   4.9384  123.262   7.1122  120.249   6.8625  110.805   3.2093  109.452   3.1349 1.352592 4.486356 
1 1 1    8   15    1 o   89.793   1.9449   80.867   3.4909   81.005   5.0229   80.738   4.8552   89.863   2.7947   89.723   2.7057 0.1395874 3.889880 
1 1 1    8   15    2 o   62.974   1.7729   39.750   2.2316   37.861   3.1193   41.730   3.1940   61.441   2.5384   64.508   2.4756 -3.067162 3.545761 
1 1 1    8   15    3 o   26.857   3.0490   7.4569   1.5800   6.2219   2.2489   8.6606   2.2203   24.394   4.7801   29.320   3.7863 -4.926704 6.098012 
1 1 1    8   15    4 o   80.958   2.3947   68.066   3.6842   58.856   6.0155   73.594   4.6604   76.335   3.9402   85.582   2.7228 -9.247246 4.789474 
1 1 1    8   15    5 o   79.045   1.8907   62.865   2.9886   61.519   4.1865   64.265   4.2678   78.182   2.6774   79.909   2.6704 -1.727509 3.781466 
1 1 1    8   15    6 o   19.760   3.8072   4.2380   1.5651   3.3652   2.3013   4.9890   2.1347   17.986   5.7071   21.534   5.0406 -3.548155 7.614377 
1 1 1    8   15    7 o   45.616   2.7240   0.0000   0.0000  ?   ?    21.123   2.4852  ?   ?    45.616   2.7240      ?      ? 
1 1 1    8   15    8 o   30.550   2.3050   9.5911   1.4063   9.3592   2.0280   9.8059   1.9519   30.169   3.3611   30.931   3.1553 -0.7620850 4.610092 
1 1 1    8   15    9 o   41.770   1.8824   17.972   1.5663   16.453   2.2400   19.426   2.1911   39.979   2.8015   43.561   2.5150 -3.582531 3.764759 
1 1 1    8   15   10 o   25.296   2.7512   7.1407   1.3232   5.8901   1.9562   8.1955   1.7965   22.758   4.4567   27.833   3.2272 -5.075672 5.502458 
1 1 1    8   15   11 o   13.110   3.7062   1.8453   1.4209   0.0099   3.2182   2.2897   1.5836   12.444   5.6972   13.776   4.7420 -1.332177 7.412446 
1 1 1    8   15   12 o   10.761   3.2619   0.7254   1.2509   0.8951   1.8643   0.5864   1.6871   11.140   4.7485   10.381   4.4735 0.7589941 6.523895 
1 1 1    8   16    0 o  129.703   2.5691  168.732   6.6508  175.720   9.7890  162.740   9.0640  132.177   3.7030  127.229   3.5621 4.948029 5.138161 
1 1 1    8   16    1 o  147.414   2.8905  218.983   8.5221  218.589   12.050  219.378   12.054  147.280   4.0908  147.547   4.0849 -0.2673950 5.781056 
1 1 1    8   16    2 o  160.600   3.1422  260.271   10.086  254.365   13.945  266.750   14.605  158.710   4.3931  162.491   4.4940 -3.780960 6.284495 
1 1 1    8   16    3 o  118.651   2.4125  141.258   5.7077  135.085   7.7204  148.698   8.4764  115.823   3.3329  121.478   3.4888 -5.655426 4.824928 
1 1 1    8   16    4 o  124.127   2.5156  152.321   6.1500  137.863   7.9061  174.476   9.7865  116.886   3.3820  131.368   3.7248 -14.48256 5.031117 
1 1 1    8   16    5 o  112.476   2.3282  128.152   5.2361  125.403   7.3114  131.045   7.5023  111.241   3.2863  113.710   3.2989 -2.468948 4.656417 
1 1 1    8   16    6 o   72.723   1.8758   53.139   2.7192   48.156   3.6845   59.098   4.0297   68.999   2.6700   76.448   2.6356 -7.449333 3.751692 
1 1 1    8   16    7 o   36.306   3.1981   13.443   2.2042   12.619   2.6875   15.138   3.8525   34.894   3.8510   37.719   5.1069 -2.825024 6.396116 
1 1 1    8   16    8 o   35.604   2.1526   13.109   1.5264   12.045   2.1918   14.111   2.1269   34.137   3.2103   37.071   2.8686 -2.934071 4.305226 
1 1 1    8   16    9 o   36.809   1.9544   14.109   1.4302   12.370   2.0186   15.863   2.0267   34.439   2.9307   39.179   2.5865 -4.739155 3.908809 
1 1 1    8   16   10 f   22.614   3.8442   5.6354   1.4776   7.7731   3.2151   5.0629   1.6637   24.148   6.5088   21.080   4.0922 3.067953 7.688367 
1 1 1    8   16   11 o   9.3007   3.0589  -1.5104   1.3360  -2.7552   1.6839   0.6037   2.1946   7.0929   3.4803   11.509   5.0314 -4.415708 6.117809 
1 1 1    8   16   12 o   15.297   3.7507   3.2311   1.3878   1.8644   3.0975   3.5744   1.5524   13.737   5.9918   16.857   4.5134 -3.119987 7.501485 
1 1 1    8   17    0 o  188.357   3.6516  359.194   13.755  357.064   19.339  361.375   19.569  187.799   5.1488  188.915   5.1794 -1.116547 7.303177 
1 1 1    8   17    1 o   69.097   1.8044   47.861   2.4913   45.132   3.4674   50.773   3.5819   67.060   2.5853   71.134   2.5177 -4.073975 3.608713 
1 1 1    8   17    2 o   61.494   1.8174   37.850   2.2297   34.325   3.0669   41.801   3.2473   58.462   2.6230   64.525   2.5163 -6.063889 3.634810 
1 1 1    8   17    3 o   64.499   1.8161   41.650   2.3383   38.765   3.1967   44.970   3.4292   62.106   2.5736   66.893   2.5632 -4.787529 3.632270 
1 1 1    8   17    4 o   93.317   2.0677   86.533   3.8185   78.954   4.9804   97.344   5.9480   88.468   2.8148   98.165   3.0296 -9.696686 4.135384 
1 1 1    8   17    5 o   70.909   1.8599   50.864   2.6345   49.387   3.7845   52.252   3.6696   69.887   2.7076   71.931   2.5508 -2.043671 3.719888 
1 1 1    8   17    6 o   14.155   4.3182   0.0590   2.1283  -0.4499   2.6333   1.0178   3.6143   12.363   5.4544   15.947   6.6959 -3.584691 8.636308 
1 1 1    8   17    7 o   17.598   4.3680   2.1092   1.8037   0.7710   2.1035   5.8268   3.5060   12.648   5.1918   22.548   7.0260 -9.899815 8.736073 
1 1 1    8   17    8 o   33.585   2.2743   11.683   1.5213   11.996   2.2684   11.428   2.0508   33.944   3.3414   33.227   3.0861 0.7172127 4.548538 
1 1 1    8   17    9 o   42.415   2.9432   20.481   2.3028   17.053   3.8742   22.354   2.8636   38.744   4.9997   46.085   3.1068 -7.340755 5.886358 
1 1 1    8   17   10 o   23.593   3.1947   6.3783   1.4589   4.5754   1.8992   8.9738   2.2787   19.143   4.9314   28.044   4.0628 -8.900164 6.389467 
1 1 1    8   17   11 o   10.358   3.1586   0.5768   1.1882   0.8116   1.7483   0.3753   1.6197   10.801   4.6011   9.9146   4.3287 0.8865747 6.317235 
1 1 1    8   18    0 o   34.543   2.4343   12.005   1.6708   12.123   2.5160   11.911   2.2346   34.682   3.6272   34.404   3.2476 0.2780914 4.868583 
1 1 1    8   18    1 o  139.980   2.7750  197.755   7.7643  202.071   11.212  193.780   10.762  141.432   3.9638  138.528   3.8846 2.904251 5.549920 
1 1 1    8   18    2 o  125.211   2.5209  157.666   6.2941  150.393   8.5109  166.445   9.3506  122.064   3.4863  128.359   3.6424 -6.294373 5.041899 
1 1 1    8   18    3 o   78.405   2.7236   61.960   4.2709   61.960   4.2709  ?   ?    78.405   2.7236  ?   ?       ?      ? 
1 1 1    8   18    4 o   92.964   2.9471   0.0000   0.0000  ?   ?    87.529   5.4795  ?   ?    92.964   2.9471      ?      ? 
1 1 1    8   18    5 o   72.435   2.7242   51.716   3.7838   46.664   4.6385   61.764   6.5416   67.567   3.4325   77.302   4.2312 -9.734222 5.448408 
1 1 1    8   18    6 o   35.250   2.1894   12.710   1.5434   12.900   2.1918   12.523   2.1738   35.514   3.0858   34.986   3.1067 0.5276794 4.378797 
1 1 1    8   18    7 o   12.528   3.8913   0.1177   1.7364   0.7879   1.9754  -2.1608   3.6421   12.262   5.0319   12.793   5.9372 -0.5311623 7.782689 
1 1 1    8   18    8 f   34.118   3.3786   11.830   2.0521   15.710   4.1341   10.561   2.3638   36.834   5.6118   31.402   3.7638 5.432543 6.757111 
1 1 1    8   18    9 o   15.506   3.6197   2.8001   1.3835   1.5055   1.9946   4.0004   1.9206   12.907   5.1459   18.106   5.0919 -5.198583 7.239302 
1 1 1    8   18   10 o   11.219   3.2879   0.4984   1.3390  -1.3344   1.9764   2.0535   1.8205   9.0220   4.2398   13.416   5.0266 -4.393556 6.575878 
1 1 1    8   18   11 o   10.445   3.1795   0.5746   1.2054   0.1973   1.8700   0.8428   1.5767   10.250   4.5497   10.641   4.4427 -0.3912992 6.359004 
1 1 1    8   19    0 o   42.812   2.1440   18.534   1.8222   15.944   2.5751   21.133   2.5789   39.782   3.2365   45.842   2.8128 -6.059254 4.287946 
1 1 1    8   19    1 o   33.225   2.5954   11.335   1.6976   9.5460   2.4830   12.905   2.3261   30.686   4.0458   35.765   3.2519 -5.078627 5.190716 
1 1 1    8   19    2 o   22.173   3.6424   4.9773   1.6040   7.5547   2.5194   3.2207   2.0800   26.738   4.8935   17.609   5.3966 9.129057 7.284894 
1 1 1    8   19    3 o   17.321   3.9243   3.0106   1.6209   4.3096   2.2323   1.5621   2.3573   19.993   5.4391   14.649   5.6582 5.344068 7.848516 
1 1 1    8   19    4 o  112.787   4.9563   0.0000   0.0000  ?   ?   132.657   11.180  ?   ?   112.787   4.9563      ?      ? 
1 1 1    8   19    5 o   34.061   2.5033   11.815   1.6465   8.0875   2.2015   16.547   2.4803   27.910   3.9439   40.211   3.0841 -12.30055 5.006633 
1 1 1    8   19    6 o   17.251   4.4420   3.0549   1.9247   1.6289   3.7504   3.5648   2.2425   16.550   6.8770   17.952   5.6243 -1.401896 8.884029 
1 1 1    8   19    7 o   29.465   3.3272   9.0553   1.9607   9.0553   1.9607  ?   ?    29.465   3.3272  ?   ?       ?      ? 
1 1 1    8   19    8 o   55.403   1.7898   31.634   1.9750   33.224   2.9564   30.352   2.6541   56.595   2.6118   54.212   2.4479 2.383617 3.579656 
1 1 1    8   19    9 o   28.401   2.5799   9.0210   1.4481   8.3887   2.1609   9.5364   1.9510   27.233   3.9675   29.570   3.2989 -2.337070 5.159802 
1 1 1    8   19   10 o   9.3316   3.0526  -0.7040   1.3395  -0.0767   2.0130  -1.2023   1.7943   10.151   4.6021   8.5122   4.0117 1.638719 6.105175 
1 1 1    8   19   11 o   10.503   3.5635  -1.3961   2.1074  -0.7990   2.5606  -2.6497   3.7102   10.250   4.8195   10.757   5.2504 -0.5067778 7.127056 
1 1 1    8   20    0 o   44.477   2.1151   19.831   1.8753   18.027   2.5394   21.993   2.7810   42.267   3.0041   46.688   2.9783 -4.421806 4.230208 
1 1 1    8   20    1 o   94.311   2.0746   89.792   3.9101   92.627   5.6700   87.222   5.3993   95.719   2.9618   92.903   2.9059 2.815697 4.149275 
1 1 1    8   20    2 o  103.128   4.3598  109.387   8.9923  109.387   8.9923  ?   ?   103.128   4.3598  ?   ?       ?      ? 
1 1 1    8   20    3 o   63.593   2.1523   38.587   2.6166   33.179   3.1819   49.882   4.5983   57.216   2.7806   69.970   3.2859 -12.75374 4.304560 
1 1 1    8   20    4 o   43.240   3.1484   21.115   2.4481   15.407   4.1434   24.177   3.0344   37.887   5.4681   48.592   3.1223 -10.70509 6.296733 
1 1 1    8   20    5 o   71.823   2.5555   53.676   3.6491   48.984   5.2821   57.958   5.0470   68.643   3.8475   75.004   3.3645 -6.360153 5.111093 
1 1 1    8   20    6 o   44.011   1.9394   19.916   1.7045   18.766   2.4191   21.049   2.4019   42.710   2.8320   45.312   2.6504 -2.601494 3.878813 
1 1 1    8   20    7 o   43.027   2.8030   19.975   2.1859   19.821   2.5997   20.346   4.0382   43.477   2.9898   42.578   4.7421 0.8986549 5.605967 
1 1 1    8   20    8 o   34.549   2.2944   12.826   1.5662   10.590   2.1993   15.126   2.2309   31.284   3.5150   37.815   2.9498 -6.531015 4.588727 
1 1 1    8   20    9 o   12.896   3.5994   1.7047   1.3558   2.0394   2.0782   1.4566   1.7889   13.551   5.2965   12.240   4.8755 1.311437 7.198796 
1 1 1    8   20   10 o   11.644   3.8246  -0.6088   2.0951  -1.8758   2.7092   1.2768   3.3048   9.9874   4.7824   13.301   5.9698 -3.313317 7.649200 
1 1 1    8   21    0 o   35.458   2.6418   13.041   1.8122   9.2320   2.5405   16.987   2.5857   29.996   4.2348   40.919   3.1595 -10.92380 5.283552 
1 1 1    8   21    1 o   35.927   5.1118   0.0000   0.0000  ?   ?    13.433   3.6731  ?   ?    35.927   5.1118      ?      ? 
1 1 1    8   21    2 o   13.816   4.2275   0.0317   2.1046  -0.0620   3.3667   0.0917   2.6965   14.443   6.2728   13.189   5.6691 1.253432 8.455011 
1 1 1    8   21    3 o   25.697   4.3915   7.1652   2.0692   8.2621   3.8835   6.7303   2.4452   26.630   7.1426   24.765   5.1113 1.865168 8.783025 
1 1 1    8   21    4 o   64.026   1.8325   41.686   2.3461   40.768   3.2770   42.651   3.3603   63.305   2.5883   64.747   2.5949 -1.442303 3.665087 
1 1 1    8   21    5 o   26.591   2.9774   7.7182   1.5115   6.2327   2.1879   9.0748   2.0907   23.694   4.7845   29.488   3.5451 -5.794252 5.954720 
1 1 1    8   21    6 o   10.300   3.2867  -0.5996   1.4360  -1.2397   2.2388  -0.1520   1.8719   10.168   4.6943   10.433   4.6014 -0.2648745 6.573356 
1 1 1    8   21    7 f   18.675   3.8098   4.0193   1.6650   6.8000   2.4568   1.6573   2.2642   23.724   5.3111   13.626   5.4636 10.09767 7.619646 
1 1 1    8   21    8 o   18.542   3.7589   4.6138   1.5083   3.5919   2.2842   5.4039   2.0084   16.364   5.6891   20.721   4.9145 -4.356783 7.517871 
1 1 1    8   21    9 o   12.378   3.9955   0.6213   2.1607   0.7618   2.7293   0.3853   3.5369   12.104   5.4290   12.652   5.8635 -0.5478935 7.990934 
1 1 1    8   21   10 o   17.481   3.6250   4.4215   1.4599   2.7387   2.1823   5.7847   1.9642   14.034   5.4392   20.928   4.7934 -6.894100 7.249976 
1 1 1    8   22    0 o   47.240   2.9431   21.729   2.6767   18.582   3.2863   27.933   4.6138   42.540   3.8625   51.939   4.4415 -9.398903 5.886115 
1 1 1    8   22    1 o   79.470   2.6644   64.172   4.2348   64.172   4.2348  ?   ?    79.470   2.6644  ?   ?       ?      ? 
1 1 1    8   22    2 o   53.640   1.8398   29.169   1.9710   27.311   2.7129   31.246   2.8684   51.831   2.6171   55.449   2.5865 -3.618263 3.679557 
1 1 1    8   22    3 o   34.072   3.1191   11.718   1.9200   13.430   3.6854   11.080   2.2494   35.374   5.2093   32.770   3.4321 2.603313 6.238258 
1 1 1    8   22    4 o   35.413   2.3825   13.047   1.6722   12.918   2.5307   13.146   2.2278   35.165   3.5984   35.662   3.1235 -0.4971275 4.764965 
1 1 1    8   22    5 o   20.563   3.5778   4.8952   1.4591   4.7478   2.1612   5.0188   1.9780   20.162   5.2923   20.964   4.8160 -0.8022060 7.155581 
1 1 1    8   22    6 o   28.424   2.9063   9.0540   1.5694   7.1527   2.2616   10.820   2.1798   24.973   4.7006   31.875   3.4192 -6.902504 5.812594 
1 1 1    8   22    7 o   13.713   3.9706   1.7215   1.7402   0.9113   2.8657   2.1948   2.1903   13.224   5.7657   14.202   5.4606 -0.9777365 7.941110 
1 1 1    8   22    8 o   22.669   4.6516   7.7017   2.2107   7.7051   2.7791   7.6958   3.6483   23.651   5.8905   21.687   7.2009 1.963861 9.303276 
1 1 1    8   22    9 o   19.469   3.6557   4.8357   1.4885   7.0231   2.2974   3.2532   1.9541   23.319   5.0679   15.619   5.2701 7.699831 7.311419 
1 1 1    8   23    0 o   54.410   1.8565   30.088   2.0197   29.355   2.8181   30.862   2.8959   53.730   2.6225   55.090   2.6284 -1.360165 3.712914 
1 1 1    8   23    1 o   17.599   3.6363   3.1463   1.5240   0.9412   2.1445   5.3967   2.1663   13.024   5.2777   22.173   5.0036 -9.149033 7.272573 
1 1 1    8   23    2 o   24.273   3.1931   6.3558   1.5106   7.3880   2.1711   5.3870   2.1032   26.512   4.0945   22.034   4.9010 4.477760 6.386292 
1 1 1    8   23    3 o   47.227   1.9458   22.940   1.8342   21.550   2.6143   24.288   2.5741   45.768   2.8560   48.685   2.6436 -2.917480 3.891693 
1 1 1    8   23    4 o   23.462   3.5094   6.2796   1.5904   6.5870   2.3694   6.0275   2.1456   23.912   5.1045   23.012   4.8173 0.8998203 7.018742 
1 1 1    8   23    5 o   21.606   3.6543   5.4967   1.5563   5.9014   2.3034   5.1568   2.1110   22.305   5.2456   20.907   5.0892 1.397528 7.308630 
1 1 1    8   23    6 o   18.107   3.8343   4.0440   1.5206   3.3002   2.1929   4.7328   2.1103   16.518   5.5828   19.696   5.2573 -3.178146 7.668552 
1 1 1    8   23    7 o   19.888   5.0099   5.6536   2.3794   4.4838   2.8750   8.1971   4.2393   17.776   6.3623   21.999   7.7406 -4.223387 10.01975 
1 1 1    8   23    8 o   18.253   3.8456   4.7504   1.5790   3.4497   2.3897   5.7581   2.1035   15.617   5.7773   20.890   5.0772 -5.273161 7.691220 
1 1 1    8   24    0 o   72.063   1.8420   51.480   2.6055   45.543   3.3184   61.025   4.2075   66.867   2.4813   77.259   2.7230 -10.39158 3.683958 
1 1 1    8   24    1 o   56.978   1.8132   33.065   2.0603   31.697   2.7889   34.708   3.0568   55.715   2.5028   58.241   2.6243 -2.525764 3.626440 
1 1 1    8   24    2 o   70.556   1.9049   51.130   2.6880   50.946   3.8061   51.313   3.7967   70.424   2.7023   70.688   2.6855 -0.2647781 3.809764 
1 1 1    8   24    3 o   14.238   3.7709   1.8323   1.5630   0.1549   2.3510   3.1610   2.0924   11.921   5.2096   16.555   5.4534 -4.634006 7.541869 
1 1 1    8   24    4 o   16.885   3.9082   3.3672   1.5161   3.2664   2.2997   3.4447   2.0162   16.701   5.7171   17.068   5.3300 -0.3673878 7.816332 
1 1 1    8   24    5 o   10.375   3.3199  -0.6255   1.4923   0.1873   2.1266  -1.4143   2.0948   11.278   4.9416   9.4728   4.4350 1.805183 6.639876 
1 1 1    8   24    6 o   35.501   4.0307   16.249   2.6810   16.626   3.4348   15.661   4.2888   37.475   4.5828   33.527   6.6320 3.947636 8.061363 
1 1 1    8   24    7 o   16.647   3.9343   2.2298   1.7918   8.4818   3.1161  -0.8586   2.1901   23.601   6.4287   9.6927   4.5373 13.90884 7.868616 
1 1 1    8   24    8 o   12.798   3.6967   1.8731   1.4815   2.0025   2.3127   1.7830   1.9294   13.095   5.4184   12.500   5.0304 0.5952530 7.393474 
1 1 1    8   25    0 o   38.062   2.0935   14.583   1.5615   11.074   2.0515   19.416   2.4077   32.680   3.1388   43.444   2.7711 -10.76384 4.186989 
1 1 1    8   25    1 o   22.638   3.3269   5.7888   1.4580   5.1089   2.0352   6.5054   2.0896   21.135   4.9053   24.141   4.4955 -3.006382 6.653702 
1 1 1    8   25    2 o   9.3467   3.1052  -1.7801   1.4908  -2.4791   2.0816  -1.0439   2.1362   8.6529   4.1551   10.041   4.6155 -1.387698 6.210346 
1 1 1    8   25    3 o   12.598   3.7139   0.9816   1.5645   0.5989   2.2657   1.3304   2.1629   12.163   5.2113   13.033   5.2928 -0.8695650 7.427715 
1 1 1    8   25    4 o   9.7914   3.2052  -1.2381   1.5202  -2.6506   2.3745  -0.2572   1.9788   9.1969   4.4216   10.386   4.6415 -1.189135 6.410471 
1 1 1    8   25    5 o   21.869   4.2950   5.8825   1.9711   10.205   3.3574   3.6091   2.4348   27.267   6.2818   16.471   5.8590 10.79619 8.590015 
1 1 1    8   25    6 o   11.802   3.6576   0.9180   1.6505   0.6940   2.5144   1.0876   2.1878   11.778   5.2486   11.827   5.0954 -0.4893017E-01 7.315101 
1 1 1    8   25    7 o   24.982   3.9911   8.6300   1.8173   8.1414   3.4595   8.8162   2.1358   22.384   6.9802   27.580   3.8720 -5.195812 7.982226 
1 1 1    8   26    0 o   15.118   3.6560   2.2471   1.5270   4.2501   2.0912  -0.0408   2.2351   18.862   5.3159   11.373   5.0204 7.489288 7.311916 
1 1 1    8   26    1 o   25.822   3.0725   7.4221   1.5487   6.6993   2.1446   8.2097   2.2387   24.226   4.5928   27.418   4.0826 -3.192043 6.145021 
1 1 1    8   26    2 o   12.222   3.7217   0.6718   1.6286   0.5142   2.1322   0.8924   2.5232   11.641   5.0230   12.803   5.4930 -1.162420 7.443374 
1 1 1    8   26    3 o   12.938   4.1750   0.0912   2.2898   0.6969   2.6893  -1.5051   4.3662   12.662   5.5524   13.214   6.2365 -0.5521898 8.350008 
1 1 1    8   26    4 o   10.480   3.4279  -0.7831   1.6895  -0.6964   2.5257  -0.8533   2.2728   10.804   4.9871   10.156   4.7042 0.6484385 6.855746 
1 1 1    8   26    5 o   13.312   3.8162   2.0409   1.6465   0.8554   2.5661   2.8704   2.1466   12.014   5.3317   14.610   5.4613 -2.595646 7.632374 
1 1 1    8   26    6 o   18.499   4.7889   3.4783   2.0570   10.874   4.4528   1.4720   2.3193   24.382   7.9554   12.616   5.3336 11.76629 9.577855 
1 1 1    8   27    0 o   18.432   3.6088   3.9666   1.5701   1.3564   2.1743   6.8108   2.2697   12.935   5.2888   23.928   4.9116 -10.99253 7.217659 
1 1 1    8   27    1 o   13.256   3.7627   1.5353   1.5418   2.1480   2.1901   0.9333   2.1711   14.225   5.4628   12.288   5.1759 1.937313 7.525415 
1 1 1    8   27    3 o   15.730   4.5496   2.9743   2.1814   4.6169   3.6916   2.0931   2.7039   17.446   6.9842   14.014   5.8322 3.432692 9.099109 
1 1 1    8   27    4 o   12.426   4.0101   0.7002   2.0981   0.6210   3.7968   0.7349   2.5173   13.044   6.0567   11.809   5.2574 1.235069 8.020231 
1 1 1    8   27    5 o   22.107   3.7308   6.8640   1.7384   4.3960   2.6823   8.6514   2.2827   17.225   6.1473   26.988   4.2290 -9.763039 7.461502 
1 1 1    8   28    1 o   15.022   4.0023   2.8128   1.6548   2.2286   2.3359   3.4013   2.3445   14.010   5.5741   16.034   5.7447 -2.023528 8.004519 
1 1 1    8   28    2 f   15.753   4.4415   3.4312   2.0180   4.6354   3.4348   2.7965   2.4938   16.954   6.7549   14.551   5.7688 2.403215 8.883025 
1 1 1    8   28    3 o   24.264   3.4492   7.4646   1.6443   6.2749   2.2696   8.7789   2.3856   21.640   5.2827   26.888   4.4362 -5.247206 6.898321 
1 1 1    8   28    4 o   12.933   3.7209   1.6397   1.6313  -0.1121   2.3919   3.1631   2.2306   10.763   4.9208   15.103   5.5827 -4.340173 7.441794 
1 1 1    8   29    0 o   22.191   4.0147   6.8969   1.7893   6.5837   2.4784   7.2379   2.5859   21.660   5.6591   22.722   5.6960 -1.061718 8.029348 
1 1 1    8   29    1 o   10.270   3.3573  -0.5557   1.6282  -0.0043   2.3878  -1.0349   2.2259   10.900   4.9623   9.6397   4.5235 1.260546 6.714691 
1 1 1    8   29    2 o   22.334   4.2295   7.6221   1.9807   5.7401   3.5060   8.5044   2.4005   18.612   6.9752   26.055   4.7854 -7.442535 8.458916 
1 1 1    8   29    3 o   10.053   3.3199  -0.6866   1.6909   0.7868   2.3888  -2.1660   2.3937   11.258   5.0633   8.8476   4.2952 2.410250 6.639724 
1 1 1    8   30    0 o   9.5615   3.1931  -1.4575   1.6145  -2.4558   2.2044  -0.3023   2.3713   8.5312   4.1354   10.592   4.8664 -2.060586 6.386208 
1 1 1    8   30    1 o   11.791   3.6891   1.2007   1.7215   1.4709   2.4140   0.9211   2.4556   12.084   5.2800   11.498   5.1537 0.5855722 7.378283 
1 1 1    9    0    1 o  221.359   6.0019  493.357   26.528  493.357   26.528  ?   ?   221.359   6.0019  ?   ?  0.000000 0.000000 
1 1 1    9    0    2 o  170.514   4.6491  292.306   15.829  292.306   15.829  ?   ?   170.514   4.6491  ?   ?  0.000000 0.000000 
1 1 1    9    0    3 o   92.670   3.8730   86.551   7.1512   86.551   7.1512  ?   ?    92.670   3.8730  ?   ?  0.000000 0.000000 
1 1 1    9    0    4 o   8.9697   5.2885   0.9579   1.5879   0.9579   1.5879  ?   ?    8.9697   5.2885  ?   ?  0.000000 0.000000 
1 1 1    9    0    5 o   38.440   2.7169   15.020   2.0678   15.020   2.0678  ?   ?    38.440   2.7169  ?   ?  0.000000 0.000000 
1 1 1    9    0    6 o   38.433   2.7330   15.023   2.0793   15.023   2.0793  ?   ?    38.433   2.7330  ?   ?  0.000000 0.000000 
1 1 1    9    0    7 o   93.977   2.7973   88.813   5.2474   88.813   5.2474  ?   ?    93.977   2.7973  ?   ?  0.000000 0.000000 
1 1 1    9    0   10 o   7.4185   4.6974   0.3452   1.4617   0.3452   1.4617  ?   ?    7.4185   4.6974  ?   ?  0.000000 0.000000 
1 1 1    9    0   11 f   10.213   5.3558   1.6572   1.4267   1.6572   1.4267  ?   ?    10.213   5.3558  ?   ?  0.000000 0.000000 
1 1 1    9    0   13 o   9.0723   5.1570   1.3793   1.4340   1.3793   1.4340  ?   ?    9.0723   5.1570  ?   ?  0.000000 0.000000 
1 1 1    9    1    0 o  164.945   3.1783  273.448   10.483  270.777   14.681  276.226   14.975  164.128   4.4723  165.762   4.5170 -1.634628 6.356509 
1 1 1    9    1    1 o   69.125   1.5948   47.846   2.2048   47.956   3.1188   47.737   3.1173   69.204   2.2533   69.046   2.2574 0.1579056 3.189554 
1 1 1    9    1    2 o  110.017   2.1946  121.132   4.8223  116.935   6.6117  125.903   7.0487  107.989   3.0613  112.045   3.1455 -4.056114 4.389253 
1 1 1    9    1    3 o  137.643   5.3944  191.389   14.850  191.389   14.850  ?   ?   137.643   5.3944  ?   ?       ?      ? 
1 1 1    9    1    4 o   61.376   2.1903   37.742   2.6887   37.742   2.6887  ?   ?    61.376   2.1903  ?   ?       ?      ? 
1 1 1    9    1    5 o   66.297   1.6654   44.051   2.2076   43.749   3.0824   44.368   3.1633   66.065   2.3328   66.528   2.3774 -0.4623871 3.330796 
1 1 1    9    1    6 f   32.843   2.1373   10.843   1.4036   10.733   2.0016   10.950   1.9687   32.676   3.0627   33.010   2.9820 -0.3340874 4.274648 
1 1 1    9    1    7 o   67.768   1.6534   46.011   2.2381   44.036   3.0713   48.248   3.2680   66.223   2.3189   69.313   2.3574 -3.089966 3.306797 
1 1 1    9    1    8 o   66.224   2.3444   44.196   3.1052   44.196   3.1052  ?   ?    66.224   2.3444  ?   ?       ?      ? 
1 1 1    9    1    9 o   48.766   1.5887   24.014   1.5413   24.445   2.3100   23.669   2.0694   49.133   2.3507   48.399   2.1378 0.7346458 3.177433 
1 1 1    9    1   10 o   11.237   3.1323   0.8587   1.0380   0.6238   1.5751   1.0390   1.3801   11.055   4.5076   11.419   4.3506 -0.3631773 6.264674 
1 1 1    9    1   11 o   29.235   2.0041   8.8507   1.1634   7.4943   1.5833   10.443   1.7153   26.763   2.9580   31.707   2.7049 -4.944059 4.008273 
1 1 1    9    1   13 o   16.319   2.8475   3.3116   1.1194   0.8531   1.6340   5.4857   1.5366   10.677   4.4936   21.960   3.4986 -11.28311 5.694920 
1 1 1    9    2    0 o  192.328   4.5396  372.782   16.416  377.208   28.645  370.618   20.032  192.827   7.4276  191.829   5.2212 0.9976654 9.079155 
1 1 1    9    2    1 o  235.342   4.5142  559.413   21.237  549.301   29.479  570.325   30.622  233.157   6.3217  237.528   6.4459 -4.371384 9.028459 
1 1 1    9    2    2 o  148.669   2.8770  222.088   8.5541  220.555   12.034  223.655   12.162  148.151   4.0614  149.186   4.0760 -1.035004 5.754019 
1 1 1    9    2    3 o   51.514   2.9914   26.621   3.0820   26.621   3.0820  ?   ?    51.514   2.9914  ?   ?       ?      ? 
1 1 1    9    2    4 o  129.548   2.5516  166.275   6.5403  153.296   8.5284  184.808   10.191  123.526   3.4521  135.571   3.7585 -12.04521 5.103249 
1 1 1    9    2    5 o   87.968   1.9035   77.270   3.3400   72.770   4.5262   82.650   4.9490   85.173   2.6570   90.763   2.7263 -5.590271 3.806915 
1 1 1    9    2    7 o  144.161   4.0036   0.0000   0.0000  ?   ?   210.445   11.543  ?   ?   144.161   4.0036      ?      ? 
1 1 1    9    2    8 o   55.461   1.5744   30.969   1.7439   31.142   2.5380   30.814   2.4003   55.597   2.2825   55.324   2.1693 0.2732544 3.148879 
1 1 1    9    2    9 o   31.552   1.9925   10.238   1.2426   9.3199   1.8506   10.992   1.6768   30.199   3.0641   32.906   2.5478 -2.707176 3.984976 
1 1 1    9    2   10 o   18.107   3.1443   3.5923   1.1299   4.0005   1.6654   3.2440   1.5381   19.057   4.4464   17.157   4.4469 1.900522 6.288520 
1 1 1    9    2   11 o   13.806   3.0535   1.7816   1.0546   3.6071   1.5829   0.3245   1.4142   17.738   4.4625   9.8740   4.1691 7.864120 6.106966 
1 1 1    9    2   12 o   19.441   5.7007   4.8489   2.3589   4.8489   2.3589  ?   ?    19.441   5.7007  ?   ?       ?      ? 
1 1 1    9    2   13 o   21.114   2.8138   5.4096   1.1431   4.4195   1.6920   6.2410   1.5505   18.639   4.5683   23.590   3.2864 -4.951048 5.627646 
1 1 1    9    3    0 o  267.479   5.9802  725.514   27.466  735.540   55.637  722.283   31.583  267.428   10.402  267.530   5.9028 -0.1019897 11.96040 
1 1 1    9    3    1 o  166.963   3.6777  285.057   10.893  271.379   20.708  290.290   12.808  163.867   6.3185  170.058   3.7656 -6.190781 7.355468 
1 1 1    9    3    2 o   78.013   2.0400   61.430   3.0595   59.474   5.0408   62.571   3.8496   76.995   3.2734   79.031   2.4355 -2.035698 4.080078 
1 1 1    9    3    4 o   45.642   1.7390   20.614   1.5596   15.741   2.0895   26.743   2.3434   39.622   2.6369   51.662   2.2680 -12.04061 3.478076 
1 1 1    9    3    5 o   80.587   2.5305   0.0000   0.0000  ?   ?    65.131   4.0785  ?   ?    80.587   2.5305      ?      ? 
1 1 1    9    3    9 o   57.186   1.6065   33.017   1.8346   30.767   2.5239   35.537   2.6712   55.121   2.2895   59.251   2.2542 -4.129959 3.212927 
1 1 1    9    3   10 o   27.107   2.2183   7.3841   1.1861   9.2485   1.8509   6.0851   1.5450   29.946   3.0904   24.269   3.1831 5.677937 4.436522 
1 1 1    9    3   11 f   11.046   3.1010   0.4846   1.0893   1.9217   1.6593  -0.6039   1.4441   13.539   4.8347   8.5536   3.8847 4.985122 6.201996 
1 1 1    9    3   12 o   24.367   2.2406   6.4247   1.0683   4.8897   1.4770   8.1087   1.5470   21.108   3.4987   27.627   2.7999 -6.518768 4.481128 
1 1 1    9    3   13 o   11.672   2.8736   1.3019   1.0099  -0.7172   1.5439   2.8122   1.3352   8.3291   3.8655   15.015   4.2530 -6.685875 5.747139 
1 1 1    9    4    0 o  126.080   2.8607  156.912   6.1303  164.839   12.749  154.528   6.9916  127.978   4.9809  124.182   2.8151 3.796326 5.721377 
1 1 1    9    4    1 o  118.302   2.6597  142.596   5.6030  135.844   10.595  145.218   6.6016  116.221   4.5582  120.382   2.7419 -4.160927 5.319369 
1 1 1    9    4    2 o  156.490   3.4841  247.453   9.4827  245.324   18.780  248.182   10.986  155.744   6.0291  157.238   3.4935 -1.493866 6.968114 
1 1 1    9    4    3 o  103.736   4.0807   0.0000   0.0000  ?   ?   108.273   8.4663  ?   ?   103.736   4.0807      ?      ? 
1 1 1    9    4    4 o  125.286   2.4784  155.770   6.1563  143.923   8.0854  172.113   9.4965  119.708   3.3771  130.864   3.6284 -11.15592 4.956833 
1 1 1    9    4    5 o   59.755   1.6713   35.882   1.9925   33.487   2.8452   38.187   2.7913   57.788   2.4617   61.723   2.2612 -3.935036 3.342624 
1 1 1    9    4    6 o   62.789   2.1047   38.167   2.5218   35.064   3.0783   44.498   4.3972   59.093   2.6046   66.485   3.3069 -7.392399 4.209452 
1 1 1    9    4    7 o   73.464   2.5244   54.272   3.7090   54.272   3.7090  ?   ?    73.464   2.5244  ?   ?       ?      ? 
1 1 1    9    4    8 o   70.569   1.7101   50.258   2.4110   49.834   3.4830   50.648   3.3408   70.268   2.4784   70.870   2.3570 -0.6023483 3.420189 
1 1 1    9    4   10 o   29.452   1.9034   8.6026   1.0964   10.257   1.7940   7.6163   1.3851   31.601   2.8385   27.304   2.5365 4.297213 3.806718 
1 1 1    9    4   11 o   36.117   2.6950   13.562   1.9467   13.562   1.9467  ?   ?    36.117   2.6950  ?   ?       ?      ? 
1 1 1    9    4   12 o   17.151   4.3314   0.0000   0.0000  ?   ?    3.5507   1.4870  ?   ?    17.151   4.3314      ?      ? 
1 1 1    9    4   13 o   11.760   2.9337   1.1496   1.0298  -0.6306   1.4428   2.9985   1.4704   8.1542   3.7660   15.367   4.4992 -7.212333 5.867308 
1 1 1    9    5    0 o   69.693   1.7960   50.318   2.2617   44.683   4.0970   52.788   2.7125   66.764   3.0683   72.623   1.8675 -5.858871 3.591916 
1 1 1    9    5    1 o  180.457   3.9725  334.108   12.759  316.248   24.084  341.076   15.043  176.668   6.8161  184.245   4.0823 -7.577515 7.945100 
1 1 1    9    5    2 o   85.689   2.5293   73.686   4.3331   76.030   6.2228   71.481   6.0372   87.011   3.5759   84.368   3.5779 2.643234 5.058510 
1 1 1    9    5    3 o   96.626   2.8219   0.0000   0.0000  ?   ?    93.650   5.4534  ?   ?    96.626   2.8219      ?      ? 
1 1 1    9    5    4 o  119.514   2.8698  145.979   6.6424  134.111   10.583  153.694   8.5324  115.339   4.5877  123.690   3.4491 -8.350647 5.739660 
1 1 1    9    5    5 o   26.972   3.1745   0.0000   0.0000  ?   ?    7.3089   1.7124  ?   ?    26.972   3.1745      ?      ? 
1 1 1    9    5    8 o   17.567   3.3133   3.2303   1.1591   3.6455   1.8881   2.9791   1.4684   18.427   4.9974   16.708   4.3517 1.719496 6.626616 
1 1 1    9    5    9 o   38.079   1.8755   14.929   1.4093   13.220   2.0887   16.357   1.9095   35.991   2.9017   40.167   2.3770 -4.175934 3.750956 
1 1 1    9    5   11 o   25.359   3.5143   6.8629   1.7824   6.8629   1.7824  ?   ?    25.359   3.5143  ?   ?       ?      ? 
1 1 1    9    5   12 o   27.167   3.0967   0.0000   0.0000  ?   ?    8.0363   1.6825  ?   ?    27.167   3.0967      ?      ? 
1 1 1    9    5   13 o   12.262   2.8280   1.4167   1.0536  -1.2326   1.6253   3.3374   1.3838   8.0486   3.8005   16.476   4.1890 -8.427305 5.656093 
1 1 1    9    6    0 o  118.938   2.6812  144.020   5.6543  137.639   10.775  146.445   6.6424  116.985   4.6052  120.891   2.7473 -3.906433 5.362385 
1 1 1    9    6    1 o   96.222   2.3891   93.171   4.3523   92.059   7.4513   93.747   5.3620   95.731   3.8918   96.712   2.7721 -0.9808502 4.778152 
1 1 1    9    6    3 o  128.685   2.9388  165.419   6.5081  169.295   13.201  164.175   7.4804  129.454   5.0986  127.916   2.9239 1.537560 5.877545 
1 1 1    9    6    4 o   77.432   2.0062   60.931   2.7438   58.484   5.2667   61.842   3.2146   76.291   3.4517   78.573   2.0456 -2.282463 4.012334 
1 1 1    9    6    5 o   98.676   2.8885   0.0000   0.0000  ?   ?    97.759   5.7004  ?   ?    98.676   2.8885      ?      ? 
1 1 1    9    6    6 o   63.404   2.4846   40.037   3.1267   47.654   4.6973   33.977   4.1898   68.768   3.4153   58.041   3.6094 10.72715 4.969113 
1 1 1    9    6    7 o   16.446   3.5181   2.6352   1.2472   3.7003   2.0022   1.9599   1.5943   18.677   5.1816   14.215   4.7602 4.462060 7.036209 
1 1 1    9    6    8 o   26.946   2.4184   7.5644   1.2700   6.4286   1.9310   8.4301   1.6858   25.056   3.8535   28.836   2.9231 -3.780363 4.836762 
1 1 1    9    6    9 o   14.398   3.5068   2.0185   1.2208   2.3597   1.8403   1.7504   1.6314   15.217   5.1143   13.579   4.7994 1.637558 7.013626 
1 1 1    9    6   10 o   35.973   1.8126   13.010   1.2823   14.531   2.0467   12.027   1.6452   37.620   2.7202   34.326   2.3965 3.293983 3.625291 
1 1 1    9    6   11 o   24.376   2.5066   6.3543   1.2110   6.3697   1.8370   6.3426   1.6104   24.293   3.7809   24.460   3.2920 -0.1666603 5.013212 
1 1 1    9    6   12 o   22.115   3.1927   0.0000   0.0000  ?   ?    5.3322   1.4121  ?   ?    22.115   3.1927      ?      ? 
1 1 1    9    6   13 o   13.478   3.4096   2.2448   1.1224   1.8297   2.1884   2.3930   1.3075   13.003   5.3094   13.953   4.2792 -0.9494171 6.819198 
1 1 1    9    7    0 o  171.535   3.3023  295.950   11.326  291.275   15.782  300.915   16.263  170.146   4.6379  172.924   4.7023 -2.777863 6.604639 
1 1 1    9    7    1 o   89.807   2.2469   81.029   3.8274   80.547   6.5385   81.279   4.7206   89.557   3.6505   90.056   2.6209 -0.4989090 4.493898 
1 1 1    9    7    2 o   87.257   2.6504   75.784   4.5715   81.259   7.1202   71.945   5.9629   89.886   3.9607   84.628   3.5230 5.257782 5.300817 
1 1 1    9    7    3 o  103.991   2.6133  106.447   5.0113  114.555   9.2059  103.033   5.9739  106.647   4.3161  101.335   2.9476 5.311890 5.226542 
1 1 1    9    7    4 o   57.981   1.9588   34.815   2.1817   29.159   3.4379   38.629   2.8230   53.879   3.1904   62.082   2.2736 -8.203369 3.917603 
1 1 1    9    7    5 o   60.350   1.9803   37.932   2.0639   33.853   4.0196   39.393   2.4051   57.998   3.4653   62.702   1.9179 -4.703915 3.960629 
1 1 1    9    7    6 o   44.653   2.0678   19.677   1.6391   20.897   3.1996   19.243   1.9086   45.513   3.5151   43.793   2.1791 1.719959 4.135695 
1 1 1    9    7    7 o   17.253   3.6463   3.0273   1.2601   3.2244   2.3870   2.9512   1.4836   17.828   5.8247   16.679   4.3881 1.149033 7.292614 
1 1 1    9    7    8 o   30.706   2.2439   10.006   1.3164   7.1421   1.9511   12.399   1.7835   26.403   3.6949   35.009   2.5471 -8.606352 4.487803 
1 1 1    9    7    9 o   16.108   3.4241   2.8215   1.1889   2.3711   1.9223   3.1004   1.5129   15.318   5.2270   16.897   4.4246 -1.579569 6.848276 
1 1 1    9    7   10 o   18.844   5.0032   4.0303   1.9176   4.0303   1.9176  ?   ?    18.844   5.0032  ?   ?       ?      ? 
1 1 1    9    7   11 o   13.989   3.3217   2.1898   1.1754   0.9377   1.8394   3.0539   1.5280   11.799   4.8510   16.179   4.5391 -4.379504 6.643496 
1 1 1    9    7   12 o   32.370   2.5900   0.0000   0.0000  ?   ?    11.099   1.6768  ?   ?    32.370   2.5900      ?      ? 
1 1 1    9    7   13 o   20.314   3.6495   5.1711   1.3031   5.8515   2.9075   5.0001   1.4577   19.546   6.4284   21.083   3.4571 -1.536276 7.299016 
1 1 1    9    8    0 o  224.527   4.3303  509.368   19.430  522.293   28.164  497.629   26.840  227.211   6.1977  221.842   6.0494 5.368881 8.660613 
1 1 1    9    8    2 f  112.256   2.2633  126.496   5.0807  127.485   7.2556  125.544   7.1169  112.683   3.2194  111.828   3.1821 0.8558807 4.526628 
1 1 1    9    8    3 o  133.260   2.6349  178.183   7.0124  184.744   10.256  172.423   9.6097  135.549   3.7831  130.972   3.6686 4.576599 5.269768 
1 1 1    9    8    4 o  137.999   2.7354  191.731   7.5491  190.290   10.596  193.218   10.758  137.475   3.8536  138.522   3.8832 -1.046310 5.470844 
1 1 1    9    8    5 o   63.216   1.7944   39.426   2.2491   34.135   2.9664   46.579   3.4492   58.313   2.5436   68.119   2.5318 -9.806252 3.588810 
1 1 1    9    8    6 o   67.585   2.1220   46.896   2.7762   42.084   4.3941   50.093   3.5817   64.575   3.4023   70.596   2.5368 -6.021034 4.243931 
1 1 1    9    8    7 o   52.838   1.8661   27.732   1.7304   29.155   3.4286   27.246   2.0045   53.614   3.1975   52.063   1.9250 1.551247 3.732264 
1 1 1    9    8    8 o   50.150   1.8305   24.791   1.6037   27.002   3.2244   24.065   1.8485   51.430   3.1347   48.871   1.8912 2.559349 3.661035 
1 1 1    9    8    9 o   19.462   3.3181   4.0222   1.2666   5.1943   2.0029   3.2411   1.6350   21.735   4.7390   17.188   4.6455 4.547153 6.636167 
1 1 1    9    8   10 o   16.811   3.3152   3.2393   1.1358   2.8787   1.9229   3.4326   1.4075   16.041   5.2277   17.581   4.0785 -1.540287 6.630489 
1 1 1    9    8   11 o   19.700   2.9899   4.7885   1.1820   2.5565   1.8040   6.4672   1.5645   14.808   5.0637   24.593   3.1809 -9.785175 5.979852 
1 1 1    9    8   12 o   23.112   3.6568   0.0000   0.0000  ?   ?    6.0263   1.6903  ?   ?    23.112   3.6568      ?      ? 
1 1 1    9    8   13 o   10.208   3.0695   0.6481   1.0965   1.0112   1.6068   0.3317   1.5000   10.860   4.5063   9.5572   4.1692 1.302558 6.139080 
1 1 1    9    9    1 o   55.086   2.3844   30.408   2.6269   30.408   2.6269  ?   ?    55.086   2.3844  ?   ?       ?      ? 
1 1 1    9    9    2 o   65.798   1.7473   42.490   2.2750   36.007   2.9849   51.477   3.5143   59.934   2.4902   71.663   2.4519 -11.72979 3.494692 
1 1 1    9    9    3 o  182.245   4.9959   0.0000   0.0000  ?   ?   335.579   18.210  ?   ?   182.245   4.9959      ?      ? 
1 1 1    9    9    4 o  203.300   3.9472  415.977   15.947  390.656   21.160  449.265   24.261  196.299   5.3897  210.301   5.7682 -14.00233 7.894336 
1 1 1    9    9    5 o  164.229   3.2161  273.047   10.557  267.335   14.626  279.262   15.254  162.459   4.5013  165.999   4.5947 -3.540329 6.432149 
1 1 1    9    9    6 o  139.674   3.4093  199.369   8.9870  199.280   15.500  199.414   11.030  139.150   5.5695  140.197   3.9339 -1.046539 6.818680 
1 1 1    9    9    7 o   51.075   1.7499   26.339   1.7868   25.524   2.5331   27.146   2.5207   50.280   2.5190   51.870   2.4298 -1.589394 3.499860 
1 1 1    9    9    8 o   26.145   3.1965   7.3722   1.5820   6.8510   2.5049   7.7181   2.0405   24.967   5.1890   27.322   3.7342 -2.355236 6.392960 
1 1 1    9    9    9 o   24.717   5.2499   6.8572   2.5170   6.8572   2.5170  ?   ?    24.717   5.2499  ?   ?       ?      ? 
1 1 1    9    9   10 o   20.168   3.1152   4.5446   1.2130   5.2655   1.8627   4.0139   1.5983   21.530   4.4748   18.807   4.3352 2.722445 6.230359 
1 1 1    9    9   11 o   39.325   2.3774   0.0000   0.0000  ?   ?    16.028   1.8698  ?   ?    39.325   2.3774      ?      ? 
1 1 1    9    9   12 o   13.093   3.0854   1.9246   1.1654  -0.4518   1.8304   3.5448   1.5114   9.3749   4.2939   16.812   4.4318 -7.436657 6.170793 
1 1 1    9    9   13 o   8.5692   2.7678  -0.3160   1.0802  -1.1791   1.6350   0.3524   1.4389   7.9024   3.7675   9.2361   4.0557 -1.333728 5.535628 
1 1 1    9   10    0 o   52.841   2.1402   29.625   2.1222   34.335   2.7224   22.329   3.3884   58.539   2.3253   47.143   3.5937 11.39570 4.280375 
1 1 1    9   10    1 o  156.610   3.0496  246.919   9.5481  251.736   13.744  242.424   13.274  158.076   4.3472  155.143   4.2781 2.933273 6.099263 
1 1 1    9   10    2 o  132.388   2.6188  176.110   6.9313  179.046   9.9666  173.361   9.6460  133.451   3.7342  131.326   3.6725 2.124344 5.237528 
1 1 1    9   10    3 o  124.030   2.4859  154.274   6.1552  147.935   8.4007  161.622   9.0444  121.297   3.4629  126.763   3.5674 -5.466255 4.971725 
1 1 1    9   10    4 o  176.198   3.4456  314.529   12.142  315.493   17.251  313.582   17.092  176.458   4.8882  175.938   4.8573 0.5205841 6.891167 
1 1 1    9   10    5 o  141.581   2.8070  201.614   7.9185  191.093   10.652  214.611   11.839  137.512   3.8731  145.651   4.0641 -8.139297 5.614059 
1 1 1    9   10    6 o   74.560   1.8626   53.921   2.7240   44.736   3.4729   68.606   4.3913   66.626   2.6063   82.494   2.6616 -15.86784 3.725152 
1 1 1    9   10    7 o   52.375   1.7817   27.733   1.8650   26.934   2.6625   28.503   2.6131   51.622   2.5789   53.129   2.4592 -1.507126 3.563447 
1 1 1    9   10    8 o   34.210   2.1285   12.271   1.4050   8.7678   2.0099   15.618   1.9649   29.195   3.4422   39.224   2.5047 -10.02863 4.257030 
1 1 1    9   10    9 o   11.378   3.3755   0.4503   1.2965   0.3453   1.8871   0.5441   1.7842   11.348   4.8050   11.408   4.7420 -0.5989647E-01 6.750915 
1 1 1    9   10   10 o   51.262   3.1903   27.738   3.2708   27.738   3.2708  ?   ?    51.262   3.1903  ?   ?       ?      ? 
1 1 1    9   10   11 o   33.875   2.7478   0.0000   0.0000  ?   ?    12.211   1.8616  ?   ?    33.875   2.7478      ?      ? 
1 1 1    9   10   12 o   13.530   3.0804   2.2111   1.1772  -0.3236   1.8979   3.7958   1.5007   9.6215   4.3925   17.438   4.3197 -7.816458 6.160708 
1 1 1    9   11    0 o  233.962   4.5127  554.982   21.082  575.244   30.885  537.302   28.849  237.890   6.4914  230.035   6.2705 7.854355 9.025326 
1 1 1    9   11    1 f  107.285   2.1893  114.828   4.6781  122.948   7.0157  108.328   6.2775  110.670   3.1697  103.900   3.0209 6.770073 4.378664 
1 1 1    9   11    2 f   47.326   1.8908   22.521   1.7825   20.160   2.5171   24.897   2.5246   44.824   2.8078   49.829   2.5333 -5.004440 3.781696 
1 1 1    9   11    3 o  210.386   4.0811  448.033   17.128  428.882   23.231  470.843   25.352  205.545   5.6511  215.227   5.8897 -9.682251 8.162275 
1 1 1    9   11    4 o  227.900   5.5909  524.630   23.101  504.788   27.209  575.869   43.724  222.100   6.1254  233.700   9.3547 -11.60060 11.18174 
1 1 1    9   11    5 o  153.285   3.0294  236.665   9.2334  222.060   12.284  255.631   13.999  147.962   4.1512  158.608   4.4131 -10.64560 6.058704 
1 1 1    9   11    6 o   23.638   3.3399   5.9905   1.5407   4.0976   2.1867   7.8564   2.1711   19.540   5.4131   27.737   3.9137 -8.196512 6.679761 
1 1 1    9   11    7 o   27.249   2.7739   7.6656   1.5070   7.3714   2.1915   7.9294   2.0757   26.715   4.1016   27.783   3.7355 -1.068111 5.547732 
1 1 1    9   11    8 o   61.590   2.4467   37.887   2.9456   33.884   3.7195   44.621   4.8242   57.469   3.2361   65.712   3.6707 -8.242477 4.893490 
1 1 1    9   11    9 o   28.229   2.4477   8.3019   1.3780   8.6660   2.0424   7.9976   1.8670   28.764   3.5503   27.694   3.3707 1.069586 4.895497 
1 1 1    9   11   10 o   19.626   3.9981   4.8538   1.5703   3.9051   3.2120   5.1517   1.8001   17.984   6.6889   21.269   4.3816 -3.284874 7.996216 
1 1 1    9   11   11 o   10.516   3.1703   0.5474   1.1856   0.0295   1.8358   0.9181   1.5529   10.134   4.5019   10.899   4.4651 -0.7649565 6.340638 
1 1 1    9   11   12 o   15.369   3.4566   3.1271   1.2152   2.5373   1.9215   3.5202   1.5688   14.080   5.1852   16.657   4.5723 -2.577390 6.913209 
1 1 1    9   12    0 o  142.047   2.7806  202.667   7.8914  196.661   10.866  209.371   11.479  139.833   3.8854  144.261   3.9787 -4.427917 5.561140 
1 1 1    9   12    1 o   86.754   1.9135   75.462   3.3193   73.329   4.6490   77.680   4.7407   85.502   2.7187   88.005   2.6935 -2.502335 3.826992 
1 1 1    9   12    2 o   51.778   1.8171   26.877   1.8812   27.740   2.6948   26.057   2.6274   52.589   2.5621   50.967   2.5775 1.621399 3.634294 
1 1 1    9   12    3 o   93.832   2.0379   88.460   3.8236   88.428   5.4631   88.491   5.3533   93.810   2.9118   93.853   2.8520 -0.4258728E-01 4.075801 
1 1 1    9   12    4 o   76.327   2.2634   55.275   3.1743   50.622   3.7369   67.334   6.0155   70.979   2.6324   81.675   3.6826 -10.69595 4.526725 
1 1 1    9   12    5 o   31.217   2.5837   9.7928   1.6056   10.894   2.4140   8.9194   2.1502   32.772   3.6829   29.661   3.6246 3.111399 5.167399 
1 1 1    9   12    6 o   60.420   2.4967   0.0000   0.0000  ?   ?    36.855   3.0171  ?   ?    60.420   2.4967      ?      ? 
1 1 1    9   12    7 o   67.815   2.5321   47.495   3.4239   48.613   4.7004   46.230   4.9975   68.758   3.4181   66.873   3.7366 1.885269 5.064107 
1 1 1    9   12    8 o   16.575   3.8034   2.9706   1.4411   2.8869   2.0457   3.0530   2.0305   16.399   5.3921   16.751   5.3654 -0.3523521 7.606771 
1 1 1    9   12    9 o   42.270   1.9569   18.489   1.6481   18.607   2.4415   18.390   2.2338   42.332   2.8838   42.209   2.6461 0.1237450 3.913826 
1 1 1    9   12   10 o   31.044   3.3552   11.606   1.8913   9.4720   3.0536   12.935   2.4090   27.536   5.7338   34.551   3.4861 -7.015192 6.710441 
1 1 1    9   12   11 o   14.882   3.5671   2.7709   1.2596   2.7795   1.9253   2.7645   1.6655   14.864   5.2178   14.901   4.8654 -0.3769302E-01 7.134199 
1 1 1    9   12   12 o   11.002   3.3383   0.7436   1.3230   1.0840   1.8468   0.3846   1.8963   11.460   4.7979   10.545   4.6430 0.9152918 6.676569 
1 1 1    9   13    0 o   38.976   2.0343   15.266   1.5827   14.823   2.2902   15.670   2.1898   38.430   2.9797   39.522   2.7703 -1.092350 4.068560 
1 1 1    9   13    1 o   21.048   3.5469   4.6815   1.4714   4.3376   2.1634   4.9775   2.0072   20.319   5.2774   21.778   4.7404 -1.459045 7.093829 
1 1 1    9   13    2 o   87.458   1.9519   76.626   3.4103   73.326   4.6875   80.336   4.9707   85.465   2.7424   89.452   2.7784 -3.987007 3.903851 
1 1 1    9   13    3 o   45.848   2.0460   21.172   1.8696   19.091   2.6369   23.276   2.6514   43.567   3.0262   48.129   2.7544 -4.562809 4.092048 
1 1 1    9   13    4 o   56.028   1.9145   31.508   2.1427   33.326   3.1219   29.889   2.9462   57.551   2.7123   54.504   2.7027 3.046547 3.828974 
1 1 1    9   13    5 o   83.795   1.9422   70.763   3.2486   73.392   4.7757   68.499   4.4319   85.223   2.8019   82.367   2.6904 2.856094 3.884414 
1 1 1    9   13    6 o   64.371   1.7876   41.904   2.3011   40.945   3.2505   42.868   3.2578   63.626   2.5544   65.117   2.5015 -1.491539 3.575290 
1 1 1    9   13    7 o   25.724   2.9782   6.9745   1.4977   7.5802   2.1597   6.4134   2.0787   27.020   3.9964   24.427   4.4167 2.592987 5.956399 
1 1 1    9   13    8 o   10.871   3.3655  -0.3810   1.4449  -1.5990   2.1218   0.6722   1.9731   9.6843   4.5087   12.058   4.9979 -2.374188 6.731072 
1 1 1    9   13    9 o   19.688   4.5319   4.9773   1.9948   3.7906   3.9701   5.3781   2.3072   18.212   7.2603   21.163   5.4257 -2.950539 9.063715 
1 1 1    9   13   10 o   9.5341   3.0559  -0.4867   1.2347  -0.6747   1.9986  -0.3706   1.5703   9.9281   4.5252   9.1402   4.1083 0.7878504 6.111898 
1 1 1    9   13   11 o   12.756   3.4475   1.7483   1.2462   2.7942   1.9011   0.9604   1.6501   14.582   5.1782   10.930   4.5528 3.652004 6.895052 
1 1 1    9   13   12 o   9.4158   3.0566  -0.3234   1.3386  -1.0486   1.9892   0.2769   1.8096   8.9078   4.2057   9.9239   4.4367 -1.016013 6.113297 
1 1 1    9   14    0 o   51.732   1.8077   26.891   1.8666   25.823   2.6912   27.882   2.5911   50.734   2.6522   52.730   2.4570 -1.995720 3.615382 
1 1 1    9   14    1 o   62.832   1.7444   39.422   2.1832   41.490   3.2678   37.756   2.9341   64.308   2.5407   61.357   2.3910 2.950848 3.488894 
1 1 1    9   14    2 o   58.177   1.8242   33.884   2.1193   31.938   2.9061   36.094   3.0974   56.398   2.5764   59.955   2.5831 -3.556461 3.648331 
1 1 1    9   14    3 o   27.606   2.8725   7.7446   1.5783   6.9344   2.2456   8.5355   2.2187   26.154   4.2930   29.058   3.8177 -2.904039 5.744985 
1 1 1    9   14    4 f   32.551   3.4291   9.9819   2.0083   12.987   3.9887   8.9612   2.3244   35.419   5.6307   29.684   3.9153 5.735622 6.858184 
1 1 1    9   14    5 o   48.476   1.9906   23.740   1.9193   20.487   2.6509   27.324   2.7824   44.964   2.9478   51.988   2.6760 -7.024445 3.981288 
1 1 1    9   14    6 o   34.105   3.1794   11.100   2.0679   8.5684   2.5111   16.434   3.6452   28.637   4.3843   39.573   4.6057 -10.93552 6.358831 
1 1 1    9   14    7 o   23.986   3.1221   6.1572   1.4561   5.0426   2.0188   7.3658   2.1023   21.397   4.8316   26.575   3.9554 -5.177877 6.244151 
1 1 1    9   14    8 o   23.387   4.5596   6.2492   2.0505   7.4328   3.8402   5.7773   2.4251   24.400   7.3039   22.374   5.4600 2.026356 9.119148 
1 1 1    9   14    9 o   36.364   2.1023   13.857   1.5010   14.010   2.3591   13.754   1.9457   36.368   3.2434   36.360   2.6755 0.7400513E-02 4.204503 
1 1 1    9   14   10 o   12.817   3.4773   1.7941   1.2690   1.2865   1.9188   2.1887   1.6917   12.068   4.9569   13.567   4.8780 -1.498904 6.954541 
1 1 1    9   14   11 o   14.528   3.4696   2.7312   1.2662   1.6262   1.8528   3.6994   1.7343   12.282   4.9349   16.773   4.8785 -4.491115 6.939268 
1 1 1    9   15    1 o   66.485   1.8132   44.396   2.4098   42.718   3.4057   46.079   3.4102   65.221   2.6109   67.749   2.5168 -2.527596 3.626430 
1 1 1    9   15    2 o   52.308   2.6290   0.0000   0.0000  ?   ?    27.496   2.7503  ?   ?    52.308   2.6290      ?      ? 
1 1 1    9   15    3 o  101.686   3.0450   0.0000   0.0000  ?   ?   104.340   6.1926  ?   ?   101.686   3.0450      ?      ? 
1 1 1    9   15    4 o   14.818   3.9104   1.7201   1.5797   2.5018   2.2833   1.0024   2.1878   16.232   5.6837   13.404   5.3721 2.828577 7.820747 
1 1 1    9   15    5 o   22.288   4.5135   5.6765   2.1799   6.9284   2.7683   3.6328   3.5369   25.153   5.6425   19.422   7.0463 5.730644 9.027061 
1 1 1    9   15    6 o   15.532   3.8535   2.3101   1.4954   1.6753   2.0529   3.0277   2.1826   14.113   5.3268   16.951   5.5697 -2.837473 7.706908 
1 1 1    9   15    7 o   35.702   3.3927   13.734   2.3800   13.696   3.7133   13.761   3.1006   35.411   5.2431   35.993   4.3073 -0.5813255 6.785479 
1 1 1    9   15    8 o   13.525   3.2718   1.3283   1.3542  -1.6934   2.0395   3.7109   1.8111   9.1937   4.3171   17.857   4.9175 -8.662810 6.543657 
1 1 1    9   15    9 o   10.846   3.2799   0.4354   1.2622   0.3104   1.7276   0.5786   1.8486   10.512   4.5285   11.180   4.7459 -0.6677685 6.559784 
1 1 1    9   15   10 o   12.048   3.5476   1.1904   1.4133   1.1910   2.0757   1.1899   1.9297   12.150   5.0865   11.947   4.9467 0.2025146 7.095252 
1 1 1    9   15   11 o   8.9820   2.9587  -0.9368   1.2863  -0.2711   1.9282  -1.4706   1.7266   9.8296   4.4707   8.1344   3.8765 1.695148 5.917326 
1 1 1    9   16    0 o   89.163   1.9855   79.896   3.5405   79.619   4.9833   80.179   5.0312   89.008   2.7993   89.318   2.8165 -0.3095627 3.971006 
1 1 1    9   16    1 o   15.876   3.9958   2.2397   1.5998   1.9707   2.3379   2.4767   2.1939   15.507   5.7186   16.245   5.5825 -0.7380276 7.991691 
1 1 1    9   16    2 o   50.749   1.9337   25.680   1.9529   29.073   2.9327   22.977   2.6178   53.732   2.7290   47.766   2.7402 5.965939 3.867301 
1 1 1    9   16    3 o   59.120   1.9118   34.882   2.2421   38.454   3.4482   32.266   2.9511   61.692   2.7947   56.548   2.6094 5.144295 3.823528 
1 1 1    9   16    4 o   46.424   3.0199   22.097   2.7614   21.698   3.5926   22.673   4.3167   46.023   3.9031   46.826   4.6093 -0.8028336 6.039828 
1 1 1    9   16    5 o   28.351   3.0286   8.5712   1.6473   6.8563   2.3259   10.297   2.3335   25.133   4.7990   31.570   3.6957 -6.436970 6.057161 
1 1 1    9   16    6 o   34.601   3.7028   13.324   2.3309   12.031   3.9330   14.024   2.8939   32.545   6.2661   36.658   3.9471 -4.113605 7.405635 
1 1 1    9   16    7 o   17.595   3.6434   3.5332   1.4334   4.6610   1.9308   2.1484   2.1394   20.349   4.8135   14.840   5.4707 5.508636 7.286882 
1 1 1    9   16    8 o   17.235   3.6668   3.4773   1.4135   2.4139   2.0067   4.5247   1.9915   14.878   5.3164   19.591   5.0515 -4.712931 7.333613 
1 1 1    9   16    9 o   18.214   3.7691   4.2520   1.4588   4.3707   2.1056   4.1425   2.0231   18.422   5.3809   18.007   5.2793 0.4149609 7.538199 
1 1 1    9   16   10 o   15.170   3.5587   2.9222   1.3684   4.5483   1.9599   1.3753   1.9116   18.408   5.1329   11.931   4.9307 6.477100 7.117468 
1 1 1    9   16   11 o   21.707   4.4256   8.2116   2.2304   9.9609   2.8722   5.5545   3.5400   26.333   5.6192   17.081   6.8386 9.252579 8.851144 
1 1 1    9   17    0 o   30.916   2.8422   9.6691   1.7565   9.2943   2.4441   10.069   2.5262   30.296   4.0337   31.537   4.0052 -1.240824 5.684391 
1 1 1    9   17    1 f   31.631   2.9342   10.630   1.7000   6.6381   2.3874   14.737   2.4215   25.061   4.9391   38.202   3.1693 -13.14106 5.868465 
1 1 1    9   17    2 o  107.544   2.2773  117.225   4.8983  116.796   6.9309  117.653   6.9235  107.344   3.2283  107.744   3.2129 -0.4003830 4.554690 
1 1 1    9   17    3 o  104.627   3.2117  112.462   6.6902  107.871   8.9738  118.206   10.038  102.345   4.3841  106.909   4.6948 -4.563797 6.423446 
1 1 1    9   17    4 o   41.388   2.1602   17.350   1.7814   15.738   2.4035   19.314   2.6537   39.270   3.0603   43.506   3.0498 -4.235874 4.320453 
1 1 1    9   17    5 o   28.406   4.3066   10.206   2.3714   5.0377   4.0196   12.966   2.9369   21.529   7.5410   35.283   4.1619 -13.75495 8.613210 
1 1 1    9   17    6 o   40.762   2.1757   17.157   1.7670   17.193   2.4003   17.114   2.6109   40.866   2.9368   40.658   3.2108 0.2079239 4.351345 
1 1 1    9   17    7 o   42.845   2.0031   19.130   1.7152   19.692   2.4082   18.552   2.4436   43.523   2.7666   42.168   2.8974 1.355389 4.006145 
1 1 1    9   17    8 o   12.478   3.5563   1.1577   1.4094   0.2000   1.9926   2.1165   1.9938   10.946   4.7898   14.009   5.2581 -3.063003 7.112658 
1 1 1    9   17    9 o   12.367   3.4446   1.2435   1.3522  -0.1808   1.9219   2.6396   1.9028   10.088   4.5390   14.647   5.1826 -4.559416 6.889220 
1 1 1    9   17   10 o   14.029   3.6644   2.5197   1.3592   2.3964   2.1011   2.6084   1.7823   13.830   5.3418   14.229   5.0177 -0.3988104 7.328895 
1 1 1    9   18    0 o  128.168   2.6011  166.714   6.6674  165.920   9.4037  167.515   9.4549  127.862   3.6773  128.474   3.6797 -0.6119614 5.202181 
1 1 1    9   18    1 o   33.975   2.6245   11.923   1.7573   10.081   2.5608   13.562   2.4160   31.396   4.0782   36.555   3.3046 -5.158949 5.249016 
1 1 1    9   18    2 o   25.846   5.1945   6.9941   2.7390   5.5854   3.4100   9.5555   4.5983   22.637   6.9043   29.054   7.7629 -6.416735 10.38900 
1 1 1    9   18    3 o   22.870   4.4005   6.1722   2.3491   1.5426   3.7937   9.0511   2.9917   16.898   6.9604   28.842   5.3863 -11.94404 8.801064 
1 1 1    9   18    4 o   35.987   2.5481   12.816   1.7911   10.943   2.2554   16.014   2.9471   32.615   3.4576   39.359   3.7439 -6.743851 5.096268 
1 1 1    9   18    5 o   54.626   1.8339   30.489   2.0026   30.103   2.8658   30.857   2.7995   54.267   2.6405   54.984   2.5457 -0.7167854 3.667802 
1 1 1    9   18    6 o   11.947   3.5243   0.4391   1.4687  -0.8833   2.1991   1.5039   1.9733   10.537   4.7876   13.357   5.1732 -2.820389 7.048629 
1 1 1    9   18    7 o   28.576   3.0148   9.4262   1.5595   5.5275   2.2094   13.297   2.2016   21.608   5.1733   35.543   3.0971 -13.93546 6.029545 
1 1 1    9   18    8 o   12.608   3.6016   1.3962   1.4238   1.9721   2.0108   0.8172   2.0162   13.538   5.2265   11.679   4.9569 1.859053 7.203211 
1 1 1    9   18    9 o   12.323   3.5387   1.5438   1.3762   2.0023   1.9325   1.0721   1.9603   13.068   5.1074   11.578   4.8995 1.489793 7.077495 
1 1 1    9   18   10 o   10.434   3.3890  -0.4182   1.5360   0.8531   2.6120  -1.0904   1.8991   12.030   5.3556   8.8384   4.1542 3.191574 6.777902 
1 1 1    9   19    0 o   72.587   1.9013   52.092   2.7256   46.127   3.5303   60.896   4.2886   67.576   2.6121   77.597   2.7634 -10.02174 3.802577 
1 1 1    9   19    2 f   73.315   2.1928   47.856   2.7709   42.020   3.1227   69.469   6.0093   64.427   2.4234   82.204   3.6552 -17.77689 4.385556 
1 1 1    9   19    3 o   41.897   2.4004   17.590   1.9779   15.683   2.5317   20.578   3.1687   39.107   3.2369   44.686   3.5455 -5.578896 4.800794 
1 1 1    9   19    4 o   50.367   1.9368   25.852   1.9462   23.450   2.6785   28.539   2.8326   47.873   2.7975   52.862   2.6792 -4.989532 3.873508 
1 1 1    9   19    5 o   35.612   2.2357   13.153   1.5915   12.984   2.2794   13.313   2.2231   35.365   3.2226   35.860   3.0997 -0.4947205 4.471395 
1 1 1    9   19    6 o   18.650   3.7709   4.1569   1.4928   4.8436   2.1021   3.4582   2.1202   20.207   5.1780   17.093   5.4834 3.113192 7.541893 
1 1 1    9   19    7 o   11.668   3.7112  -0.1094   1.7663   0.7188   2.0634  -2.3796   3.4162   11.821   5.0157   11.516   5.4712 0.3047380 7.422356 
1 1 1    9   19    8 o   13.011   3.6609   1.7412   1.4297   1.5764   2.0387   1.9007   2.0055   12.753   5.1549   13.268   5.1994 -0.5148039 7.321702 
1 1 1    9   19    9 o   17.537   4.5575   4.6303   2.0284   4.0722   2.5111   5.6782   3.4410   16.688   5.9487   18.386   6.9063 -1.698660 9.115056 
1 1 1    9   20    0 o   42.855   3.2095   21.376   2.1202   23.157   2.4081   15.234   4.4714   47.850   2.5163   37.860   5.9052 9.989788 6.418941 
1 1 1    9   20    1 o   16.609   3.8153   2.8143   1.4988   3.8958   2.1335   1.7604   2.1061   18.839   5.3888   14.378   5.4026 4.461473 7.630685 
1 1 1    9   20    2 o   72.611   1.8523   53.575   2.6895   52.374   3.7643   54.828   3.8439   71.778   2.6222   73.444   2.6169 -1.665184 3.704582 
1 1 1    9   20    3 o   43.443   2.3746   18.588   2.0147   14.780   2.5545   24.854   3.2770   37.823   3.3769   49.064   3.3395 -11.24141 4.749272 
1 1 1    9   20    4 o   16.863   3.8462   3.1135   1.5060   2.3147   2.1458   3.8889   2.1142   15.212   5.4914   18.514   5.3869 -3.301756 7.692434 
1 1 1    9   20    5 o   23.647   3.3298   6.3528   1.5407   4.2774   2.1217   8.6679   2.2409   18.976   5.3567   28.318   3.9568 -9.341177 6.659618 
1 1 1    9   20    6 o   19.093   3.7593   4.4707   1.5026   5.0769   2.0899   3.8220   2.1619   20.537   5.1039   17.649   5.5208 2.887924 7.518580 
1 1 1    9   20    7 o   13.119   4.0293   1.3439   1.8522   1.6327   2.1418   0.4874   3.6885   12.874   5.2540   13.364   6.1103 -0.4895315 8.058576 
1 1 1    9   20    8 o   13.246   4.1260   1.4543   2.1950   2.6117   2.8555  -0.2172   3.4317   14.355   5.9851   12.136   5.6809 2.219098 8.251903 
1 1 1    9   20    9 o   10.958   3.4316   0.5187   1.4895   0.1014   2.2763   0.8313   1.9698   10.764   4.8856   11.152   4.8203 -0.3881187 6.863234 
1 1 1    9   21    0 o   10.347   3.3188  -1.0846   1.4915  -0.5515   2.1989  -1.5388   2.0297   11.115   4.9336   9.5796   4.4405 1.535222 6.637687 
1 1 1    9   21    1 o   35.676   2.3430   13.143   1.6606   11.944   2.4104   14.226   2.2911   34.053   3.5391   37.299   3.0713 -3.245586 4.685940 
1 1 1    9   21    2 o   72.450   1.8780   53.382   2.7151   49.404   3.7011   58.018   3.9952   69.537   2.6612   75.362   2.6506 -5.825363 3.756055 
1 1 1    9   21    3 o   13.446   4.0870   0.6854   1.7755  -0.6910   3.7752   1.0764   2.0119   14.122   6.3575   12.770   5.1378 1.351668 8.174052 
1 1 1    9   21    4 o   17.643   3.9937   3.6068   1.5827   4.1190   2.4034   3.2146   2.1032   18.579   5.8229   16.708   5.4674 1.870409 7.987403 
1 1 1    9   21    5 o   25.798   3.0747   7.4064   1.5356   6.1383   2.1036   8.8531   2.2469   23.061   4.7237   28.535   3.9371 -5.473980 6.149311 
1 1 1    9   21    6 o   12.574   3.6455   1.2700   1.4647   1.2544   2.0502   1.2863   2.0934   12.517   5.1297   12.632   5.1811 -0.1144629 7.290913 
1 1 1    9   21    7 o   25.223   4.7444   9.4046   2.4181   9.4008   3.1346   9.4101   3.7999   26.083   6.1098   24.364   7.2600 1.719164 9.488830 
1 1 1    9   21    8 o   15.639   3.8794   3.1177   1.5600   4.8479   2.3584   1.7717   2.0801   18.473   5.7637   12.805   5.1942 5.667952 7.758894 
1 1 1    9   22    0 o   26.984   2.9238   7.6255   1.5776   7.7867   2.2597   7.4723   2.2035   27.259   4.1449   26.709   4.1250 0.5499821 5.847674 
1 1 1    9   22    1 o   14.674   3.8347   2.0185   1.4901   2.2224   2.1524   1.8308   2.0649   15.102   5.4951   14.245   5.3502 0.8561344 7.669461 
1 1 1    9   22    2 o   40.384   2.2346   16.941   1.7844   13.870   2.4822   20.226   2.5670   36.474   3.4026   44.294   2.8977 -7.819630 4.469241 
1 1 1    9   22    3 f   38.644   3.6028   18.825   2.1934   12.808   4.1001   21.238   2.5961   32.127   6.6075   45.161   2.8743 -13.03396 7.205607 
1 1 1    9   22    4 o   34.730   2.5374   12.896   1.7599   13.339   2.5735   12.508   2.4122   35.249   3.6505   34.212   3.5254 1.037170 5.074868 
1 1 1    9   22    5 f   23.930   3.8095   6.9185   1.7797   8.0918   2.6394   5.9405   2.4099   25.924   5.2740   21.936   5.4986 3.987617 7.619036 
1 1 1    9   22    6 o   27.937   4.9839   11.524   2.7567   11.443   3.5617   11.644   4.3538   28.852   6.3442   27.022   7.6881 1.830271 9.967723 
1 1 1    9   22    7 o   17.060   3.8588   3.9144   1.7308   1.1837   2.4488   6.6405   2.4467   12.251   5.3357   21.868   5.5760 -9.617827 7.717569 
1 1 1    9   22    8 o   18.770   3.7633   5.2926   1.5222   4.2543   2.4611   5.9360   1.9373   16.345   5.8829   21.194   4.6948 -4.848774 7.526576 
1 1 1    9   23    0 o   37.651   2.2080   14.661   1.6556   14.766   2.4593   14.573   2.2390   37.718   3.2600   37.584   2.9787 0.1342201 4.415952 
1 1 1    9   23    1 o   24.680   3.1579   6.5881   1.5198   7.5658   2.2910   5.8197   2.0311   26.525   4.3185   22.835   4.6087 3.690113 6.315822 
1 1 1    9   23    2 o   41.207   2.2065   17.860   1.8161   17.995   2.6399   17.739   2.5022   41.305   3.1957   41.109   3.0433 0.1959686 4.412967 
1 1 1    9   23    3 o   34.864   2.5893   13.292   1.7677   11.017   2.5950   15.262   2.4146   31.728   4.0894   38.000   3.1772 -6.271425 5.178617 
1 1 1    9   23    4 o   13.644   3.9119   1.6163   1.6639   1.5308   2.4059   1.6946   2.3037   13.587   5.5606   13.702   5.5038 -0.1146536 7.823844 
1 1 1    9   23    5 o   14.408   4.6216   0.5251   2.7555  -1.3040   3.4131   3.9485   4.6695   11.810   5.5564   17.006   7.3867 -5.195305 9.243234 
1 1 1    9   23    6 o   16.710   3.9374   3.7117   1.6355   5.9400   2.4799   1.9965   2.1757   20.305   5.8104   13.114   5.3153 7.190578 7.874829 
1 1 1    9   23    7 o   9.3728   3.1509  -1.4558   1.5958  -2.2483   2.5443  -0.9418   2.0488   9.3884   4.5291   9.3571   4.3818 0.3127193E-01 6.301768 
1 1 1    9   24    0 o   23.762   3.4965   6.4887   1.6005   6.9967   2.3975   6.0804   2.1495   24.549   5.0561   22.975   4.8308 1.573971 6.992906 
1 1 1    9   24    1 o   37.564   2.3775   15.016   1.7789   13.572   2.5207   16.448   2.5107   35.646   3.5358   39.483   3.1795 -3.836754 4.755086 
1 1 1    9   24    2 o   43.182   2.2088   19.807   1.9065   19.843   2.6546   19.768   2.7399   43.268   3.0677   43.096   3.1788 0.1721916 4.417644 
1 1 1    9   24    3 o   10.816   3.7471  -4.9805   2.4964  -6.4797   3.1161  -2.2942   4.1713   8.8610   4.4129   12.771   6.0572 -3.910165 7.494210 
1 1 1    9   24    4 o   12.319   3.7603   0.9429   1.6929   0.5971   2.5322   1.2223   2.2764   12.117   5.3471   12.522   5.2884 -0.4041996 7.520545 
1 1 1    9   24    5 f   24.105   3.7524   7.8429   1.8090   6.0691   2.5997   9.5083   2.5190   20.357   5.9895   27.853   4.5219 -7.495817 7.504769 
1 1 1    9   24    6 o   25.204   4.2370   10.021   2.1654   6.6251   4.0196   11.409   2.5702   19.272   7.4009   31.135   4.1275 -11.86317 8.474021 
1 1 1    9   25    0 o   19.157   4.0328   4.5510   1.6633   4.9056   2.3524   4.1964   2.3521   19.906   5.6472   18.407   5.7587 1.499031 8.065581 
1 1 1    9   25    1 o   43.198   2.3640   20.132   2.0143   16.390   2.8240   24.008   2.8741   38.817   3.6376   47.580   3.0202 -8.762989 4.727973 
1 1 1    9   25    2 o   12.274   4.1182  -1.4235   2.6146  -0.9729   3.2151  -2.3035   4.4931   11.807   5.5174   12.742   6.1152 -0.9348812 8.236338 
1 1 1    9   25    3 o   12.110   3.9944  -0.5785   1.9523   1.1923   4.0846  -1.1028   2.2226   14.410   6.5414   9.8110   4.5858 4.598951 7.988724 
1 1 1    9   25    4 o   20.299   4.5398   7.0312   2.2789   4.4714   4.1434   8.1414   2.7286   16.439   7.0455   24.158   5.7273 -7.718433 9.079695 
1 1 1    9   25    5 o   11.020   3.4951   0.0695   1.6562  -1.5477   2.6210   1.1444   2.1369   10.079   4.7903   11.961   5.0908 -1.882495 6.990222 
1 1 1    9   26    0 o   29.372   4.1315   11.320   2.2250   10.434   3.8463   11.765   2.7277   26.741   7.0794   32.004   4.2616 -5.262878 8.263101 
1 1 1    9   26    2 o   12.247   3.6817  -1.3289   1.7442  -4.4234   2.1798   4.1774   2.9078   7.4644   3.7137   17.030   6.3583 -9.565540 7.363341 
1 1 1    9   26    3 o   11.664   3.6237   0.8512   1.6258   0.8592   2.2687   0.8428   2.3312   11.633   5.1004   11.696   5.1490 -0.6370735E-01 7.247489 
1 1 1    9   26    4 o   18.003   3.9744   4.5910   1.7295   2.6054   2.5404   6.3061   2.3611   14.388   5.7797   21.619   5.4569 -7.230451 7.948722 
1 1 1    9   27    0 o   22.944   3.8632   7.0058   1.7710   8.3979   2.4900   5.5807   2.5193   25.867   4.9911   20.022   5.8979 5.845558 7.726375 
1 1 1    9   27    1 o   18.916   4.0206   5.0863   1.6432   5.4711   2.3853   4.7387   2.2668   19.581   5.7297   18.252   5.6420 1.328709 8.041205 
1 1 1    9   27    2 o   13.491   3.9011   2.1264   1.6697   1.8801   2.5502   2.3112   2.2090   13.277   5.6019   13.706   5.4308 -0.4286823 7.802198 
1 1 1    9   27    3 o   18.515   4.0858   4.9036   1.6660   5.3534   2.5207   4.5548   2.2201   19.077   5.9602   17.954   5.5903 1.122952 8.171619 
1 1 1    9   28    0 o   9.9606   3.2871  -1.0266   1.6258   0.1756   2.3559  -2.1197   2.2465   11.055   4.9970   8.8664   4.2720 2.188569 6.574177 
1 1 1    9   28    1 o   21.409   3.6747   6.2272   1.6988   3.7166   2.4568   8.5271   2.3515   16.205   5.8733   26.613   4.4179 -10.40803 7.349364 
1 1 1    9   28    2 o   21.069   4.3407   7.6023   2.0192   6.3683   3.5648   8.1853   2.4501   17.899   6.9488   24.239   5.2039 -6.340271 8.681397 
1 1 1    9   29    0 o   15.775   4.0366   3.9419   1.6812   2.8292   2.3250   5.1613   2.4339   13.771   5.5303   17.780   5.8816 -4.008915 8.073209 
1 1 1   10    0    0 o   30.274   3.1945   9.4844   1.8959   9.4844   1.8959  ?   ?    30.274   3.1945  ?   ?  0.000000 0.000000 
1 1 1   10    0    1 o   74.512   2.4480   55.765   3.6395   55.765   3.6395  ?   ?    74.512   2.4480  ?   ?  0.000000 0.000000 
1 1 1   10    0    4 o   74.526   2.4966   55.826   3.7121   55.826   3.7121  ?   ?    74.526   2.4966  ?   ?  0.000000 0.000000 
1 1 1   10    0    5 o   47.351   2.5168   22.662   2.3692   22.662   2.3692  ?   ?    47.351   2.5168  ?   ?  0.000000 0.000000 
1 1 1   10    0    6 o   21.177   4.8827   5.1876   1.7975   5.1876   1.7975  ?   ?    21.177   4.8827  ?   ?  0.000000 0.000000 
1 1 1   10    0    8 o   32.862   2.9424   11.165   1.9045   11.165   1.9045  ?   ?    32.862   2.9424  ?   ?  0.000000 0.000000 
1 1 1   10    0   10 o   28.333   3.2821   8.5751   1.8174   8.5751   1.8174  ?   ?    28.333   3.2821  ?   ?  0.000000 0.000000 
1 1 1   10    0   11 f   18.397   5.4236   4.4952   1.7324   4.4952   1.7324  ?   ?    18.397   5.4236  ?   ?  0.000000 0.000000 
1 1 1   10    0   12 o   7.8998   4.9381   0.7474   1.5569   0.7474   1.5569  ?   ?    7.8998   4.9381  ?   ?  0.000000 0.000000 
1 1 1   10    1    0 o  125.625   3.4669  159.165   8.7103  158.217   12.245  160.135   12.393  125.250   4.8881  126.000   4.9179 -0.7505493 6.933889 
1 1 1   10    1    1 o  128.887   2.5361  166.688   6.5299  161.678   8.9782  172.315   9.5144  126.842   3.5391  130.931   3.6334 -4.089012 5.072132 
1 1 1   10    1    2 o   42.084   1.7718   17.837   1.4830   16.763   2.1739   18.771   2.0281   40.888   2.6584   43.280   2.3430 -2.391987 3.543599 
1 1 1   10    1    3 o   37.771   1.9136   14.365   1.4396   13.626   2.1000   15.019   1.9773   36.845   2.8497   38.697   2.5549 -1.851616 3.827295 
1 1 1   10    1    4 o   31.416   2.2317   9.9216   1.4010   10.031   2.0291   9.8222   1.9366   31.578   3.2129   31.254   3.0981 0.3236885 4.463306 
1 1 1   10    1    5 o   20.640   3.2525   4.5550   1.4006   2.0553   2.0090   6.9188   1.9536   15.111   5.3275   26.170   3.7326 -11.05893 6.504951 
1 1 1   10    1    6 o   53.936   2.5509   0.0000   0.0000  ?   ?    29.328   2.7517  ?   ?    53.936   2.5509      ?      ? 
1 1 1   10    1    7 o   49.678   1.6438   24.831   1.6273   25.849   2.4242   23.995   2.1955   50.587   2.3960   48.768   2.2510 1.819698 3.287536 
1 1 1   10    1    8 o   39.455   1.8102   15.930   1.4172   14.269   2.0583   17.428   1.9542   37.438   2.7490   41.472   2.3560 -4.034393 3.620446 
1 1 1   10    1   10 o   21.576   2.8814   5.2431   1.2016   3.9325   1.7124   6.5146   1.6866   18.416   4.6465   24.737   3.4090 -6.321417 5.762894 
1 1 1   10    1   11 o   19.521   3.0765   4.4863   1.2136   6.1638   1.7989   3.0849   1.6442   23.317   3.8574   15.724   4.7938 7.593119 6.153051 
1 1 1   10    1   12 o   11.254   3.2179   1.1677   1.1376   0.7323   1.6746   1.5409   1.5502   10.614   4.5117   11.894   4.5896 -1.279303 6.435783 
1 1 1   10    2    0 o   81.980   1.7750   67.337   2.9097   65.779   4.0742   68.960   4.1569   81.011   2.5146   82.948   2.5057 -1.936455 3.549911 
1 1 1   10    2    1 o   80.899   1.7781   65.577   2.8762   63.824   4.0176   67.419   4.1195   79.791   2.5176   82.008   2.5117 -2.216957 3.556201 
1 1 1   10    2    2 o   25.932   2.5165   6.8165   1.2926   6.2036   1.9093   7.3351   1.7564   24.836   3.8437   27.028   3.2491 -2.192305 5.033005 
1 1 1   10    2    4 o   57.973   1.7161   33.741   1.9882   33.272   2.8570   34.181   2.7686   57.578   2.4809   58.368   2.3716 -0.7904205 3.432161 
1 1 1   10    2    5 o   39.168   2.0802   15.785   1.5893   13.450   2.4162   17.566   2.1100   36.524   3.3078   41.811   2.5232 -5.287941 4.160322 
1 1 1   10    2    6 o   36.875   2.0819   13.648   1.5297   15.207   2.2767   12.365   2.0653   38.782   2.9353   34.968   2.9531 3.813728 4.163749 
1 1 1   10    2    7 o   30.503   2.2131   9.5323   1.3388   8.2244   1.9088   10.798   1.8781   28.389   3.3619   32.617   2.8790 -4.227776 4.426222 
1 1 1   10    2    8 o   9.4957   2.9373  -0.6022   1.1137   0.5524   1.6135  -1.6531   1.5392   11.113   4.5519   7.8780   3.7136 3.235470 5.874601 
1 1 1   10    2   10 o   22.186   2.9608   5.5265   1.2642   5.8138   1.8419   5.2706   1.7383   22.729   4.2103   21.644   4.1641 1.084158 5.921679 
1 1 1   10    2   11 o   16.496   3.3486   3.3561   1.1679   3.9188   1.7082   2.8621   1.6004   17.777   4.7231   15.216   4.7481 2.560693 6.697131 
1 1 1   10    2   12 o   9.0542   2.8570  -0.0858   1.0540   0.2396   1.5306  -0.3793   1.4536   9.5811   4.1953   8.5273   3.8793 1.053835 5.713939 
1 1 1   10    3    0 o  200.592   4.4864  407.618   15.523  409.699   31.192  406.932   17.896  200.190   7.7905  200.995   4.4519 -0.8052979 8.972802 
1 1 1   10    3    1 o  150.111   2.9340  226.740   8.8047  223.008   12.239  230.743   12.676  148.841   4.1114  151.382   4.1868 -2.540558 5.867976 
1 1 1   10    3    2 o   21.767   3.1456   4.9829   1.3347   3.9972   1.9854   5.7957   1.8029   19.528   5.0479   24.007   3.7549 -4.479431 6.291299 
1 1 1   10    3    3 o   34.706   2.0625   12.063   1.4298   12.858   2.0795   11.351   1.9692   35.788   2.9053   33.624   2.9282 2.164497 4.124979 
1 1 1   10    3    6 o   50.584   2.6582   25.830   2.6893   25.830   2.6893  ?   ?    50.584   2.6582  ?   ?       ?      ? 
1 1 1   10    3    7 o   45.378   1.7059   20.806   1.5477   21.468   2.2224   20.183   2.1566   46.079   2.4115   44.678   2.4135 1.401203 3.411806 
1 1 1   10    3    8 o   20.933   2.9331   4.4858   1.1958   6.1993   1.8687   3.2974   1.5562   24.459   3.8200   17.407   4.4521 7.052475 5.866266 
1 1 1   10    3   10 o   34.685   2.0484   12.751   1.4036   11.520   2.0823   13.776   1.9003   32.982   3.1568   36.388   2.6111 -3.406765 4.096714 
1 1 1   10    3   11 o   23.824   2.7168   6.5025   1.2524   5.9294   1.8301   7.0072   1.7175   22.427   4.2348   25.222   3.4047 -2.795057 5.433693 
1 1 1   10    3   12 f   10.319   3.0025   0.4620   1.0931  -0.9203   1.5638   1.7827   1.5286   8.2095   3.8408   12.428   4.6159 -4.218572 6.004906 
1 1 1   10    4    0 o   97.100   2.2939   96.005   3.9407   91.749   7.5349   97.607   4.6235   95.506   3.9447   98.694   2.3423 -3.188248 4.587733 
1 1 1   10    4    1 o  132.673   3.1969  175.167   7.8655  183.436   14.210  171.513   9.4444  134.714   5.2740  130.633   3.6149 4.081558 6.393896 
1 1 1   10    4    2 o   43.674   2.0336   19.884   1.5717   17.514   2.9378   20.834   1.8603   41.744   3.5189   45.605   2.0396 -3.861568 4.067232 
1 1 1   10    4    3 o   47.643   1.7974   22.810   1.7090   21.314   2.4331   24.268   2.4012   46.092   2.6393   49.194   2.4405 -3.101349 3.594758 
1 1 1   10    4    4 f   79.789   2.5017   0.0000   0.0000  ?   ?    63.910   3.9922  ?   ?    79.789   2.5017      ?      ? 
1 1 1   10    4    5 o   84.005   2.5314   72.890   3.8544   67.520   7.0181   75.210   4.6123   81.543   4.3033   86.467   2.6671 -4.924110 5.062777 
1 1 1   10    4    6 o   39.261   2.0709   15.235   1.6044   19.186   2.4784   12.384   2.1050   43.554   2.8452   34.968   3.0099 8.585129 4.141859 
1 1 1   10    4    7 o   30.483   2.1783   9.4790   1.3233   9.4216   1.9514   9.5280   1.8006   30.372   3.2125   30.594   2.9428 -0.2224655 4.356619 
1 1 1   10    4    8 o   40.891   2.7720   17.061   2.2670   17.061   2.2670  ?   ?    40.891   2.7720  ?   ?       ?      ? 
1 1 1   10    4    9 o   34.242   2.5169   0.0000   0.0000  ?   ?    12.022   1.7237  ?   ?    34.242   2.5169      ?      ? 
1 1 1   10    4   10 o   32.307   2.0222   10.999   1.3024   9.9873   1.8353   12.025   1.8486   30.736   2.9856   33.877   2.7284 -3.140972 4.044491 
1 1 1   10    4   11 o   10.788   3.1323   0.6994   1.1436  -0.3723   1.6867   1.6110   1.5558   9.2893   4.2120   12.287   4.6373 -2.997837 6.264643 
1 1 1   10    4   12 o   33.491   2.5674   0.0000   0.0000  ?   ?    11.984   1.7197  ?   ?    33.491   2.5674      ?      ? 
1 1 1   10    5    0 o  108.547   2.5019  120.228   4.8269  114.369   9.1502  122.487   5.6818  106.562   4.2934  110.532   2.5702 -3.970070 5.003883 
1 1 1   10    5    1 o   46.804   1.8403   23.280   1.5647   18.597   2.7175   25.602   1.9138   43.043   3.1567   50.564   1.8925 -7.521164 3.680554 
1 1 1   10    5    2 o   93.439   2.2449   88.465   3.7066   86.024   7.1326   89.368   4.3384   92.451   3.8575   94.426   2.2972 -1.975060 4.489705 
1 1 1   10    5    3 o  134.690   3.0523  184.236   7.2123  180.559   14.052  185.551   8.4037  133.477   5.2637  135.902   3.0918 -2.424927 6.104586 
1 1 1   10    5    4 o  119.265   3.3890   0.0000   0.0000  ?   ?   143.283   8.0838  ?   ?   119.265   3.3890      ?      ? 
1 1 1   10    5    5 o   55.651   2.3026   0.0000   0.0000  ?   ?    31.120   2.5628  ?   ?    55.651   2.3026      ?      ? 
1 1 1   10    5    6 o   55.330   2.0454   30.797   2.2332   29.831   2.9094   32.182   3.4843   54.330   2.6776   56.331   3.0927 -2.001156 4.090767 
1 1 1   10    5    7 o   35.226   2.0695   12.683   1.4466   12.374   2.1704   12.930   1.9405   34.793   3.1190   35.659   2.7210 -0.8658829 4.139041 
1 1 1   10    5    8 o   48.958   2.5535   24.424   2.5002   24.424   2.5002  ?   ?    48.958   2.5535  ?   ?       ?      ? 
1 1 1   10    5    9 o   36.610   2.4813   0.0000   0.0000  ?   ?    13.764   1.8168  ?   ?    36.610   2.4813      ?      ? 
1 1 1   10    5   10 o   32.283   1.9474   10.990   1.2480   9.4289   1.7505   12.603   1.7797   29.838   2.9334   34.727   2.5623 -4.889069 3.894887 
1 1 1   10    5   11 o   17.031   3.1827   3.6000   1.1166   2.8979   1.6285   4.2230   1.5340   15.241   4.7965   18.822   4.1847 -3.581619 6.365393 
1 1 1   10    5   12 o   12.137   3.1695   1.5716   1.0411   2.4233   1.5606   0.8887   1.3974   13.882   4.7096   10.392   4.2429 3.490058 6.338982 
1 1 1   10    6    0 o   40.447   2.0793   16.021   1.6182   17.833   2.7460   15.057   2.0030   42.142   3.2580   38.752   2.5844 3.389179 4.158587 
1 1 1   10    6    1 o   88.448   2.1699   78.775   3.3654   77.979   6.5849   79.056   3.9155   88.067   3.7386   88.830   2.2039 -0.7629166 4.339835 
1 1 1   10    6    2 o   74.479   1.9666   57.356   2.6469   51.646   4.8118   59.833   3.1695   71.681   3.3564   77.278   2.0507 -5.596519 3.933284 
1 1 1   10    6    3 o   63.701   1.9117   41.911   2.1910   37.999   4.0196   43.564   2.6134   61.469   3.2697   65.934   1.9818 -4.465397 3.823394 
1 1 1   10    6    4 o   66.994   1.8563   47.293   2.3229   38.216   3.8433   52.518   2.9158   61.618   3.1186   72.371   2.0145 -10.75300 3.712670 
1 1 1   10    6    5 o   96.854   4.0719   95.401   7.8876   95.401   7.8876  ?   ?    96.854   4.0719  ?   ?       ?      ? 
1 1 1   10    6    6 o   46.966   2.6943   22.303   2.5308   22.303   2.5308  ?   ?    46.966   2.6943  ?   ?       ?      ? 
1 1 1   10    6    7 o   12.566   3.5146   0.9599   1.3007   1.5488   2.0178   0.5413   1.7013   13.808   5.2606   11.324   4.6622 2.483585 7.029176 
1 1 1   10    6    8 o   27.837   2.3868   8.0342   1.3206   7.9813   1.9749   8.0770   1.7761   27.698   3.5651   27.976   3.1744 -0.2781105 4.773505 
1 1 1   10    6    9 o   33.400   2.0853   11.796   1.3710   9.8959   1.9934   13.501   1.8886   30.663   3.2505   36.136   2.6132 -5.473251 4.170679 
1 1 1   10    6   10 o   13.957   3.4383   2.1610   1.2368   1.1433   1.8827   2.9336   1.6404   12.161   4.9383   15.752   4.7855 -3.591018 6.876630 
1 1 1   10    6   11 f   12.102   3.2403   1.5092   1.1414   0.4946   1.6942   2.3525   1.5446   10.376   4.4772   13.829   4.6854 -3.453285 6.480640 
1 1 1   10    6   12 o   22.637   2.6234   6.0129   1.1439   5.7759   1.7314   6.1965   1.5239   21.781   4.1244   23.493   3.2433 -1.711893 5.246882 
1 1 1   10    7    0 f   91.950   2.1941   87.942   3.6703   77.205   6.5478   92.861   4.4320   87.633   3.7359   96.267   2.3019 -8.633980 4.388144 
1 1 1   10    7    1 o   19.735   3.5639   4.0486   1.2899   3.9546   2.5417   4.0812   1.4970   19.669   5.9532   19.800   3.9196 -0.1313457 7.127734 
1 1 1   10    7    2 o  196.685   4.6375  400.459   17.663  368.853   28.128  421.037   22.696  189.644   7.4161  203.726   5.5703 -14.08240 9.275029 
1 1 1   10    7    3 o  121.614   2.7974  150.495   5.9720  146.675   11.607  151.871   6.9646  120.283   4.8249  122.944   2.8324 -2.660980 5.594852 
1 1 1   10    7    4 f   88.020   2.1816   80.178   3.4576   72.935   6.3373   83.247   4.1257   84.971   3.7291   91.069   2.2651 -6.098152 4.363159 
1 1 1   10    7    5 o   80.757   2.1984   67.209   3.4340   60.496   5.4492   71.632   4.4227   77.218   3.5285   84.296   2.6233 -7.078575 4.396805 
1 1 1   10    7    6 o   40.942   2.7737   17.030   2.2613   15.565   3.0319   18.867   3.3946   38.983   3.8888   42.901   3.9563 -3.918194 5.547481 
1 1 1   10    7    8 o   17.110   4.5138   0.0000   0.0000  ?   ?    3.2399   1.5671  ?   ?    17.110   4.5138      ?      ? 
1 1 1   10    7    9 o   18.648   3.1620   4.3993   1.3432   1.0899   2.1933   6.3854   1.6991   12.811   5.2872   24.484   3.4698 -11.67318 6.324065 
1 1 1   10    7   10 o   18.029   3.5293   3.9238   1.3024   3.8273   2.0758   3.9864   1.6726   17.645   5.3878   18.412   4.5602 -0.7671051 7.058567 
1 1 1   10    7   11 o   9.1933   2.9196  -0.3397   1.1088   0.7009   1.7621  -1.0218   1.4267   10.707   4.5919   7.6794   3.6069 3.027750 5.839145 
1 1 1   10    7   12 o   14.737   3.3350   2.9959   1.1831   1.8746   1.7465   3.9468   1.6083   12.277   4.8402   17.196   4.5893 -4.919262 6.670012 
1 1 1   10    8    0 o   51.045   2.1317   26.742   2.0715   24.102   3.4162   28.277   2.6050   48.977   3.4875   53.113   2.4523 -4.135704 4.263431 
1 1 1   10    8    1 o   19.069   3.7266   3.6655   1.3097   3.8433   2.7191   3.6118   1.4945   19.568   6.2029   18.569   4.1321 0.9986076 7.453231 
1 1 1   10    8    2 o   66.005   1.9495   44.381   2.2431   42.393   4.3879   45.084   2.6099   64.928   3.3790   67.082   1.9453 -2.153503 3.898968 
1 1 1   10    8    3 f   47.707   2.0923   23.382   1.7465   21.847   3.3760   23.943   2.0407   46.548   3.6263   48.865   2.0881 -2.316612 4.184556 
1 1 1   10    8    4 f   78.359   2.0411   63.428   2.8816   58.051   5.2852   65.702   3.4375   75.812   3.4858   80.906   2.1244 -5.094490 4.082102 
1 1 1   10    8    5 o   25.909   3.0769   6.5015   1.3803   8.1042   2.7639   5.9690   1.5933   27.561   5.2041   24.256   3.2842 3.304842 6.153793 
1 1 1   10    8    6 o   28.356   2.6328   7.3335   1.4025   11.291   2.5814   5.6757   1.6706   33.154   3.8930   23.559   3.5457 9.595024 5.265693 
1 1 1   10    8    7 o   53.858   2.2247   29.091   2.3556   32.924   3.7690   26.634   3.0177   56.637   3.3273   51.079   2.9539 5.558170 4.449317 
1 1 1   10    8    8 o   41.651   2.4102   0.0000   0.0000  ?   ?    17.705   2.0078  ?   ?    41.651   2.4102      ?      ? 
1 1 1   10    8    9 o   11.173   3.2372   0.5416   1.2635  -1.7874   2.2474   1.6178   1.5278   9.6367   4.5265   12.709   4.6290 -3.072180 6.474332 
1 1 1   10    8   10 o   37.909   1.9082   15.187   1.4348   15.746   2.1871   14.764   1.9012   38.394   2.8482   37.423   2.5401 0.9711533 3.816337 
1 1 1   10    8   11 o   13.409   3.3106   2.2900   1.1426   1.3729   1.8433   2.8623   1.4560   11.823   4.8578   14.994   4.4993 -3.170991 6.621278 
1 1 1   10    9    0 o   93.194   1.9935   87.110   3.7148   85.146   5.1900   89.174   5.3194   92.117   2.8170   94.270   2.8213 -2.153053 3.986944 
1 1 1   10    9    1 o   52.573   1.7724   27.713   1.8633   27.041   2.6129   28.408   2.6578   51.925   2.5160   53.222   2.4969 -1.297443 3.544737 
1 1 1   10    9    2 o  173.694   3.4039  304.863   11.800  293.660   16.073  317.959   17.379  170.286   4.7195  177.102   4.9064 -6.815460 6.807836 
1 1 1   10    9    3 o   97.676   2.1022   95.264   4.0851   89.372   5.4488  102.826   6.1733   94.270   2.8900  101.083   3.0536 -6.813698 4.204343 
1 1 1   10    9    4 o   81.112   1.9173   65.999   3.1035   62.246   4.2217   70.413   4.5780   78.619   2.6849   83.605   2.7379 -4.986679 3.834656 
1 1 1   10    9    5 o   67.078   1.9786   46.837   2.3448   42.641   4.4281   48.472   2.7641   64.738   3.4200   69.417   1.9909 -4.678833 3.957298 
1 1 1   10    9    6 o   62.661   2.4514   39.717   3.0198   37.349   3.8804   43.353   4.8087   60.441   3.2101   64.881   3.7058 -4.440235 4.902802 
1 1 1   10    9    7 o   47.368   1.8748   24.169   1.6652   17.966   2.6389   28.273   2.1466   41.847   3.1530   52.889   2.0294 -11.04149 3.749649 
1 1 1   10    9    8 o   35.453   2.1975   13.466   1.4870   9.1966   2.1376   17.470   2.0699   29.600   3.6109   41.306   2.5055 -11.70648 4.395000 
1 1 1   10    9    9 o   10.877   3.2116   0.5997   1.1533  -0.1079   1.9682   0.9697   1.4233   10.653   4.7058   11.101   4.3717 -0.4481611 6.423114 
1 1 1   10    9   10 o   22.832   3.1248   6.3813   1.3602   5.2920   2.1039   7.1637   1.7830   20.295   5.1681   25.370   3.5140 -5.074837 6.249617 
1 1 1   10    9   11 o   21.532   3.1711   6.0297   1.3024   4.5525   2.1013   6.9513   1.6596   18.174   5.3953   24.891   3.3338 -6.717272 6.342170 
1 1 1   10   10    0 o  131.558   2.6083  174.113   6.8613  176.363   9.8315  171.977   9.5802  132.380   3.7133  130.735   3.6640 1.645416 5.216662 
1 1 1   10   10    1 o  100.802   2.1181  101.494   4.2537   95.824   5.7173  108.523   6.3660   97.677   2.9266  103.927   3.0627 -6.249580 4.236209 
1 1 1   10   10    2 o   66.055   1.8416   43.478   2.4235   39.291   3.2686   48.590   3.6116   62.549   2.6128   69.560   2.5960 -7.010841 3.683223 
1 1 1   10   10    3 o  110.491   2.3037  122.609   5.0771  116.848   6.8816  129.490   7.5213  107.670   3.1957  113.311   3.3189 -5.640289 4.607309 
1 1 1   10   10    4 o   70.929   2.2610   50.492   3.0432   49.575   3.7375   52.295   5.2419   70.113   2.6654   71.746   3.6531 -1.633362 4.522100 
1 1 1   10   10    5 o   51.453   1.9182   26.827   1.9704   25.426   2.8165   28.170   2.7576   50.113   2.8102   52.793   2.6117 -2.679466 3.836389 
1 1 1   10   10    6 o   57.346   3.4049   33.822   3.9051   33.822   3.9051  ?   ?    57.346   3.4049  ?   ?       ?      ? 
1 1 1   10   10    7 o   52.295   2.4273   0.0000   0.0000  ?   ?    27.851   2.5387  ?   ?    52.295   2.4273      ?      ? 
1 1 1   10   10    8 o   32.190   2.5569   11.327   1.3891   10.242   2.7726   11.691   1.6050   30.617   4.5278   33.763   2.3769 -3.145988 5.113757 
1 1 1   10   10    9 o   10.869   3.3582   0.3163   1.2995  -0.8312   2.5832   0.7051   1.5036   11.092   5.0892   10.646   4.3829 0.4467459 6.716324 
1 1 1   10   10   10 o   10.255   3.1795   0.2660   1.2211  -0.3760   2.1263   0.5818   1.4916   10.313   4.6916   10.197   4.2924 0.1157866 6.358957 
1 1 1   10   10   11 o   39.394   1.9848   17.004   1.5386   14.693   2.2644   18.985   2.0971   36.550   3.0976   42.238   2.4825 -5.688217 3.969643 
1 1 1   10   11    0 o  130.365   2.6015  170.713   6.7731  164.701   9.2780  177.572   9.9103  127.925   3.6264  132.805   3.7312 -4.879761 5.203075 
1 1 1   10   11    1 o   49.089   1.9085   24.249   1.8680   23.534   2.7268   24.880   2.5641   48.397   2.8171   49.781   2.5754 -1.384186 3.816922 
1 1 1   10   11    2 o  144.174   2.8565  210.060   8.2331  205.363   11.442  215.103   11.856  142.514   4.0144  145.835   4.0647 -3.320374 5.712937 
1 1 1   10   11    3 o  140.511   2.8050  199.639   7.8626  190.562   10.665  210.448   11.638  137.065   3.8904  143.958   4.0421 -6.893097 5.610085 
1 1 1   10   11    4 o   83.418   2.3676   69.219   3.7171   66.471   4.5062   75.070   6.5756   81.086   2.7787   85.751   3.8341 -4.665146 4.735129 
1 1 1   10   11    5 o   56.191   2.5822   32.294   2.8849   31.841   3.8649   32.863   4.3353   55.816   3.4622   56.567   3.8320 -0.7507553 5.164387 
1 1 1   10   11    6 o   43.965   3.0604   21.543   2.2086   17.663   4.4652   22.800   2.5412   40.586   5.5010   47.344   2.6838 -6.757820 6.120712 
1 1 1   10   11    7 o   37.172   2.4042   13.515   1.7180   11.470   2.1042   17.604   2.9756   33.302   3.1593   41.043   3.6250 -7.740593 4.808487 
1 1 1   10   11    8 o   24.943   3.0795   7.0016   1.4852   5.9678   2.1343   7.9721   2.0681   22.694   4.8448   27.192   3.8027 -4.497416 6.158984 
1 1 1   10   11    9 o   10.677   3.3585   0.1107   1.1955  -0.0852   2.6921   0.1588   1.3342   12.078   5.4054   9.2748   3.9873 2.803558 6.716901 
1 1 1   10   11   10 o   13.601   3.4957   2.2476   1.2202   2.2002   1.9334   2.2790   1.5730   13.564   5.1548   13.638   4.7230 -0.7315922E-01 6.991362 
1 1 1   10   11   11 o   23.299   3.1245   6.5627   1.3879   7.7816   2.1699   5.7189   1.8055   25.050   4.4943   21.549   4.3418 3.501356 6.248949 
1 1 1   10   12    0 o   99.656   2.1080   99.825   4.2012   98.799   5.9044  100.877   5.9792   99.137   2.9779  100.174   2.9844 -1.036339 4.215976 
1 1 1   10   12    1 o   49.770   1.9086   24.900   1.8932   22.249   2.6470   27.677   2.7087   47.047   2.8131   52.494   2.5800 -5.447166 3.817115 
1 1 1   10   12    2 o   41.639   2.2129   17.503   1.8384   17.040   2.6727   17.919   2.5328   41.102   3.2513   42.175   3.0028 -1.072777 4.425782 
1 1 1   10   12    3 o   41.983   2.1763   17.598   1.8144   19.826   2.7751   15.935   2.3979   44.265   3.1346   39.701   3.0199 4.564339 4.352674 
1 1 1   10   12    4 o   42.847   3.0414   18.781   2.5991   17.257   3.5307   20.584   3.8402   40.957   4.3103   44.736   4.2920 -3.778816 6.082742 
1 1 1   10   12    5 o   36.114   2.4414   13.509   1.7390   10.962   2.4527   16.083   2.4660   32.572   3.7650   39.656   3.1092 -7.084061 4.882874 
1 1 1   10   12    6 o   37.088   4.2507   17.003   2.7591   9.3203   4.3353   22.233   3.5771   27.940   7.5704   46.237   3.8683 -18.29705 8.501462 
1 1 1   10   12    7 o   28.783   2.8087   8.7554   1.6100   9.8818   2.3300   7.7262   2.2272   30.617   3.8051   26.949   4.1323 3.668409 5.617381 
1 1 1   10   12    8 o   47.631   1.9281   23.638   1.8306   23.167   2.6830   24.047   2.5041   47.103   2.8480   48.159   2.5998 -1.056450 3.856174 
1 1 1   10   12    9 o   14.513   3.5653   2.5699   1.2714   2.3496   1.8164   2.7815   1.7802   14.043   5.0540   14.983   5.0301 -0.9404173 7.130584 
1 1 1   10   12   10 o   20.757   3.5993   5.8591   1.3667   5.3162   2.8530   6.0208   1.5570   18.400   6.3619   23.113   3.3682 -4.712755 7.198510 
1 1 1   10   13    0 o   20.261   3.7547   4.3607   1.5474   3.7383   2.2743   4.8972   2.1114   18.988   5.6072   21.534   4.9951 -2.546434 7.509420 
1 1 1   10   13    1 o   23.691   3.4547   5.8574   1.5817   7.0548   2.3514   4.8679   2.1375   25.952   4.7032   21.431   5.0616 4.520746 6.909404 
1 1 1   10   13    2 o   55.793   1.9401   31.421   2.1611   30.468   3.1196   32.301   2.9966   54.963   2.8379   56.624   2.6461 -1.660374 3.880134 
1 1 1   10   13    3 o   57.447   2.4978   0.0000   0.0000  ?   ?    33.303   2.8698  ?   ?    57.447   2.4978      ?      ? 
1 1 1   10   13    4 o   17.005   4.2671   2.2545   1.6358   4.3136   3.2770   1.5711   1.8879   20.278   6.8246   13.733   5.1240 6.544436 8.534118 
1 1 1   10   13    5 o   30.229   4.2364   10.926   2.3336   7.7391   4.0103   12.557   2.8694   25.731   7.3973   34.726   4.1315 -8.994986 8.472845 
1 1 1   10   13    6 o   33.898   2.4506   12.015   1.6487   10.540   2.3591   13.423   2.3050   31.757   3.7144   36.041   3.1978 -4.284002 4.901298 
1 1 1   10   13    7 o   75.873   2.6181   0.0000   0.0000  ?   ?    59.405   3.9729  ?   ?    75.873   2.6181      ?      ? 
1 1 1   10   13    8 o   15.094   3.6470   2.6643   1.3470   2.0226   2.0241   3.1745   1.8047   13.910   5.2778   16.278   5.0347 -2.367863 7.294047 
1 1 1   10   13    9 o   30.685   2.4714   10.431   1.5062   10.357   2.2547   10.492   2.0241   30.398   3.7086   30.971   3.2677 -0.5733509 4.942796 
1 1 1   10   13   10 o   13.096   3.5953   2.0185   1.3439   2.3277   2.0043   1.7660   1.8113   13.660   5.2318   12.532   4.9328 1.128086 7.190575 
1 1 1   10   14    0 o   73.804   1.8424   54.761   2.7194   54.733   3.8631   54.788   3.8287   73.784   2.6178   73.825   2.5931 -0.4100800E-01 3.684742 
1 1 1   10   14    1 o   58.578   1.8432   34.633   2.1539   32.371   3.0802   36.797   3.0132   56.685   2.7169   60.471   2.4914 -3.786575 3.686320 
1 1 1   10   14    2 o   56.541   1.8855   32.236   2.1231   28.349   2.9420   36.461   3.0670   52.965   2.7774   60.116   2.5509 -7.151394 3.771027 
1 1 1   10   14    3 o   72.840   2.7008   53.892   3.9093   50.934   5.1893   57.773   5.9444   70.609   3.6747   75.072   3.9591 -4.463249 5.401664 
1 1 1   10   14    4 f   30.313   4.3130   10.432   2.4420   9.2616   4.1063   11.072   3.0375   28.192   7.2445   32.435   4.6825 -4.242094 8.626008 
1 1 1   10   14    5 o   43.632   2.1332   19.483   1.8613   19.846   2.6543   19.132   2.6109   44.033   3.0140   43.231   3.0197 0.8013802 4.266494 
1 1 1   10   14    6 o   55.623   1.9075   31.808   2.1177   30.512   3.0510   33.013   2.9417   54.472   2.8005   56.774   2.5908 -2.301254 3.815073 
1 1 1   10   14    7 o   48.132   1.9728   23.958   1.8913   26.601   2.8300   21.825   2.5425   50.503   2.8018   45.761   2.7780 4.741917 3.945527 
1 1 1   10   14    8 f   50.537   1.8785   26.752   1.8941   24.896   2.6950   28.563   2.6625   48.710   2.7664   52.365   2.5422 -3.655930 3.757099 
1 1 1   10   14    9 o   23.186   3.3202   6.6491   1.5094   7.8653   2.1281   5.4181   2.1411   26.010   4.0909   20.361   5.2307 5.649565 6.640430 
1 1 1   10   14   10 o   48.248   2.9440   27.740   2.7979   31.099   3.8587   24.016   4.0630   52.138   3.7005   44.357   4.5798 7.781113 5.887954 
1 1 1   10   15    0 o   38.442   2.3376   14.962   1.7887   14.781   2.6532   15.113   2.4218   38.206   3.4722   38.678   3.1307 -0.4722977 4.675228 
1 1 1   10   15    1 o   29.083   2.7339   8.6325   1.5883   8.5168   2.2930   8.7391   2.2023   28.880   3.9697   29.286   3.7599 -0.4056187 5.467721 
1 1 1   10   15    2 o   37.836   3.3356   14.974   2.4312   15.484   3.0870   14.141   3.9454   38.878   3.9701   36.794   5.3614 2.083828 6.671263 
1 1 1   10   15    3 f   18.944   4.7375   3.4690   2.2253   4.6261   3.4750   2.6646   2.8973   20.778   7.0278   17.111   6.3550 3.667786 9.475032 
1 1 1   10   15    4 o   26.304   3.3361   7.5227   1.6682   4.6113   2.3039   10.731   2.4186   20.386   5.5166   32.221   3.7531 -11.83453 6.672271 
1 1 1   10   15    5 o   29.942   2.5856   9.3598   1.5451   8.6007   2.1651   10.148   2.2057   28.663   3.7769   31.222   3.5323 -2.558817 5.171269 
1 1 1   10   15    6 o   15.673   3.6667   2.5774   1.4388   4.0143   2.0161   1.0861   2.0540   18.626   5.2101   12.721   5.1608 5.904739 7.333462 
1 1 1   10   15    7 o   32.725   2.4063   11.327   1.5627   10.585   2.0619   12.327   2.3954   31.561   3.2666   33.888   3.5342 -2.327734 4.812631 
1 1 1   10   15    8 f   16.163   3.7723   3.4161   1.4783   2.3049   2.1605   4.3944   2.0272   13.984   5.4137   18.341   5.2549 -4.356696 7.544689 
1 1 1   10   15    9 o   14.277   3.4901   2.2935   1.3856   4.5148   2.0150   0.3015   1.9083   18.181   5.2490   10.373   4.6013 7.807871 6.980201 
1 1 1   10   15   10 o   20.722   3.5877   5.9881   1.4602   6.1521   2.2751   5.8732   1.9041   20.435   5.4605   21.009   4.6550 -0.5739975 7.175426 
1 1 1   10   16    0 o   82.472   1.9685   68.746   3.2462   69.025   4.6446   68.479   4.5388   82.628   2.8106   82.317   2.7569 0.3106384 3.936947 
1 1 1   10   16    2 o   10.930   3.4472  -0.5103   1.4464  -0.1371   1.7299  -1.3773   2.6367   10.389   4.5042   11.470   5.2198 -1.080491 6.894466 
1 1 1   10   16    3 o   31.833   2.8332   10.669   1.7641   13.108   2.4915   8.2158   2.4982   35.677   3.4917   27.990   4.4627 7.687883 5.666311 
1 1 1   10   16    4 o   13.707   3.8022   1.3420   1.5477   0.5905   2.2462   2.0214   2.1356   12.632   5.2900   14.782   5.4629 -2.150613 7.604439 
1 1 1   10   16    5 o   15.932   3.7538   2.5677   1.5494   0.6136   2.2853   4.2300   2.1078   12.611   5.3110   19.254   5.3063 -6.643494 7.507537 
1 1 1   10   16    6 o   41.260   2.1173   18.002   1.7277   16.592   2.5736   19.159   2.3310   39.606   3.2490   42.914   2.7159 -3.308285 4.234626 
1 1 1   10   16    7 o   20.023   3.7232   4.8739   1.5153   5.5093   2.2077   4.3080   2.0835   21.297   5.2172   18.748   5.3133 2.549576 7.446498 
1 1 1   10   16    8 o   23.030   3.4477   6.6072   1.5387   5.9647   2.2211   7.2001   2.1337   21.601   5.1968   24.458   4.5321 -2.857506 6.895375 
1 1 1   10   16    9 o   18.132   4.3013   4.3398   1.8753   7.4761   3.0802   2.4924   2.3640   22.143   6.5211   14.120   5.6108 8.022799 8.602635 
1 1 1   10   17    1 o   36.989   2.3522   13.949   1.7380   13.314   2.3867   14.666   2.5358   36.100   3.3058   37.878   3.3473 -1.778290 4.704494 
1 1 1   10   17    2 o   57.621   1.8567   33.755   2.1393   33.212   2.9929   34.322   3.0591   57.150   2.6185   58.092   2.6330 -0.9423256 3.713345 
1 1 1   10   17    3 o   50.051   1.9415   25.533   1.9429   26.458   2.7782   24.648   2.7181   50.945   2.7267   49.158   2.7646 1.786366 3.883081 
1 1 1   10   17    4 o   57.474   1.8524   33.693   2.1234   30.412   2.9148   37.404   3.0997   54.475   2.6754   60.473   2.5628 -5.998665 3.704815 
1 1 1   10   17    5 o   13.174   3.6911   1.4203   1.4454   1.5323   2.0093   1.3001   2.0808   13.311   5.2068   13.036   5.2332 0.2749214 7.382280 
1 1 1   10   17    6 o   12.399   3.6702   0.9381   1.5192   1.0184   2.0157   0.8325   2.3114   12.275   5.0674   12.522   5.3107 -0.2475748 7.340457 
1 1 1   10   17    7 o   12.606   3.4631   1.1497   1.4245   3.2135   2.0109  -0.9288   2.0181   15.745   5.3461   9.4674   4.4036 6.277866 6.926251 
1 1 1   10   17    8 o   16.682   4.6011   4.3864   2.2265   4.6509   2.8431   3.9670   3.5802   17.335   6.3147   16.029   6.6936 1.305817 9.202187 
1 1 1   10   17    9 o   19.968   3.7421   5.4851   1.5721   7.2966   2.2982   3.8917   2.1554   23.488   5.0377   16.448   5.5348 7.040108 7.484149 
1 1 1   10   18    0 o   47.383   2.0043   22.686   1.8920   20.252   2.5632   25.601   2.8043   44.599   2.8737   50.168   2.7949 -5.568932 4.008677 
1 1 1   10   18    1 o   76.577   1.9111   59.665   2.9264   58.295   4.0905   61.101   4.1882   75.677   2.7026   77.477   2.7028 -1.800217 3.822248 
1 1 1   10   18    2 o   64.564   1.8467   42.334   2.3822   39.886   3.2954   45.012   3.4475   62.604   2.6320   66.523   2.5912 -3.919079 3.693437 
1 1 1   10   18    3 o   55.639   2.2298   30.769   2.3784   27.962   2.9177   36.328   4.1063   52.196   2.7950   59.083   3.4750 -6.886406 4.459553 
1 1 1   10   18    4 o   22.121   3.6488   5.6147   1.5888   5.0178   2.2209   6.2404   2.2737   20.820   5.3148   23.422   5.0008 -2.601980 7.297640 
1 1 1   10   18    5 o   13.237   3.7265   1.3305   1.5253   2.2925   2.1465   0.3492   2.1678   14.761   5.4724   11.714   5.0597 3.047459 7.453052 
1 1 1   10   18    6 o   55.115   1.9271   31.236   2.1041   26.849   2.7673   37.248   3.2394   50.607   2.7341   59.624   2.7165 -9.017818 3.854217 
1 1 1   10   18    7 o   15.911   4.5594   2.7822   2.2798   0.9769   2.9347   5.5297   3.6205   13.006   5.7457   18.816   7.0809 -5.810010 9.118826 
1 1 1   10   18    8 o   17.081   3.6065   4.0074   1.5114   1.6844   2.2825   5.8211   2.0169   12.830   5.3502   21.333   4.8376 -8.503441 7.212962 
1 1 1   10   19    0 o   61.673   1.8459   38.603   2.2751   37.219   3.1458   40.122   3.2945   60.519   2.5990   62.826   2.6219 -2.307178 3.691729 
1 1 1   10   19    1 o   40.026   2.1783   16.412   1.7411   15.206   2.4221   17.701   2.5046   38.484   3.1469   41.567   3.0127 -3.082939 4.356512 
1 1 1   10   19    2 o   19.313   3.9133   4.2135   1.6049   3.4224   2.2354   5.0551   2.3054   17.557   5.6303   21.068   5.4365 -3.511152 7.826602 
1 1 1   10   19    3 o   40.721   2.4454   17.158   1.9687   16.062   2.5653   18.727   3.0706   39.258   3.2672   42.185   3.6395 -2.926651 4.890814 
1 1 1   10   19    4 o   17.926   4.0424   3.8026   1.6410   4.6493   2.4384   3.1016   2.2187   19.491   5.8172   16.361   5.6147 3.130476 8.084878 
1 1 1   10   19    5 o   34.457   2.3556   12.675   1.6109   10.704   2.1867   15.014   2.3820   31.441   3.4775   37.473   3.1783 -6.031708 4.711154 
1 1 1   10   19    6 o   40.155   3.6525   19.762   2.7556   19.331   3.3853   20.609   4.7437   40.914   4.1371   39.396   6.0205 1.517727 7.304941 
1 1 1   10   19    7 o   8.3889   2.8905  -2.7725   1.5635  -1.9358   2.2679  -3.5304   2.1584   9.0092   4.3289   7.7686   3.8314 1.240676 5.780915 
1 1 1   10   19    8 o   11.440   3.4763   1.0166   1.4160   1.1862   2.1980   0.8964   1.8513   11.865   5.1096   11.015   4.7148 0.8498487 6.952501 
1 1 1   10   20    0 o   23.816   3.2710   6.1825   1.5217   5.4137   2.1890   6.9015   2.1168   22.025   5.0710   25.608   4.1332 -3.582991 6.542063 
1 1 1   10   20    1 o   9.2835   3.0824  -1.8691   1.4594  -2.4476   2.1222  -1.3501   2.0103   8.9587   4.2761   9.6082   4.4406 -0.6495523 6.164731 
1 1 1   10   20    2 o   14.449   3.7630   1.8563   1.5142   0.5306   2.1712   3.1117   2.1129   12.196   5.1585   16.702   5.4800 -4.505466 7.525996 
1 1 1   10   20    3 o   44.333   3.0596   21.274   2.3869   22.465   4.6478   20.847   2.7818   44.179   5.2602   44.488   3.1265 -0.3088531 6.119191 
1 1 1   10   20    4 o   44.716   2.1427   20.934   1.8885   16.545   2.5359   26.399   2.8298   39.351   3.2221   50.080   2.8253 -10.72855 4.285348 
1 1 1   10   20    5 o   12.180   4.0627  -1.2608   2.4359  -2.1116   3.0359   0.2771   4.0815   10.651   5.0913   13.709   6.3325 -3.057570 8.125345 
1 1 1   10   20    6 o   11.639   3.5824   0.5024   1.6270   1.8907   2.2863  -0.9221   2.3159   13.253   5.4217   10.025   4.6839 3.228106 7.164773 
1 1 1   10   20    7 o   10.494   3.6201  -3.4001   1.9449  -4.9251   2.2531   1.0586   3.8525   7.3532   3.6746   13.634   6.2384 -6.280869 7.240193 
1 1 1   10   21    0 o   31.505   2.5205   10.419   1.5824   9.6493   2.2695   11.147   2.2075   30.297   3.7454   32.714   3.3740 -2.416700 5.041031 
1 1 1   10   21    1 o   23.314   3.1810   6.0575   1.4420   5.5001   2.1348   6.5252   1.9556   21.921   4.9811   24.707   3.9575 -2.786474 6.361905 
1 1 1   10   21    2 o   35.223   2.4369   13.282   1.7036   11.663   2.4323   14.840   2.3868   32.946   3.6914   37.499   3.1825 -4.552422 4.873869 
1 1 1   10   21    3 o   27.726   4.3562   9.9622   2.0877   9.1656   4.3012   10.208   2.3878   24.974   7.7822   30.478   3.9172 -5.504011 8.712459 
1 1 1   10   21    4 o   16.194   4.4441   3.2616   2.2156   4.4714   2.6349   0.3410   4.0939   18.275   6.1196   14.112   6.4461 4.163629 8.888283 
1 1 1   10   21    5 o   17.128   4.1410   3.9624   1.7588   5.1384   2.4975   2.8053   2.4774   19.278   5.9146   14.978   5.7974 4.299372 8.282036 
1 1 1   10   21    6 o   11.070   3.4550   0.0965   1.6418  -2.4475   2.5959   1.7926   2.1196   9.3486   4.5225   12.792   5.2246 -3.443573 6.910100 
1 1 1   10   21    7 o   9.9169   4.8963  -3.6483   3.5493  -3.6483   3.5493  ?   ?    9.9169   4.8963  ?   ?       ?      ? 
1 1 1   10   22    0 o   16.581   4.0250   3.1616   1.6184   3.5626   2.3220   2.7827   2.2570   17.356   5.7447   15.807   5.6392 1.549563 8.050001 
1 1 1   10   22    1 o   18.574   3.9522   4.1762   1.6050   3.5363   2.3307   4.7532   2.2135   17.252   5.7555   19.896   5.4177 -2.643354 7.904312 
1 1 1   10   22    2 o   25.494   3.3687   7.6140   1.6742   6.9348   2.4151   8.2425   2.3231   23.917   5.1944   27.071   4.2907 -3.154606 6.737310 
1 1 1   10   22    3 o   13.190   4.3024  -2.1713   2.5815  -5.2357   3.2120   3.4193   4.3384   9.4628   4.6687   16.916   7.2282 -7.453450 8.604884 
1 1 1   10   22    4 f   10.170   3.3439  -1.1923   1.6862  -2.5803   2.4413   0.0738   2.3316   9.1578   4.4224   11.183   5.0169 -2.025041 6.687818 
1 1 1   10   22    5 o   18.572   4.6743   5.6876   2.1704   5.3348   4.2208   5.8144   2.5306   17.221   7.2335   19.924   5.9221 -2.702570 9.348573 
1 1 1   10   22    6 o   12.128   3.6360   1.3075   1.5649   0.2458   2.5101   1.9825   2.0015   11.284   5.1239   12.972   5.1602 -1.687689 7.271968 
1 1 1   10   23    0 o   32.563   2.7655   11.595   1.7957   12.070   2.4868   11.078   2.5959   33.389   3.7240   31.738   4.0895 1.650818 5.531077 
1 1 1   10   23    1 o   26.692   3.4883   8.4008   1.8064   6.8751   2.5457   9.9482   2.5636   23.617   5.4891   29.767   4.3062 -6.149780 6.976623 
1 1 1   10   23    2 o   9.6260   3.3977  -6.3399   2.5246  -6.0155   3.1594  -6.9129   4.1991   8.9233   4.4439   10.329   5.1409 -1.405354 6.795306 
1 1 1   10   23    3 o   21.197   4.8458   6.8816   2.3449   6.4209   3.9330   7.1357   2.9208   19.858   7.3985   22.537   6.2603 -2.678391 9.691684 
1 1 1   10   23    4 o   24.788   3.7278   7.9868   1.8556   5.0490   2.4542   11.907   2.8351   18.515   5.8956   31.061   4.5638 -12.54564 7.455595 
1 1 1   10   23    5 o   26.186   3.5101   8.9737   1.7612   5.7738   2.5219   12.020   2.4608   20.087   5.8958   32.286   3.8109 -12.19934 7.020235 
1 1 1   10   24    0 o   47.901   3.2700   27.454   2.9618   21.076   4.5395   32.182   3.9082   41.595   5.4567   54.207   3.6049 -12.61197 6.539989 
1 1 1   10   24    2 o   9.2046   3.1387  -2.4449   1.7238  -1.8477   2.4075  -3.0731   2.4692   9.5430   4.5549   8.8662   4.3196 0.6767912 6.277440 
1 1 1   10   24    3 o   9.2830   3.1229  -1.5496   1.5994  -1.1883   2.2497  -1.9188   2.2743   9.5349   4.4932   9.0311   4.3383 0.5037622 6.245780 
1 1 1   10   24    4 o   15.240   4.0564   3.1565   1.7257   2.2702   2.5986   3.8557   2.3081   13.921   5.7508   16.559   5.7225 -2.637725 8.112859 
1 1 1   10   25    0 f   16.130   4.1210   3.3658   1.7385   2.3743   2.3960   4.4683   2.5265   14.296   5.6587   17.965   5.9924 -3.668667 8.241938 
1 1 1   10   25    1 o   14.283   3.9994   2.5941   1.7081   3.0236   2.4206   2.1681   2.4107   14.946   5.7421   13.619   5.5687 1.326744 7.998866 
1 1 1   10   25    2 o   34.992   2.9601   14.530   2.0597   13.854   2.7492   15.395   3.1099   34.308   4.0067   35.676   4.3585 -1.368176 5.920286 
1 1 1   10   25    3 o   42.513   2.3266   20.222   1.9539   16.736   2.7331   23.865   2.7944   38.375   3.5611   46.651   2.9950 -8.276638 4.653113 
1 1 1   10   26    0 o   20.579   3.9138   5.9471   1.6698   4.9790   2.3964   6.8607   2.3280   18.490   5.8182   22.668   5.2365 -4.178251 7.827669 
1 1 1   10   26    1 o   15.301   4.0346   3.1873   1.6666   2.8461   2.4252   3.4926   2.2941   14.719   5.7280   15.883   5.6835 -1.164075 8.069172 
1 1 1   10   26    2 o   11.001   3.5893  -0.1451   1.8385  -0.8637   2.4767   0.7368   2.7438   10.103   4.7474   11.898   5.3846 -1.794763 7.178557 
1 1 1   10   27    0 o   18.450   4.0878   4.9958   1.6875   5.6190   2.4170   4.4031   2.3570   19.641   5.7742   17.260   5.7879 2.381601 8.175609 
1 1 1   11    0    0 o  107.653   3.1380  116.451   6.7436  116.451   6.7436  ?   ?   107.653   3.1380  ?   ?  0.000000 0.000000 
1 1 1   11    0    1 o   15.515   6.3693   3.3983   1.9431   3.3983   1.9431  ?   ?    15.515   6.3693  ?   ?  0.000000 0.000000 
1 1 1   11    0    2 o   17.190   6.2055   3.9489   1.9502   3.9489   1.9502  ?   ?    17.190   6.2055  ?   ?  0.000000 0.000000 
1 1 1   11    0    3 o   15.208   6.3453   3.3008   1.9193   3.3008   1.9193  ?   ?    15.208   6.3453  ?   ?  0.000000 0.000000 
1 1 1   11    0    5 o   14.498   6.7512   3.1823   2.1610   3.1823   2.1610  ?   ?    14.498   6.7512  ?   ?  0.000000 0.000000 
1 1 1   11    0    6 o   69.374   3.1338   48.984   4.3291   48.984   4.3291  ?   ?    69.374   3.1338  ?   ?  0.000000 0.000000 
1 1 1   11    0    7 o   35.789   2.9989   13.268   2.1175   13.268   2.1175  ?   ?    35.789   2.9989  ?   ?  0.000000 0.000000 
1 1 1   11    0    8 f   9.7368   5.6057   1.4194   1.7191   1.4194   1.7191  ?   ?    9.7368   5.6057  ?   ?  0.000000 0.000000 
1 1 1   11    0    9 o   8.6748   5.3249   0.9075   1.7402   0.9075   1.7402  ?   ?    8.6748   5.3249  ?   ?  0.000000 0.000000 
1 1 1   11    0   10 o   7.6501   4.9300   0.4686   1.6853   0.4686   1.6853  ?   ?    7.6501   4.9300  ?   ?  0.000000 0.000000 
1 1 1   11    0   11 o   10.631   5.7194   2.0421   1.6598   2.0421   1.6598  ?   ?    10.631   5.7194  ?   ?  0.000000 0.000000 
1 1 1   11    1    0 o  181.486   3.5280  332.554   12.787  322.303   17.517  344.247   18.708  178.533   4.9057  184.440   5.0716 -5.907410 7.055989 
1 1 1   11    1    1 o   67.402   1.7679   45.268   2.3695   48.436   3.5900   42.822   3.1540   69.470   2.5839   65.335   2.4137 4.134323 3.535887 
1 1 1   11    1    2 o   46.051   1.8131   21.310   1.6569   21.198   2.5007   21.398   2.2122   45.931   2.7223   46.172   2.3956 -0.2403946 3.626257 
1 1 1   11    1    3 f   16.092   3.6327   2.2702   1.3530   3.9753   2.1633   1.1747   1.7340   19.400   5.3872   12.784   4.8748 6.616581 7.265405 
1 1 1   11    1    6 o   58.879   2.9694   35.400   3.4967   35.400   3.4967  ?   ?    58.879   2.9694  ?   ?       ?      ? 
1 1 1   11    1    8 o   31.078   2.1060   10.147   1.3053   9.6676   1.8855   10.589   1.8089   30.306   3.1108   31.850   2.8398 -1.544071 4.212065 
1 1 1   11    1    9 o   31.609   2.0880   10.517   1.3155   11.049   1.9591   10.079   1.7752   32.288   3.0337   30.930   2.8697 1.357477 4.175943 
1 1 1   11    1   10 f   27.547   2.4166   8.5405   1.3235   8.1582   1.9446   8.8704   1.8066   26.778   3.6309   28.316   3.1900 -1.538139 4.833198 
1 1 1   11    1   11 o   18.660   3.2272   4.5375   1.2014   3.9687   1.7473   5.0475   1.6547   17.192   4.8636   20.127   4.2432 -2.934723 6.454393 
1 1 1   11    2    0 o  152.674   2.9850  234.922   9.1114  231.123   12.685  238.971   13.095  151.409   4.1891  153.939   4.2535 -2.529861 5.969969 
1 1 1   11    2    1 o   18.545   3.4316   3.2933   1.4048   5.9192   2.1243   1.2528   1.8727   23.795   4.6291   13.295   5.0672 10.49951 6.863265 
1 1 1   11    2    2 o   68.072   1.8000   46.394   2.4402   47.998   3.6476   45.095   3.2830   69.122   2.6385   67.021   2.4492 2.101746 3.600038 
1 1 1   11    2    3 o   13.596   3.7125   1.2239   1.4512   0.6191   2.1263   1.7513   1.9856   12.754   5.2249   14.438   5.2754 -1.683786 7.424953 
1 1 1   11    2    4 o   21.999   3.4221   5.1281   1.4460   5.4852   2.2692   4.8839   1.8764   22.586   5.1379   21.412   4.5218 1.174503 6.844293 
1 1 1   11    2    5 o   56.612   3.8153   0.0000   0.0000  ?   ?    32.894   4.3198  ?   ?    56.612   3.8153      ?      ? 
1 1 1   11    2    6 o   33.093   2.0997   11.193   1.3858   10.171   1.9479   12.239   1.9719   31.535   3.0885   34.651   2.8454 -3.115980 4.199389 
1 1 1   11    2    7 o   63.623   1.6852   41.252   2.1436   42.086   3.0839   40.472   2.9816   64.235   2.4005   63.010   2.3660 1.225491 3.370471 
1 1 1   11    2    8 o   43.587   1.7770   19.638   1.5483   19.188   2.1476   20.124   2.2343   43.080   2.4925   44.094   2.5335 -1.013725 3.554083 
1 1 1   11    2    9 o   13.467   3.4434   1.9438   1.2077   2.4003   1.6890   1.4663   1.7276   14.447   4.8996   12.487   4.8396 1.960539 6.886737 
1 1 1   11    2   10 o   30.388   3.2740   0.0000   0.0000  ?   ?    10.289   1.9898  ?   ?    30.388   3.2740      ?      ? 
1 1 1   11    2   11 o   28.040   2.3226   8.9253   1.3010   9.3343   1.8963   8.5615   1.7883   28.616   3.3133   27.464   3.2558 1.152189 4.645267 
1 1 1   11    3    0 o  140.670   2.7675  198.717   7.7688  190.939   10.569  207.861   11.459  137.704   3.8374  143.637   3.9888 -5.932846 5.535042 
1 1 1   11    3    1 o   51.798   1.7926   26.958   1.8491   26.621   2.7353   27.242   2.5094   51.490   2.6562   52.106   2.4080 -0.6166840 3.585183 
1 1 1   11    3    3 o   64.849   1.7559   42.345   2.2740   41.231   3.2795   43.376   3.1559   64.015   2.5615   65.684   2.4023 -1.668228 3.511762 
1 1 1   11    3    4 o   54.506   1.7609   29.990   1.9181   29.464   2.7522   30.486   2.6745   54.030   2.5469   54.982   2.4322 -0.9516525 3.521726 
1 1 1   11    3    5 o   14.833   6.8227  -2.6355   4.6756  -2.6355   4.6756  ?   ?    14.833   6.8227  ?   ?       ?      ? 
1 1 1   11    3    6 o   82.960   3.6535   71.017   6.0619   71.017   6.0619  ?   ?    82.960   3.6535  ?   ?       ?      ? 
1 1 1   11    3    7 o   31.812   2.0929   10.481   1.3180   10.057   1.9866   10.814   1.7615   31.160   3.1877   32.465   2.7129 -1.305851 4.185897 
1 1 1   11    3    8 o   32.846   2.0108   11.305   1.3052   10.980   1.9861   11.551   1.7316   32.312   3.0734   33.379   2.5939 -1.067162 4.021676 
1 1 1   11    3    9 o   16.126   3.4592   3.0622   1.1914   3.5945   1.9057   2.7206   1.5265   17.096   5.1508   15.155   4.6189 1.941385 6.918442 
1 1 1   11    3   11 o   14.193   3.5202   2.8000   1.2403   2.5523   1.7417   3.0547   1.7667   13.652   4.9455   14.733   5.0110 -1.081246 7.040460 
1 1 1   11    4    0 o  150.055   3.3644  230.443   8.9334  221.529   17.081  233.799   10.481  147.643   5.7846  152.468   3.4371 -4.825180 6.728709 
1 1 1   11    4    1 o   36.579   2.0675   13.528   1.4821   13.038   2.3188   13.866   1.9272   35.996   3.2209   37.162   2.5929 -1.166592 4.134942 
1 1 1   11    4    3 o   89.692   1.9962   81.122   3.5783   80.228   5.1425   81.962   4.9824   89.197   2.8827   90.186   2.7623 -0.9892426 3.992482 
1 1 1   11    4    4 o   67.863   2.4649   0.0000   0.0000  ?   ?    46.470   3.3456  ?   ?    67.863   2.4649      ?      ? 
1 1 1   11    4    6 o   39.425   2.0976   16.320   1.5988   11.970   2.3122   20.305   2.2130   34.123   3.3881   44.728   2.4738 -10.60527 4.195129 
1 1 1   11    4    7 o   53.218   1.7461   28.942   1.8578   29.090   2.6653   28.803   2.5910   53.336   2.4986   53.100   2.4397 0.2358856 3.492188 
1 1 1   11    4    8 o   32.428   2.1700   11.130   1.3954   9.7701   2.0051   12.407   1.9432   30.369   3.3013   34.487   2.8173 -4.117474 4.340033 
1 1 1   11    4    9 o   18.085   3.2599   3.9715   1.1788   3.9366   1.7747   3.9992   1.5770   17.855   4.8462   18.315   4.3615 -0.4605083 6.519867 
1 1 1   11    4   10 o   26.199   2.2777   7.6340   1.1901   7.9996   1.7635   7.3283   1.6126   26.703   3.3020   25.694   3.1382 1.009624 4.555360 
1 1 1   11    5    0 o   89.384   2.1877   81.649   3.4791   77.298   6.5756   83.340   4.1000   87.597   3.7533   91.170   2.2485 -3.573326 4.375307 
1 1 1   11    5    1 o  101.126   2.4174  102.900   4.2189  103.229   8.4787  102.792   4.8638  101.048   4.1954  101.204   2.4029 -0.1558685 4.834781 
1 1 1   11    5    2 o   88.394   2.3068   80.195   4.0011   68.386   5.9660   89.847   5.3939   82.290   3.6250   94.498   2.8540 -12.20831 4.613631 
1 1 1   11    5    3 o   54.680   1.7893   30.369   1.9297   28.354   2.9271   31.918   2.5663   53.025   2.7601   56.334   2.2777 -3.308998 3.578547 
1 1 1   11    5    4 o   47.249   1.8678   22.594   1.7487   22.326   2.6512   22.800   2.3264   46.966   2.8225   47.533   2.4472 -0.5673218 3.735689 
1 1 1   11    5    5 o   64.534   2.9202   0.0000   0.0000  ?   ?    42.455   3.7690  ?   ?    64.534   2.9202      ?      ? 
1 1 1   11    5    6 o   65.292   2.5369   0.0000   0.0000  ?   ?    43.353   3.3127  ?   ?    65.292   2.5369      ?      ? 
1 1 1   11    5    7 o   26.469   2.6815   7.4306   1.3990   7.0660   2.1326   7.7061   1.8537   25.765   4.1384   27.172   3.4110 -1.406584 5.362987 
1 1 1   11    5    8 o   41.868   1.7664   18.179   1.4740   17.306   2.1399   18.967   2.0334   40.840   2.6198   42.897   2.3701 -2.056236 3.532827 
1 1 1   11    5    9 f   15.644   3.5228   3.0760   1.2367   3.4305   1.8408   2.7844   1.6695   16.349   5.0904   14.938   4.8712 1.411248 7.045649 
1 1 1   11    5   10 o   28.827   2.2853   9.3098   1.2984   9.0982   1.9901   9.4667   1.7132   28.257   3.5213   29.397   2.9140 -1.139078 4.570683 
1 1 1   11    6    0 o   41.076   2.1894   18.417   1.5193   14.191   2.9255   19.978   1.7778   37.507   3.8999   44.646   1.9910 -7.139065 4.378753 
1 1 1   11    6    1 o  121.626   2.8067  150.430   5.9724  147.387   11.681  151.507   6.9494  120.483   4.8477  122.768   2.8303 -2.284523 5.613467 
1 1 1   11    6    2 o   41.853   2.1681   17.486   1.5735   17.991   3.1594   17.319   1.8146   42.172   3.7458   41.534   2.1845 0.6380196 4.336254 
1 1 1   11    6    3 o   79.386   2.1145   65.292   2.9816   60.217   5.6040   67.295   3.5213   76.972   3.6403   81.800   2.1524 -4.827904 4.229000 
1 1 1   11    6    4 o   94.083   2.9767   89.752   5.6012   89.752   5.6012  ?   ?    94.083   2.9767  ?   ?       ?      ? 
1 1 1   11    6    5 o   52.922   2.3801   0.0000   0.0000  ?   ?    28.393   2.5191  ?   ?    52.922   2.3801      ?      ? 
1 1 1   11    6    6 o   39.363   2.4581   15.535   1.8968   13.578   2.4080   18.734   3.0789   36.261   3.3204   42.464   3.6253 -6.203022 4.916102 
1 1 1   11    6    7 o   35.607   2.0293   13.123   1.4423   12.617   2.0787   13.592   2.0028   34.901   2.9780   36.314   2.7576 -1.413040 4.058681 
1 1 1   11    6    8 o   22.432   2.9526   5.9899   1.2236   4.2690   1.9612   7.0868   1.5658   18.927   5.0755   25.938   3.0184 -7.010941 5.905191 
1 1 1   11    6    9 o   25.595   2.6968   7.4170   1.3805   7.3797   1.9460   7.4547   1.9586   25.532   3.8109   25.657   3.8169 -0.1246681 5.393648 
1 1 1   11    6   10 o   13.801   3.4387   2.3953   1.2049   1.7537   1.7046   3.0358   1.7033   12.399   4.8068   15.203   4.9186 -2.803950 6.877376 
1 1 1   11    7    0 o   88.367   2.1856   81.728   3.5135   70.583   6.2352   86.913   4.2530   83.657   3.7267   93.078   2.2846 -9.420738 4.371225 
1 1 1   11    7    1 o   93.032   2.2804   87.424   3.7128   86.674   7.2842   87.687   4.3155   92.598   3.9333   93.467   2.3086 -0.8691559 4.560714 
1 1 1   11    7    2 o   68.416   2.0135   48.044   2.4296   45.271   4.6478   49.087   2.8500   66.906   3.4734   69.926   2.0379 -3.019737 4.027055 
1 1 1   11    7    3 o   46.992   2.1599   23.127   1.7031   20.946   3.4657   23.821   1.9555   45.312   3.8243   48.672   2.0088 -3.360023 4.319818 
1 1 1   11    7    4 o   17.301   4.4999   2.7095   2.0583   3.2924   2.6794   1.8703   3.2151   18.077   6.1711   16.526   6.5507 1.550428 8.999705 
1 1 1   11    7    5 o   31.206   2.4387   10.311   1.4746   7.9805   2.1809   12.273   2.0014   27.731   3.9323   34.682   2.8854 -6.950830 4.877401 
1 1 1   11    7    6 o   22.179   5.2318   5.5413   2.2859   5.5413   2.2859  ?   ?    22.179   5.2318  ?   ?       ?      ? 
1 1 1   11    7    7 o   30.169   2.3760   9.8009   1.3630   8.7545   2.2317   10.423   1.7213   28.592   3.9027   31.747   2.7111 -3.154936 4.751933 
1 1 1   11    7    8 o   11.913   3.4094   1.0689   1.2406   1.4342   1.9490   0.8200   1.6086   12.746   5.0852   11.081   4.5429 1.665032 6.818877 
1 1 1   11    7    9 o   14.462   3.5906   2.5343   1.2857   2.8318   1.9035   2.2848   1.7435   15.058   5.1974   13.866   4.9554 1.191331 7.181147 
1 1 1   11    7   10 o   9.7322   3.1237  -0.3103   1.3140   0.3851   1.9792  -0.8584   1.7572   10.685   4.7195   8.7797   4.0936 1.904893 6.247447 
1 1 1   11    8    0 o  156.130   3.5272  250.058   9.6543  242.725   18.758  252.701   11.260  153.945   6.0925  158.314   3.5562 -4.369202 7.054475 
1 1 1   11    8    1 o   50.066   2.0287   25.931   1.7930   23.709   3.3977   26.788   2.1109   48.459   3.5057   51.673   2.0425 -3.213585 4.057305 
1 1 1   11    8    2 o   56.593   2.0709   33.138   2.0108   30.737   3.9918   33.955   2.3278   55.044   3.6260   58.142   2.0018 -3.098690 4.141867 
1 1 1   11    8    3 o   85.122   2.2073   67.514   2.9736   83.735   7.0707   64.029   3.2776   90.477   3.9075   79.766   2.0545 10.71112 4.414646 
1 1 1   11    8    4 o   36.761   2.4554   0.0000   0.0000  ?   ?    13.676   1.8053  ?   ?    36.761   2.4554      ?      ? 
1 1 1   11    8    5 o   89.702   2.2451   83.909   3.5786   78.969   6.7427   85.846   4.2224   87.327   3.8606   92.078   2.2928 -4.750809 4.490138 
1 1 1   11    8    6 o   37.929   2.8116   13.109   1.9805   9.5803   2.3391   22.048   3.7226   30.185   3.8746   45.672   4.0753 -15.48753 5.623194 
1 1 1   11    8    7 o   28.279   2.6518   8.8071   1.4360   7.6741   2.2888   9.5426   1.8440   26.411   4.3331   30.148   3.0583 -3.737104 5.303617 
1 1 1   11    8    8 o   14.815   3.5115   2.4817   1.2052   2.9611   1.9244   2.1723   1.5459   15.767   5.2299   13.864   4.6874 1.903061 7.023026 
1 1 1   11    8    9 o   12.542   3.5519   1.4221   1.3298   2.3716   2.1574   0.8403   1.6888   14.106   5.4205   10.977   4.5914 3.128367 7.103712 
1 1 1   11    8   10 o   34.079   2.2039   12.507   1.4855   15.184   2.2995   10.590   1.9462   37.163   3.0938   30.994   3.1396 6.168791 4.407765 
1 1 1   11    9    0 o   98.735   2.4047   99.610   4.1824   95.493   8.0516  101.131   4.8945   97.121   4.1451  100.349   2.4387 -3.227592 4.809330 
1 1 1   11    9    1 o   82.075   2.1337   70.667   3.1748   61.176   5.6690   75.003   3.8320   77.741   3.6460   86.409   2.2174 -8.667969 4.267356 
1 1 1   11    9    2 o   62.218   1.9532   39.985   2.1448   37.164   4.0815   41.061   2.5209   60.518   3.3722   63.918   1.9720 -3.399956 3.906441 
1 1 1   11    9    3 o   59.211   2.4924   34.931   2.9140   30.746   3.7721   41.125   4.5890   54.943   3.4327   63.480   3.6145 -8.537460 4.984817 
1 1 1   11    9    4 o   50.685   2.4363   0.0000   0.0000  ?   ?    26.051   2.4697  ?   ?    50.685   2.4363      ?      ? 
1 1 1   11    9    5 o   37.583   2.4492   15.438   1.5193   12.950   3.0808   16.238   1.7464   35.117   4.3865   40.049   2.1803 -4.932278 4.898484 
1 1 1   11    9    6 o   28.497   2.9233   8.7991   1.4633   8.5096   2.6754   8.9226   1.7479   27.594   5.0345   29.401   2.9726 -1.806599 5.846626 
1 1 1   11    9    7 o   67.268   2.0778   48.019   2.7047   44.498   4.3105   50.307   3.4736   64.779   3.3271   69.757   2.4898 -4.978416 4.155569 
1 1 1   11    9    8 o   10.811   3.3347   0.2488   1.3004   0.3656   2.2111   0.1870   1.6078   11.600   5.0610   10.022   4.3436 1.577615 6.669341 
1 1 1   11    9    9 o   23.036   3.2641   6.5932   1.4442   6.6380   2.1654   6.5573   1.9382   22.829   4.8847   23.242   4.3311 -0.4126968 6.528251 
1 1 1   11    9   10 o   10.240   4.6770  -0.1976   2.1543  -0.1976   2.1543  ?   ?    10.240   4.6770  ?   ?       ?      ? 
1 1 1   11   10    0 o   54.601   1.8528   29.920   2.0181   29.133   2.7428   30.849   2.9801   53.828   2.5478   55.374   2.6909 -1.545769 3.705668 
1 1 1   11   10    1 o   35.667   2.3300   12.707   1.6511   14.618   2.5089   11.246   2.1928   38.002   3.3010   33.333   3.2893 4.668919 4.660044 
1 1 1   11   10    2 o   39.008   2.5928   15.541   1.9300   15.441   3.2491   15.595   2.3992   38.796   4.1875   39.221   3.0586 -0.4250565 5.185539 
1 1 1   11   10    3 o   79.281   2.5262   0.0000   0.0000  ?   ?    63.574   4.0056  ?   ?    79.281   2.5262      ?      ? 
1 1 1   11   10    4 o   43.758   2.4972   21.830   1.8701   15.228   3.3915   24.715   2.2417   38.111   4.4494   49.404   2.2687 -11.29330 4.994454 
1 1 1   11   10    5 o   46.864   2.1425   23.380   1.6863   21.079   3.4100   24.124   1.9401   44.912   3.7964   48.816   1.9871 -3.904579 4.285002 
1 1 1   11   10    6 o   54.830   1.9893   30.768   1.8851   31.563   3.7845   30.506   2.1740   54.865   3.4489   54.794   1.9838 0.7107925E-01 3.978697 
1 1 1   11   10    7 o   21.933   3.4783   5.9052   1.3347   4.7654   2.7197   6.2669   1.5319   19.502   6.2058   24.365   3.1435 -4.863672 6.956608 
1 1 1   11   10    8 o   23.518   3.2990   6.5975   1.4472   7.0893   2.4864   6.3456   1.7798   23.337   5.4252   23.699   3.7551 -0.3615627 6.597982 
1 1 1   11   10    9 o   33.684   2.4490   12.879   1.6260   12.812   2.5026   12.928   2.1390   33.246   3.7638   34.122   3.1344 -0.8756943 4.898036 
1 1 1   11   10   10 o   30.801   2.4206   11.017   1.4856   12.300   2.2080   9.9556   2.0081   32.457   3.4014   29.146   3.4450 3.310923 4.841228 
1 1 1   11   11    0 o   39.270   2.2444   15.573   1.7596   14.327   2.4534   16.893   2.5251   37.643   3.2588   40.898   3.0871 -3.254608 4.488843 
1 1 1   11   11    1 o   68.934   1.8514   47.951   2.5511   48.351   3.6748   47.578   3.5444   69.203   2.6550   68.666   2.5809 0.5373230 3.702731 
1 1 1   11   11    3 o   22.613   3.5007   5.5837   1.5395   5.5041   2.1521   5.6670   2.2031   22.453   4.9269   22.773   4.9743 -0.3207645 7.001314 
1 1 1   11   11    4 o   60.869   1.8390   36.838   2.2130   32.244   2.8779   43.485   3.4617   56.344   2.5539   65.394   2.6468 -9.050709 3.678038 
1 1 1   11   11    5 o   31.211   3.0057   10.565   1.8187   9.1625   2.8131   11.571   2.3840   29.128   4.8289   33.293   3.5802 -4.165325 6.011345 
1 1 1   11   11    6 o   54.614   1.8649   31.050   1.8611   30.464   3.3822   31.304   2.2289   53.850   3.1404   55.378   2.0124 -1.528065 3.729884 
1 1 1   11   11    7 o   48.824   1.8985   25.805   1.7130   22.685   2.9496   27.393   2.1042   46.039   3.2034   51.609   2.0386 -5.570450 3.797024 
1 1 1   11   11    8 o   16.294   3.8961   2.7598   1.3385   5.4059   2.7627   1.9482   1.5301   19.565   6.2576   13.022   4.6433 6.543566 7.792185 
1 1 1   11   11    9 o   15.351   5.3582   3.2016   2.0279   3.2016   2.0279  ?   ?    15.351   5.3582  ?   ?       ?      ? 
1 1 1   11   12    0 o   77.958   1.8846   61.347   2.9359   61.127   4.2343   61.551   4.0744   77.808   2.7210   78.108   2.6082 -0.2996597 3.769164 
1 1 1   11   12    2 o   17.004   4.2028   2.8351   1.6694   2.9705   1.9803   2.5024   3.1037   16.806   5.2892   17.201   6.5329 -0.3950710 8.405551 
1 1 1   11   12    3 o   28.614   3.0861   8.7932   1.6689   6.3602   2.3366   11.327   2.3845   24.094   5.0148   33.134   3.5983 -9.039854 6.172134 
1 1 1   11   12    4 o   35.014   3.6240   14.177   2.0165   11.715   4.0444   14.991   2.3262   31.827   6.5774   38.200   3.0447 -6.373005 7.247968 
1 1 1   11   12    5 o   39.876   2.1750   16.441   1.7288   16.745   2.5601   16.186   2.3440   40.165   3.1870   39.588   2.9605 0.5765953 4.349937 
1 1 1   11   12    6 o   11.201   3.4885  -0.0590   1.5280  -0.5368   2.1796   0.4029   2.1427   10.674   4.8166   11.728   5.0476 -1.053564 6.976990 
1 1 1   11   12    7 o   36.538   2.5790   14.316   1.8426   15.410   2.9691   13.631   2.3498   37.389   3.9705   35.687   3.2923 1.702595 5.157938 
1 1 1   11   12    8 o   19.256   3.9514   4.4267   1.4678   6.7644   2.8645   3.5944   1.7092   21.685   6.2575   16.826   4.8267 4.858959 7.902761 
1 1 1   11   12    9 o   9.9417   3.3635  -0.9423   1.3732  -0.6282   3.4038  -1.0033   1.5007   11.940   5.6013   7.9436   3.7252 3.996098 6.726926 
1 1 1   11   13    0 o   73.906   2.4918   55.697   3.6785   54.462   5.3007   56.844   5.1089   73.074   3.6269   74.737   3.4179 -1.663116 4.983641 
1 1 1   11   13    1 o   16.764   3.9066   2.8665   1.5072   2.8686   1.9841   2.8636   2.3174   16.618   5.3018   16.910   5.7391 -0.2920742 7.813234 
1 1 1   11   13    2 o   47.708   1.9471   23.158   1.8570   24.140   2.6647   22.230   2.5892   48.696   2.7360   46.720   2.7710 1.976398 3.894126 
1 1 1   11   13    3 o   37.400   2.3410   14.370   1.7478   14.181   2.5393   14.541   2.4094   37.133   3.4192   37.667   3.1983 -0.5334320 4.681926 
1 1 1   11   13    4 o   36.822   3.2085   13.532   2.0649   16.626   4.2301   12.564   2.3659   38.873   5.4409   34.771   3.4021 4.102245 6.416956 
1 1 1   11   13    5 o   32.373   2.3561   10.982   1.5183   11.419   2.2762   10.632   2.0378   32.889   3.4604   31.858   3.1983 1.031338 4.712105 
1 1 1   11   13    6 o   27.586   2.8546   8.4911   1.4659   5.6603   2.0197   11.642   2.1309   22.054   4.7165   33.117   3.2171 -11.06372 5.709208 
1 1 1   11   13    7 o   19.297   3.8350   4.8967   1.5393   5.3277   2.2630   4.5256   2.1000   20.049   5.4862   18.545   5.3600 1.504383 7.669916 
1 1 1   11   13    8 o   12.163   3.9858  -0.1538   2.3361  -1.7208   3.2553   1.5101   3.3543   10.902   5.2257   13.423   6.0198 -2.521054 7.971609 
1 1 1   11   13    9 o   20.469   3.9232   5.1439   1.4232   8.1599   3.0845   4.3281   1.6041   22.536   6.4903   18.403   4.4095 4.133364 7.846478 
1 1 1   11   14    0 o   11.853   3.8877  -3.2675   2.1274  -5.0377   2.6630  -0.1448   3.5369   8.9515   4.3872   14.755   6.4194 -5.804021 7.775349 
1 1 1   11   14    1 o   72.310   1.8558   53.111   2.6838   53.025   3.7809   53.199   3.8104   72.254   2.6164   72.366   2.6327 -0.1117783 3.711675 
1 1 1   11   14    2 o   57.387   1.9033   33.416   2.1816   35.678   3.1768   31.397   3.0011   59.224   2.6820   55.550   2.7013 3.673492 3.806601 
1 1 1   11   14    3 o   39.273   2.1243   15.846   1.6602   13.831   2.3062   18.013   2.3918   36.631   3.1479   41.914   2.8532 -5.283642 4.248543 
1 1 1   11   14    4 o   12.434   3.6919   0.5036   1.6010  -0.7607   2.4533   1.4415   2.1130   11.333   5.1123   13.536   5.3279 -2.202315 7.383881 
1 1 1   11   14    5 o   44.424   2.1512   20.676   1.9063   21.515   2.8180   19.968   2.5885   45.199   3.1173   43.649   2.9651 1.550049 4.302310 
1 1 1   11   14    6 o   10.716   3.4182  -0.4278   1.5579  -0.6529   2.1657  -0.1864   2.2426   10.379   4.7253   11.053   4.9404 -0.6740360 6.836338 
1 1 1   11   14    7 o   27.883   2.9177   8.5201   1.5485   11.769   2.5321   6.5792   1.9571   32.187   3.9335   23.579   4.3103 8.607882 5.835362 
1 1 1   11   14    8 o   13.449   3.7629   2.1831   1.4960   2.1843   2.1846   2.1820   2.0529   13.486   5.3826   13.413   5.2597 0.7221985E-01 7.525791 
1 1 1   11   15    0 o   37.733   2.2478   14.573   1.6946   13.743   2.3844   15.420   2.4088   36.626   3.2551   38.840   3.1009 -2.213619 4.495701 
1 1 1   11   15    1 o   84.849   1.9603   72.113   3.2913   65.375   4.2903   81.750   5.1307   80.164   2.6759   89.533   2.8653 -9.368187 3.920533 
1 1 1   11   15    2 o   65.953   1.8472   44.292   2.4341   43.424   3.3565   45.255   3.5352   65.291   2.5704   66.614   2.6535 -1.322090 3.694348 
1 1 1   11   15    3 o   49.406   2.0284   24.976   1.9976   27.990   2.9407   22.394   2.7220   52.182   2.8177   46.629   2.9187 5.553410 4.056884 
1 1 1   11   15    4 o   18.076   3.9251   3.8523   1.5559   4.1116   2.2027   3.5941   2.1980   18.638   5.5221   17.514   5.5795 1.124371 7.850138 
1 1 1   11   15    5 o   63.873   2.6782   0.0000   0.0000  ?   ?    42.516   3.4213  ?   ?    63.873   2.6782      ?      ? 
1 1 1   11   15    6 o   10.512   3.3937  -0.5384   1.5802  -1.1224   2.1139   0.2014   2.3790   9.5699   4.4728   11.455   5.1051 -1.885168 6.787299 
1 1 1   11   15    7 o   14.603   4.3944   2.3340   2.1445   1.4649   2.6426   4.0103   3.6700   12.922   5.5840   16.284   6.7870 -3.362690 8.788897 
1 1 1   11   15    8 o   23.102   3.8147   7.1644   1.7297   6.8079   2.5435   7.4710   2.3591   22.164   5.7052   24.040   5.0654 -1.875694 7.629374 
1 1 1   11   16    0 o   19.800   3.7730   4.3130   1.5407   3.5811   2.1448   5.0933   2.2145   18.124   5.4654   21.476   5.2031 -3.351912 7.546016 
1 1 1   11   16    1 o   21.260   3.6969   4.9818   1.5746   3.9231   2.1471   6.2137   2.3161   18.796   5.4156   23.724   5.0338 -4.927986 7.393800 
1 1 1   11   16    2 o   27.022   2.9859   7.6192   1.5385   5.6488   2.0169   10.361   2.3793   22.613   4.6193   31.431   3.7849 -8.818064 5.971869 
1 1 1   11   16    3 o   25.027   3.2062   6.9154   1.5618   6.4583   2.2709   7.3256   2.1513   23.893   4.9207   26.162   4.1117 -2.268940 6.412369 
1 1 1   11   16    4 o   38.891   2.4249   16.052   1.8783   18.115   2.7237   14.182   2.5938   41.358   3.2928   36.423   3.5606 4.934860 4.849824 
1 1 1   11   16    5 o   33.796   2.5893   12.246   1.7366   13.846   2.6669   11.068   2.2881   35.626   3.7429   31.967   3.5789 3.659094 5.178608 
1 1 1   11   16    6 o   14.577   4.4159   1.9786   2.3787   3.1408   3.1161   0.3555   3.6823   15.768   6.3732   13.387   6.1142 2.381183 8.831849 
1 1 1   11   16    7 o   18.122   4.1473   4.7559   1.7312   5.7958   2.5571   3.8759   2.3523   19.863   5.9630   16.381   5.7658 3.481968 8.294670 
1 1 1   11   16    8 o   12.617   3.9780   1.8238   1.9968   1.8851   3.2863   1.7879   2.5142   12.853   5.8435   12.381   5.3993 0.4724903 7.956064 
1 1 1   11   17    0 o   23.915   3.2585   6.1865   1.5143   4.3708   2.0848   8.2142   2.2031   19.785   5.2001   28.044   3.9280 -8.258526 6.516936 
1 1 1   11   17    1 o   36.756   2.1918   13.963   1.6097   14.378   2.2525   13.530   2.3013   37.346   3.0157   36.167   3.1815 1.178528 4.383631 
1 1 1   11   17    2 f   51.070   1.8466   26.530   1.8752   29.117   2.8451   24.544   2.4934   53.218   2.6730   48.922   2.5484 4.296406 3.693145 
1 1 1   11   17    3 o   63.822   1.9171   42.278   2.4441   45.238   3.5421   39.588   3.3768   65.974   2.6844   61.670   2.7378 4.303978 3.834270 
1 1 1   11   17    4 o   43.384   2.0838   19.644   1.7952   17.057   2.3892   23.000   2.7206   40.123   2.9773   46.645   2.9163 -6.521313 4.167654 
1 1 1   11   17    5 o   25.596   4.9496   9.8491   2.5831   9.5896   3.3605   10.224   4.0382   25.924   6.4901   25.268   7.4747 0.6557407 9.899128 
1 1 1   11   17    6 o   10.361   3.3697  -0.6624   1.6650  -2.3706   2.5220   0.6573   2.2168   9.2985   4.4912   11.423   5.0248 -2.124018 6.739407 
1 1 1   11   17    7 o   19.173   4.3909   5.8720   2.2159   2.5835   3.6669   7.7639   2.7813   14.824   6.4921   23.522   5.9137 -8.698356 8.781743 
1 1 1   11   18    0 o   51.561   1.8507   27.131   1.9049   24.989   2.6172   29.545   2.7777   49.389   2.6496   53.734   2.5847 -4.345238 3.701468 
1 1 1   11   18    1 o   57.490   1.8377   33.885   2.1114   32.203   2.9263   35.711   3.0493   55.996   2.6130   58.984   2.5849 -2.988041 3.675499 
1 1 1   11   18    2 o   40.596   2.2135   17.070   1.7795   14.235   2.3649   20.770   2.7018   36.714   3.2207   44.478   3.0372 -7.764458 4.426908 
1 1 1   11   18    3 o   20.803   3.7682   3.6856   1.8789  -0.0251   2.3097   10.945   3.2306   11.468   5.0777   30.139   5.5689 -18.67045 7.536345 
1 1 1   11   18    4 o   26.945   4.5042   9.0239   2.1530   8.3239   2.4907   11.093   4.2827   26.414   4.8984   27.475   7.5601 -1.060705 9.008312 
1 1 1   11   18    5 o   29.382   3.3031   10.338   1.8781   8.6695   2.5781   12.225   2.7415   26.324   5.0780   32.439   4.2256 -6.115097 6.606243 
1 1 1   11   18    6 o   19.914   4.5049   6.4636   2.0790   5.2729   4.1465   6.8634   2.4028   17.309   7.2142   22.518   5.3974 -5.208694 9.009832 
1 1 1   11   18    7 o   8.4952   2.9268  -2.3019   1.5907  -1.5678   2.3237  -2.9493   2.1821   9.0670   4.3628   7.9233   3.9026 1.143696 5.853535 
1 1 1   11   19    0 o   23.678   3.3249   6.3508   1.5339   7.8753   2.1402   4.7404   2.1996   27.170   3.9385   20.185   5.3581 6.984613 6.649868 
1 1 1   11   19    1 o   14.018   3.8906   1.7611   1.6156   2.3763   2.2283   1.0794   2.3457   14.988   5.5719   13.049   5.4315 1.938886 7.781218 
1 1 1   11   19    2 o   12.724   3.7484   0.8728   1.6163  -0.0784   2.2549   1.8780   2.3179   11.315   5.0125   14.132   5.5746 -2.817565 7.496788 
1 1 1   11   19    3 o   9.1594   3.0775  -1.9815   1.5289  -2.0336   2.1725  -1.9303   2.1522   9.1435   4.3531   9.1754   4.3514 -0.3191662E-01 6.154961 
1 1 1   11   19    4 o   20.506   3.8920   5.5620   1.6595   4.4531   2.3808   6.6102   2.3145   18.149   5.8095   22.862   5.1808 -4.712914 7.784014 
1 1 1   11   19    5 o   16.513   4.5372   3.8587   2.4754   0.1047   3.6483   7.0614   3.3698   12.549   5.8693   20.478   6.9206 -7.929395 9.074306 
1 1 1   11   19    6 o   9.5178   3.1849  -1.2564   1.5838  -1.9985   2.5730  -0.8037   2.0097   9.6241   4.6210   9.4115   4.3841 0.2126207 6.369796 
1 1 1   11   20    0 o   32.375   2.6265   11.286   1.6852   9.5197   2.3528   13.147   2.4149   29.605   3.9736   35.145   3.4357 -5.539877 5.252918 
1 1 1   11   20    1 o   13.297   3.8234   1.4385   1.5942   1.6390   2.2521   1.2371   2.2570   13.600   5.4507   12.995   5.3633 0.6055384 7.646896 
1 1 1   11   20    2 o   11.628   3.4443   0.1841   1.4950  -1.9389   2.1883   2.0422   2.0472   9.2634   4.3905   13.993   5.3082 -4.729183 6.888647 
1 1 1   11   20    3 o   13.403   4.0834   1.4894   1.9046   0.7789   3.5524   1.7761   2.2564   13.537   6.1266   13.270   5.4002 0.2674675 8.166888 
1 1 1   11   20    4 o   14.457   4.4251   2.4446   2.3220   2.6863   3.6638   2.2824   3.0019   14.823   6.4905   14.091   6.0167 0.7312946 8.850232 
1 1 1   11   20    5 o   14.497   3.9678   2.7152   1.6375   2.7839   2.4059   2.6560   2.2350   14.619   5.7019   14.375   5.5191 0.2438622 7.935501 
1 1 1   11   21    0 o   35.559   2.5293   13.741   1.7971   14.596   2.5833   12.939   2.5015   36.674   3.5220   34.444   3.6313 2.230251 5.058685 
1 1 1   11   21    1 o   42.266   3.8110   21.870   2.9512   22.933   3.6266   19.786   5.0779   45.430   3.9914   39.102   6.4932 6.328739 7.621913 
1 1 1   11   21    2 o   14.590   4.1076   2.0161   2.1494  -2.7463   3.7133   4.4157   2.6358   11.369   5.4814   17.812   6.1191 -6.442386 8.215178 
1 1 1   11   21    3 o   15.659   3.8550   3.0581   1.6696   0.7991   2.3622   5.3131   2.3602   11.824   5.1942   19.494   5.6978 -7.670594 7.710020 
1 1 1   11   21    4 o   11.130   3.4681   0.4693   1.5371   1.2039   2.0654  -0.4425   2.3012   11.903   5.0326   10.357   4.7732 1.545054 6.936166 
1 1 1   11   21    5 o   14.009   3.8781   2.7962   1.6330   1.7129   2.3054   3.8870   2.3134   12.290   5.2609   15.728   5.6994 -3.437649 7.756290 
1 1 1   11   22    1 o   34.374   3.0242   13.287   1.8518   7.5552   2.4243   21.314   2.8690   24.576   5.1027   44.172   3.2476 -19.59594 6.048490 
1 1 1   11   22    2 o   14.004   3.8170   2.3827   1.5623   3.3828   2.2078   1.3795   2.2112   15.672   5.5787   12.336   5.2111 3.335455 7.633976 
1 1 1   11   22    3 o   16.528   3.7881   3.3884   1.6637   0.7563   2.2833   6.3678   2.4293   11.600   5.1012   21.455   5.6014 -9.855741 7.576150 
1 1 1   11   22    4 o   10.661   3.4745  -0.1280   1.7099   0.3852   2.5377  -0.5548   2.3140   11.269   5.1265   10.053   4.6912 1.216364 6.948983 
1 1 1   11   23    0 o   9.9396   3.3080  -1.6275   1.7375  -0.1331   2.4128  -3.2373   2.5042   11.037   5.0148   8.8424   4.3155 2.194306 6.616024 
1 1 1   11   23    1 o   23.544   3.6837   7.3614   1.6905   6.8715   2.3898   7.8519   2.3916   22.525   5.3725   24.564   5.0414 -2.038256 7.367498 
1 1 1   11   23    2 o   24.019   3.8279   7.7097   1.7976   8.3584   2.5821   7.0996   2.5040   25.186   5.2938   22.852   5.5305 2.333738 7.655723 
1 1 1   11   23    3 o   12.310   3.7348   1.4295   1.6872   0.4716   2.4809   2.2539   2.3014   11.290   5.1142   13.331   5.4443 -2.041194 7.469622 
1 1 1   11   24    0 o   14.952   4.0357   3.0804   1.6817   3.0691   2.3554   3.0921   2.4020   14.939   5.6859   14.966   5.7286 -0.2720356E-01 8.071324 
1 1 1   11   24    1 o   17.071   4.0437   4.0113   1.6487   3.0305   2.2325   5.1881   2.4453   15.064   5.5817   19.078   5.8523 -4.013970 8.087357 
1 1 1   11   24    2 o   10.213   3.3928  -0.5757   1.7708  -0.1970   2.4607  -0.9823   2.5502   10.460   4.8644   9.9647   4.7309 0.4956493 6.785524 
1 1 1   11   25    0 o   23.998   3.5910   7.5758   1.7066   6.1000   2.3671   9.1732   2.4626   20.782   5.5774   27.213   4.5247 -6.431816 7.181952 
1 1 1   12    0    0 o   43.047   2.6473   18.802   2.2614   18.802   2.2614  ?   ?    43.047   2.6473  ?   ?  0.000000 0.000000 
1 1 1   12    0    1 o   58.338   2.5739   34.378   2.9905   34.378   2.9905  ?   ?    58.338   2.5739  ?   ?  0.000000 0.000000 
1 1 1   12    0    3 o   52.469   2.6140   27.944   2.7286   27.944   2.7286  ?   ?    52.469   2.6140  ?   ?  0.000000 0.000000 
1 1 1   12    0    4 o   16.500   6.1957   3.7818   1.9025   3.7818   1.9025  ?   ?    16.500   6.1957  ?   ?  0.000000 0.000000 
1 1 1   12    0    5 o   19.160   5.9636   4.7657   1.9968   4.7657   1.9968  ?   ?    19.160   5.9636  ?   ?  0.000000 0.000000 
1 1 1   12    0    6 o   24.282   4.6916   6.7726   2.0384   6.7726   2.0384  ?   ?    24.282   4.6916  ?   ?  0.000000 0.000000 
1 1 1   12    0    7 o   20.407   5.5313   5.2978   1.9477   5.2978   1.9477  ?   ?    20.407   5.5313  ?   ?  0.000000 0.000000 
1 1 1   12    0    8 o   12.959   6.2183   2.8564   1.8445   2.8564   1.8445  ?   ?    12.959   6.2183  ?   ?  0.000000 0.000000 
1 1 1   12    0    9 o   5.5475   3.9679  -1.8692   1.8140  -1.8692   1.8140  ?   ?    5.5475   3.9679  ?   ?  0.000000 0.000000 
1 1 1   12    1    0 o   80.385   1.8912   64.923   3.0346   67.329   4.4593   62.848   4.1415   81.758   2.7271   79.012   2.6208 2.745842 3.782309 
1 1 1   12    1    1 o   51.033   1.8515   26.300   1.8759   26.102   2.8225   26.457   2.5107   50.832   2.7763   51.234   2.4502 -0.4014397 3.702945 
1 1 1   12    1    3 o   65.807   2.4824   0.0000   0.0000  ?   ?    43.912   3.2672  ?   ?    65.807   2.4824      ?      ? 
1 1 1   12    1    4 o   45.008   1.9923   20.583   1.7903   19.122   2.4580   22.234   2.6130   43.306   2.8379   46.710   2.7970 -3.403759 3.984618 
1 1 1   12    1    5 o   43.484   1.9985   19.613   1.7195   16.821   2.4737   22.225   2.3919   40.357   3.0647   46.610   2.5659 -6.253338 3.997049 
1 1 1   12    1    6 o   40.335   1.8948   16.779   1.5229   15.490   2.0505   18.365   2.2744   38.633   2.6538   42.036   2.7053 -3.402233 3.789577 
1 1 1   12    1    7 o   24.164   3.1281   6.8131   1.4505   5.1695   2.0927   8.3327   2.0122   20.657   5.0912   27.672   3.6359 -7.014206 6.256234 
1 1 1   12    1    8 o   17.386   3.6472   3.6866   1.4235   5.6694   2.1783   2.2086   1.8807   21.042   5.1995   13.730   5.1159 7.311415 7.294373 
1 1 1   12    1    9 o   15.769   3.6237   3.2395   1.3398   2.3723   1.8513   4.1932   1.9414   13.789   5.0881   17.750   5.1611 -3.960852 7.247500 
1 1 1   12    2    0 o  100.202   2.1418  100.747   4.2762   94.840   5.7520  108.045   6.3938   96.956   2.9663  103.447   3.0904 -6.490929 4.283612 
1 1 1   12    2    1 o   54.327   1.8137   29.758   1.9700   28.794   2.7483   30.777   2.8254   53.421   2.5723   55.233   2.5577 -1.811665 3.627479 
1 1 1   12    2    3 o   45.821   1.9458   21.333   1.7747   21.708   2.6510   21.029   2.3891   46.149   2.8723   45.493   2.6257 0.6557426 3.891563 
1 1 1   12    2    5 o   22.212   4.1484   6.0069   1.7914   4.6014   3.4564   6.5231   2.0947   20.039   6.9953   24.384   4.4612 -4.344517 8.296759 
1 1 1   12    2    6 o   50.566   2.3908   0.0000   0.0000  ?   ?    26.362   2.4179  ?   ?    50.566   2.3908      ?      ? 
1 1 1   12    2    7 f   15.040   3.7760   2.6034   1.4296   2.6414   2.0155   2.5648   2.0280   15.112   5.3352   14.967   5.3449 0.1442575 7.551969 
1 1 1   12    2    8 o   27.497   2.7861   8.6773   1.5178   7.6707   2.1832   9.6189   2.1115   25.662   4.2538   29.333   3.5992 -3.670113 5.572155 
1 1 1   12    2    9 o   11.276   3.4388   0.7327   1.4344   0.0105   2.1074   1.3561   1.9581   10.498   4.7367   12.054   4.9864 -1.555745 6.877542 
1 1 1   12    3    0 f   75.498   1.8429   57.280   2.7794   54.452   3.8235   60.449   4.0475   73.528   2.6001   77.468   2.6124 -3.940224 3.685754 
1 1 1   12    3    1 o   65.715   1.8428   43.822   2.4058   41.214   3.5471   46.043   3.2740   63.853   2.7776   67.577   2.4224 -3.723892 3.685519 
1 1 1   12    3    3 o   43.540   1.9208   19.002   1.6496   21.020   2.6015   17.645   2.1333   45.402   2.8650   41.678   2.5592 3.723072 3.841621 
1 1 1   12    3    4 o   28.189   2.6687   8.3063   1.4845   7.7541   2.2426   8.7370   1.9805   27.253   4.1143   29.124   3.4001 -1.870939 5.337411 
1 1 1   12    3    5 o   58.289   2.3734   0.0000   0.0000  ?   ?    34.664   2.7669  ?   ?    58.289   2.3734      ?      ? 
1 1 1   12    3    6 o   13.639   3.5782   1.8413   1.3183   1.2807   1.8745   2.3898   1.8543   12.562   4.9948   14.715   5.1249 -2.153299 7.156313 
1 1 1   12    3    7 o   13.860   3.7504   1.9405   1.4488   2.2666   2.1406   1.6649   1.9680   14.499   5.4470   13.221   5.1568 1.278378 7.500806 
1 1 1   12    3    8 o   26.996   2.6242   8.2114   1.4120   7.3689   1.9550   9.1301   2.0416   25.440   3.8424   28.551   3.5752 -3.111677 5.248475 
1 1 1   12    4    0 o   78.475   1.8905   62.076   2.9644   58.506   4.1560   65.773   4.2296   76.165   2.7283   80.784   2.6178 -4.618927 3.781052 
1 1 1   12    4    1 o   30.387   2.2410   9.3182   1.3530   9.8049   2.0541   8.9452   1.7982   31.065   3.3060   29.710   3.0262 1.355185 4.481979 
1 1 1   12    4    2 o   33.601   2.0776   11.464   1.3927   10.468   1.9557   12.489   1.9839   32.101   3.0461   35.101   2.8260 -2.999416 4.155144 
1 1 1   12    4    3 o   20.685   3.2538   4.7375   1.2941   4.2071   2.0399   5.0948   1.6741   19.528   5.1490   21.843   3.9796 -2.314516 6.507621 
1 1 1   12    4    4 o   16.206   3.5834   2.8582   1.2932   2.3777   2.0474   3.1771   1.6681   15.388   5.3827   17.023   4.7317 -1.634729 7.166741 
1 1 1   12    4    5 f   14.794   3.7954   2.1799   1.4390   1.8650   2.3183   2.3773   1.8354   14.580   5.6155   15.007   5.1075 -0.4268150 7.590755 
1 1 1   12    4    6 o   12.330   3.5813   0.9521   1.4100   1.4514   2.1304   0.5629   1.8809   13.264   5.3074   11.396   4.8098 1.867773 7.162608 
1 1 1   12    4    7 o   27.897   2.4967   8.4431   1.3824   7.2919   1.9455   9.6173   1.9647   25.824   3.7668   29.969   3.2779 -4.145798 4.993349 
1 1 1   12    4    8 o   23.634   2.9003   6.5443   1.3285   6.7195   2.0203   6.4108   1.7633   23.512   4.4579   23.756   3.7113 -0.2434578 5.800564 
1 1 1   12    4    9 o   11.362   4.7501   1.0612   1.8063   1.0612   1.8063  ?   ?    11.362   4.7501  ?   ?       ?      ? 
1 1 1   12    5    0 o   22.699   3.6618   5.7469   1.4266   4.6323   3.0319   6.0638   1.6167   20.940   6.5355   24.459   3.3050 -3.518118 7.323619 
1 1 1   12    5    2 o   70.472   1.8255   49.545   2.5538   43.060   3.3898   58.058   3.8836   65.211   2.5991   75.733   2.5640 -10.52198 3.650984 
1 1 1   12    5    3 o   59.127   1.8167   35.615   2.1339   34.680   3.1839   36.377   2.8752   58.362   2.7277   59.893   2.4003 -1.531094 3.633458 
1 1 1   12    5    4 o   56.345   1.8234   32.560   2.0287   31.225   3.0881   33.574   2.6907   55.224   2.7960   57.465   2.3412 -2.240383 3.646723 
1 1 1   12    5    5 o   15.063   3.5583   2.1686   1.4773  -0.3921   2.2744   4.0373   1.9430   11.286   5.0126   18.841   5.0516 -7.554679 7.116512 
1 1 1   12    5    6 o   11.363   3.3633   0.6293   1.2864   0.3372   1.9145   0.8697   1.7369   11.140   4.7822   11.586   4.7304 -0.4464197 6.726511 
1 1 1   12    5    7 o   31.681   2.4438   11.036   1.5264   10.126   2.2894   11.764   2.0480   30.233   3.7861   33.128   3.0911 -2.894791 4.887692 
1 1 1   12    5    8 o   11.943   3.3689   1.4616   1.2232   1.0823   1.8329   1.7661   1.6424   11.436   4.7832   12.451   4.7454 -1.015040 6.737837 
1 1 1   12    5    9 o   8.9218   4.1712  -0.8665   1.8405  -0.8665   1.8405  ?   ?    8.9218   4.1712  ?   ?       ?      ? 
1 1 1   12    6    0 o   9.4008   3.0470  -1.2244   1.2959  -4.3415   2.5371  -0.1241   1.5074   9.0340   4.3971   9.7675   4.2191 -0.7335138 6.093903 
1 1 1   12    6    2 o   30.613   2.4449   9.7283   1.4114   9.2275   2.4028   9.9921   1.7439   29.871   4.0220   31.355   2.7809 -1.484493 4.889781 
1 1 1   12    6    3 o   48.556   1.8322   24.112   1.7621   20.384   2.4980   27.805   2.4860   44.734   2.7921   52.379   2.3731 -7.644737 3.664326 
1 1 1   12    6    4 o   48.823   1.7529   24.434   1.6863   23.561   2.5909   25.076   2.2211   47.973   2.7004   49.674   2.2357 -1.700703 3.505816 
1 1 1   12    6    5 o   27.835   2.5274   8.1183   1.3939   8.5372   2.1411   7.8102   1.8363   28.372   3.7734   27.298   3.3635 1.074356 5.054808 
1 1 1   12    6    6 o   35.891   2.1908   13.509   1.5667   14.408   2.3417   12.780   2.1081   36.923   3.1711   34.860   3.0236 2.063072 4.381554 
1 1 1   12    6    7 o   16.906   3.4590   3.7751   1.3530   1.9378   2.1246   5.0286   1.7549   13.394   5.3201   20.418   4.4221 -7.024172 6.917955 
1 1 1   12    6    8 o   10.296   3.1294   0.4695   1.2250  -1.0805   2.0762   1.2971   1.5172   9.2714   4.3540   11.321   4.4961 -2.049990 6.258763 
1 1 1   12    6    9 o   16.259   5.1975   0.0000   0.0000  ?   ?    3.7364   1.9061  ?   ?    16.259   5.1975      ?      ? 
1 1 1   12    7    0 o   17.946   3.9005   0.0000   0.0000  ?   ?    3.4169   1.3608  ?   ?    17.946   3.9005      ?      ? 
1 1 1   12    7    1 o   59.946   1.9027   37.107   2.2128   32.894   3.4657   40.007   2.8752   56.915   3.0447   62.978   2.2827 -6.063454 3.805365 
1 1 1   12    7    2 o   55.021   1.9572   31.250   1.9277   29.846   3.6081   31.811   2.2804   53.917   3.3460   56.126   2.0316 -2.208862 3.914431 
1 1 1   12    7    3 o   32.475   2.8088   12.247   1.4436   8.8593   2.8134   13.458   1.6819   28.501   5.1219   36.449   2.3073 -7.947557 5.617614 
1 1 1   12    7    4 o   25.235   3.1034   7.0151   1.4638   6.3690   2.3751   7.4109   1.8588   23.796   5.1367   26.674   3.4842 -2.878443 6.206827 
1 1 1   12    7    5 o   24.711   3.2963   7.0438   1.5534   5.8017   2.3838   7.9606   2.0480   22.140   5.4197   27.281   3.7535 -5.140902 6.592618 
1 1 1   12    7    6 o   39.234   2.1588   16.077   1.6677   14.998   2.1496   17.709   2.6432   37.750   2.8472   40.718   3.2458 -2.967964 4.317639 
1 1 1   12    7    7 o   17.109   3.5448   3.8352   1.3068   3.1208   2.1614   4.2469   1.6406   15.532   5.5207   18.687   4.4478 -3.155339 7.089505 
1 1 1   12    7    8 o   9.1793   4.3645  -1.4443   2.1778  -1.4443   2.1778  ?   ?    9.1793   4.3645  ?   ?       ?      ? 
1 1 1   12    8    1 o   63.398   1.9592   41.225   2.1750   39.856   4.2301   41.718   2.5359   62.446   3.3869   64.349   1.9704 -1.902843 3.918404 
1 1 1   12    8    2 o   20.424   3.5980   4.9079   1.3949   3.2306   2.8029   5.4600   1.6082   17.823   6.2917   23.025   3.4923 -5.201782 7.195952 
1 1 1   12    8    3 o   28.360   2.6874   8.8386   1.2772   7.6617   2.4353   9.2851   1.5001   26.508   4.7671   30.212   2.4826 -3.703632 5.374776 
1 1 1   12    8    4 f   75.516   2.1900   59.527   3.1692   57.030   5.2264   60.978   3.9855   73.867   3.5378   77.165   2.5824 -3.297966 4.380033 
1 1 1   12    8    5 o   25.508   2.9636   7.5194   1.4013   5.6219   2.1448   8.9328   1.8511   21.917   5.0014   29.099   3.1807 -7.181408 5.927108 
1 1 1   12    8    6 o   28.237   3.2847   9.2794   1.7871   7.9842   2.5728   10.487   2.4842   25.743   5.1790   30.731   4.0418 -4.988123 6.569489 
1 1 1   12    8    7 o   17.758   3.7114   4.1538   1.4126   3.5692   2.3814   4.4711   1.7547   16.413   5.7988   19.102   4.6338 -2.688585 7.422828 
1 1 1   12    8    8 o   10.930   4.8617   0.3794   2.1481   0.3794   2.1481  ?   ?    10.930   4.8617  ?   ?       ?      ? 
1 1 1   12    9    0 o   47.849   1.9585   22.770   1.7394   24.328   3.1501   22.087   2.0863   48.897   3.2211   46.801   2.2289 2.096081 3.917097 
1 1 1   12    9    1 o   20.108   3.7488   4.5216   1.3990   3.9825   2.8431   4.6938   1.6070   19.244   6.3568   20.972   3.9755 -1.728388 7.497594 
1 1 1   12    9    2 o   15.217   3.7835   2.1578   1.3781   2.7503   2.3440   1.8448   1.7036   16.536   5.7618   13.898   4.9052 2.638519 7.566993 
1 1 1   12    9    3 o   13.927   3.7731   1.5326   1.2807   2.0052   2.7082   1.3965   1.4535   15.481   6.0471   12.373   4.5143 3.107306 7.546257 
1 1 1   12    9    4 o   23.427   3.6797   6.8332   1.5862   4.5271   2.9756   7.7487   1.8748   19.646   6.5032   27.208   3.4453 -7.562319 7.359459 
1 1 1   12    9    5 o   32.063   3.0306   12.606   1.5267   8.8964   2.9273   13.992   1.7894   27.308   5.5528   36.819   2.4300 -9.510794 6.061263 
1 1 1   12    9    6 o   35.735   3.4346   13.760   2.4547   13.760   2.4547  ?   ?    35.735   3.4346  ?   ?       ?      ? 
1 1 1   12    9    7 o   15.413   5.5887   3.1027   2.2247   3.1027   2.2247  ?   ?    15.413   5.5887  ?   ?       ?      ? 
1 1 1   12    9    8 o   13.466   3.2717   1.5927   1.4799  -3.0568   2.4295   4.3359   1.8661   8.6981   4.2461   18.233   4.9787 -9.535007 6.543475 
1 1 1   12   10    0 o   25.764   3.1758   6.5484   1.3144   7.9248   2.9134   6.1967   1.4728   26.860   5.6064   24.669   2.9851 2.191044 6.351596 
1 1 1   12   10    1 o   45.073   2.0029   20.651   1.6630   20.884   3.0105   20.548   1.9949   45.086   3.3386   45.060   2.2136 0.2634430E-01 4.005814 
1 1 1   12   10    2 o   42.370   2.1923   17.852   1.6163   19.554   3.2677   17.301   1.8597   43.419   3.7630   41.321   2.2503 2.097916 4.384529 
1 1 1   12   10    3 o   22.094   3.4048   5.8354   1.3108   4.3198   2.6259   6.3384   1.5128   19.408   6.0872   24.780   3.0525 -5.371515 6.809670 
1 1 1   12   10    4 o   31.827   3.0240   11.675   1.7187   9.1842   2.8370   13.119   2.1603   28.214   5.2240   35.439   3.0479 -7.225035 6.048092 
1 1 1   12   10    5 o   34.361   2.3607   12.271   1.5237   13.513   2.7036   11.693   1.8445   35.266   3.8331   33.455   2.7567 1.811272 4.721439 
1 1 1   12   10    6 o   17.066   4.1592   3.6126   1.8220   6.0310   2.7658   1.7582   2.4218   20.714   6.1982   13.417   5.5477 7.296500 8.318342 
1 1 1   12   10    7 o   13.782   5.5674   2.3053   2.3761   2.3053   2.3761  ?   ?    13.782   5.5674  ?   ?       ?      ? 
1 1 1   12   10    8 f   27.674   3.5026   0.0000   0.0000  ?   ?    8.6977   1.9386  ?   ?    27.674   3.5026      ?      ? 
1 1 1   12   11    0 o   28.988   2.9550   9.6156   1.4200   7.2966   2.6352   10.564   1.6856   25.740   5.3003   32.235   2.6145 -6.495295 5.910031 
1 1 1   12   11    1 o   56.773   2.0182   33.873   2.0339   30.570   3.7968   35.203   2.4086   54.506   3.4830   59.039   2.0398 -4.533512 4.036312 
1 1 1   12   11    2 o   29.749   2.5748   9.2618   1.4466   9.0945   2.4743   9.3488   1.7831   29.339   4.2167   30.160   2.9560 -0.8206711 5.149668 
1 1 1   12   11    3 o   47.834   2.0666   23.928   1.6793   22.985   3.3977   24.232   1.9317   46.799   3.6301   48.869   1.9764 -2.070137 4.133212 
1 1 1   12   11    4 f   55.384   2.0687   0.0000   0.0000  ?   ?    31.390   2.2914  ?   ?    55.384   2.0687      ?      ? 
1 1 1   12   11    5 o   16.214   3.3748   3.4721   1.4154  -0.4620   2.7385   4.9060   1.6533   11.725   5.3315   20.704   4.1391 -8.978930 6.749637 
1 1 1   12   11    6 o   14.211   4.2481   1.4983   2.2443   3.8494   3.1037  -1.0784   3.2491   16.714   6.4849   11.709   5.4892 5.004968 8.496158 
1 1 1   12   11    7 o   16.466   3.7623   3.9947   1.4644   2.3666   3.0554   4.4803   1.6686   14.079   6.0425   18.854   4.4843 -4.774960 7.524697 
1 1 1   12   11    8 o   25.652   3.4896   0.0000   0.0000  ?   ?    7.7153   1.7903  ?   ?    25.652   3.4896      ?      ? 
1 1 1   12   12    0 o   62.298   1.7823   39.393   2.2204   38.808   3.1158   39.997   3.1652   61.828   2.5197   62.767   2.5214 -0.9392738 3.564557 
1 1 1   12   12    1 o   72.159   1.8327   52.502   2.6254   48.649   3.4659   57.689   4.0214   69.131   2.5068   75.188   2.6742 -6.057846 3.665429 
1 1 1   12   12    2 o   77.216   2.2973   61.274   3.3647   63.559   5.7896   60.108   4.1345   77.870   3.7175   76.563   2.7001 1.307289 4.594597 
1 1 1   12   12    4 o   38.422   2.3926   0.0000   0.0000  ?   ?    15.228   1.8386  ?   ?    38.422   2.3926      ?      ? 
1 1 1   12   12    5 o   26.129   2.9014   6.8480   1.4015   9.8278   2.6754   5.7212   1.6452   29.329   4.5610   22.930   3.5876 6.399677 5.802880 
1 1 1   12   12    6 o   21.701   4.7625   7.2693   2.3382   8.0547   3.0443   6.1393   3.6514   23.857   6.2901   19.545   7.1527 4.312012 9.525009 
1 1 1   12   12    7 o   16.375   5.1231   0.0000   0.0000  ?   ?    3.5702   1.8615  ?   ?    16.375   5.1231      ?      ? 
1 1 1   12   13    0 o   45.245   1.9924   20.887   1.7945   20.685   2.4186   21.135   2.6765   45.045   2.6847   45.445   2.9448 -0.4002724 3.984884 
1 1 1   12   13    1 o   26.458   2.8652   7.4039   1.5030   7.2208   2.2593   7.5492   2.0130   26.064   4.3342   26.851   3.7485 -0.7870312 5.730310 
1 1 1   12   13    2 o   68.191   2.7607   0.0000   0.0000  ?   ?    47.877   3.7651  ?   ?    68.191   2.7607      ?      ? 
1 1 1   12   13    3 o   30.910   3.0355   11.062   1.7108   7.5182   2.5268   14.062   2.3246   25.318   5.1689   36.503   3.1842 -11.18458 6.070956 
1 1 1   12   13    4 o   18.008   3.7105   3.7002   1.6623   0.8379   2.3079   6.7861   2.3964   12.392   5.2829   23.625   5.2116 -11.23246 7.420906 
1 1 1   12   13    5 o   15.212   4.5476   2.6218   2.3187   2.0312   2.9354   3.6019   3.7814   14.127   5.9877   16.298   6.8463 -2.170979 9.095259 
1 1 1   12   13    6 o   11.797   3.6510   1.0119   1.4726   0.0292   3.2986   1.2565   1.6457   12.178   5.6511   11.416   4.6244 0.7623940 7.302036 
1 1 1   12   13    7 o   21.582   4.2542   0.0000   0.0000  ?   ?    5.6738   1.7709  ?   ?    21.582   4.2542      ?      ? 
1 1 1   12   14    0 o   23.158   3.3914   5.9223   1.5180   6.4829   2.2193   5.4296   2.0808   24.233   4.7485   22.084   4.8432 2.149134 6.782709 
1 1 1   12   14    1 o   42.134   2.0129   18.293   1.6944   18.472   2.3502   18.099   2.4452   42.380   2.7727   41.888   2.9187 0.4918938 4.025801 
1 1 1   12   14    2 o   33.464   2.6242   11.887   1.7467   12.958   2.6444   11.059   2.3265   34.732   3.8068   32.197   3.6130 2.535820 5.248367 
1 1 1   12   14    3 o   15.114   3.8781   2.3850   1.5453   1.4694   2.1175   3.4282   2.2603   13.244   5.2947   16.984   5.6680 -3.740646 7.756268 
1 1 1   12   14    4 f   37.803   2.3020   15.306   1.7403   15.289   2.4460   15.324   2.4767   37.796   3.2358   37.810   3.2752 -0.1344681E-01 4.604029 
1 1 1   12   14    5 o   30.663   2.9037   10.787   1.7779   10.201   2.4338   11.458   2.6035   29.794   4.0844   31.531   4.1284 -1.737698 5.807402 
1 1 1   12   14    6 f   15.657   4.4338   3.6153   2.1610   2.4467   3.6452   4.2486   2.6835   14.497   6.4038   16.817   6.1340 -2.320004 8.867613 
1 1 1   12   15    0 o   30.861   2.5119   9.9866   1.5457   10.796   2.1788   9.1664   2.1931   32.186   3.3847   29.537   3.7125 2.649532 5.023811 
1 1 1   12   15    1 o   40.216   2.2721   16.992   1.8242   17.803   2.5529   16.145   2.6076   41.268   3.0930   39.165   3.3290 2.103394 4.544109 
1 1 1   12   15    2 o   31.727   2.5713   10.725   1.6247   12.178   2.3935   9.4828   2.2127   33.762   3.5446   29.693   3.7259 4.068796 5.142629 
1 1 1   12   15    3 o   22.844   3.5895   6.2858   1.6658   4.0803   2.3200   8.6330   2.3934   18.000   5.7321   27.687   4.3222 -9.686954 7.179010 
1 1 1   12   15    4 o   14.043   4.2795   1.7910   2.2276   2.5950   2.8171   0.4496   3.6390   14.789   6.0289   13.296   6.0751 1.492828 8.558905 
1 1 1   12   15    5 o   14.407   4.4643   2.3264   2.4611   3.0229   3.6143   1.7242   3.3605   15.103   6.5285   13.711   6.0910 1.391426 8.928645 
1 1 1   12   15    6 o   9.7270   3.2389  -1.2222   1.6365  -1.4269   2.3668  -1.0347   2.2653   9.6719   4.5756   9.7820   4.5855 -0.1101456 6.477895 
1 1 1   12   16    0 o   18.310   3.6812   3.8273   1.4154   4.7841   2.1398   3.0831   1.8873   20.208   5.2484   16.412   5.1632 3.796600 7.362363 
1 1 1   12   16    1 o   21.846   3.7294   5.6763   1.6114   5.6407   2.3392   5.7084   2.2230   21.695   5.4047   21.997   5.1403 -0.3022289 7.458775 
1 1 1   12   16    2 o   17.478   3.9755   3.8121   1.6096   4.5271   2.2114   3.0064   2.3474   19.051   5.4983   15.905   5.7433 3.146186 7.950924 
1 1 1   12   16    3 f   38.830   4.2679   21.391   2.7725   26.321   3.4874   12.922   4.5704   48.799   3.5732   28.861   7.7520 19.93728 8.535866 
1 1 1   12   16    4 o   49.826   3.5410   30.478   3.3517   20.813   4.6169   41.248   4.8737   39.855   5.7920   59.796   4.0752 -19.94132 7.082043 
1 1 1   12   16    5 o   47.766   2.2030   25.387   2.0854   23.744   3.0862   26.768   2.8289   45.964   3.3572   49.568   2.8535 -3.603821 4.406055 
1 1 1   12   16    6 o   18.790   4.0314   5.5849   1.7066   4.4842   2.5873   6.4325   2.2705   16.455   6.0210   21.125   5.3626 -4.670248 8.062875 
1 1 1   12   17    0 o   14.329   3.9718   1.8619   1.6725   2.5415   2.4056   1.2261   2.3268   15.430   5.7788   13.229   5.4503 2.200888 7.943552 
1 1 1   12   17    1 o   41.992   2.1257   18.603   1.7705   18.122   2.3466   19.239   2.6979   41.500   2.8272   42.485   3.1751 -0.9853325 4.251359 
1 1 1   12   17    2 o   60.465   2.9482   40.886   3.5167   40.227   4.6076   41.805   5.4431   60.421   3.8129   60.509   4.4978 -0.8799362E-01 5.896455 
1 1 1   12   17    3 o   33.331   4.3428   16.110   2.5840   10.546   4.2981   19.260   3.2337   25.465   7.7483   41.197   3.9247 -15.73117 8.685588 
1 1 1   12   17    4 o   12.971   3.8097   1.7277   1.6643   0.7376   2.3529   2.7190   2.3543   11.610   5.1348   14.332   5.6293 -2.721458 7.619386 
1 1 1   12   17    5 o   13.302   3.7449   1.9795   1.5925   0.4394   2.5346   2.9840   2.0469   11.630   5.2238   14.974   5.3675 -3.343542 7.489880 
1 1 1   12   18    0 o   24.289   3.3896   6.8846   1.5825   6.0092   2.1161   7.9952   2.3837   22.472   4.8466   26.106   4.7402 -3.634026 6.779267 
1 1 1   12   18    1 o   14.080   4.1225   1.5295   2.0475   2.9644   2.4096  -2.1976   3.8835   15.807   5.8080   12.353   5.8522 3.453970 8.245041 
1 1 1   12   18    2 o   36.921   3.5598   17.108   2.3968   14.448   3.8371   18.811   3.0693   32.938   6.0509   40.904   3.7519 -7.966053 7.119685 
1 1 1   12   18    3 o   14.310   4.0785   1.7013   1.8184  -0.1244   2.2489   5.1491   3.0904   10.584   4.8178   18.035   6.5822 -7.450864 8.157017 
1 1 1   12   18    4 o   26.707   3.2613   8.7777   1.7070   8.7713   2.3898   8.7844   2.4390   26.960   4.4321   26.455   4.7853 0.5050125 6.522532 
1 1 1   12   19    0 o   19.269   7.5980   5.6133   4.3043   5.6133   4.3043  ?   ?    19.269   7.5980  ?   ?       ?      ? 
1 1 1   12   19    1 o   22.243   3.8921   6.3465   1.7740   4.2914   2.3795   8.9181   2.6618   17.811   5.8155   26.674   5.1742 -8.862677 7.784109 
1 1 1   12   19    2 f   14.259   3.8749   2.5256   1.5658   1.9347   2.1593   3.1810   2.2739   13.173   5.3131   15.344   5.6417 -2.171485 7.749708 
1 1 1   12   19    3 o   11.866   3.9254  -0.2198   2.1173   0.1589   3.9794  -0.3693   2.5007   12.977   6.0823   10.755   4.9638 2.221800 7.850716 
1 1 1   12   19    4 o   17.436   4.0057   4.5530   1.6636   3.3096   2.3697   5.7613   2.3361   15.001   5.7051   19.872   5.6244 -4.870763 8.011359 
1 1 1   12   20    0 o   10.373   3.3875  -1.0325   1.6889   0.3139   2.3783  -2.4024   2.3989   11.548   5.1277   9.1990   4.4279 2.348704 6.774902 
1 1 1   12   20    1 o   29.607   2.8777   10.197   1.6959   9.2763   2.2686   11.364   2.5532   28.149   4.0297   31.065   4.1094 -2.916195 5.755483 
1 1 1   12   20    2 o   33.670   2.5982   12.963   1.7449   11.767   2.3928   14.321   2.5499   31.933   3.7466   35.408   3.6008 -3.475252 5.196386 
1 1 1   12   20    3 o   20.020   4.7264   6.2402   2.1149   7.8505   3.7721   5.5020   2.5540   20.842   7.3046   19.199   5.9997 1.642782 9.452708 
1 1 1   12   21    0 o   19.664   4.0034   5.4444   1.6664   4.7083   2.2815   6.2862   2.4398   18.159   5.6696   21.169   5.6538 -3.010677 8.006877 
1 1 1   12   21    1 o   46.989   2.0399   24.060   1.9153   23.908   2.6515   24.227   2.7697   46.911   2.8261   47.067   2.9423 -0.1554298 4.079732 
1 1 1   12   21    2 o   29.404   3.0373   10.449   1.7808   9.6991   2.5229   11.193   2.5140   28.123   4.4854   30.685   4.0965 -2.561756 6.074563 
1 1 1   12   22    0 o   11.677   3.5991   0.7135   1.6223   1.5814   2.2175  -0.2859   2.3797   12.666   5.2772   10.688   4.8955 1.978543 7.198248 
1 1 1   12   22    1 o   23.846   3.5600   7.5351   1.6423   7.4351   2.2579   7.6475   2.3932   23.837   4.9042   23.856   5.1618 -0.1932716E-01 7.120034 
1 1 1   12   23    0 o   14.168   3.8771   2.9891   1.6442   4.1283   2.2652   1.7203   2.3905   16.089   5.6584   12.247   5.3018 3.842227 7.754179 
1 1 1   13    0    0 o   82.663   2.7577   69.194   4.5481   69.194   4.5481  ?   ?    82.663   2.7577  ?   ?  0.000000 0.000000 
1 1 1   13    0    1 o   34.510   3.2752   12.378   2.2228   12.378   2.2228  ?   ?    34.510   3.2752  ?   ?  0.000000 0.000000 
1 1 1   13    0    3 f   48.772   2.6028   24.307   2.5236   24.307   2.5236  ?   ?    48.772   2.6028  ?   ?  0.000000 0.000000 
1 1 1   13    0    4 o   17.217   6.6768   4.3775   2.1772   4.3775   2.1772  ?   ?    17.217   6.6768  ?   ?  0.000000 0.000000 
1 1 1   13    0    5 o   21.311   5.6447   5.7361   2.0735   5.7361   2.0735  ?   ?    21.311   5.6447  ?   ?  0.000000 0.000000 
1 1 1   13    0    6 o   8.4396   5.5542   0.3295   2.2893   0.3295   2.2893  ?   ?    8.4396   5.5542  ?   ?  0.000000 0.000000 
1 1 1   13    0    7 o   12.295   6.2763   2.7250   1.9256   2.7250   1.9256  ?   ?    12.295   6.2763  ?   ?  0.000000 0.000000 
1 1 1   13    1    0 o   85.194   1.9611   73.934   3.3409   72.282   4.6886   75.638   4.7619   84.221   2.7835   86.166   2.7632 -1.944672 3.922137 
1 1 1   13    1    1 o   44.739   1.9037   20.426   1.6983   19.243   2.4474   21.525   2.3585   43.449   2.8164   46.029   2.5620 -2.580166 3.807361 
1 1 1   13    1    2 o   62.649   1.7804   40.052   2.2291   37.919   3.1184   42.281   3.1875   60.922   2.5594   64.375   2.4757 -3.452778 3.560817 
1 1 1   13    1    3 o   20.324   3.2420   4.6501   1.2883   4.1589   1.8543   5.1085   1.7912   19.154   4.8366   21.494   4.3186 -2.340136 6.484082 
1 1 1   13    1    4 o   28.312   2.6058   8.6342   1.4658   9.7106   2.0750   7.5619   2.0710   30.207   3.4345   26.416   3.9198 3.790710 5.211647 
1 1 1   13    1    5 o   14.536   4.2639   1.2222   1.7367   3.8897   3.6700   0.4525   1.9714   17.775   7.0136   11.296   4.8512 6.478372 8.527858 
1 1 1   13    1    6 o   8.8219   4.2300  -2.0507   2.1373  -2.0507   2.1373  ?   ?    8.8219   4.2300  ?   ?       ?      ? 
1 1 1   13    1    7 f   10.525   3.3070   0.2170   1.4049  -0.2793   1.9622   0.7390   2.0125   9.8622   4.4921   11.188   4.8544 -1.326015 6.613926 
1 1 1   13    2    0 o   68.943   1.8757   48.301   2.5847   45.982   3.5941   50.784   3.7197   67.222   2.6733   70.664   2.6319 -3.441658 3.751496 
1 1 1   13    2    1 o   38.516   2.1141   15.149   1.6274   15.974   2.3393   14.375   2.2654   39.540   2.9581   37.492   3.0212 2.047848 4.228235 
1 1 1   13    2    2 o   85.654   2.7919   0.0000   0.0000  ?   ?    75.278   4.7827  ?   ?    85.654   2.7919      ?      ? 
1 1 1   13    2    3 o   38.988   1.9088   15.746   1.4771   14.752   2.1823   16.587   2.0067   37.762   2.8895   40.213   2.4950 -2.451275 3.817628 
1 1 1   13    2    4 o   54.843   2.4714   0.0000   0.0000  ?   ?    31.078   2.7108  ?   ?    54.843   2.4714      ?      ? 
1 1 1   13    2    6 o   12.281   5.0223   1.3801   1.9612   1.3801   1.9612  ?   ?    12.281   5.0223  ?   ?       ?      ? 
1 1 1   13    2    7 o   12.493   3.6329   1.4650   1.4745   2.3821   2.1819   0.6941   2.0004   13.864   5.4253   11.122   4.8329 2.742533 7.265772 
1 1 1   13    3    0 o   47.012   1.9993   22.495   1.8776   21.038   2.6013   24.081   2.7129   45.413   2.8640   48.611   2.7904 -3.198296 3.998611 
1 1 1   13    3    1 o   93.261   2.8831   0.0000   0.0000  ?   ?    88.855   5.3776  ?   ?    93.261   2.8831      ?      ? 
1 1 1   13    3    3 o   34.034   2.3562   11.962   1.5815   13.226   2.4939   11.113   2.0454   35.423   3.5201   32.645   3.1328 2.778458 4.712309 
1 1 1   13    3    4 o   51.220   1.8822   26.997   1.9130   29.258   2.9336   25.324   2.5233   52.991   2.7680   49.449   2.5514 3.541832 3.764473 
1 1 1   13    3    5 o   42.362   2.2594   19.561   1.8624   17.112   2.8592   21.366   2.4545   39.634   3.6071   45.090   2.7218 -5.456287 4.518736 
1 1 1   13    3    6 o   19.502   7.1648   6.1733   3.6669   6.1733   3.6669  ?   ?    19.502   7.1648  ?   ?       ?      ? 
1 1 1   13    3    7 o   9.2687   3.0475  -0.8818   1.3849  -0.4798   1.9323  -1.3064   1.9859   9.6058   4.4048   8.9317   4.2126 0.6740980 6.094939 
1 1 1   13    4    0 o   17.927   3.6254   3.6097   1.4326   2.0643   2.2384   4.6818   1.8644   15.119   5.5917   20.735   4.6161 -5.616200 7.250875 
1 1 1   13    4    1 f   37.723   2.0362   14.652   1.5234   13.686   2.2572   15.460   2.0645   36.509   3.0913   38.938   2.6511 -2.428734 4.072416 
1 1 1   13    4    2 f   31.621   2.2710   10.454   1.4207   9.4527   2.0989   11.301   1.9300   30.113   3.4850   33.129   2.9128 -3.015770 4.541931 
1 1 1   13    4    3 o   15.310   3.6173   2.4882   1.3419   3.5522   1.9595   1.5484   1.8415   17.508   5.2126   13.111   5.0167 4.396496 7.234562 
1 1 1   13    4    4 o   29.284   2.5386   9.2607   1.4735   8.1236   2.1176   10.328   2.0516   27.368   3.8686   31.199   3.2879 -3.830187 5.077101 
1 1 1   13    4    5 o   19.286   3.5551   4.6197   1.3897   4.2689   2.0228   4.9333   1.9123   18.421   5.2402   20.150   4.8058 -1.729366 7.110240 
1 1 1   13    4    7 o   12.937   3.6025   1.8420   1.3828   1.2692   1.9186   2.4612   1.9949   11.872   4.9250   14.003   5.2588 -2.131261 7.204918 
1 1 1   13    5    0 o   26.329   2.8741   7.3733   1.4494   5.8490   2.0514   8.8923   2.0479   23.260   4.5728   29.398   3.4831 -6.138178 5.748277 
1 1 1   13    5    1 o   20.949   3.3702   5.0821   1.4123   3.2585   2.2274   6.3082   1.8263   17.295   5.6265   24.604   3.7114 -7.309483 6.740351 
1 1 1   13    5    2 o   55.377   1.8109   31.647   1.9858   28.998   2.9403   33.869   2.6928   53.121   2.7675   57.633   2.3362 -4.511742 3.621727 
1 1 1   13    5    3 o   29.971   2.3957   9.6274   1.4122   8.7096   2.1293   10.348   1.8869   28.499   3.7357   31.443   3.0004 -2.944139 4.791492 
1 1 1   13    5    4 o   47.658   2.8219   23.830   2.6898   23.830   2.6898  ?   ?    47.658   2.8219  ?   ?       ?      ? 
1 1 1   13    5    5 o   50.828   2.5811   0.0000   0.0000  ?   ?    27.380   2.6238  ?   ?    50.828   2.5811      ?      ? 
1 1 1   13    5    7 o   20.482   3.4348   5.4266   1.3935   4.6558   2.0077   6.1430   1.9355   18.670   5.1917   22.294   4.4986 -3.623981 6.869552 
1 1 1   13    6    0 f   13.905   3.7840   1.5484   1.4081   1.1613   2.6101   1.7072   1.6723   14.272   5.8081   13.538   4.8517 0.7334490 7.567919 
1 1 1   13    6    1 o   32.809   2.2613   11.123   1.4829   10.625   2.0859   11.632   2.1086   32.048   3.2544   33.571   3.1406 -1.522636 4.522644 
1 1 1   13    6    2 o   32.874   2.3198   11.501   1.4870   9.3934   2.2103   13.243   2.0098   29.886   3.6978   35.862   2.8021 -5.976524 4.639613 
1 1 1   13    6    3 o   33.399   2.4574   12.275   1.5714   10.038   2.4478   13.843   2.0495   30.368   4.0303   36.430   2.8130 -6.061924 4.914852 
1 1 1   13    6    4 o   23.356   3.4288   6.5188   1.5431   6.0973   2.2955   6.8664   2.0844   22.350   5.2240   24.362   4.4427 -2.012510 6.857672 
1 1 1   13    6    5 o   12.864   5.1569   1.6993   2.0166   1.6993   2.0166  ?   ?    12.864   5.1569  ?   ?       ?      ? 
1 1 1   13    6    6 o   19.070   4.8732   0.0000   0.0000  ?   ?    4.7465   1.8657  ?   ?    19.070   4.8732      ?      ? 
1 1 1   13    6    7 o   27.181   2.7495   8.5111   1.4592   9.5023   2.3713   7.9070   1.8512   28.063   4.2250   26.298   3.5197 1.765779 5.498953 
1 1 1   13    7    0 o   15.660   3.7994   2.3080   1.3964   3.4162   2.3477   1.7013   1.7371   17.743   5.7765   13.576   4.9369 4.166591 7.598753 
1 1 1   13    7    1 o   42.896   2.1619   18.555   1.5889   19.854   3.2646   18.152   1.8189   43.522   3.7505   42.271   2.1515 1.250793 4.323833 
1 1 1   13    7    2 f   21.851   3.1683   5.1908   1.3221   6.2070   2.0882   4.5110   1.7080   23.585   4.5909   20.117   4.3678 3.467997 6.336671 
1 1 1   13    7    3 o   17.241   3.6704   3.5038   1.3549   3.4149   2.1433   3.5629   1.7486   17.003   5.5191   17.479   4.8400 -0.4755783 7.340758 
1 1 1   13    7    4 o   13.038   3.6132   1.5156   1.4105   0.6884   2.0463   2.2644   1.9468   11.759   4.9925   14.317   5.2244 -2.558061 7.226351 
1 1 1   13    7    5 o   7.9338   3.8785  -3.0387   2.0478  -3.0387   2.0478  ?   ?    7.9338   3.8785  ?   ?       ?      ? 
1 1 1   13    7    6 o   27.571   3.8853   9.6206   1.6988   11.322   3.7876   9.1920   1.9007   26.543   7.0242   28.598   3.3231 -2.055191 7.770627 
1 1 1   13    7    7 o   22.280   3.3728   6.6136   1.4422   6.5162   2.2314   6.6835   1.8900   21.538   5.2259   23.021   4.2652 -1.482521 6.745547 
1 1 1   13    8    0 o   36.546   2.5100   14.829   1.5495   12.009   3.0022   15.853   1.8090   33.604   4.4671   39.488   2.2906 -5.884132 5.020093 
1 1 1   13    8    1 o   19.999   3.5808   4.2478   1.3606   5.4709   2.4260   3.6865   1.6433   21.804   5.5481   18.195   4.5285 3.609415 7.161592 
1 1 1   13    8    2 o   15.382   3.6666   2.7543   1.4123   0.5233   2.7636   3.5429   1.6430   13.169   5.7010   17.595   4.6126 -4.425780 7.333267 
1 1 1   13    8    3 o   22.655   3.7514   6.4474   1.6055   4.9201   2.9895   7.0664   1.9032   19.694   6.5184   25.615   3.7150 -5.921799 7.502720 
1 1 1   13    8    4 o   12.605   3.6901   1.1841   1.5053   0.5833   2.4955   1.5278   1.8874   12.401   5.3935   12.810   5.0376 -0.4094849 7.380164 
1 1 1   13    8    5 o   7.6322   3.6490   0.0000   0.0000  ?   ?   -1.5943   1.5618  ?   ?    7.6322   3.6490      ?      ? 
1 1 1   13    8    6 o   38.089   2.2566   16.182   1.6589   15.730   2.6843   16.461   2.1100   37.121   3.6156   39.058   2.7012 -1.937164 4.513190 
1 1 1   13    9    0 o   42.221   2.1001   18.653   1.6268   17.592   2.9066   19.137   1.9631   41.073   3.5383   43.369   2.2633 -2.295155 4.200216 
1 1 1   13    9    1 o   15.430   3.8971   2.2014   1.3502   3.2491   2.7574   1.8709   1.5486   17.336   6.2282   13.523   4.6860 3.812115 7.794185 
1 1 1   13    9    2 o   31.308   2.6187   10.802   1.5191   9.6979   2.6101   11.368   1.8680   29.613   4.4070   33.003   2.8301 -3.389812 5.237463 
1 1 1   13    9    3 o   39.891   2.1784   16.701   1.5746   17.400   2.9366   16.420   1.8654   39.975   3.6731   39.808   2.3431 0.1670265 4.356761 
1 1 1   13    9    4 o   18.080   6.2021   4.6138   2.7070   4.6138   2.7070  ?   ?    18.080   6.2021  ?   ?       ?      ? 
1 1 1   13    9    5 o   34.738   3.1302   0.0000   0.0000  ?   ?    13.274   2.1747  ?   ?    34.738   3.1302      ?      ? 
1 1 1   13    9    6 o   12.117   3.7338   0.7697   1.8017   2.0676   2.3412  -1.1152   2.8215   13.490   5.4971   10.745   5.0542 2.744404 7.467506 
1 1 1   13   10    0 o   21.907   3.6426   5.8115   1.4550   4.1836   2.9211   6.3486   1.6780   19.133   6.4434   24.680   3.3995 -5.546539 7.285228 
1 1 1   13   10    1 o   35.660   2.4335   13.867   1.5817   12.266   2.7915   14.624   1.9196   33.662   4.1464   37.658   2.5487 -3.996586 4.867049 
1 1 1   13   10    2 o   12.959   3.8304   0.8466   1.4058   2.0352   3.0155   0.5166   1.5891   15.266   6.2328   10.651   4.4543 4.615532 7.660866 
1 1 1   13   10    3 o   15.086   3.7487   2.6860   1.4388   1.4045   2.5637   3.2752   1.7384   13.599   5.6705   16.573   4.9048 -2.973722 7.497443 
1 1 1   13   10    4 o   8.7045   4.3374   0.0000   0.0000  ?   ?   -5.9320   3.0313  ?   ?    8.7045   4.3374      ?      ? 
1 1 1   13   10    5 o   10.771   3.4481   0.1013   1.6011  -0.7591   2.5455   0.6645   2.0595   10.445   4.8897   11.098   4.8629 -0.6537838 6.896196 
1 1 1   13   10    6 o   12.794   5.5898   1.4271   2.7052   1.4271   2.7052  ?   ?    12.794   5.5898  ?   ?       ?      ? 
1 1 1   13   11    0 o   29.878   2.7562   9.1600   1.5117   10.376   2.8144   8.6672   1.7921   30.894   4.5549   28.862   3.1047 2.032057 5.512327 
1 1 1   13   11    1 o   47.235   2.1054   22.629   1.8109   25.294   3.4131   21.585   2.1364   48.686   3.5052   45.784   2.3331 2.901752 4.210706 
1 1 1   13   11    2 o   50.675   2.0238   27.872   1.8651   24.672   3.3079   29.364   2.2584   47.907   3.4524   53.443   2.1129 -5.535973 4.047659 
1 1 1   13   11    5 o   45.213   2.3987   23.268   1.8363   22.280   3.6576   23.602   2.1233   43.135   4.2397   47.290   2.2449 -4.155006 4.797341 
1 1 1   13   11    6 o   31.008   5.5824   13.919   3.3358   13.919   3.3358  ?   ?    31.008   5.5824  ?   ?       ?      ? 
1 1 1   13   12    0 o   16.827   3.9048   3.2627   1.4708   3.4441   2.5185   3.1688   1.8118   17.140   5.9724   16.514   5.0319 0.6260452 7.809588 
1 1 1   13   12    1 o   25.682   3.5705   8.8340   1.4851   5.4059   3.0607   9.8895   1.6984   20.554   6.5877   30.810   2.7563 -10.25540 7.141096 
1 1 1   13   12    2 o   20.765   3.7314   5.2449   1.4779   5.2605   2.6634   5.2380   1.7765   20.186   6.0908   21.345   4.3123 -1.159035 7.462865 
1 1 1   13   12    4 o   12.582   3.2360   1.0647   1.5333  -6.3342   2.9709   3.7512   1.7902   8.2752   4.1446   16.888   4.9708 -8.613004 6.471979 
1 1 1   13   12    5 f   13.636   3.6472   2.3273   1.4172   0.5910   2.7834   2.9349   1.6466   12.154   5.4659   15.118   4.8305 -2.964569 7.294494 
1 1 1   13   13    0 o   12.486   3.7072   0.9666   1.4035   0.1981   2.9833   1.1850   1.5904   13.091   5.7867   11.882   4.6356 1.208737 7.414482 
1 1 1   13   13    1 o   14.207   3.7970   1.8148   1.4038   3.4657   2.5216   1.0734   1.6899   16.739   5.9617   11.675   4.7039 5.064315 7.594031 
1 1 1   13   13    2 o   14.309   6.1755   0.0000   0.0000  ?   ?    1.7075   3.2244  ?   ?    14.309   6.1755      ?      ? 
1 1 1   13   13    3 o   18.167   5.0721   0.0000   0.0000  ?   ?    4.2202   1.9125  ?   ?    18.167   5.0721      ?      ? 
1 1 1   13   13    4 o   39.196   2.4036   17.631   1.6524   16.506   3.1099   18.073   1.9505   37.150   4.1855   41.243   2.3646 -4.092136 4.807289 
1 1 1   13   13    5 o   24.011   3.6300   7.7845   1.5021   7.4420   3.0192   7.8971   1.7316   21.579   6.4798   26.444   3.2741 -4.864870 7.259950 
1 1 1   13   14    0 o   19.006   3.8711   4.4691   1.5389   4.4403   2.0100   4.5099   2.3920   19.115   5.1439   18.897   5.7864 0.2179260 7.742221 
1 1 1   13   14    1 o   12.668   4.0186  -0.0468   2.1541   1.0623   2.6689  -2.1194   3.6483   13.266   5.6691   12.069   5.6973 1.197865 8.037296 
1 1 1   13   14    2 o   13.773   5.7008   0.0000   0.0000  ?   ?    1.9074   2.5615  ?   ?    13.773   5.7008      ?      ? 
1 1 1   13   14    3 o   40.205   2.5512   17.176   1.7761   21.184   3.6607   15.942   2.0312   41.906   4.3678   38.505   2.6376 3.400486 5.102396 
1 1 1   13   14    4 o   34.525   3.3788   14.327   1.6718   15.026   3.9392   14.173   1.8463   32.601   6.2651   36.449   2.5327 -3.848469 6.757631 
1 1 1   13   15    0 o   51.890   2.6431   27.073   2.4802   35.121   4.8582   24.236   2.8845   55.940   4.3424   47.840   3.0147 8.099743 5.286258 
1 1 1   13   15    2 o   29.606   2.9077   10.231   1.7113   11.299   2.4131   9.1516   2.4272   31.433   3.8384   27.779   4.3687 3.653904 5.815427 
1 1 1   13   15    3 o   12.294   3.6493   0.9031   1.6817   2.9955   2.3157  -1.4321   2.4464   14.832   5.6400   9.7554   4.6325 5.076364 7.298575 
1 1 1   13   15    4 o   15.178   4.0284   3.1520   1.7155   4.7860   2.5447   1.7907   2.3227   17.607   6.0140   12.750   5.3613 4.856295 8.056762 
1 1 1   13   16    1 o   32.037   2.7236   11.341   1.7097   8.7274   2.2398   14.990   2.6466   27.509   4.0711   36.565   3.6190 -9.056185 5.447145 
1 1 1   13   16    2 o   12.438   3.7679   1.4148   1.6734   1.5145   2.2851   1.2995   2.4575   12.489   5.2878   12.386   5.3692 0.1029558 7.535807 
1 1 1   13   16    3 o   16.949   4.1275   3.8045   1.7567   2.2020   2.3044   6.0279   2.7144   13.663   5.4979   20.234   6.1577 -6.571285 8.254944 
1 1 1   13   17    0 o   54.663   2.0606   32.234   2.2525   32.468   3.1705   31.996   3.2007   54.899   2.8876   54.426   2.9404 0.4725304 4.121174 
1 1 1   13   17    1 o   39.364   2.2853   17.242   1.7939   15.570   2.4645   19.126   2.6163   37.242   3.3087   41.485   3.1533 -4.243198 4.570652 
1 1 1   13   17    2 o   36.432   2.4002   14.928   1.7386   13.630   2.5020   16.140   2.4176   34.636   3.6119   38.229   3.1620 -3.593548 4.800402 
1 1 1   13   17    3 o   10.558   3.4667  -0.4975   1.7300  -1.9486   2.2236   1.7279   2.7537   8.6204   4.1729   12.496   5.5370 -3.875276 6.933331 
1 1 1   13   18    0 o   15.698   3.9569   3.4698   1.6165   4.3338   2.2120   2.4793   2.3682   17.443   5.6014   13.953   5.5905 3.490382 7.913868 
1 1 1   13   18    1 o   33.371   2.5484   12.696   1.6820   14.707   2.3891   10.720   2.3684   36.338   3.2874   30.404   3.8949 5.934021 5.096780 
1 1 1   13   18    2 o   15.189   3.8214   3.1977   1.5718   4.8913   2.2456   1.5710   2.2008   18.152   5.6163   12.227   5.1836 5.925494 7.642802 
1 1 1   13   19    0 o   43.457   2.1262   20.603   1.8439   18.848   2.5401   22.558   2.6809   41.432   3.0654   45.481   2.9472 -4.049149 4.252364 
1 1 1   13   19    1 o   32.431   2.5499   12.077   1.6346   9.8835   2.1988   14.788   2.4439   28.926   3.8008   35.936   3.4003 -7.010458 5.099842 
1 1 1   13   20    0 o   13.212   3.7854   2.3334   1.5563   2.0913   2.1974   2.5770   2.2044   12.834   5.2936   13.591   5.4126 -0.7575750 7.570851 
1 1 1   14    0    0 o   32.918   3.3194   11.443   2.1451   11.443   2.1451  ?   ?    32.918   3.3194  ?   ?  0.000000 0.000000 
1 1 1   14    0    1 o   20.246   5.6534   5.2145   1.9786   5.2145   1.9786  ?   ?    20.246   5.6534  ?   ?  0.000000 0.000000 
1 1 1   14    0    2 o   28.467   3.8288   8.9160   2.1184   8.9160   2.1184  ?   ?    28.467   3.8288  ?   ?  0.000000 0.000000 
1 1 1   14    0    4 o   11.777   6.3850   2.5550   2.0816   2.5550   2.0816  ?   ?    11.777   6.3850  ?   ?  0.000000 0.000000 
1 1 1   14    1    0 o   46.465   1.9713   22.506   1.8232   20.978   2.6454   23.889   2.5162   44.854   2.9489   48.076   2.6169 -3.221462 3.942633 
1 1 1   14    1    1 o   34.667   2.2682   12.705   1.5706   12.147   2.2387   13.245   2.2040   33.860   3.3059   35.475   3.1065 -1.614895 4.536406 
1 1 1   14    1    2 o   62.922   1.8852   41.320   2.3672   38.010   3.2394   45.113   3.4678   60.203   2.6904   65.642   2.6414 -5.439423 3.770369 
1 1 1   14    1    4 o   18.309   3.2234   4.2766   1.4343   1.1892   2.0583   7.1911   1.9998   11.876   5.0228   24.743   4.0412 -12.86671 6.446726 
1 1 1   14    1    5 o   12.937   3.9320   0.4220   2.1400   3.6978   2.8357  -3.9113   3.2615   16.033   6.2032   9.8412   4.8335 6.191882 7.863981 
1 1 1   14    2    0 o   67.420   1.8444   47.015   2.4856   44.954   3.4933   49.129   3.5375   65.886   2.6510   68.953   2.5652 -3.067329 3.688876 
1 1 1   14    2    1 o   31.815   2.5966   10.915   1.6349   10.458   2.4595   11.276   2.1885   31.037   3.9621   32.593   3.3573 -1.555305 5.193252 
1 1 1   14    2    2 o   41.951   2.1111   18.620   1.7543   18.760   2.6714   18.514   2.3262   41.928   3.1857   41.975   2.7710 -0.4659653E-01 4.222199 
1 1 1   14    2    4 o   25.283   2.9668   7.6719   1.4618   7.1170   2.0802   8.2134   2.0547   23.984   4.5025   26.583   3.8647 -2.599529 5.933677 
1 1 1   14    2    5 o   12.516   3.6252   1.4080   1.5098   0.2254   2.1404   2.5793   2.1301   10.799   4.8267   14.233   5.4102 -3.433430 7.250331 
1 1 1   14    3    0 o   63.832   2.7178   0.0000   0.0000  ?   ?    42.330   3.4696  ?   ?    63.832   2.7178      ?      ? 
1 1 1   14    3    2 f   59.867   2.7236   0.0000   0.0000  ?   ?    37.556   3.2610  ?   ?    59.867   2.7236      ?      ? 
1 1 1   14    3    3 o   41.342   3.7687   0.0000   0.0000  ?   ?    19.250   3.1161  ?   ?    41.342   3.7687      ?      ? 
1 1 1   14    3    4 o   30.568   2.4277   10.442   1.4591   8.1749   1.9690   13.202   2.1729   26.648   3.6946   34.488   3.1503 -7.840481 4.855312 
1 1 1   14    3    5 o   31.665   2.5147   11.376   1.5900   10.698   2.2459   12.057   2.2513   30.597   3.6700   32.733   3.4389 -2.135551 5.029417 
1 1 1   14    4    0 o   30.864   2.9623   10.863   1.6960   7.9475   2.5035   13.336   2.3058   26.210   4.9562   35.518   3.2459 -9.307968 5.924550 
1 1 1   14    4    1 o   36.301   2.2837   13.801   1.6280   10.590   2.1874   17.789   2.4375   31.459   3.4767   41.144   2.9621 -9.684467 4.567422 
1 1 1   14    4    2 o   33.551   6.2645   0.0000   0.0000  ?   ?    14.290   4.0475  ?   ?    33.551   6.2645      ?      ? 
1 1 1   14    4    3 o   27.017   3.4592   8.6723   1.7618   10.363   2.8744   7.6548   2.2298   28.805   5.1778   25.229   4.5886 3.575211 6.918436 
1 1 1   14    4    4 o   28.315   2.5390   9.2442   1.4182   7.8696   2.0347   10.543   1.9778   25.897   3.9283   30.732   3.2178 -4.834356 5.077950 
1 1 1   14    4    5 o   20.272   3.6099   5.4257   1.4642   6.1587   2.1613   4.8041   1.9906   21.612   5.0804   18.931   5.1300 2.680574 7.219886 
1 1 1   14    5    3 o   10.418   3.2993  -0.2188   1.4650  -1.3479   2.1699   0.7269   1.9859   9.4650   4.4464   11.370   4.8755 -1.905509 6.598552 
1 1 1   14    5    4 o   19.273   3.4206   4.9290   1.3210   4.2582   2.0450   5.4094   1.7305   17.548   5.3456   20.997   4.2692 -3.449093 6.841146 
1 1 1   14    5    5 f   23.637   3.4280   7.0345   1.5462   9.0901   2.4691   5.7082   1.9833   26.463   4.8456   20.811   4.8501 5.651552 6.855916 
1 1 1   14    6    0 o   27.641   2.7821   8.3220   1.5289   7.6019   2.2065   8.9870   2.1204   26.343   4.1881   28.940   3.6634 -2.597166 5.564212 
1 1 1   14    6    1 o   28.951   2.6777   9.2757   1.5347   8.2147   2.2260   10.237   2.1187   27.135   4.1017   30.766   3.4432 -3.630825 5.355343 
1 1 1   14    6    3 o   18.242   3.7911   4.4992   1.4850   3.8947   2.4343   4.8575   1.8741   16.810   5.8703   19.675   4.7989 -2.864689 7.582178 
1 1 1   14    6    4 o   34.496   2.2842   13.121   1.5279   13.823   2.5003   12.702   1.9303   34.808   3.5915   34.183   2.8234 0.6250610 4.568456 
1 1 1   14    6    5 o   43.167   3.1403   21.224   2.7112   21.224   2.7112  ?   ?    43.167   3.1403  ?   ?       ?      ? 
1 1 1   14    7    0 o   20.877   3.7840   4.8778   1.5578   7.0344   2.6100   3.6842   1.9416   24.145   5.5223   17.609   5.1748 6.535952 7.567948 
1 1 1   14    7    1 o   23.889   3.3292   6.6451   1.5291   6.9485   2.2719   6.3938   2.0675   24.298   4.8467   23.480   4.5656 0.8182068 6.658437 
1 1 1   14    7    2 o   20.603   5.3450   0.0000   0.0000  ?   ?    5.5359   2.2209  ?   ?    20.603   5.3450      ?      ? 
1 1 1   14    7    3 o   14.256   3.7544   2.5378   1.4000   2.9223   2.2858   2.3071   1.7711   14.859   5.6172   13.653   4.9829 1.206373 7.508838 
1 1 1   14    7    4 o   29.266   2.6025   9.7956   1.4837   9.6793   2.3540   9.8723   1.9112   28.677   4.1044   29.854   3.2008 -1.177584 5.204916 
1 1 1   14    8    0 o   16.289   3.5576   3.3590   1.4221   1.0496   2.4678   4.5071   1.7400   12.961   5.4916   19.617   4.5241 -6.656692 7.115163 
1 1 1   14    8    2 o   10.737   3.3584  -0.1030   1.4944  -1.5350   2.1864   1.1524   2.0472   9.3650   4.4179   12.109   5.0593 -2.744001 6.716768 
1 1 1   14    8    3 o   49.288   2.5331   0.0000   0.0000  ?   ?    26.033   2.4970  ?   ?    49.288   2.5331      ?      ? 
1 1 1   14    9    0 o   10.747   3.1785  -1.0577   1.5203  -7.3090   2.6117   2.1462   1.8697   7.4720   3.7683   14.022   5.1196 -6.549731 6.356938 
1 1 1   14    9    2 o   30.919   3.3715   12.538   1.6340   9.4472   3.1872   13.640   1.9032   26.069   6.1959   35.768   2.6605 -9.698393 6.742972 
1 1 1   14    9    3 o   45.316   2.0097   22.403   1.8058   22.182   2.7224   22.578   2.4131   44.854   3.0347   45.779   2.6356 -0.9248505 4.019483 
1 1 1   14    9    4 o   40.724   5.4747   22.506   4.4590   22.506   4.4590  ?   ?    40.724   5.4747  ?   ?       ?      ? 
1 1 1   14   10    1 o   8.5801   2.9413  -2.2828   1.4600  -3.2553   2.6213  -1.8454   1.7579   9.1514   4.4571   8.0088   3.8392 1.142566 5.882607 
1 1 1   14   10    2 f   26.046   3.6074   9.5548   1.5408   7.0521   3.1099   10.369   1.7738   21.225   6.6179   30.867   2.8732 -9.642118 7.214743 
1 1 1   14   10    3 o   21.900   3.9111   6.5795   1.5735   6.4054   3.3543   6.6286   1.7816   19.735   6.8910   24.066   3.7016 -4.330759 7.822254 
1 1 1   14   11    1 o   18.520   3.8198   4.6526   1.4961   4.0227   2.6207   4.9571   1.8222   16.983   6.0748   20.057   4.6325 -3.073799 7.639563 
1 1 1   14   11    2 o   17.199   3.6272   4.3908   1.4656   2.2636   2.7206   5.2605   1.7397   13.792   5.8010   20.605   4.3558 -6.812931 7.254316 
1 1 1   14   11    3 o   27.565   3.4336   8.8710   1.5824   11.019   3.2677   8.2129   1.8086   28.037   6.0015   27.092   3.3379 0.9450512 6.867224 
1 1 1   14   12    0 o   10.719   3.3868   0.0977   1.4552  -1.0354   2.5953   0.6173   1.7575   10.635   4.9649   10.803   4.6078 -0.1676359 6.773673 
1 1 1   14   12    1 o   16.440   3.6594   4.0738   1.5259   0.9426   3.1965   4.9979   1.7365   12.839   5.8111   20.042   4.4494 -7.203115 7.318846 
1 1 1   14   12    2 f   9.8701   3.1960  -0.4495   1.4493  -3.5369   2.8728   0.6044   1.6785   9.3129   4.5623   10.427   4.4770 -1.114286 6.392056 
1 1 1   14   12    3 o   14.719   3.7390   3.2608   1.4283   2.0182   3.0477   3.6106   1.6168   13.118   5.8175   16.320   4.6986 -3.201453 7.477932 
1 1 1   14   13    0 o   40.513   2.3322   18.452   1.7550   17.477   3.0365   18.940   2.1506   38.885   3.9045   42.141   2.5517 -3.255295 4.664368 
1 1 1   14   13    1 o   14.276   3.6725   2.7775   1.4724   0.5100   2.9366   3.5391   1.7018   12.126   5.5158   16.426   4.8503 -4.299496 7.345038 
1 1 1   14   13    2 o   23.520   3.5502   7.9450   1.5429   5.2048   2.8205   9.1151   1.8431   18.403   6.3292   28.636   3.2181 -10.23359 7.100332 
1 1 1   14   14    0 o   15.206   3.8981   3.1064   1.4225   3.1965   2.9468   3.0790   1.6243   15.061   6.1573   15.351   4.7821 -0.2891760 7.796215 
1 1 1   14   14    1 o   19.856   3.4929   5.6814   1.4370   3.3327   2.7017   6.6080   1.6969   15.502   6.0430   24.209   3.5047 -8.706995 6.985821 
1 1 1   14   14    2 o   11.811   3.6187   1.4888   1.4940   0.3791   3.2460   1.7871   1.6828   11.657   5.4690   11.965   4.7404 -0.3074484 7.237449 
1 1 1   14   15    0 o   11.992   3.6184   1.1964   1.4395   0.5712   2.8360   1.4134   1.6707   12.182   5.4959   11.802   4.7082 0.3807640 7.236877 
1 1 1   14   15    1 o   10.863   3.4240   0.5937   1.4410  -0.0041   2.6767   0.8377   1.7099   11.098   5.1271   10.629   4.5396 0.4694796 6.848023 
1 1 1   14   16    0 o   17.633   3.6587   4.3773   1.4804   5.8929   2.0431   2.7022   2.1480   21.131   4.9214   14.134   5.4152 6.997284 7.317434 
1 1 1   15    0    0 o   6.9271   4.7658  -0.7665   2.0478  -0.7665   2.0478  ?   ?    6.9271   4.7658  ?   ?  0.000000 0.000000 
1 1 1   15    0    1 o   38.507   2.9201   15.760   2.2233   15.760   2.2233  ?   ?    38.507   2.9201  ?   ?  0.000000 0.000000 
1 1 1   15    0    2 o   27.116   4.1179   8.2936   2.1249   8.2936   2.1249  ?   ?    27.116   4.1179  ?   ?  0.000000 0.000000 
1 1 1   15    1    0 o   32.037   2.5455   11.444   1.6285   12.079   2.3000   10.806   2.3060   33.035   3.4812   31.039   3.7148 1.995901 5.091021 
1 1 1   15    1    1 o   44.144   2.8526   0.0000   0.0000  ?   ?    21.232   2.5185  ?   ?    44.144   2.8526      ?      ? 
1 1 1   15    2    0 o   55.440   1.9621   32.791   2.1720   31.975   2.9737   33.725   3.1799   54.778   2.7143   56.102   2.8340 -1.324173 3.924196 
1 1 1   15    2    1 o   55.628   2.6747   0.0000   0.0000  ?   ?    33.406   2.9758  ?   ?    55.628   2.6747      ?      ? 
1 1 1   15    2    2 o   25.947   2.8276   7.8553   1.4656   7.9117   2.0330   7.7943   2.1148   26.145   3.8880   25.748   4.1067 0.3965225 5.655240 
1 1 1   15    3    0 o   35.978   2.2485   14.134   1.6174   14.260   2.3199   14.015   2.2562   36.101   3.2130   35.854   3.1465 0.2478828 4.497083 
1 1 1   15    3    1 o   37.470   2.1516   15.429   1.6078   13.971   2.1999   17.102   2.3556   35.514   3.0973   39.427   2.9873 -3.912540 4.303149 
1 1 1   15    3    2 o   51.372   2.6890   0.0000   0.0000  ?   ?    28.370   2.7628  ?   ?    51.372   2.6890      ?      ? 
1 1 1   15    4    0 o   27.433   2.9143   8.6967   1.5926   9.2944   2.3836   8.2147   2.1406   28.179   4.2295   26.688   4.0104 1.490273 5.828541 
1 1 1   15    4    1 o   37.519   2.1515   15.516   1.6131   16.275   2.3369   14.824   2.2295   38.394   3.0433   36.643   3.0421 1.750660 4.303022 
1 1 1   15    4    2 o   26.074   2.7006   7.8121   1.4051   8.2662   2.0741   7.4270   1.9103   26.715   3.8819   25.434   3.7555 1.280781 5.401217 
1 1 1   15    5    0 o   15.190   3.4179   2.5339   1.4733  -0.4904   2.1139   5.3905   2.0544   10.009   4.5970   20.370   5.0593 -10.36091 6.835870 
1 1 1   15    5    1 o   21.661   3.4719   6.0267   1.4621   6.5925   2.2074   5.5844   1.9515   22.452   5.0399   20.869   4.7766 1.583353 6.943815 
1 1 1   15    5    2 o   24.162   2.9478   6.8581   1.3768   8.5924   2.1168   5.5863   1.8126   27.106   3.9046   21.218   4.4172 5.887550 5.895566 
1 1 1   15    6    0 f   24.138   3.1109   7.0965   1.4697   7.5926   2.1133   6.6318   2.0454   25.248   4.1851   23.027   4.6039 2.221388 6.221828 
1 1 1   15    6    1 o   44.762   2.0014   21.898   1.7758   20.122   2.6095   23.429   2.4234   42.775   3.0503   46.749   2.5920 -3.974506 4.002831 
1 1 1   15    6    2 o   24.652   3.3056   8.3416   1.5112   5.5252   2.3878   10.223   1.9518   19.253   5.7587   30.051   3.2474 -10.79826 6.611185 
1 1 1   15    7    0 o   21.186   3.4731   5.8437   1.4429   5.8481   2.0913   5.8396   1.9934   21.066   5.0265   21.306   4.7941 -0.2395420 6.946186 
1 1 1   15    7    1 o   28.940   2.6021   9.6999   1.4652   8.5403   2.2379   10.570   1.9384   26.907   4.1586   30.974   3.1290 -4.067890 5.204278 
1 1 1   15    8    0 o   19.459   3.6340   5.0906   1.4300   4.8452   2.2233   5.2638   1.8676   18.579   5.5567   20.338   4.6848 -1.759422 7.268039 
1 1 1   15    8    1 o   18.559   3.7165   4.6728   1.4287   4.5329   2.3126   4.7591   1.8168   17.831   5.7275   19.287   4.7378 -1.456512 7.433080 
1 1 1   15    9    0 o   9.2678   3.1527  -1.4595   1.4426  -1.6994   2.9422  -1.3836   1.6552   10.525   5.0265   8.0104   3.8070 2.514738 6.305475 
1 1 1   15    9    1 o   9.9801   3.2290  -0.2458   1.4793  -1.1626   2.1324   0.6047   2.0538   9.1630   4.3388   10.797   4.7834 -1.634139 6.458053 
1 1 1   15   10    0 o   12.184   3.4129   1.2922   1.4819  -2.8493   2.8583   2.8146   1.7330   9.6458   4.6861   14.722   4.9629 -5.075883 6.825710 
1 1 1   15   11    0 o   12.165   3.5541   1.7035   1.4008   0.8612   2.5631   2.0623   1.6727   11.645   5.2408   12.684   4.8022 -1.038467 7.108202 
#END OF REFLECTIONS
