data_r4cp3sf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4cp3 
_cell.length_a      35.1720 
_cell.length_b      54.8280 
_cell.length_c      58.1590 
_cell.angle_alpha   90.0000 
_cell.angle_beta    95.2140 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.96861 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.300 
_diffrn_reflns.pdbx_d_res_low    57.92 
_diffrn_reflns.limit_h_max       15 
_diffrn_reflns.limit_h_min       -15 
_diffrn_reflns.limit_k_max       23 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       25 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            9920 
_diffrn_reflns.pdbx_number_obs   9637 
# 
_entry.id   4cp3 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4cp3 
_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  -15    0    1 o   56.994   22.982   60.014   47.661   60.014   47.661   60.014   47.661   56.994   32.502   56.994   32.502 -0.000000 0.000000 
1 1 1  -15    0    2 o   25.818   13.218 -63.6277   42.196 -63.6277   42.196 -63.6277   42.196   25.818   18.693   25.818   18.693 -0.000000 0.000000 
1 1 1  -15    0    3 o   38.963   18.130   11.744   41.692   11.744   41.692   11.744   41.692   38.963   25.640   38.963   25.640 -0.000000 0.000000 
1 1 1  -15    0    4 o   46.158   19.610   33.476   37.889   33.476   37.889   33.476   37.889   46.158   27.733   46.158   27.733 0.000000 0.000000 
1 1 1  -15    0    5 o   74.054   21.672   79.081   37.028   79.081   37.028   79.081   37.028   74.054   30.649   74.054   30.649 -0.000000 0.000000 
1 1 1  -15    0    6 o   64.156   20.852   65.015   34.037   65.015   34.037   65.015   34.037   64.156   29.489   64.156   29.489 0.000000 0.000000 
1 1 1  -15    0    7 o   19.108   9.9634 -84.7832   32.458 -84.7832   32.458 -84.7832   32.458   19.108   14.090   19.108   14.090 0.000000 0.000000 
1 1 1  -15    1    1 o   51.836   16.572   10.756   31.789   40.549   43.397 -23.7406   46.698   59.135   25.255   44.538   21.463 14.59682 33.14369 
1 1 1  -15    1    2 o   41.714   20.300 -34.7887   44.443 -34.7887   44.443   0.0000   0.0000   41.714   20.300  ?   ?       ?      ? 
1 1 1  -15    1    3 o   62.753   15.887   23.376   30.438 -82.4268   46.455  102.967   40.291   36.569   18.307   88.937   25.971 -52.36825 31.77473 
1 1 1  -15    1    4 o   70.922   18.398   63.101   28.127   97.341   45.051   41.229   36.007   82.535   27.938   59.308   23.945 23.22693 36.79511 
1 1 1  -15    1    5 o   40.777   13.729 -18.1308   25.640 -36.4455   39.433  -4.7162   33.748   38.919   18.979   42.634   19.844 -3.714291 27.45884 
1 1 1  -15    1    6 o   44.068   14.225  -0.9299   24.974 -41.0239   38.319   28.676   32.927   36.669   18.050   51.467   21.990 -14.79755 28.44956 
1 1 1  -15    1    7 o   37.376   12.730 -18.1990   22.861  -9.7561   34.442 -24.8483   30.565   39.853   18.998   34.899   16.949 4.953518 25.45936 
1 1 1  -15    2    1 o   82.018   28.034   97.248   45.365   97.248   45.365   0.0000   0.0000   82.018   28.034  ?   ?       ?      ? 
1 1 1  -15    2    2 o   49.319   15.766   7.5327   27.804   30.677   40.378 -13.3379   38.343   55.596   24.059   43.043   20.382 12.55276 31.53148 
1 1 1  -15    2    3 o   38.932   13.376 -38.5660   27.446 -14.1038   37.916 -65.4905   39.779   42.670   20.223   35.194   17.511 7.476372 26.75114 
1 1 1  -15    2    5 o   74.958   25.124   77.551   36.429   0.0000   0.0000   77.551   36.429  ?   ?    74.958   25.124      ?      ? 
1 1 1  -15    2    6 o   31.920   15.818 -45.4671   31.198 -45.4671   31.198   0.0000   0.0000   31.920   15.818  ?   ?       ?      ? 
1 1 1  -15    3    1 o   54.337   17.036   29.695   29.964   44.649   45.638   18.365   39.724   58.500   25.446   50.173   22.659 8.326725 34.07281 
1 1 1  -15    3    2 o   57.896   17.191   37.684   28.292   61.803   41.665   17.048   38.539   65.847   26.032   49.945   22.459 15.90279 34.38137 
1 1 1  -15    3    3 o   52.064   15.865   17.631   27.116 -20.5907   38.950   53.576   37.772   41.107   19.758   63.021   24.827 -21.91349 31.72921 
1 1 1  -15    3    4 o   61.139   17.186   50.851   25.860   57.709   37.300   44.503   35.885   63.895   24.816   58.382   23.783 5.513596 34.37193 
1 1 1  -15    3    5 o   49.795   17.261  -0.4297   31.509 -13.7972   34.044   79.438   83.215   39.164   18.730   60.425   28.999 -21.26075 34.52186 
1 1 1  -15    4    1 o   46.883   15.627  -3.4392   31.206   45.818   47.796 -40.0383   41.199   56.114   25.139   37.651   18.569 18.46262 31.25322 
1 1 1  -15    4    2 o   31.568   16.020 -106.4229   43.082 -106.4229   43.082   0.0000   0.0000   31.568   16.020  ?   ?       ?      ? 
1 1 1  -15    4    3 o   32.315   16.146 -59.8015   35.347   0.0000   0.0000 -59.8015   35.347  ?   ?    32.315   16.146      ?      ? 
1 1 1  -15    4    4 o   56.405   24.084   45.356   39.452   45.356   39.452   0.0000   0.0000   56.405   24.084  ?   ?       ?      ? 
1 1 1  -14    0    1 o   63.409   27.376   93.890   76.369   93.890   76.369   93.890   76.369   63.409   38.715   63.409   38.715 -0.000000 0.000000 
1 1 1  -14    0    2 o   70.569   21.119   71.763   35.019   71.763   35.019   71.763   35.019   70.569   29.867   70.569   29.867 0.000000 0.000000 
1 1 1  -14    0    3 o   25.407   12.735 -30.2107   31.398 -30.2107   31.398 -30.2107   31.398   25.407   18.011   25.407   18.011 -0.000000 0.000000 
1 1 1  -14    0    4 o   34.626   15.768   9.4968   29.217   9.4968   29.217   9.4968   29.217   34.626   22.299   34.626   22.299 -0.000000 0.000000 
1 1 1  -14    0    5 o   91.557   15.359   88.267   28.344   88.267   28.344   88.267   28.344   91.557   21.721   91.557   21.721 -0.000000 0.000000 
1 1 1  -14    0    6 o  126.050   10.831  146.297   30.454  146.297   30.454  146.297   30.454  126.050   15.318  126.050   15.318 0.000000 0.000000 
1 1 1  -14    0    7 o   21.850   10.993 -27.5269   24.182 -27.5269   24.182 -27.5269   24.182   21.850   15.546   21.850   15.546 -0.000000 0.000000 
1 1 1  -14    0    8 f   84.251   25.390  115.929   50.556  115.929   50.556  115.929   50.556   84.251   35.907   84.251   35.907 -0.000000 0.000000 
1 1 1  -14    0    9 o  129.981   19.703  189.808   52.215  189.808   52.215  189.808   52.215  129.981   27.865  129.981   27.865 0.000000 0.000000 
1 1 1  -14    0   10 o   50.003   21.581   47.875   47.424   47.875   47.424   47.875   47.424   50.003   30.520   50.003   30.520 0.000000 0.000000 
1 1 1  -14    0   11 o   89.126   14.814   83.213   26.634   83.213   26.634   83.213   26.634   89.126   20.949   89.126   20.949 0.000000 0.000000 
1 1 1  -14    0   12 o   44.439   17.046   31.919   24.717   31.919   24.717   31.919   24.717   44.439   24.107   44.439   24.107 -0.000000 0.000000 
1 1 1  -14    1    1 o   45.286   15.739 -24.6920   31.977 -21.4676   35.280 -39.5341   75.692   39.795   19.041   50.777   25.066 -10.98145 31.47798 
1 1 1  -14    1    2 o   53.245   25.909 -11.4239   72.363   0.0000   0.0000 -11.4239   72.363  ?   ?    53.245   25.909      ?      ? 
1 1 1  -14    1    3 o   54.361   16.699   27.477   28.508   40.437   31.263 -36.4727   69.447   59.044   22.778   49.679   24.425 9.365204 33.39753 
1 1 1  -14    1    4 o   74.025   19.450   71.783   27.990   65.284   31.051   99.957   64.648   73.404   23.097   74.646   31.301 -1.241783 38.90004 
1 1 1  -14    1    5 o   43.086   14.805 -18.1151   24.803 -19.7114   27.408 -10.8951   58.290   35.624   16.972   50.548   24.262 -14.92407 29.60909 
1 1 1  -14    1    6 o   58.222   17.306   33.489   23.690   29.499   26.224   51.191   55.238   53.543   20.804   62.901   27.661 -9.357567 34.61148 
1 1 1  -14    1    7 o   68.845   17.611   60.384   23.929   59.561   26.644   63.815   54.412   72.019   21.145   65.671   28.169 6.348251 35.22195 
1 1 1  -14    1    8 o   43.381   21.087 -24.7723   47.602   0.0000   0.0000 -24.7723   47.602  ?   ?    43.381   21.087      ?      ? 
1 1 1  -14    1    9 o   46.006   13.695   16.320   17.708   20.683   24.725   11.726   25.374   47.949   19.661   44.063   19.070 3.886028 27.38972 
1 1 1  -14    1   10 o  117.775   10.540  136.720   20.335  134.717   27.814  139.020   29.806  117.484   14.419  118.066   15.376 -0.5823059 21.07924 
1 1 1  -14    1   11 o   54.965   24.587   26.478   45.543   26.478   45.543   0.0000   0.0000   54.965   24.587  ?   ?       ?      ? 
1 1 1  -14    1   12 o   30.700   10.587 -27.3811   17.332 -28.1485   25.292 -26.7016   23.798   31.076   15.164   30.323   14.778 0.7522964 21.17412 
1 1 1  -14    2    1 o   51.950   22.326   23.173   34.300   0.0000   0.0000   23.173   34.300  ?   ?    51.950   22.326      ?      ? 
1 1 1  -14    2    2 o   39.790   13.202 -20.0241   22.775 -49.8229   32.134   10.054   32.284   32.896   16.257   46.684   20.805 -13.78777 26.40350 
1 1 1  -14    2    3 o   76.870   16.585   72.459   23.284   84.598   32.619   59.850   33.245   84.612   22.915   69.128   23.981 15.48446 33.16921 
1 1 1  -14    2    4 o   45.804   15.407  -3.4655   25.622   1.4802   27.795 -31.4391   66.103   41.908   18.938   49.699   24.309 -7.791656 30.81462 
1 1 1  -14    2    6 o   54.139   20.786   30.775   25.945   30.775   25.945   0.0000   0.0000   54.139   20.786  ?   ?       ?      ? 
1 1 1  -14    2    7 o   67.653   21.394   53.776   26.613   0.0000   0.0000   53.776   26.613  ?   ?    67.653   21.394      ?      ? 
1 1 1  -14    2    8 o   62.854   14.493   45.947   18.078   64.451   26.243   29.234   24.939   74.010   20.756   51.698   20.232 22.31232 28.98556 
1 1 1  -14    2    9 o   37.120   12.152  -6.9853   17.605  -2.3250   24.076 -12.3406   25.808   38.101   17.377   36.139   16.993 1.961197 24.30437 
1 1 1  -14    2   10 o   41.876   18.486   9.3794   24.896   0.0000   0.0000   9.3794   24.896  ?   ?    41.876   18.486      ?      ? 
1 1 1  -14    2   11 o   89.929   18.855   85.288   26.950   0.0000   0.0000   85.288   26.950  ?   ?    89.929   18.855      ?      ? 
1 1 1  -14    2   12 f   32.161   15.554 -21.9930   25.054   0.0000   0.0000 -21.9930   25.054  ?   ?    32.161   15.554      ?      ? 
1 1 1  -14    3    1 o   50.058   15.143   7.5567   24.840 -31.9439   35.131   47.047   35.127   37.830   18.325   62.287   24.112 -24.45758 30.28510 
1 1 1  -14    3    2 o   72.997   24.275   66.748   34.018   0.0000   0.0000   66.748   34.018  ?   ?    72.997   24.275      ?      ? 
1 1 1  -14    3    3 o   57.983   15.394   32.059   22.061   3.7848   30.479   63.174   31.973   44.045   19.874   71.922   23.516 -27.87636 30.78875 
1 1 1  -14    3    4 o   83.650   15.375   79.376   21.360   71.809   29.619   87.576   30.832   78.912   22.023   88.387   21.461 -9.474312 30.75030 
1 1 1  -14    3    5 f   45.130   19.681   10.793   27.453   0.0000   0.0000   10.793   27.453  ?   ?    45.130   19.681      ?      ? 
1 1 1  -14    3    6 o   40.506   12.932  -0.6928   18.744   10.669   25.521 -13.9988   27.619   43.990   19.082   37.023   17.460 6.966778 25.86433 
1 1 1  -14    3    7 o   44.205   13.229   10.434   17.645   29.481   25.112  -8.1416   24.799   52.091   20.325   36.319   16.940 15.77250 26.45886 
1 1 1  -14    3    8 o   43.194   12.943  -1.4933   18.285 -34.7444   24.945   37.122   26.882   30.078   14.757   56.310   21.268 -26.23271 25.88605 
1 1 1  -14    3    9 o   42.509   13.212   8.6046   17.768   7.7994   24.354   9.5208   25.980   41.794   18.373   43.225   18.990 -1.431770 26.42371 
1 1 1  -14    3   10 o   38.790   17.629   0.5432   24.505   0.5432   24.505   0.0000   0.0000   38.790   17.629  ?   ?       ?      ? 
1 1 1  -14    3   11 o   67.714   15.717   55.570   20.029   62.672   30.674   50.292   26.444   70.550   23.031   64.878   21.394 5.672211 31.43476 
1 1 1  -14    4    1 o   40.819   13.661 -15.6307   24.060  -6.8798   36.225 -22.5379   32.184   43.671   20.404   37.967   18.171 5.704269 27.32259 
1 1 1  -14    4    2 o   71.377   24.928   65.492   35.952   65.492   35.952   0.0000   0.0000   71.377   24.928  ?   ?       ?      ? 
1 1 1  -14    4    3 o   66.417   16.519   53.343   22.881   40.227   32.210   66.705   32.510   59.145   23.035   73.689   23.682 -14.54462 33.03764 
1 1 1  -14    4    4 o   57.469   14.767   27.275   21.152   68.520   31.314  -7.3395   28.686   75.329   23.112   39.609   18.389 35.72011 29.53479 
1 1 1  -14    4    5 o   81.853   21.533   76.955   29.327   0.0000   0.0000   76.955   29.327  ?   ?    81.853   21.533      ?      ? 
1 1 1  -14    4    6 o   70.227   14.922   57.910   19.973   83.763   29.027   34.662   27.525   85.437   20.871   55.018   21.331 30.41878 29.84364 
1 1 1  -14    4    7 o   47.825   13.490   15.747   18.318   43.025   25.572 -13.0065   26.254   59.873   21.017   35.776   16.918 24.09694 26.98063 
1 1 1  -14    4    8 o   67.489   18.719   43.797   23.232   29.785   25.286  119.673   58.841   52.961   20.470   82.017   31.347 -29.05645 37.43876 
1 1 1  -14    4    9 o   57.067   14.718   36.133   20.274   8.2095   28.567   64.471   28.778   42.937   19.319   71.197   22.208 -28.26031 29.43525 
1 1 1  -14    4   10 o   40.330   18.636  -5.1188   28.959  -5.1188   28.959   0.0000   0.0000   40.330   18.636  ?   ?       ?      ? 
1 1 1  -14    4   11 o   53.710   14.739   34.966   18.598   35.719   25.376   34.092   27.336   54.275   20.623   53.146   21.062 1.129341 29.47780 
1 1 1  -14    5    1 o   63.421   17.274   50.538   25.022   64.842   39.463   40.920   32.358   68.323   25.777   58.520   23.003 9.802841 34.54816 
1 1 1  -14    5    2 o   40.777   18.956  -5.9166   30.646   0.0000   0.0000  -5.9166   30.646  ?   ?    40.777   18.956      ?      ? 
1 1 1  -14    5    3 o   54.900   22.042   33.127   30.326   0.0000   0.0000   33.127   30.326  ?   ?    54.900   22.042      ?      ? 
1 1 1  -14    5    4 o   70.395   14.493   46.734   21.750  113.060   34.617   3.4758   27.957   98.819   21.911   41.972   18.977 56.84741 28.98639 
1 1 1  -14    5    5 o   31.890   15.565 -31.4582   26.693 -31.4582   26.693   0.0000   0.0000   31.890   15.565  ?   ?       ?      ? 
1 1 1  -14    5    6 o   38.458   12.512  -6.7540   18.701 -23.8978   26.193   11.070   26.708   33.139   15.997   43.777   19.243 -10.63741 25.02381 
1 1 1  -14    5    7 o   74.076   23.192   67.889   31.351   67.889   31.351   0.0000   0.0000   74.076   23.192  ?   ?       ?      ? 
1 1 1  -14    5    8 o   55.563   13.979   25.809   20.640 -19.9874   29.423   70.178   28.961   35.853   17.216   75.273   22.029 -39.41935 27.95891 
1 1 1  -14    5    9 o   38.199   17.534  -3.3318   25.039  -3.3318   25.039   0.0000   0.0000   38.199   17.534  ?   ?       ?      ? 
1 1 1  -14    5   10 f   43.527   21.510 -46.7694   56.239   0.0000   0.0000 -46.7694   56.239  ?   ?    43.527   21.510      ?      ? 
1 1 1  -14    6    1 o   57.421   17.381   40.927   27.966   51.076   49.058   36.041   34.037   59.737   26.174   55.104   22.877 4.633202 34.76225 
1 1 1  -14    6    2 o   39.997   19.204 -18.6538   36.584 -18.6538   36.584   0.0000   0.0000   39.997   19.204  ?   ?       ?      ? 
1 1 1  -14    6    3 o   64.411   24.654   57.880   36.431   57.880   36.431   0.0000   0.0000   64.411   24.654  ?   ?       ?      ? 
1 1 1  -14    6    4 o   47.513   14.397   10.313   23.439 -38.3283   37.702   40.953   29.924   37.190   18.226   57.837   22.292 -20.64682 28.79456 
1 1 1  -14    6    5 f   37.843   12.504 -21.0684   21.665 -81.1763   36.877   10.613   26.772   31.497   15.843   44.189   19.349 -12.69184 25.00762 
1 1 1  -14    6    6 o   41.644   19.333  -4.0548   31.700  -4.0548   31.700   0.0000   0.0000   41.644   19.333  ?   ?       ?      ? 
1 1 1  -14    6    7 o   51.585   14.636   28.496   19.639   42.283   27.534   14.220   28.019   58.212   21.617   44.958   19.737 13.25330 29.27179 
1 1 1  -14    6    8 o   44.140   13.346   6.3044   19.143   31.138   26.101 -22.6060   28.162   53.343   20.747   34.938   16.794 18.40512 26.69247 
1 1 1  -14    6    9 o   90.509   19.736   89.316   28.501   0.0000   0.0000   89.316   28.501  ?   ?    90.509   19.736      ?      ? 
1 1 1  -14    6   10 f   30.716   15.014 -28.9923   25.096 -28.9923   25.096   0.0000   0.0000   30.716   15.014  ?   ?       ?      ? 
1 1 1  -14    7    1 o   40.784   20.110 -49.0477   48.251 -49.0477   48.251   0.0000   0.0000   40.784   20.110  ?   ?       ?      ? 
1 1 1  -14    7    2 o   59.849   17.433   44.438   26.910   45.838   47.607   43.782   32.622   59.854   26.012   59.843   23.217 0.1053619E-01 34.86653 
1 1 1  -14    7    3 o   46.938   15.239   2.8877   24.961   28.659   43.433  -9.8223   30.502   54.372   24.189   39.504   18.542 14.86789 30.47775 
1 1 1  -14    7    4 o   47.453   14.995   1.9052   23.179   45.459   39.670 -20.6724   28.562   59.323   24.668   35.582   17.053 23.74101 29.98916 
1 1 1  -14    7    5 o   44.806   13.989   7.8195   20.612   31.496   31.247 -10.4197   27.426   52.661   21.895   36.951   17.418 15.70920 27.97852 
1 1 1  -14    7    6 o   49.910   14.617   23.396   20.385   40.995   29.242   6.7575   28.432   57.272   22.047   42.549   19.197 14.72294 29.23388 
1 1 1  -14    7    7 o  140.671   14.648  188.971   33.831  188.971   33.831   0.0000   0.0000  140.671   14.648  ?   ?       ?      ? 
1 1 1  -14    7    8 o   33.945   11.609 -26.3677   19.751 -22.8844   27.104 -30.3115   28.840   34.153   16.432   33.737   16.402 0.4160080 23.21734 
1 1 1  -14    7    9 o   46.818   14.264   20.610   19.918   15.349   27.453   26.457   28.941   44.443   19.523   49.193   20.802 -4.750774 28.52834 
1 1 1  -14    8    1 o   42.343   13.765 -15.2868   25.671 -91.1155   42.841   27.194   32.065   33.268   16.777   51.418   21.827 -18.15007 27.52982 
1 1 1  -14    8    2 o   72.287   23.690   69.276   32.443   0.0000   0.0000   69.276   32.443  ?   ?    72.287   23.690      ?      ? 
1 1 1  -14    8    3 o   36.678   17.445 -54.4590   23.290 -130.2586   39.851 -15.1379   28.702  ?   ?    36.678   17.445      ?      ? 
1 1 1  -14    8    4 o   39.592   13.197 -11.1802   22.301 -17.4715   33.356  -6.0953   29.988   39.089   18.651   40.095   18.677 -1.006397 26.39446 
1 1 1  -14    8    5 o   68.861   16.375   56.852   21.903   71.170   33.284   45.916   29.089   75.477   23.932   62.244   22.357 13.23337 32.75027 
1 1 1  -14    8    6 o   88.947   21.576   90.226   31.186   0.0000   0.0000   90.226   31.186  ?   ?    88.947   21.576      ?      ? 
1 1 1  -14    8    7 o   42.406   19.353   5.5196   29.922   5.5196   29.922   0.0000   0.0000   42.406   19.353  ?   ?       ?      ? 
1 1 1  -14    9    1 o   52.454   16.511   24.651   27.646   44.806   45.582   12.922   34.771   57.939   25.312   46.969   21.207 10.97028 33.02133 
1 1 1  -14    9    2 o   67.821   17.507   64.708   26.314   50.506   40.937   74.708   34.351   60.743   25.143   74.898   24.369 -14.15469 35.01397 
1 1 1  -14    9    3 f   61.864   16.520   50.925   24.068   34.685   38.555   61.295   30.809   54.830   23.619   68.898   23.105 -14.06758 33.04032 
1 1 1  -14    9    5 o   45.073   14.382   10.508   22.711   27.975   33.789  -3.8853   30.672   50.398   21.909   39.749   18.637 10.64952 28.76316 
1 1 1  -13    0    1 o   30.861   14.637  -5.2672   29.440  -5.2672   29.440  -5.2672   29.440   30.861   20.701   30.861   20.701 -0.000000 0.000000 
1 1 1  -13    0    2 o   21.087   10.726 -39.9175   25.699 -39.9175   25.699 -39.9175   25.699   21.087   15.168   21.087   15.168 -0.000000 0.000000 
1 1 1  -13    0    4 o   28.286   13.275  -2.5509   23.131  -2.5509   23.131  -2.5509   23.131   28.286   18.773   28.286   18.773 0.000000 0.000000 
1 1 1  -13    0    6 o   33.413   14.542   11.239   21.945   11.239   21.945   11.239   21.945   33.413   20.566   33.413   20.566 -0.000000 0.000000 
1 1 1  -13    0    7 o   26.242   12.256  -0.8668   19.336  -0.8668   19.336  -0.8668   19.336   26.242   17.333   26.242   17.333 0.000000 0.000000 
1 1 1  -13    0    8 o   77.318   13.965   62.139   21.675   62.139   21.675   62.139   21.675   77.318   19.750   77.318   19.750 -0.000000 0.000000 
1 1 1  -13    0   10 o   51.555   16.008   35.623   20.035   35.623   20.035   35.623   20.035   51.555   22.639   51.555   22.639 -0.000000 0.000000 
1 1 1  -13    0   11 o   47.634   15.944   31.724   20.000   31.724   20.000   31.724   20.000   47.634   22.549   47.634   22.549 0.000000 0.000000 
1 1 1  -13    0   13 o   65.540   15.562   50.813   21.148   50.813   21.148   50.813   21.148   65.540   22.009   65.540   22.009 -0.000000 0.000000 
1 1 1  -13    0   14 o  103.402   19.988  128.227   41.490  128.227   41.490  128.227   41.490  103.402   28.267  103.402   28.267 0.000000 0.000000 
1 1 1  -13    0   15 o   25.087   12.761 -44.2359   36.428 -44.2359   36.428 -44.2359   36.428   25.087   18.047   25.087   18.047 -0.000000 0.000000 
1 1 1  -13    1    1 o   58.690   14.916   23.315   21.712 -12.8352   29.923   63.513   31.554   40.652   18.840   76.727   23.130 -36.07557 29.83212 
1 1 1  -13    1    2 o   43.333   13.548  -1.7024   19.672 -18.1170   28.191   13.877   27.464   37.978   17.826   48.687   20.408 -10.70913 27.09680 
1 1 1  -13    1    3 o   51.448   13.843   15.183   18.708 -13.9416   26.717   43.199   26.204   38.058   17.695   64.839   21.293 -26.78132 27.68547 
1 1 1  -13    1    4 f   52.739   14.352   22.883   17.894   33.567   25.780   12.949   24.857   58.560   21.046   46.917   19.520 11.64322 28.70465 
1 1 1  -13    1    5 o   54.161   13.709   24.199   16.684   45.460   24.674   6.2890   22.647   66.090   20.555   42.232   18.145 23.85833 27.41868 
1 1 1  -13    1    6 o   39.673   17.215   4.2653   20.785   4.2653   20.785   0.0000   0.0000   39.673   17.215  ?   ?       ?      ? 
1 1 1  -13    1    7 o   35.431   15.967  -2.8410   19.602   0.0000   0.0000  -2.8410   19.602  ?   ?    35.431   15.967      ?      ? 
1 1 1  -13    1    8 o   39.609   11.329  -2.4568   13.956   26.528   19.574 -32.4208   19.902   52.190   18.383   27.028   13.245 25.16198 22.65756 
1 1 1  -13    1    9 o   56.199   13.321   31.747   14.589   36.639   20.710   26.929   20.556   59.761   18.870   52.637   18.806 7.123741 26.64106 
1 1 1  -13    1   10 o   46.232   18.360   18.283   20.812   0.0000   0.0000   18.283   20.812  ?   ?    46.232   18.360      ?      ? 
1 1 1  -13    1   11 o   36.999   11.383   2.6802   13.204  -5.2302   18.961   10.129   18.399   33.629   15.370   40.369   16.795 -6.739899 22.76607 
1 1 1  -13    1   12 o   61.398   19.058   41.498   21.221   0.0000   0.0000   41.498   21.221  ?   ?    61.398   19.058      ?      ? 
1 1 1  -13    1   13 o   52.420   15.179   16.286   18.211   3.1012   20.754   60.420   37.971   38.035   16.830   66.804   25.265 -28.76914 30.35750 
1 1 1  -13    1   14 o   38.400   11.390  -9.1697   15.220   29.099   21.228 -49.6564   21.835   51.777   19.025   25.023   12.530 26.75404 22.78099 
1 1 1  -13    1   15 o   99.347   14.323   97.348   23.363   0.0000   0.0000   97.348   23.363  ?   ?    99.347   14.323      ?      ? 
1 1 1  -13    2    2 o   48.114   14.338   12.465   19.465   6.6995   28.166   17.736   26.932   46.017   20.003   50.211   20.546 -4.193710 28.67508 
1 1 1  -13    2    3 o   32.014   15.376 -26.5422   23.497 -26.5422   23.497   0.0000   0.0000   32.014   15.376  ?   ?       ?      ? 
1 1 1  -13    2    4 o   76.561   13.827   56.800   18.019   35.688   23.546   86.638   27.992   59.648   20.197   93.474   18.889 -33.82513 27.65390 
1 1 1  -13    2    5 o   36.884   11.804  -8.3023   15.787 -21.9629   21.865   6.5763   22.819   31.497   15.048   42.271   18.190 -10.77393 23.60752 
1 1 1  -13    2    7 o   37.293   16.528   0.7329   20.091   0.0000   0.0000   0.7329   20.091  ?   ?    37.293   16.528      ?      ? 
1 1 1  -13    2    8 o   66.830   12.300   43.476   15.249   72.703   22.291   17.768   20.907   86.760   16.246   46.900   18.472 39.86036 24.59970 
1 1 1  -13    2    9 o   33.636   10.966  -8.6069   14.081  -6.1977   19.405 -11.2863   20.465   34.079   15.565   33.192   15.450 0.8874092 21.93139 
1 1 1  -13    2   10 o   47.493   12.316   18.032   14.243   36.855   19.907  -1.7112   20.388   58.877   18.488   36.109   16.277 22.76850 24.63222 
1 1 1  -13    2   11 o   27.230   13.283 -27.8410   19.350   0.0000   0.0000 -27.8410   19.350  ?   ?    27.230   13.283      ?      ? 
1 1 1  -13    2   12 o   55.219   13.432   35.674   17.579   49.460   20.336  -5.0803   34.966   67.796   17.977   42.642   19.963 25.15392 26.86422 
1 1 1  -13    2   13 o   40.898   12.368   9.2332   14.747   8.2750   20.527   10.255   21.200   40.243   17.283   41.553   17.697 -1.309364 24.73596 
1 1 1  -13    2   14 o   67.841   13.357   50.693   15.840   38.651   22.431   62.672   22.372   58.754   19.714   76.927   18.027 -18.17252 26.71406 
1 1 1  -13    2   15 o   27.709   13.551 -26.9163   20.523 -26.9163   20.523   0.0000   0.0000   27.709   13.551  ?   ?       ?      ? 
1 1 1  -13    3    1 o   40.775   13.259 -10.1837   20.767 -24.9605   31.312   1.4199   27.747   38.161   18.170   43.388   19.316 -5.226707 26.51882 
1 1 1  -13    3    2 o   96.616   13.491   89.002   20.807  122.772   32.741   66.124   26.949  113.343   17.594   79.889   20.457 33.45425 26.98183 
1 1 1  -13    3    3 o   45.536   13.128  -1.9978   18.776 -41.6160   26.779   36.306   26.331   31.353   15.364   59.719   21.290 -28.36656 26.25514 
1 1 1  -13    3    4 o   35.129   11.659 -18.9098   17.165 -31.8779   23.309  -3.5443   25.372   30.354   14.755   39.905   18.057 -9.551121 23.31898 
1 1 1  -13    3    5 o   67.627   14.356   44.797   17.319   29.620   21.846   70.474   28.414   54.489   19.396   80.764   21.170 -26.27477 28.71192 
1 1 1  -13    3    6 o  117.088   9.4756  122.650   17.943  156.183   27.642   98.235   23.587  131.091   12.843  103.085   13.936 28.00626 18.95120 
1 1 1  -13    3    7 o   56.283   13.362   31.260   16.690   50.074   22.103   6.3024   25.458   69.352   18.897   43.215   18.896 26.13723 26.72387 
1 1 1  -13    3    8 o   66.372   13.927   46.781   16.793   56.399   22.556   34.819   25.155   74.490   18.521   58.254   20.805 16.23626 27.85465 
1 1 1  -13    3    9 o   55.660   13.195   30.998   15.154   45.083   21.248   16.417   21.618   65.493   18.784   45.826   18.535 19.66682 26.38943 
1 1 1  -13    3   10 o   67.471   18.347   48.437   20.861   48.437   20.861   0.0000   0.0000   67.471   18.347  ?   ?       ?      ? 
1 1 1  -13    3   11 o   81.550   16.545   37.456   19.126   15.797   20.505  182.371   53.040   44.538   18.039  118.562   27.740 -74.02394 33.08919 
1 1 1  -13    3   12 o   61.919   13.161   40.710   15.304   23.556   20.288   63.359   23.312   48.073   18.399   75.766   18.824 -27.69283 26.32182 
1 1 1  -13    3   13 o   51.947   13.512   28.870   15.219   24.695   21.270   33.250   21.785   49.161   18.833   54.733   19.381 -5.571945 27.02428 
1 1 1  -13    3   14 f   70.851   13.315   53.356   16.086   68.982   23.649   39.900   21.946   81.282   18.176   60.419   19.462 20.86215 26.62980 
1 1 1  -13    4    1 o   86.350   21.169   79.999   29.780   0.0000   0.0000   79.999   29.780  ?   ?    86.350   21.169      ?      ? 
1 1 1  -13    4    2 o   75.369   23.055   64.378   31.186   0.0000   0.0000   64.378   31.186  ?   ?    75.369   23.055      ?      ? 
1 1 1  -13    4    3 o   43.801   13.630   5.2718   18.967   2.8320   26.042   8.0280   27.679   42.358   18.792   45.245   19.746 -2.887341 27.25900 
1 1 1  -13    4    4 o   30.541   10.518 -39.6946   17.355 -66.2620   24.760 -14.0320   24.334   25.629   12.903   35.453   16.615 -9.824621 21.03679 
1 1 1  -13    4    5 o   59.559   13.922   28.684   17.722   3.6382   22.570   68.950   28.618   40.231   17.687   78.886   21.505 -38.65517 27.84418 
1 1 1  -13    4    6 o   71.831   19.564   54.597   23.698   0.0000   0.0000   54.597   23.698  ?   ?    71.831   19.564      ?      ? 
1 1 1  -13    4    7 o   49.605   13.523   21.459   15.521   19.858   20.973   23.397   23.077   48.224   18.642   50.986   19.597 -2.761425 27.04694 
1 1 1  -13    4    8 o   58.615   21.444   36.241   26.927   0.0000   0.0000   36.241   26.927  ?   ?    58.615   21.444      ?      ? 
1 1 1  -13    4    9 o   62.008   18.419   40.804   20.118   40.804   20.118   0.0000   0.0000   62.008   18.419  ?   ?       ?      ? 
1 1 1  -13    4   10 o   74.900   17.393   57.632   20.980   57.632   20.980   0.0000   0.0000   74.900   17.393  ?   ?       ?      ? 
1 1 1  -13    4   11 o   69.697   13.607   53.465   16.191   58.374   22.207   47.894   23.656   74.120   18.347   65.275   20.098 8.844757 27.21303 
1 1 1  -13    4   12 o   84.123   11.793   68.409   15.824   45.406   20.220  104.761   25.419   64.507   18.264  103.739   14.924 -39.23177 23.58624 
1 1 1  -13    4   13 o   49.555   19.005   26.560   21.674   0.0000   0.0000   26.560   21.674  ?   ?    49.555   19.005      ?      ? 
1 1 1  -13    4   14 f   45.512   12.679   13.453   16.728 -20.6209   26.486   36.066   21.577   34.230   16.410   56.794   19.334 -22.56483 25.35892 
1 1 1  -13    5    1 o   46.640   14.307   10.130   20.896  -4.9466   31.989   21.351   27.597   42.802   19.710   50.478   20.743 -7.676323 28.61371 
1 1 1  -13    5    2 o   57.767   15.547   34.482   21.095   47.146   29.349   20.945   30.343   64.430   22.522   51.104   21.437 13.32549 31.09335 
1 1 1  -13    5    3 o   49.757   20.714   19.503   28.014   0.0000   0.0000   19.503   28.014  ?   ?    49.757   20.714      ?      ? 
1 1 1  -13    5    4 o   37.756   12.057 -10.5195   17.084 -34.2870   24.287   12.759   24.036   30.375   14.831   45.138   19.015 -14.76383 24.11455 
1 1 1  -13    5    5 o   62.762   14.249   41.277   16.894   32.287   23.344   51.163   24.480   56.292   20.049   69.232   20.252 -12.93977 28.49711 
1 1 1  -13    5    6 o   56.251   13.988   31.628   16.024   28.735   22.071   34.853   23.304   54.173   19.473   58.329   20.087 -4.155350 27.97621 
1 1 1  -13    5    7 o   76.649   18.758   36.824   20.133   22.169   21.316  158.052   61.306   49.481   18.878  103.817   32.419 -54.33626 37.51508 
1 1 1  -13    5    8 o   60.192   14.127   43.575   19.947   58.852   22.272 -18.3427   44.838   75.175   18.232   45.208   21.585 29.96703 28.25500 
1 1 1  -13    5    9 f   63.091   12.488   40.401   16.077   71.656   22.825   9.6314   22.647   83.896   17.150   42.287   18.157 41.60920 24.97543 
1 1 1  -13    5   10 o   60.694   13.785   39.833   15.589   34.972   21.230   45.521   22.966   57.101   19.179   64.287   19.804 -7.185890 27.56909 
1 1 1  -13    5   11 o   59.259   19.319   39.958   21.585   39.958   21.585   0.0000   0.0000   59.259   19.319  ?   ?       ?      ? 
1 1 1  -13    5   12 o   48.709   12.879   20.387   16.494   40.660   21.287 -10.0650   26.090   60.572   19.132   36.847   17.248 23.72510 25.75874 
1 1 1  -13    5   13 o  104.841   11.445  109.650   18.772   85.970   26.265  134.375   26.838   90.284   18.344  119.398   13.691 -29.11425 22.88973 
1 1 1  -13    5   14 o   47.024   14.507   19.436   18.814   26.236   39.197   17.400   21.446   50.272   22.624   43.776   18.165 6.495792 29.01393 
1 1 1  -13    6    1 o   86.299   16.118   82.362   23.745  105.554   34.532   61.561   32.703   99.363   21.769   73.234   23.775 26.12981 32.23533 
1 1 1  -13    6    2 o   57.552   14.434   19.832   21.174   68.584   31.331 -21.1534   28.727   78.142   22.926   36.961   17.542 41.18021 28.86723 
1 1 1  -13    6    3 o   37.904   12.434 -13.6637   18.971 -29.3333   27.854  -0.1046   25.910   34.464   16.601   41.344   18.516 -6.879898 24.86824 
1 1 1  -13    6    4 o   87.384   19.585   78.736   24.311   70.309   26.048  135.683   67.712   82.603   19.516   92.164   33.962 -9.561142 39.16971 
1 1 1  -13    6    5 o   40.935   14.163 -21.4432   22.070 -16.8139   23.711 -51.4487   60.367   34.351   16.193   47.520   23.240 -13.16929 28.32511 
1 1 1  -13    6    6 o   53.582   14.453   26.753   21.826   45.747   23.404 -100.0929   60.480   65.406   19.966   41.758   20.902 23.64762 28.90545 
1 1 1  -13    6    7 o   44.299   12.065   2.0401   16.712   38.608   21.889 -49.0666   25.877   59.838   19.452   28.759   14.278 31.07976 24.12959 
1 1 1  -13    6    8 o   31.499   10.610 -18.1008   15.033 -21.9408   20.367 -13.5046   22.282   29.536   14.219   33.462   15.751 -3.926634 21.21947 
1 1 1  -13    6    9 o   44.718   12.727   14.301   15.201   26.373   20.699   0.1674   22.397   51.164   18.789   38.273   17.173 12.89093 25.45426 
1 1 1  -13    6   10 o   67.126   13.609   50.537   16.271   62.936   22.908   37.913   23.115   76.427   18.463   57.824   20.000 18.60345 27.21892 
1 1 1  -13    6   11 o   32.769   10.855 -14.2092   15.182  -0.7128   20.568 -30.3667   22.504   36.310   16.360   29.228   14.272 7.082228 21.71033 
1 1 1  -13    6   12 o   52.153   19.836   30.872   23.489   0.0000   0.0000   30.872   23.489  ?   ?    52.153   19.836      ?      ? 
1 1 1  -13    6   13 o   44.692   18.350   16.543   21.576   16.543   21.576   0.0000   0.0000   44.692   18.350  ?   ?       ?      ? 
1 1 1  -13    7    1 o   46.840   21.085   4.4839   34.069   4.4839   34.069   0.0000   0.0000   46.840   21.085  ?   ?       ?      ? 
1 1 1  -13    7    2 o   53.506   16.855   17.809   28.634   27.669   31.921 -22.8086   64.786   54.763   22.383   52.249   25.205 2.514687 33.70921 
1 1 1  -13    7    3 o  106.691   20.969  111.508   28.285   93.255   30.288  235.981   79.094   94.212   20.188  119.170   36.760 -24.95806 41.93836 
1 1 1  -13    7    4 o   50.420   16.597   6.1253   24.140   4.2670   25.941   18.129   65.931   42.466   18.802   58.373   27.354 -15.90685 33.19318 
1 1 1  -13    7    5 o   63.137   14.717   44.137   17.831   51.668   25.729   37.179   24.733   67.863   20.971   58.412   20.654 9.450882 29.43446 
1 1 1  -13    7    6 o   60.984   12.146   25.010   18.082   84.709   26.686 -25.6709   24.587   89.843   18.699   32.125   15.505 57.71796 24.29117 
1 1 1  -13    7    7 o   51.842   14.149   26.392   17.061   20.673   22.967   33.435   25.487   48.035   19.218   55.648   20.771 -7.612698 28.29795 
1 1 1  -13    7    8 o   45.507   12.825   13.277   16.043   31.935   21.934  -8.1924   23.528   54.904   19.446   36.109   16.725 18.79542 25.64925 
1 1 1  -13    7    9 o   63.357   19.448   45.029   22.169   45.029   22.169   0.0000   0.0000   63.357   19.448  ?   ?       ?      ? 
1 1 1  -13    7   10 o   44.408   12.970   6.6981   18.254 -30.0574   27.524   35.556   24.388   32.898   16.002   55.917   20.416 -23.01827 25.93926 
1 1 1  -13    7   11 o   64.131   13.038   41.502   18.628  -0.4268   25.628   88.465   27.123   38.847   17.797   89.415   19.058 -50.56745 26.07574 
1 1 1  -13    7   12 o   65.347   20.622   48.243   24.737   0.0000   0.0000   48.243   24.737  ?   ?    65.347   20.622      ?      ? 
1 1 1  -13    8    1 o   98.336   15.809  110.627   24.929  110.685   36.089  110.574   34.476   97.580   22.916   99.093   21.784 -1.512398 31.61801 
1 1 1  -13    8    3 o   65.841   13.626   28.260   20.348  104.936   33.421 -16.9050   25.651   96.652   21.604   35.030   16.611 61.62207 27.25187 
1 1 1  -13    8    4 o   42.731   13.326   5.6090   18.281   15.538   27.274  -2.4902   24.633   46.836   20.013   38.627   17.601 8.209660 26.65165 
1 1 1  -13    8    5 o   56.402   12.549   9.4207   19.213   77.860   28.197 -49.8930   26.250   83.970   20.606   28.835   14.327 55.13428 25.09763 
1 1 1  -13    8    6 o   51.442   14.412   24.119   18.298   14.091   24.603   36.531   27.373   45.382   19.184   57.503   21.514 -12.12140 28.82463 
1 1 1  -13    8    7 o   29.646   10.244 -34.0192   16.585 -46.6837   23.550 -21.5595   23.359   27.180   13.516   32.112   15.399 -4.931097 20.48882 
1 1 1  -13    8    8 o   26.994   13.396 -41.8405   22.675   0.0000   0.0000 -41.8405   22.675  ?   ?    26.994   13.396      ?      ? 
1 1 1  -13    8    9 o   49.759   14.151   21.246   19.627  -4.5708   30.235   40.047   25.803   40.755   18.906   58.764   21.062 -18.00831 28.30282 
1 1 1  -13    8   10 o   35.535   11.646  -9.1760   16.410 -22.7643   22.393   6.5859   24.118   30.468   14.727   40.603   18.046 -10.13563 23.29259 
1 1 1  -13    8   11 o   51.017   19.379   26.259   22.401   26.259   22.401   0.0000   0.0000   51.017   19.379  ?   ?       ?      ? 
1 1 1  -13    8   12 f   60.855   19.973   45.043   23.057   45.043   23.057   0.0000   0.0000   60.855   19.973  ?   ?       ?      ? 
1 1 1  -13    9    1 o   59.868   16.722   41.976   24.749   31.543   38.017   49.649   32.603   55.807   23.731   63.928   23.565 -8.121067 33.44323 
1 1 1  -13    9    2 o   41.940   13.625  -5.3847   20.763   12.178   33.666 -16.1652   26.376   48.065   21.343   35.815   16.943 12.25066 27.25082 
1 1 1  -13    9    3 o   47.636   20.779   14.103   30.618   14.103   30.618   0.0000   0.0000   47.636   20.779  ?   ?       ?      ? 
1 1 1  -13    9    4 o   52.889   13.087   10.278   20.543 -60.4790   31.278   63.954   27.243   30.813   15.363   74.966   21.191 -44.15231 26.17445 
1 1 1  -13    9    5 o   38.908   12.446 -10.6494   18.958 -45.9061   28.459   17.475   25.418   30.955   15.298   46.862   19.637 -15.90669 24.89270 
1 1 1  -13    9    6 o   42.785   14.085 -16.5489   21.353   36.465   40.081 -37.5590   25.232   55.798   24.058   29.771   14.654 26.02699 28.16965 
1 1 1  -13    9    7 f   71.314   22.223   63.183   28.825   0.0000   0.0000   63.183   28.825  ?   ?    71.314   22.223      ?      ? 
1 1 1  -13    9    8 o   44.008   19.008   11.729   25.107   0.0000   0.0000   11.729   25.107  ?   ?    44.008   19.008      ?      ? 
1 1 1  -13    9    9 o   46.499   14.446   16.717   21.659  -4.0641   39.716   25.513   25.839   43.728   20.717   49.270   20.138 -5.542320 28.89182 
1 1 1  -13    9   10 o   33.989   16.957 -69.0265   38.352 -69.0265   38.352   0.0000   0.0000   33.989   16.957  ?   ?       ?      ? 
1 1 1  -13    9   11 o   37.259   12.709 -15.0940   21.057 -17.1137   39.687 -14.3027   24.842   40.599   19.620   33.919   16.160 6.679684 25.41820 
1 1 1  -13   10    1 o   49.531   15.873   18.402   25.626   9.5582   54.603   20.900   29.020   50.766   24.121   48.296   20.640 2.469685 31.74598 
1 1 1  -13   10    2 o   62.049   22.068   48.155   28.273   0.0000   0.0000   48.155   28.273  ?   ?    62.049   22.068      ?      ? 
1 1 1  -13   10    3 o   40.158   18.246   1.8691   26.226   0.0000   0.0000   1.8691   26.226  ?   ?    40.158   18.246      ?      ? 
1 1 1  -13   10    4 o   42.562   13.458  -9.3970   20.830   34.847   31.656 -43.1815   27.662   54.663   22.310   30.460   15.058 24.20346 26.91674 
1 1 1  -13   10    5 o   35.139   16.713 -17.0329   26.350   0.0000   0.0000 -17.0329   26.350  ?   ?    35.139   16.713      ?      ? 
1 1 1  -13   10    6 o   59.901   22.125   42.777   28.769   0.0000   0.0000   42.777   28.769  ?   ?    59.901   22.125      ?      ? 
1 1 1  -13   10    7 o   43.251   20.826 -14.2951   43.745 -14.2951   43.745   0.0000   0.0000   43.251   20.826  ?   ?       ?      ? 
1 1 1  -13   10    8 o   61.718   14.902   42.998   18.848   26.649   25.309   63.356   28.243   50.876   20.233   72.561   21.885 -21.68577 29.80482 
1 1 1  -13   10    9 o   50.283   14.237   24.678   18.210   32.122   24.710   15.831   26.940   54.186   20.408   46.381   19.856 7.804707 28.47305 
1 1 1  -13   11    1 o   66.455   29.185   85.752   61.312   85.752   61.312   0.0000   0.0000   66.455   29.185  ?   ?       ?      ? 
1 1 1  -13   11    2 f   39.038   13.229 -17.2860   22.295   0.0163   38.650 -25.9147   27.294   44.729   20.955   33.347   16.153 11.38183 26.45841 
1 1 1  -13   11    3 o   37.994   18.882 -56.6373   45.690 -56.6373   45.690   0.0000   0.0000   37.994   18.882  ?   ?       ?      ? 
1 1 1  -13   11    4 o   49.124   20.596   24.626   27.981   0.0000   0.0000   24.626   27.981  ?   ?    49.124   20.596      ?      ? 
1 1 1  -13   11    5 o   53.347   15.602   24.932   28.737 -78.9905   56.769   60.737   33.322   39.922   20.022   66.772   23.935 -26.85007 31.20488 
1 1 1  -13   11    6 o   35.775   17.075 -19.7288   28.000 -19.7288   28.000   0.0000   0.0000   35.775   17.075  ?   ?       ?      ? 
1 1 1  -13   11    7 o   43.846   13.423   5.7288   19.127   26.887   26.549 -17.1025   27.578   51.603   20.657   36.088   17.145 15.51522 26.84521 
1 1 1  -13   11    8 o   60.477   14.882   43.387   20.247   74.342   29.634   16.289   27.727   75.907   22.304   45.046   19.709 30.86016 29.76395 
1 1 1  -13   12    1 o   61.448   20.278   54.040   50.071   51.782   65.613   57.190   77.480   61.009   28.142   61.887   29.204 -0.8781509 40.55673 
1 1 1  -13   12    2 o   34.337   17.460 -140.4785   52.984 -140.4785   52.984   0.0000   0.0000   34.337   17.460  ?   ?       ?      ? 
1 1 1  -13   12    3 o   42.606   13.937  -5.6066   24.084 -33.7218   37.657   13.854   31.329   38.261   18.634   46.950   20.731 -8.688519 27.87482 
1 1 1  -13   12    4 o   50.888   15.637   23.743   26.319 -23.3303   52.304   39.704   30.456   44.938   21.902   56.838   22.324 -11.89959 31.27435 
1 1 1  -13   12    5 o   78.625   17.979   89.891   26.029   96.951   46.210   86.610   31.503   74.857   27.963   82.393   22.605 -7.536514 35.95736 
1 1 1  -12    0    1 f   64.430   25.403   63.456   56.554   63.456   56.554   63.456   56.554   64.430   35.925   64.430   35.925 0.000000 0.000000 
1 1 1  -12    0    2 o  166.762   6.8620  234.394   26.365  234.394   26.365  234.394   26.365  166.762   9.7043  166.762   9.7043 0.000000 0.000000 
1 1 1  -12    0    4 o   30.955   13.909   4.8661   21.821   4.8661   21.821   4.8661   21.821   30.955   19.671   30.955   19.671 0.000000 0.000000 
1 1 1  -12    0    5 o   58.629   16.134   41.425   20.939   41.425   20.939   41.425   20.939   58.629   22.817   58.629   22.817 0.000000 0.000000 
1 1 1  -12    0    7 o   24.036   11.341  -3.8966   17.274  -3.8966   17.274  -3.8966   17.274   24.036   16.038   24.036   16.038 0.000000 0.000000 
1 1 1  -12    0    8 o   23.094   11.067  -7.1709   17.680  -7.1709   17.680  -7.1709   17.680   23.094   15.651   23.094   15.651 0.000000 0.000000 
1 1 1  -12    0    9 o   39.591   14.544   21.168   17.350   21.168   17.350   21.168   17.350   39.591   20.568   39.591   20.568 0.000000 0.000000 
1 1 1  -12    0   10 o   58.967   16.396   42.752   21.536   42.752   21.536   42.752   21.536   58.967   23.188   58.967   23.188 0.000000 0.000000 
1 1 1  -12    0   11 o   26.976   12.135   4.0002   16.667   4.0002   16.667   4.0002   16.667   26.976   17.161   26.976   17.161 -0.000000 0.000000 
1 1 1  -12    0   12 o   33.316   13.401   14.226   16.152   14.226   16.152   14.226   16.152   33.316   18.952   33.316   18.952 0.000000 0.000000 
1 1 1  -12    0   13 o   27.331   12.120   5.5847   15.971   5.5847   15.971   5.5847   15.971   27.331   17.141   27.331   17.141 -0.000000 0.000000 
1 1 1  -12    0   14 o   22.734   10.761  -3.1886   15.768  -3.1886   15.768  -3.1886   15.768   22.734   15.218   22.734   15.218 -0.000000 0.000000 
1 1 1  -12    0   15 o   15.955   8.1579 -27.5437   15.813 -27.5437   15.813 -27.5437   15.813   15.955   11.537   15.955   11.537 -0.000000 0.000000 
1 1 1  -12    0   17 o   36.518   14.457   18.970   18.401   18.970   18.401   18.970   18.401   36.518   20.445   36.518   20.445 -0.000000 0.000000 
1 1 1  -12    1    1 o  137.074   9.8897  165.339   22.221  173.668   31.215  156.781   31.640  140.891   13.494  133.257   14.462 7.633820 19.77944 
1 1 1  -12    1    2 o   37.935   12.303 -11.6097   17.400  -9.4492   24.306 -13.8809   24.920   38.407   17.495   37.462   17.303 0.9445419 24.60572 
1 1 1  -12    1    3 o   44.523   13.377   5.0879   17.610   15.359   22.336 -11.7873   28.629   48.024   19.037   41.021   18.799 7.003769 26.75450 
1 1 1  -12    1    4 o   39.690   12.319  -0.6116   15.460  -3.3753   21.965   2.1022   21.765   38.598   17.184   40.782   17.656 -2.183975 24.63795 
1 1 1  -12    1    5 o   48.418   11.850   8.2498   14.742 -23.1706   20.246   43.707   21.507   30.103   14.409   66.733   18.817 -36.63023 23.69993 
1 1 1  -12    1    6 o  110.361   8.3180  107.309   15.062  111.718   21.317  102.913   21.284  112.784   11.512  107.937   12.010 4.846779 16.63603 
1 1 1  -12    1    7 o  117.408   10.858  118.926   20.932   0.0000   0.0000  118.926   20.932  ?   ?   117.408   10.858      ?      ? 
1 1 1  -12    1    8 o   41.818   11.807   1.5775   13.760   27.069   20.897 -17.9338   18.282   54.055   18.998   29.580   14.026 24.47481 23.61486 
1 1 1  -12    1    9 o   42.872   11.820   10.516   13.341  -7.4785   20.093   24.702   17.840   34.567   15.808   51.177   17.578 -16.60943 23.64035 
1 1 1  -12    1   10 o   94.571   8.3913   78.193   13.002   84.606   19.111   72.667   17.740   98.171   11.857   90.971   11.877 7.199852 16.78253 
1 1 1  -12    1   11 o   29.514   9.7902 -17.9643   12.032 -30.6164   15.809  -0.5474   18.549   23.246   11.472   35.781   15.868 -12.53527 19.58037 
1 1 1  -12    1   12 o   37.224   11.040  -4.3941   12.526 -22.2500   16.285   21.475   19.602   25.814   12.498   48.633   18.203 -22.81884 22.08052 
1 1 1  -12    1   13 o   93.664   9.3393   72.927   13.223   48.684   16.248  120.483   22.756   71.469   14.345  115.858   11.963 -44.38986 18.67869 
1 1 1  -12    1   14 o   43.138   11.747   15.940   11.723   15.420   16.034   16.536   17.184   42.534   16.338   43.742   16.884 -1.207771 23.49445 
1 1 1  -12    1   15 o   53.660   11.457   27.337   12.422   8.6936   16.788   49.891   18.465   37.971   15.938   69.348   16.463 -31.37753 22.91406 
1 1 1  -12    1   16 o   38.420   11.241   7.0616   12.110  -3.9066   16.425   20.126   17.926   31.420   14.339   45.420   17.316 -14.00049 22.48182 
1 1 1  -12    1   17 o   40.754   11.086   5.7408   12.612 -17.8121   17.485   31.284   18.209   27.672   13.284   53.835   17.753 -26.16245 22.17285 
1 1 1  -12    2    1 o   93.886   15.556   87.978   23.521   86.903   34.529   88.909   32.129   92.686   22.838   95.085   21.128 -2.399162 31.11240 
1 1 1  -12    2    2 o   67.703   13.264   30.794   19.223   89.517   30.207  -9.1734   24.921   96.473   19.736   38.933   17.727 57.53999 26.52819 
1 1 1  -12    2    3 o  116.822   10.501  121.041   20.066  117.935   27.102  124.810   29.852  115.498   14.292  118.146   15.389 -2.648094 21.00226 
1 1 1  -12    2    4 o   75.401   19.495   55.723   24.313   0.0000   0.0000   55.723   24.313  ?   ?    75.401   19.495      ?      ? 
1 1 1  -12    2    5 o   88.559   12.495   76.663   17.502   67.612   26.955   83.260   23.012   81.407   20.251   95.712   14.644 -14.30537 24.99049 
1 1 1  -12    2    6 o   39.362   11.390  -3.9668   15.005 -52.0557   24.904   23.436   18.800   28.116   13.967   50.608   17.995 -22.49170 22.77964 
1 1 1  -12    2    7 o   44.409   12.783   10.593   14.558   16.408   22.311   6.2828   19.211   48.183   19.049   40.636   17.052 7.547523 25.56675 
1 1 1  -12    2    8 o   84.691   11.063   59.204   14.673   28.875   18.130  116.782   24.980   54.921   17.689  114.462   13.292 -59.54026 22.12662 
1 1 1  -12    2    9 o   47.672   11.222   13.539   12.617  -9.5827   17.149   40.822   18.628   31.009   14.333   64.334   17.272 -33.32481 22.44497 
1 1 1  -12    2   10 o   40.288   10.700   2.4312   12.073   27.667   16.928 -23.6888   17.222   53.868   17.066   26.707   12.911 27.16098 21.39953 
1 1 1  -12    2   11 o   45.781   11.791   18.237   11.736   11.830   16.359   25.031   16.846   40.811   16.256   50.750   17.085 -9.938648 23.58228 
1 1 1  -12    2   12 o   32.591   14.739  -4.5322   16.872   0.0000   0.0000  -4.5322   16.872  ?   ?    32.591   14.739      ?      ? 
1 1 1  -12    2   13 o   57.778   11.932   34.461   13.585   51.123   18.201   13.503   20.413   72.011   15.826   43.545   17.861 28.46518 23.86335 
1 1 1  -12    2   14 o   34.513   10.581  -0.3002   11.702   11.377   16.483 -12.1681   16.617   40.057   16.191   28.970   13.626 11.08747 21.16117 
1 1 1  -12    2   15 o   52.133   12.547   29.148   12.858   27.175   17.921   31.241   18.458   50.605   17.604   53.660   17.883 -3.054749 25.09392 
1 1 1  -12    2   16 o  112.729   7.7235  115.546   14.250  112.773   19.321  118.853   21.101  111.632   10.541  113.826   11.291 -2.194450 15.44697 
1 1 1  -12    2   17 o   64.509   11.992   43.342   13.388   27.615   17.707   64.328   20.454   50.518   17.503   78.500   16.399 -27.98234 23.98493 
1 1 1  -12    3    1 o   50.235   14.896   7.5856   20.692   32.536   33.774  -7.4065   26.181   60.349   23.565   40.120   18.229 20.22959 29.79272 
1 1 1  -12    3    2 o   37.980   12.257 -21.5622   19.582 -88.9047   35.307   8.3560   23.534   31.317   15.717   44.643   18.811 -13.32641 24.51324 
1 1 1  -12    3    3 f  131.361   11.922  150.564   25.713   0.0000   0.0000  150.564   25.713  ?   ?   131.361   11.922      ?      ? 
1 1 1  -12    3    4 o   36.767   16.640  -5.3921   21.555   0.0000   0.0000  -5.3921   21.555  ?   ?    36.767   16.640      ?      ? 
1 1 1  -12    3    5 o   98.944   13.496   88.025   21.924   0.0000   0.0000   88.025   21.924  ?   ?    98.944   13.496      ?      ? 
1 1 1  -12    3    6 o   51.247   13.871   21.356   17.302 -13.4331   35.967   31.831   19.736   44.796   20.724   57.698   18.442 -12.90261 27.74159 
1 1 1  -12    3    7 o   71.857   14.957   28.964   17.326  107.684   39.767   10.520   19.249  100.829   24.306   42.886   17.438 57.94284 29.91437 
1 1 1  -12    3    8 o  137.486   10.592  149.795   18.844  216.750   45.782  136.139   20.676  149.456   18.657  125.515   10.033 23.94069 21.18387 
1 1 1  -12    3    9 o   64.130   11.548   37.662   13.381   65.198   20.204   16.146   17.859   83.227   15.351   45.032   17.256 38.19521 23.09575 
1 1 1  -12    3   10 o   47.585   12.274   19.759   12.485   17.196   17.363   22.503   17.967   45.548   17.116   49.621   17.598 -4.073673 24.54853 
1 1 1  -12    3   11 o   57.025   12.070   32.618   12.187   29.288   16.672   36.439   17.859   54.118   16.907   59.933   17.231 -5.815079 24.14011 
1 1 1  -12    3   13 o   60.422   12.090   37.617   12.533   37.682   17.685   37.551   17.762   60.496   17.065   60.348   17.130 0.1475830 24.17944 
1 1 1  -12    3   14 o   81.836   11.452   69.365   14.803   87.629   19.905   46.760   22.144   98.023   12.368   65.649   19.277 32.37440 22.90369 
1 1 1  -12    3   15 o   34.686   10.747  -1.5412   12.208 -13.8768   16.428   13.673   18.244   27.838   13.228   41.533   16.943 -13.69548 21.49489 
1 1 1  -12    3   16 o   64.837   11.982   44.944   12.925   47.754   18.040   41.980   18.527   67.477   16.436   62.197   17.439 5.279682 23.96336 
1 1 1  -12    3   17 o   76.030   16.116   60.785   19.494   0.0000   0.0000   60.785   19.494  ?   ?    76.030   16.116      ?      ? 
1 1 1  -12    4    1 o   70.156   15.142   50.369   19.007   65.340   29.546   39.799   24.826   78.083   22.068   62.229   20.740 15.85419 30.28407 
1 1 1  -12    4    2 o   82.306   17.613   60.375   21.751  118.283   49.313   46.387   24.237   97.632   28.796   66.981   20.289 30.65097 35.22564 
1 1 1  -12    4    3 o   77.093   15.642   68.883   21.142   45.056   42.084   76.927   24.452   65.144   26.032   89.041   17.349 -23.89647 31.28365 
1 1 1  -12    4    4 o   48.944   13.010   9.8917   19.656 -84.5977   39.410   41.182   22.679   34.053   17.020   63.835   19.683 -29.78156 26.02069 
1 1 1  -12    4    5 o   78.361   11.802   53.051   15.821   22.283   20.322  100.399   25.210   50.842   18.625  105.880   14.502 -55.03782 23.60459 
1 1 1  -12    4    6 o  107.418   9.1694   99.777   16.015   89.693   20.941  113.983   24.855  101.185   12.605  113.650   13.320 -12.46517 18.33881 
1 1 1  -12    4    7 o   51.554   12.768   24.444   13.567   29.937   18.700   18.339   19.714   55.653   17.969   47.456   18.143 8.196754 25.53516 
1 1 1  -12    4    8 o   63.595   12.412   40.164   13.926   53.046   19.623   27.094   19.766   73.990   16.566   53.201   18.489 20.78955 24.82485 
1 1 1  -12    4    9 o   55.547   14.339   16.228   15.955   58.680   32.366   2.5995   18.338   73.472   23.632   37.621   16.247 35.85095 28.67803 
1 1 1  -12    4   10 o   36.509   11.440  -6.0428   15.422 -63.3434   31.449   12.097   17.695   31.124   15.500   41.894   16.831 -10.76944 22.88063 
1 1 1  -12    4   11 o   44.951   17.394   16.843   18.273   0.0000   0.0000   16.843   18.273  ?   ?    44.951   17.394      ?      ? 
1 1 1  -12    4   12 o   84.268   9.9395   64.213   13.221   50.202   17.291   83.936   20.515   72.327   15.050   96.208   12.987 -23.88187 19.87904 
1 1 1  -12    4   13 o   51.773   12.454   27.476   12.771   31.104   17.673   23.511   18.475   54.737   17.447   48.810   17.777 5.926506 24.90841 
1 1 1  -12    4   14 o  100.535   12.097   92.175   19.969   92.175   19.969   0.0000   0.0000  100.535   12.097  ?   ?       ?      ? 
1 1 1  -12    4   15 o   69.473   12.978   45.020   14.458   31.020   17.300   77.447   26.329   54.468   17.252   84.478   19.392 -30.01009 25.95538 
1 1 1  -12    4   16 o   54.763   12.613   31.580   13.052   33.700   18.128   29.299   18.808   56.589   17.622   52.938   18.051 3.651543 25.22630 
1 1 1  -12    5    1 o   86.553   28.420   87.091   46.681   87.091   46.681   0.0000   0.0000   86.553   28.420  ?   ?       ?      ? 
1 1 1  -12    5    2 o   37.570   18.547 -70.0487   41.448 -70.0487   41.448   0.0000   0.0000   37.570   18.547  ?   ?       ?      ? 
1 1 1  -12    5    3 o  154.359   7.8315  203.171   19.711  184.183   26.073  228.499   30.112  146.191   10.863  162.527   11.284 -16.33569 15.66306 
1 1 1  -12    5    4 o   87.294   11.645   70.935   16.059   74.855   23.446   67.471   22.040   89.560   16.554   85.029   16.382 4.531342 23.28940 
1 1 1  -12    5    5 o  110.534   9.4326  106.663   16.993   94.313   22.484  123.117   25.952  103.224   13.266  117.844   13.413 -14.61952 18.86525 
1 1 1  -12    5    6 o   74.906   12.377   52.609   15.131   35.895   19.730   76.479   23.579   60.278   18.316   89.534   16.652 -29.25585 24.75477 
1 1 1  -12    5    7 o   92.176   10.185   77.316   14.769   99.184   22.043   59.505   19.894  105.407   12.737   78.945   15.898 26.46254 20.37093 
1 1 1  -12    5    8 o   65.909   12.144   40.290   13.660   25.666   17.866   60.870   21.194   52.207   17.594   79.611   16.745 -27.40393 24.28886 
1 1 1  -12    5   10 o  118.583   7.6517  123.555   14.797  118.547   19.663  130.093   22.468  116.219   10.305  120.947   11.314 -4.727455 15.30342 
1 1 1  -12    5   11 o   67.511   14.642   43.971   16.253   61.962   31.427   37.402   18.990   74.064   23.225   60.957   17.838 13.10742 29.28475 
1 1 1  -12    5   12 o   68.577   16.197   51.016   21.914   30.644   28.039   82.993   35.129   54.612   21.430   82.541   24.292 -27.92868 32.39378 
1 1 1  -12    5   13 o   30.871   10.112  -9.2738   12.229 -14.7303   16.965  -3.3723   17.643   28.471   13.503   33.271   15.056 -4.800337 20.22472 
1 1 1  -12    5   14 o   46.654   12.086   21.028   12.644   30.336   17.738   11.416   18.027   53.184   17.521   40.124   16.652 13.06048 24.17229 
1 1 1  -12    5   15 o   59.142   12.161   35.878   13.975   15.445   19.008   59.919   20.618   42.796   17.356   75.488   17.040 -32.69112 24.32217 
1 1 1  -12    5   16 o   47.039   12.827   16.973   15.387   37.063   22.231  -1.5015   21.319   57.612   19.625   36.467   16.522 21.14494 25.65405 
1 1 1  -12    6    1 o   79.984   17.952   49.002   21.901  125.435   52.250   32.711   24.122  101.740   29.537   58.229   20.414 43.51094 35.90499 
1 1 1  -12    6    3 o   38.354   12.199  -4.3677   16.161  -9.6360   23.971   0.0219   21.882   37.372   17.155   39.337   17.350 -1.964394 24.39878 
1 1 1  -12    6    4 o   58.220   13.725   33.165   15.735   24.480   22.600   41.335   21.920   52.318   19.553   64.122   19.267 -11.80390 27.45076 
1 1 1  -12    6    5 o   41.715   12.181   4.2814   14.706 -13.1017   20.545   22.542   21.058   33.045   15.415   50.385   18.866 -17.34002 24.36244 
1 1 1  -12    6    6 o   66.006   13.109   43.912   14.771   44.711   20.003   42.953   21.906   67.040   17.854   64.973   19.200 2.067390 26.21861 
1 1 1  -12    6    7 o   75.534   11.620   54.875   14.477   73.410   20.520   36.504   20.429   90.357   13.832   60.710   18.674 29.64699 23.23902 
1 1 1  -12    6    8 f   78.342   11.283   58.682   13.983   58.862   19.046   58.471   20.594   78.948   15.246   77.737   16.638 1.211105 22.56682 
1 1 1  -12    6    9 o   32.528   15.070  -9.5446   19.121   0.0000   0.0000  -9.5446   19.121  ?   ?    32.528   15.070      ?      ? 
1 1 1  -12    6   10 o   27.206   13.024 -18.5243   16.553 -18.5243   16.553   0.0000   0.0000   27.206   13.024  ?   ?       ?      ? 
1 1 1  -12    6   11 o   58.237   15.253   25.208   15.435   17.357   16.942   63.530   37.431   44.771   16.890   71.703   25.403 -26.93158 30.50571 
1 1 1  -12    6   12 o   24.355   11.918 -25.4011   15.943 -25.4011   15.943   0.0000   0.0000   24.355   11.918  ?   ?       ?      ? 
1 1 1  -12    6   13 o   81.266   14.431   61.970   16.693  100.675   35.865   51.265   18.861   91.471   23.691   71.061   16.485 20.40923 28.86233 
1 1 1  -12    6   14 o   33.481   15.172  -2.7853   17.983  -2.7853   17.983   0.0000   0.0000   33.481   15.172  ?   ?       ?      ? 
1 1 1  -12    6   15 o   75.440   19.172   63.247   23.797   63.247   23.797   0.0000   0.0000   75.440   19.172  ?   ?       ?      ? 
1 1 1  -12    6   16 o   45.402   12.291   20.220   13.347   30.132   18.838   10.227   18.914   51.664   18.044   39.141   16.694 12.52293 24.58210 
1 1 1  -12    7    1 o   46.834   15.112  -3.0103   20.925   20.177   45.341  -9.2857   23.588   56.846   25.028   36.822   16.945 20.02335 30.22464 
1 1 1  -12    7    2 o  116.501   10.504  124.981   19.886  105.621   27.933  144.873   28.316  106.333   16.000  126.670   13.615 -20.33662 21.00860 
1 1 1  -12    7    3 o   46.816   13.435   12.672   16.524   27.030   24.772   1.1614   22.180   53.986   20.410   39.645   17.478 14.34116 26.87043 
1 1 1  -12    7    4 o   31.935   15.043 -16.1657   20.397   0.0000   0.0000 -16.1657   20.397  ?   ?    31.935   15.043      ?      ? 
1 1 1  -12    7    5 f   34.866   11.216 -13.9572   15.148   6.4137   20.960 -36.2295   21.916   41.355   17.604   28.378   13.905 12.97696 22.43298 
1 1 1  -12    7    6 o   99.514   10.211   85.882   16.270   72.996   20.427  108.246   26.908   90.142   13.802  108.885   15.051 -18.74357 20.42130 
1 1 1  -12    7    7 o   47.693   11.671   13.097   14.294   40.957   19.548 -18.9186   20.955   63.873   17.915   31.514   14.964 32.35896 23.34239 
1 1 1  -12    7    8 o   45.639   12.283   15.072   13.450   2.6702   18.136   30.227   20.049   36.723   16.007   54.555   18.637 -17.83221 24.56682 
1 1 1  -12    7    9 o   51.884   17.767   26.170   18.222   26.170   18.222   0.0000   0.0000   51.884   17.767  ?   ?       ?      ? 
1 1 1  -12    7   10 o   82.743   16.421   52.053   17.247   40.226   18.471  132.592   48.198   63.164   17.301  102.322   27.915 -39.15742 32.84105 
1 1 1  -12    7   11 o   42.705   13.180   8.5026   16.322   9.7270   29.812   7.9785   19.505   45.620   20.179   39.791   16.961 5.829109 26.36066 
1 1 1  -12    7   12 o   39.234   11.195   4.7951   12.818   23.466   17.578 -16.4066   18.731   48.828   17.396   29.641   14.096 19.18649 22.39070 
1 1 1  -12    7   13 o   40.460   11.690   8.7243   13.374   24.495   18.934  -6.9792   18.893   48.579   17.948   32.342   14.983 16.23678 23.37968 
1 1 1  -12    7   15 o   58.789   15.366   29.011   16.762   71.362   36.755   17.890   18.834   72.806   25.218   44.773   17.565 28.03286 30.73227 
1 1 1  -12    8    1 o  127.256   14.490  161.801   24.370  156.975   49.505  163.345   27.997  118.640   26.122  135.872   12.550 -17.23198 28.97997 
1 1 1  -12    8    2 o   39.803   17.643  -0.4626   22.903   0.0000   0.0000  -0.4626   22.903  ?   ?    39.803   17.643      ?      ? 
1 1 1  -12    8    3 o   38.253   11.308 -19.0047   16.587 -99.9102   28.105   24.242   20.548   24.822   12.631   51.685   18.759 -26.86326 22.61508 
1 1 1  -12    8    4 o   74.458   19.020   55.780   23.336   0.0000   0.0000   55.780   23.336  ?   ?    74.458   19.020      ?      ? 
1 1 1  -12    8    6 o   41.873   12.323   8.0662   14.845   19.658   19.841  -6.6739   22.374   47.425   18.184   36.321   16.636 11.10405 24.64593 
1 1 1  -12    8    7 o   37.629   16.462   2.7104   19.343   2.7104   19.343   0.0000   0.0000   37.629   16.462  ?   ?       ?      ? 
1 1 1  -12    8    8 o   34.572   10.947 -10.0146   14.420   9.5469   18.335 -41.7298   23.346   40.804   16.853   28.341   13.978 12.46280 21.89492 
1 1 1  -12    8    9 o   96.628   14.915  113.532   20.235  124.063   22.804   74.526   43.887  117.909   11.779   75.346   27.405 42.56274 29.82937 
1 1 1  -12    8   10 o   58.569   12.480   29.184   14.364   8.6059   18.095   64.234   23.616   39.293   16.523   77.845   18.709 -38.55262 24.96059 
1 1 1  -12    8   11 o   60.315   12.910   38.570   14.301   48.037   19.965   28.595   20.494   67.932   17.716   52.697   18.783 15.23546 25.81991 
1 1 1  -12    8   12 o   37.653   16.511   4.7425   19.559   0.0000   0.0000   4.7425   19.559  ?   ?    37.653   16.511      ?      ? 
1 1 1  -12    8   13 o   67.726   13.002   51.485   15.988   30.644   23.642   69.049   21.703   53.218   19.977   82.235   16.645 -29.01748 26.00331 
1 1 1  -12    8   14 o   58.523   13.022   36.649   14.176   43.327   19.939   29.824   20.159   63.771   18.166   53.274   18.663 10.49715 26.04428 
1 1 1  -12    9    1 o   97.378   14.015  100.057   21.791   83.247   32.536  113.732   29.345   85.975   22.710  108.780   16.430 -22.80443 28.03053 
1 1 1  -12    9    2 o   34.103   15.981 -13.6791   22.500   0.0000   0.0000 -13.6791   22.500  ?   ?    34.103   15.981      ?      ? 
1 1 1  -12    9    3 o   46.669   13.107   3.4348   16.909   42.568   26.912 -22.0890   21.734   62.278   21.578   31.060   14.883 31.21788 26.21303 
1 1 1  -12    9    4 o   38.156   17.452  -5.3276   24.506  -5.3276   24.506   0.0000   0.0000   38.156   17.452  ?   ?       ?      ? 
1 1 1  -12    9    6 o   29.626   14.333 -27.0190   21.319   0.0000   0.0000 -27.0190   21.319  ?   ?    29.626   14.333      ?      ? 
1 1 1  -12    9    7 o   52.953   16.599   13.463   19.739   9.9252   21.027   39.698   57.264   42.595   17.856   63.312   27.988 -20.71677 33.19883 
1 1 1  -12    9    8 o   65.861   11.286   41.625   16.410   83.023   22.508  -5.3496   23.976   94.070   14.573   37.653   17.237 56.41619 22.57186 
1 1 1  -12    9    9 o   46.754   12.817   20.044   14.195   23.879   18.685   14.809   21.828   49.097   17.878   44.412   18.369 4.685558 25.63309 
1 1 1  -12    9   10 o   59.184   12.363   36.000   14.618   56.852   20.288   13.490   21.079   74.815   16.913   43.553   18.036 31.26167 24.72555 
1 1 1  -12    9   11 o   55.305   12.121   25.452   14.581  -0.4966   19.076   61.918   22.614   35.066   15.782   75.543   18.402 -40.47697 24.24250 
1 1 1  -12    9   12 o   49.488   12.855   21.090   15.620  -1.1830   22.465   41.936   21.733   37.453   16.966   61.523   19.317 -24.07028 25.70967 
1 1 1  -12    9   13 o   44.355   12.602   15.176   14.404   5.2187   19.580   26.921   21.266   38.029   16.602   50.680   18.962 -12.65139 25.20305 
1 1 1  -12    9   14 f   62.412   12.549   43.281   14.964   67.104   21.627   21.405   20.725   78.904   17.181   45.920   18.295 32.98315 25.09768 
1 1 1  -12   10    1 o   76.890   14.608   67.428   21.663   26.921   33.603   96.236   28.338   55.404   22.842   98.376   18.215 -42.97227 29.21569 
1 1 1  -12   10    2 o   34.391   11.539 -21.5890   17.890 -46.0248   29.934  -8.0129   22.312   32.771   16.096   36.012   16.538 -3.240555 23.07798 
1 1 1  -12   10    3 o   31.718   15.073 -19.1517   21.337   0.0000   0.0000 -19.1517   21.337  ?   ?    31.718   15.073      ?      ? 
1 1 1  -12   10    4 o   34.064   15.965 -14.3644   22.469   0.0000   0.0000 -14.3644   22.469  ?   ?    34.064   15.965      ?      ? 
1 1 1  -12   10    5 o   45.921   22.412 -80.5952   20.710 -86.2095   22.334 -46.1585   55.313  ?   ?    45.921   22.412      ?      ? 
1 1 1  -12   10    6 o   44.112   15.154 -13.9856   20.680 -17.6833   22.047   13.087   59.654   32.363   15.362   55.862   26.127 -23.49934 30.30892 
1 1 1  -12   10    7 o   29.032   9.9256 -27.9595   14.940 -11.8146   19.617 -50.2598   23.055   31.831   14.918   26.233   13.097 5.597466 19.85128 
1 1 1  -12   10    8 o   81.433   11.808   61.668   16.923  124.955   26.974   20.586   21.733  115.162   14.266   47.704   18.820 67.45772 23.61565 
1 1 1  -12   10    9 o   63.596   13.508   44.282   15.774   55.142   21.853   32.470   22.791   72.143   18.394   55.049   19.788 17.09398 27.01656 
1 1 1  -12   10   10 o   57.327   12.483   33.696   15.538   60.930   21.784   5.4960   22.168   75.264   17.891   39.390   17.413 35.87368 24.96654 
1 1 1  -12   10   11 o   30.137   10.264 -25.8746   15.345  -9.1195   21.614 -42.9035   21.790   34.056   15.861   26.218   13.031 7.838291 20.52777 
1 1 1  -12   10   12 o   46.447   12.724   19.440   14.634   30.409   19.982   6.7516   21.492   53.083   18.582   39.812   17.387 13.27059 25.44782 
1 1 1  -12   10   13 o   35.754   11.397  -3.3996   14.752 -18.7007   20.567   12.815   21.172   29.847   14.349   41.661   17.712 -11.81354 22.79497 
1 1 1  -12   11    1 o   35.432   17.338 -40.9077   33.738 -40.9077   33.738   0.0000   0.0000   35.432   17.338  ?   ?       ?      ? 
1 1 1  -12   11    2 o   40.149   12.731  -5.2650   19.249 -43.0067   31.807   16.546   24.180   33.892   16.636   46.407   19.275 -12.51469 25.46148 
1 1 1  -12   11    3 o   89.712   20.010   95.004   27.178   82.716   29.698  158.328   67.416   86.059   21.165   93.365   33.965 -7.305779 40.01979 
1 1 1  -12   11    4 o   62.917   27.625 -66.0083   25.103 -97.4007   28.226   52.777   54.905  ?   ?    62.917   27.625      ?      ? 
1 1 1  -12   11    5 o   73.020   20.481   59.688   25.550   59.688   25.550   0.0000   0.0000   73.020   20.481  ?   ?       ?      ? 
1 1 1  -12   11    6 o   35.324   16.404  -9.1867   22.857   0.0000   0.0000  -9.1867   22.857  ?   ?    35.324   16.404      ?      ? 
1 1 1  -12   11    7 f   39.909   12.416   4.3858   15.827   8.0919   21.841   0.2882   22.966   41.199   17.762   38.618   17.354 2.580791 24.83232 
1 1 1  -12   11    8 o  109.544   12.984  112.287   23.352  112.287   23.352   0.0000   0.0000  109.544   12.984  ?   ?       ?      ? 
1 1 1  -12   11    9 o   59.927   13.132   33.538   18.153  -4.8037   25.172   75.087   26.204   37.661   17.393   82.192   19.679 -44.53145 26.26335 
1 1 1  -12   11   11 o  102.919   14.258  100.418   24.093   0.0000   0.0000  100.418   24.093  ?   ?   102.919   14.258      ?      ? 
1 1 1  -12   11   12 o   35.199   11.393  -2.3307   14.707  -6.6820   19.686   3.1655   22.125   32.630   15.177   37.769   16.997 -5.139191 22.78690 
1 1 1  -12   12    1 o   62.024   18.852   46.494   32.096   43.452   36.960   55.822   64.726   60.352   24.297   63.697   28.831 -3.345512 37.70361 
1 1 1  -12   12    2 o   81.794   20.950   88.987   31.798   73.102   36.013  145.186   67.738   75.448   24.971   88.139   33.646 -12.69073 41.90001 
1 1 1  -12   12    3 o   69.474   15.830   53.489   20.738   81.049   33.260   35.958   26.527   81.907   23.504   57.041   21.210 24.86634 31.65946 
1 1 1  -12   12    4 o   71.617   14.348   43.419   21.848  -1.6117   27.599  119.002   35.756   40.615   18.555  102.618   21.890 -62.00348 28.69592 
1 1 1  -12   12    5 o   26.127   13.152 -64.7388   25.702 -64.7388   25.702   0.0000   0.0000   26.127   13.152  ?   ?       ?      ? 
1 1 1  -12   12    6 o   87.552   14.283   91.441   21.658   56.111   31.775  122.100   29.600   65.299   23.376  109.804   16.418 -44.50520 28.56598 
1 1 1  -12   12    7 o   44.836   18.806   15.719   23.347   15.719   23.347   0.0000   0.0000   44.836   18.806  ?   ?       ?      ? 
1 1 1  -12   12    8 o   46.656   13.795   17.700   18.212   6.0368   27.705   26.574   24.166   42.654   19.122   50.658   19.890 -8.003845 27.59074 
1 1 1  -12   12    9 o   50.939   13.665   22.183   16.752   3.5129   21.715   49.625   26.326   38.246   17.053   63.633   21.358 -25.38647 27.33027 
1 1 1  -12   12   10 o   77.090   18.741   63.668   23.491   63.668   23.491   0.0000   0.0000   77.090   18.741  ?   ?       ?      ? 
1 1 1  -12   13    1 o   42.415   8.5470   21.354   6.7355   25.351   6.8991 -59.9159   31.110   54.291   7.7397   30.539   15.242 23.75218 17.09408 
1 1 1  -12   13    2 f   68.890   23.090   59.633   30.769   0.0000   0.0000   59.633   30.769  ?   ?    68.890   23.090      ?      ? 
1 1 1  -12   13    3 o   59.985   21.679   42.396   27.398   0.0000   0.0000   42.396   27.398  ?   ?    59.985   21.679      ?      ? 
1 1 1  -12   13    4 o   50.119   16.181   14.927   27.401   21.525   30.432 -13.3341   62.981   49.846   21.215   50.391   24.439 -0.5444717 32.36282 
1 1 1  -12   13    5 o   42.881   13.493   6.4440   19.141   15.109   28.281  -0.8805   26.001   46.282   20.081   39.481   18.026 6.801712 26.98554 
1 1 1  -12   13    6 o   33.606   11.355 -18.0673   17.792 -28.3452   25.936  -8.9309   24.454   31.748   15.462   35.464   16.632 -3.716530 22.70907 
1 1 1  -12   13    7 f   45.287   13.779   12.319   19.671  -9.0602   31.115   26.553   25.389   39.826   18.704   50.748   20.239 -10.92212 27.55839 
1 1 1  -12   13    8 o   65.345   15.991   51.156   20.703   55.047   32.099   48.384   27.091   66.459   23.527   64.231   21.665 2.227852 31.98256 
1 1 1  -12   13    9 o   60.018   13.749   43.208   18.592   69.577   25.005   10.601   27.805   77.121   19.682   42.914   19.203 34.20722 27.49778 
1 1 1  -12   14    1 o   55.124   9.4168   41.272   8.9739   47.811   9.3864 -28.2510   30.606   74.659   7.6574   35.590   17.207 39.06904 18.83368 
1 1 1  -12   14    2 o   46.129   9.1683   25.630   7.0428   29.025   7.2221 -40.2095   31.805   58.188   7.5595   34.071   16.706 24.11693 18.33655 
1 1 1  -12   14    3 o   52.298   15.765   24.754   23.531   29.601   36.603   21.339   30.720   54.452   23.223   50.145   21.328 4.306862 31.53090 
1 1 1  -12   14    4 o   52.296   22.127   25.023   32.780   25.023   32.780   0.0000   0.0000   52.296   22.127  ?   ?       ?      ? 
1 1 1  -12   14    5 o   30.974   10.966 -53.1465   21.158 -122.8450   46.147 -34.5948   23.808   32.526   16.514   29.422   14.432 3.103926 21.93138 
1 1 1  -12   14    6 o   50.321   15.939   24.489   27.109   34.189   29.686 -24.2215   66.527   53.329   21.667   47.313   23.383 6.016819 31.87835 
1 1 1  -11    0    2 o   41.579   19.211   0.8512   45.609   0.8512   45.609   0.8512   45.609   41.579   27.169   41.579   27.169 0.000000 0.000000 
1 1 1  -11    0    3 o   18.333   9.3742 -39.2899   20.900 -39.2899   20.900 -39.2899   20.900   18.333   13.257   18.333   13.257 -0.000000 0.000000 
1 1 1  -11    0    4 o  171.649   5.3731  244.699   21.319  244.699   21.319  244.699   21.319  171.649   7.5987  171.649   7.5987 -0.000000 0.000000 
1 1 1  -11    0    5 o   30.536   13.350   6.5349   18.692   6.5349   18.692   6.5349   18.692   30.536   18.880   30.536   18.880 0.000000 0.000000 
1 1 1  -11    0    6 o  186.457   7.7509  292.416   33.292  292.416   33.292  292.416   33.292  186.457   10.961  186.457   10.961 0.000000 0.000000 
1 1 1  -11    0    7 o  129.428   6.9741  141.384   20.679  141.384   20.679  141.384   20.679  129.428   9.8629  129.428   9.8629 -0.000000 0.000000 
1 1 1  -11    0    8 o   59.864   13.864   38.832   17.082   38.832   17.082   38.832   17.082   59.864   19.607   59.864   19.607 -0.000000 0.000000 
1 1 1  -11    0    9 o  101.733   13.690   98.052   28.936   98.052   28.936   98.052   28.936  101.733   19.361  101.733   19.361 0.000000 0.000000 
1 1 1  -11    0   10 o   50.492   17.822   34.556   25.444   34.556   25.444   34.556   25.444   50.492   25.204   50.492   25.204 -0.000000 0.000000 
1 1 1  -11    0   12 o   43.402   13.756   24.016   14.785   24.016   14.785   24.016   14.785   43.402   19.454   43.402   19.454 -0.000000 0.000000 
1 1 1  -11    0   13 o   43.481   13.800   24.140   14.879   24.140   14.879   24.140   14.879   43.481   19.517   43.481   19.517 -0.000000 0.000000 
1 1 1  -11    0   14 o   23.807   11.178  -2.1645   16.432  -2.1645   16.432  -2.1645   16.432   23.807   15.808   23.807   15.808 0.000000 0.000000 
1 1 1  -11    0   15 o  160.849   5.1645  216.997   19.198  216.997   19.198  216.997   19.198  160.849   7.3037  160.849   7.3037 0.000000 0.000000 
1 1 1  -11    0   17 o   92.034   7.9005   75.858   16.221   75.858   16.221   75.858   16.221   92.034   11.173   92.034   11.173 -0.000000 0.000000 
1 1 1  -11    0   18 o   62.888   12.778   43.188   16.181   43.188   16.181   43.188   16.181   62.888   18.072   62.888   18.072 -0.000000 0.000000 
1 1 1  -11    0   19 o   28.691   12.254   9.7087   14.951   9.7087   14.951   9.7087   14.951   28.691   17.329   28.691   17.329 0.000000 0.000000 
1 1 1  -11    1    1 o   44.418   19.171   0.9195   25.501   0.9195   25.501   0.0000   0.0000   44.418   19.171  ?   ?       ?      ? 
1 1 1  -11    1    2 o   58.077   14.496   27.164   17.288   21.190   23.457   34.267   25.578   53.498   19.935   62.656   21.052 -9.158260 28.99280 
1 1 1  -11    1    3 o   63.859   20.011   36.478   23.336   0.0000   0.0000   36.478   23.336  ?   ?    63.859   20.011      ?      ? 
1 1 1  -11    1    4 o   46.988   17.992   14.419   19.408   14.419   19.408   0.0000   0.0000   46.988   17.992  ?   ?       ?      ? 
1 1 1  -11    1    5 o  110.460   11.130  102.921   20.186  102.921   20.186   0.0000   0.0000  110.460   11.130  ?   ?       ?      ? 
1 1 1  -11    1    6 o  249.048   5.0676  514.960   20.687  524.256   30.257  506.802   28.346  251.082   7.3397  247.014   6.9894 4.067383 10.13520 
1 1 1  -11    1    8 o   53.407   13.860   22.963   15.130   23.564   18.065   21.551   27.690   52.144   17.691   54.670   21.340 -2.525608 27.71929 
1 1 1  -11    1    9 o   64.118   13.469   33.895   14.085   25.958   16.541   54.827   26.863   53.435   16.863   74.801   21.008 -21.36607 26.93893 
1 1 1  -11    1   10 o   96.597   7.8694   79.768   12.420   69.894   16.856   91.499   18.373   89.988   11.408  103.206   10.843 -13.21758 15.73877 
1 1 1  -11    1   11 o   34.406   11.112  -5.3826   12.353  -8.3925   24.496  -4.3562   14.305   38.338   17.502   30.474   13.695 7.864363 22.22310 
1 1 1  -11    1   12 o   57.604   10.755   30.556   11.033   47.386   16.221   16.071   15.049   71.374   14.340   43.834   16.032 27.53977 21.50970 
1 1 1  -11    1   13 o   67.078   10.826   29.520   12.063   81.731   23.802   11.473   13.994   94.408   15.356   39.747   15.264 54.66013 21.65181 
1 1 1  -11    1   14 o   26.319   12.285  -9.5018   13.081  -9.5018   13.081   0.0000   0.0000   26.319   12.285  ?   ?       ?      ? 
1 1 1  -11    1   15 o   73.526   10.122   52.262   11.731   63.626   15.797   38.292   17.515   84.884   11.335   62.169   16.773 22.71474 20.24340 
1 1 1  -11    1   17 o   88.440   7.5603   69.880   10.939   63.199   14.805   77.912   16.234   83.764   10.765   93.116   10.618 -9.352173 15.12067 
1 1 1  -11    1   18 o   64.684   14.383   41.919   14.880   41.919   14.880   0.0000   0.0000   64.684   14.383  ?   ?       ?      ? 
1 1 1  -11    1   19 f   78.830   13.003   59.516   16.829   0.0000   0.0000   59.516   16.829  ?   ?    78.830   13.003      ?      ? 
1 1 1  -11    2    1 o   43.635   14.907 -32.1901   22.813 -31.1714   25.052 -37.1358   55.201   33.586   16.064   53.683   25.116 -20.09721 29.81372 
1 1 1  -11    2    2 o   80.682   21.242   60.402   28.526   0.0000   0.0000   60.402   28.526  ?   ?    80.682   21.242      ?      ? 
1 1 1  -11    2    3 o  111.611   12.786  105.667   23.431  105.667   23.431   0.0000   0.0000  111.611   12.786  ?   ?       ?      ? 
1 1 1  -11    2    4 o   56.503   18.845   27.360   20.496   0.0000   0.0000   27.360   20.496  ?   ?    56.503   18.845      ?      ? 
1 1 1  -11    2    5 o   91.207   14.745   55.571   16.994   43.942   18.416  122.251   44.100   69.717   16.369  112.697   24.530 -42.97995 29.48993 
1 1 1  -11    2    6 o   55.084   14.378   23.853   15.865   26.348   18.105   15.601   32.928   54.885   17.677   55.284   22.681 -0.3990288 28.75560 
1 1 1  -11    2    7 o  114.584   10.344  117.560   17.262  123.726   20.565  102.854   31.760  121.249   10.330  107.919   17.924 13.33051 20.68810 
1 1 1  -11    2    8 o   97.417   8.2279   81.103   13.101   79.247   17.628   83.393   19.580   96.343   11.144   98.490   12.108 -2.146469 16.45572 
1 1 1  -11    2    9 o   72.733   14.616   48.058   16.848   48.058   16.848   0.0000   0.0000   72.733   14.616  ?   ?       ?      ? 
1 1 1  -11    2   10 o   36.849   10.713   5.1336   10.692  -1.4839   15.118   11.756   15.124   32.784   14.442   40.913   15.826 -8.129272 21.42553 
1 1 1  -11    2   11 o  124.804   6.4419  132.340   13.198  135.460   18.704  129.247   18.625  126.310   9.0191  123.297   9.2005 3.013466 12.88388 
1 1 1  -11    2   12 o   80.127   12.259   56.881   16.127   0.0000   0.0000   56.881   16.127  ?   ?    80.127   12.259      ?      ? 
1 1 1  -11    2   13 o   81.426   8.4221   58.312   11.230   53.948   15.920   62.634   15.844   78.164   12.405   84.688   11.395 -6.523743 16.84420 
1 1 1  -11    2   14 o   60.833   10.594   35.896   10.522   32.867   14.609   39.161   15.168   58.013   15.167   63.654   14.795 -5.640591 21.18764 
1 1 1  -11    2   15 o  118.074   6.3017  118.925   12.117  111.993   15.976  128.316   18.594  114.298   8.5129  121.850   9.2939 -7.551743 12.60344 
1 1 1  -11    2   16 o   99.155   12.643   90.145   20.582   0.0000   0.0000   90.145   20.582  ?   ?    99.155   12.643      ?      ? 
1 1 1  -11    2   18 o   79.763   12.484   65.392   13.647   63.219   15.368   73.500   29.683   83.048   11.271   76.478   22.280 6.569229 24.96815 
1 1 1  -11    2   19 o   45.205   10.601   16.729   10.760   38.005   16.089  -0.4879   14.473   59.571   16.076   30.839   13.823 28.73228 21.20221 
1 1 1  -11    3    1 o   55.144   16.818   10.703   23.024   15.834   25.146 -15.9044   57.263   51.296   20.241   58.992   26.864 -7.695885 33.63595 
1 1 1  -11    3    2 o   91.323   17.120   75.281   22.157   72.964   24.630   85.109   50.734   90.188   17.262   92.458   29.571 -2.270149 34.24066 
1 1 1  -11    3    3 o   74.619   15.650   57.346   21.416   69.687   24.290   14.246   45.392   87.944   17.438   61.293   25.992 26.65028 31.29977 
1 1 1  -11    3    4 o   73.624   16.172   16.961   18.249   0.9690   19.661  116.415   49.031   39.346   16.906  107.902   27.573 -68.55672 32.34361 
1 1 1  -11    3    5 o  186.191   9.5184  273.832   19.604  265.967   20.924  330.332   56.079  178.906   7.1234  193.475   17.654 -14.56902 19.03683 
1 1 1  -11    3    6 o  110.877   7.8536  102.208   14.190  119.021   21.650   89.546   18.788  118.752   11.104  103.002   11.110 15.74985 15.70725 
1 1 1  -11    3    7 o   52.596   11.941   21.243   12.587   7.4568   16.781   38.975   19.032   40.146   16.298   65.046   17.456 -24.89968 23.88188 
1 1 1  -11    3    8 o   71.460   11.106   45.772   12.615   37.463   16.568   57.235   19.460   63.698   15.893   79.221   15.517 -15.52327 22.21182 
1 1 1  -11    3    9 o   64.005   10.681   36.545   11.983   57.128   17.496   18.356   16.447   80.928   13.167   47.082   16.822 33.84588 21.36242 
1 1 1  -11    3   10 o   57.123   16.265   31.498   15.988   0.0000   0.0000   31.498   15.988  ?   ?    57.123   16.265      ?      ? 
1 1 1  -11    3   11 o   93.965   8.8874   76.696   13.355   79.979   21.608   74.667   16.988   94.947   13.861   92.983   11.127 1.964493 17.77485 
1 1 1  -11    3   12 o   49.620   15.990   23.194   14.813   0.0000   0.0000   23.194   14.813  ?   ?    49.620   15.990      ?      ? 
1 1 1  -11    3   13 o   67.086   20.452   46.483   24.570   46.483   24.570   0.0000   0.0000   67.086   20.452  ?   ?       ?      ? 
1 1 1  -11    3   14 f  115.626   9.5866  112.287   15.170  143.541   33.321  104.115   17.038  121.765   16.667  109.487   9.4780 12.27748 19.17330 
1 1 1  -11    3   15 o   57.399   15.261   32.199   14.631   0.0000   0.0000   32.199   14.631  ?   ?    57.399   15.261      ?      ? 
1 1 1  -11    3   16 o   51.167   15.765   26.066   14.553   26.066   14.553   0.0000   0.0000   51.167   15.765  ?   ?       ?      ? 
1 1 1  -11    3   17 o   83.640   11.939   64.507   16.395   64.507   16.395   0.0000   0.0000   83.640   11.939  ?   ?       ?      ? 
1 1 1  -11    3   18 o   27.597   12.777  -6.9991   13.708   0.0000   0.0000  -6.9991   13.708  ?   ?    27.597   12.777      ?      ? 
1 1 1  -11    4    1 o   60.873   14.814   32.145   17.925   33.809   25.757   30.582   24.962   62.024   21.124   59.721   20.776 2.302605 29.62887 
1 1 1  -11    4    2 o   45.644   11.855 -18.6547   17.195   40.930   24.017 -81.3192   24.630   66.729   20.194   24.559   12.425 42.17038 23.70992 
1 1 1  -11    4    3 o   74.529   18.958   51.330   23.253   0.0000   0.0000   51.330   23.253  ?   ?    74.529   18.958      ?      ? 
1 1 1  -11    4    4 o  153.628   7.4929  198.224   18.274  196.229   23.037  201.611   30.011  153.090   9.1652  154.166   11.856 -1.075562 14.98589 
1 1 1  -11    4    5 o   87.825   13.584   65.984   19.588   65.984   19.588   0.0000   0.0000   87.825   13.584  ?   ?       ?      ? 
1 1 1  -11    4    6 o  142.084   7.0193  167.857   16.143  158.301   20.899  181.993   25.419  137.357   9.2671  146.812   10.545 -9.454346 14.03857 
1 1 1  -11    4    7 o   23.520   11.530 -28.0677   15.126 -28.0677   15.126   0.0000   0.0000   23.520   11.530  ?   ?       ?      ? 
1 1 1  -11    4    8 o   48.370   12.053   19.187   11.902   15.044   15.891   24.482   17.962   44.310   16.428   52.430   17.641 -8.119865 24.10627 
1 1 1  -11    4    9 o   64.368   15.993   38.876   16.827   38.876   16.827   0.0000   0.0000   64.368   15.993  ?   ?       ?      ? 
1 1 1  -11    4   10 o   56.460   18.629   30.552   20.048   30.552   20.048   0.0000   0.0000   56.460   18.629  ?   ?       ?      ? 
1 1 1  -11    4   11 o   39.254   15.364   10.397   14.384   10.397   14.384   0.0000   0.0000   39.254   15.364  ?   ?       ?      ? 
1 1 1  -11    4   12 o   44.198   16.014   16.673   14.964   0.0000   0.0000   16.673   14.964  ?   ?    44.198   16.014      ?      ? 
1 1 1  -11    4   13 o   80.733   12.340   58.293   16.357   58.293   16.357   0.0000   0.0000   80.733   12.340  ?   ?       ?      ? 
1 1 1  -11    4   15 o   44.129   12.014   17.019   12.651  -1.3247   25.449   23.040   14.580   39.768   18.032   48.490   15.881 -8.721859 24.02840 
1 1 1  -11    4   16 o  109.873   10.975   86.662   14.363   74.721   15.345  171.118   40.811   91.992   10.160  127.755   19.456 -35.76317 21.94927 
1 1 1  -11    4   17 o  148.921   5.6052  182.804   12.392  211.025   23.795  172.300   14.516  155.103   9.3437  142.740   6.1940 12.36261 11.21034 
1 1 1  -11    4   18 o   37.036   11.018   6.2252   11.264   2.5031   14.693   11.531   17.543   33.448   14.494   40.625   16.598 -7.176224 22.03533 
1 1 1  -11    5    1 o   47.961   13.556   6.6321   17.224   27.306   25.553 -10.5812   23.316   57.985   20.939   37.937   17.224 20.04773 27.11282 
1 1 1  -11    5    2 o   71.473   13.910   46.135   17.480   29.583   24.024   64.755   25.480   58.939   20.389   84.007   18.927 -25.06758 27.82014 
1 1 1  -11    5    3 o   32.973   10.695 -25.1436   14.572   3.3716   20.489 -54.3266   20.728   41.303   17.486   24.642   12.320 16.66172 21.39014 
1 1 1  -11    5    4 o   57.435   13.180   27.967   14.530   18.837   19.810   38.598   21.378   49.901   18.372   64.969   18.902 -15.06800 26.35952 
1 1 1  -11    5    5 o  165.230   7.2259  186.576   13.993  170.504   14.943  301.102   39.889  143.309   6.3507  187.150   12.982 -43.84071 14.45178 
1 1 1  -11    5    6 o   36.906   11.331   0.0357   12.667  -1.0817   16.927   1.4576   19.094   35.271   15.416   38.540   16.611 -3.269550 22.66268 
1 1 1  -11    5    7 o   60.029   12.158   33.850   12.677   37.587   17.192   29.396   18.768   63.564   16.373   56.494   17.977 7.070152 24.31528 
1 1 1  -11    5    8 o  131.675   7.1488  137.554   14.734  116.048   17.844  183.620   26.116  117.011   9.2882  146.339   10.870 -29.32787 14.29757 
1 1 1  -11    5    9 o   86.524   16.150   71.283   22.100   71.283   22.100   0.0000   0.0000   86.524   16.150  ?   ?       ?      ? 
1 1 1  -11    5   10 o   74.046   10.179   43.392   12.245   17.818   15.154   91.496   20.784   45.763   16.169  102.328   12.371 -56.56459 20.35849 
1 1 1  -11    5   11 o  109.787   7.0050  104.157   12.619  109.067   17.954   99.365   17.739  112.443   9.7251  107.131   10.085 5.312691 14.01009 
1 1 1  -11    5   12 o   50.505   11.487   23.641   10.939   18.842   15.305   28.653   15.640   46.219   16.258   54.791   16.232 -8.571945 22.97373 
1 1 1  -11    5   13 o   35.271   10.490   5.2000   10.330   6.4863   14.223   3.7641   15.027   35.765   14.813   34.777   14.857 0.9874916 20.98008 
1 1 1  -11    5   14 o   85.633   11.330   64.800   15.930   64.800   15.930   0.0000   0.0000   85.633   11.330  ?   ?       ?      ? 
1 1 1  -11    5   15 o   90.333   20.151   88.865   29.127   0.0000   0.0000   88.865   29.127  ?   ?    90.333   20.151      ?      ? 
1 1 1  -11    5   16 o   59.637   13.504   39.018   13.897   37.231   30.159   39.500   15.659   56.635   22.225   62.638   15.347 -6.003937 27.00850 
1 1 1  -11    5   17 f   67.673   10.574   45.900   11.438   47.521   16.156   44.272   16.195   69.126   14.688   66.220   15.215 2.906616 21.14818 
1 1 1  -11    5   18 o   67.256   11.221   45.775   12.081   52.984   18.726   40.635   15.812   71.458   16.319   63.054   15.405 8.404858 22.44157 
1 1 1  -11    6    1 o   66.716   14.870   41.208   18.009   47.499   27.977   36.756   23.533   70.445   21.884   62.986   20.139 7.459236 29.74090 
1 1 1  -11    6    2 o  196.797   7.3511  328.447   23.662  333.305   32.246  322.780   34.828  198.665   9.8858  194.928   10.882 3.736786 14.70213 
1 1 1  -11    6    3 o   89.648   11.817   71.827   16.809   51.060   22.624   97.416   25.114   73.689   18.675  105.608   14.483 -31.91979 23.63349 
1 1 1  -11    6    4 o  147.815   7.5614  185.182   18.057  181.216   23.432  190.981   28.331  146.322   9.7537  149.308   11.557 -2.985687 15.12278 
1 1 1  -11    6    5 o   86.013   10.889   66.620   15.014   69.824   20.900   63.202   21.583   89.172   14.275   82.855   16.446 6.317078 21.77758 
1 1 1  -11    6    6 f   96.141   9.5170   80.949   14.977   84.224   20.708   77.357   21.687   98.458   12.810   93.824   14.078 4.634628 19.03398 
1 1 1  -11    6    7 o   63.814   19.102   39.110   21.576   39.110   21.576   0.0000   0.0000   63.814   19.102  ?   ?       ?      ? 
1 1 1  -11    6    8 o   98.109   12.027   85.033   19.374   0.0000   0.0000   85.033   19.374  ?   ?    98.109   12.027      ?      ? 
1 1 1  -11    6    9 o   61.773   11.110   31.739   12.211   13.232   15.658   60.470   19.509   42.503   16.188   81.043   15.220 -38.53925 22.21991 
1 1 1  -11    6   10 o   51.982   11.323   24.268   11.702   39.482   16.623   9.3248   16.475   64.149   15.870   39.816   16.154 24.33209 22.64533 
1 1 1  -11    6   11 o  116.433   6.8038  115.463   12.830  110.350   16.677  122.878   20.084  113.662   8.9366  119.204   10.262 -5.541771 13.60753 
1 1 1  -11    6   12 o   29.750   13.549  -5.6803   14.571   0.0000   0.0000  -5.6803   14.571  ?   ?    29.750   13.549      ?      ? 
1 1 1  -11    6   13 o   36.005   10.679   5.2287   10.688   2.4937   14.928   8.1053   15.310   34.171   14.708   37.839   15.488 -3.667919 21.35895 
1 1 1  -11    6   14 o   60.806   15.140   38.637   19.492   22.299   26.114   59.194   29.292   50.179   20.345   71.433   22.426 -21.25366 30.27943 
1 1 1  -11    6   15 o  105.479   9.9460   97.852   17.225   97.852   17.225   0.0000   0.0000  105.479   9.9460  ?   ?       ?      ? 
1 1 1  -11    6   16 o   60.593   15.574   37.661   15.579   37.661   15.579   0.0000   0.0000   60.593   15.574  ?   ?       ?      ? 
1 1 1  -11    6   17 o  138.042   9.9469  169.931   22.544   0.0000   0.0000  169.931   22.544  ?   ?   138.042   9.9469      ?      ? 
1 1 1  -11    7    1 o   84.290   18.197  -2.3319   19.466 -122.3708   32.180   66.937   24.445  ?   ?    84.290   18.197      ?      ? 
1 1 1  -11    7    2 o   93.030   17.177   80.087   25.270   80.087   25.270   0.0000   0.0000   93.030   17.177  ?   ?       ?      ? 
1 1 1  -11    7    3 o   64.908   13.674   40.238   15.673   38.646   22.600   41.714   21.755   63.705   19.650   66.112   19.020 -2.407387 27.34719 
1 1 1  -11    7    4 f   58.366   14.196   21.565   16.470   56.834   29.972   6.3092   19.712   75.358   22.503   41.373   17.312 33.98523 28.39227 
1 1 1  -11    7    5 o   44.151   12.763   2.5000   15.463   25.988   24.397 -13.2720   19.992   55.152   20.374   33.149   15.376 22.00284 25.52516 
1 1 1  -11    7    6 o   76.272   12.370   55.573   16.027   33.753   22.362   78.621   22.982   59.166   19.682   93.378   14.990 -34.21191 24.74015 
1 1 1  -11    7    7 o   35.228   16.056  -6.9244   20.513   0.0000   0.0000  -6.9244   20.513  ?   ?    35.228   16.056      ?      ? 
1 1 1  -11    7    8 f   94.707   9.0304   77.631   13.737   74.105   17.537   83.227   22.097   92.503   11.547   96.911   13.887 -4.407761 18.06073 
1 1 1  -11    7    9 o   39.765   10.759   0.5501   11.547 -18.6210   15.079   27.737   17.956   25.728   12.347   53.801   17.624 -28.07323 21.51867 
1 1 1  -11    7   10 o   42.398   16.879   12.303   17.630   0.0000   0.0000   12.303   17.630  ?   ?    42.398   16.879      ?      ? 
1 1 1  -11    7   11 o   32.302   9.7218  -6.1340   10.790   12.802   14.278 -31.3525   16.477   40.698   15.468   23.905   11.781 16.79292 19.44368 
1 1 1  -11    7   12 o   43.075   12.439   4.6915   13.509   31.446   24.705  -6.7195   16.134   55.397   20.495   30.753   14.101 24.64311 24.87724 
1 1 1  -11    7   13 o   36.498   11.374   1.6483   12.861   8.6143   14.538 -23.4294   27.583   37.538   15.194   35.458   16.930 2.080635 22.74815 
1 1 1  -11    7   14 o   26.741   8.8700 -18.0246   10.648 -38.4359   15.417   0.5939   14.725   21.037   10.533   32.445   14.274 -11.40810 17.74006 
1 1 1  -11    7   15 o   57.223   16.577   33.958   16.474   0.0000   0.0000   33.958   16.474  ?   ?    57.223   16.577      ?      ? 
1 1 1  -11    7   16 o   27.659   9.1816 -15.3026   11.101  -0.5091   15.564 -30.6228   15.838   32.399   14.442   22.920   11.342 9.479122 18.36328 
1 1 1  -11    7   17 o   50.428   11.811   25.803   11.363   25.601   15.346   26.048   16.908   50.321   16.281   50.535   17.116 -0.2139740 23.62249 
1 1 1  -11    8    1 o   31.601   11.113 -39.1478   17.367 -82.3910   40.715 -29.5299   19.201   35.681   17.747   27.521   13.381 8.159279 22.22661 
1 1 1  -11    8    2 o   52.496   14.188   21.465   18.472  -9.2829   34.117   34.216   21.971   45.135   20.624   59.856   19.490 -14.72122 28.37615 
1 1 1  -11    8    3 o   46.109   13.563   11.432   16.661   1.6369   29.428   16.053   20.213   45.456   20.081   46.763   18.238 -1.306786 27.12689 
1 1 1  -11    8    4 o   80.332   13.791   65.490   17.496   62.383   29.671   67.146   21.663   76.581   22.265   84.083   16.280 -7.501587 27.58227 
1 1 1  -11    8    5 o   49.973   12.962   21.537   14.722   31.776   19.697   8.5771   22.161   56.860   18.451   43.086   18.210 13.77421 25.92349 
1 1 1  -11    8    6 o   82.243   18.686   65.788   24.658   0.0000   0.0000   65.788   24.658  ?   ?    82.243   18.686      ?      ? 
1 1 1  -11    8    7 f   45.855   12.460   13.431   13.196   5.5473   16.861   25.895   21.201   38.232   16.006   53.477   19.100 -15.24549 24.91959 
1 1 1  -11    8    8 o   44.063   18.000   12.266   20.630   0.0000   0.0000   12.266   20.630  ?   ?    44.063   18.000      ?      ? 
1 1 1  -11    8    9 o   41.092   11.619   10.379   12.330   17.269   15.656  -0.8709   20.007   44.950   16.366   37.234   16.498 7.716011 23.23796 
1 1 1  -11    8   10 f  151.851   8.7924  203.463   21.203  211.646   34.849  198.653   26.717  152.806   13.890  150.895   10.784 1.910934 17.58480 
1 1 1  -11    8   11 o   61.885   11.842   29.141   12.831   11.525   15.290   71.068   23.589   39.839   15.764   83.932   17.676 -44.09279 23.68410 
1 1 1  -11    8   12 o  124.200   9.7413  148.809   17.168  160.683   20.449  120.452   31.602  136.610   9.1171  111.790   17.218 24.82004 19.48254 
1 1 1  -11    8   13 o   70.431   10.531   48.097   12.150   66.814   17.747   31.586   16.669   85.348   12.665   55.513   16.829 29.83501 21.06186 
1 1 1  -11    8   14 o   81.990   8.9782   61.753   12.063   65.591   17.048   57.904   17.073   84.852   12.237   79.128   13.141 5.723495 17.95634 
1 1 1  -11    8   15 o   47.965   11.690   15.764   12.611   44.749   20.356  -2.2860   16.064   63.960   18.398   31.971   14.427 31.98904 23.37982 
1 1 1  -11    8   16 o   84.296   12.104   65.533   16.753   65.533   16.753   0.0000   0.0000   84.296   12.104  ?   ?       ?      ? 
1 1 1  -11    9    1 o   70.031   16.963   27.901   20.189  104.196   47.599   11.166   22.293   94.885   28.365   45.176   18.613 49.70906 33.92625 
1 1 1  -11    9    2 o   59.760   12.404   30.429   17.367 -16.8971   27.047   63.630   22.654   37.834   17.661   81.686   17.423 -43.85225 24.80863 
1 1 1  -11    9    3 o   72.633   13.179   52.602   16.540   33.140   24.240   69.561   22.627   59.096   20.478   86.170   16.595 -27.07368 26.35847 
1 1 1  -11    9    4 o   44.472   12.977   9.2212   15.433   2.9945   20.847   16.771   22.955   40.243   17.351   48.700   19.300 -8.456455 25.95325 
1 1 1  -11    9    5 o   45.352   12.575   12.114   14.800   25.746   19.887  -4.8072   22.157   52.963   18.538   37.742   16.995 15.22029 25.14938 
1 1 1  -11    9    6 o   93.551   11.948   67.380   16.432   45.336   18.997  132.862   32.742   68.193   17.021  118.908   16.771 -50.71484 23.89503 
1 1 1  -11    9    7 f  146.647   5.9689  181.619   14.223  194.887   22.025  172.130   18.627  150.903   8.8898  142.391   7.9675 8.511703 11.93773 
1 1 1  -11    9    8 o  121.535   8.2393  116.554   15.483   93.018   18.475  172.086   28.378  103.470   10.875  139.600   12.381 -36.13038 16.47868 
1 1 1  -11    9    9 o   65.029   15.960   41.042   16.914   41.042   16.914   0.0000   0.0000   65.029   15.960  ?   ?       ?      ? 
1 1 1  -11    9   10 o  197.075   5.3786  327.703   16.057  322.693   19.258  339.129   29.082  195.990   5.9848  198.159   8.9387 -2.169189 10.75718 
1 1 1  -11    9   11 o  107.654   10.114  100.840   17.877  100.840   17.877   0.0000   0.0000  107.654   10.114  ?   ?       ?      ? 
1 1 1  -11    9   12 o   73.703   18.437   57.182   22.255   0.0000   0.0000   57.182   22.255  ?   ?    73.703   18.437      ?      ? 
1 1 1  -11    9   13 o   43.475   11.546   15.962   11.706   24.012   16.033   6.7713   17.132   49.213   16.667   37.737   15.983 11.47626 23.09220 
1 1 1  -11    9   14 o   45.141   16.630   20.055   16.234   20.055   16.234   0.0000   0.0000   45.141   16.630  ?   ?       ?      ? 
1 1 1  -11    9   16 o   61.348   9.4189   29.022   12.711   81.763   19.591  -9.3221   16.705   93.170   12.807   29.525   13.815 63.64490 18.83776 
1 1 1  -11   10    1 o   49.271   13.820   18.973   17.084   5.9146   28.362   26.408   21.403   45.506   19.921   53.035   19.161 -7.529121 27.64045 
1 1 1  -11   10    2 o   91.310   16.215   76.452   20.589  120.518   46.075   65.457   23.015  100.910   27.195   81.711   17.669 19.19955 32.43079 
1 1 1  -11   10    3 o   39.506   17.021   4.2557   20.032   0.0000   0.0000   4.2557   20.032  ?   ?    39.506   17.021      ?      ? 
1 1 1  -11   10    4 o   47.050   12.638   7.2975   15.972 -20.0084   21.687   39.663   23.611   31.962   15.191   62.138   20.203 -30.17667 25.27655 
1 1 1  -11   10    5 o   45.576   18.366   14.530   21.141   0.0000   0.0000   14.530   21.141  ?   ?    45.576   18.366      ?      ? 
1 1 1  -11   10    7 o   46.303   11.481   12.182   13.490   36.967   18.569 -15.5166   19.631   61.180   17.564   31.426   14.790 29.75399 22.96161 
1 1 1  -11   10    8 o   53.349   12.728   28.417   13.216   30.129   17.331   26.038   20.428   54.922   17.251   51.776   18.718 3.145370 25.45521 
1 1 1  -11   10    9 o   42.617   10.776   7.5843   12.672   32.782   16.770 -25.9543   19.348   57.302   16.762   27.931   13.546 29.37092 21.55130 
1 1 1  -11   10   10 o   94.795   15.035   86.701   16.759   83.230   18.007  109.171   45.816   97.038   11.302   92.553   27.865 4.485321 30.06935 
1 1 1  -11   10   11 o   35.395   15.629   1.1922   17.806   0.0000   0.0000   1.1922   17.806  ?   ?    35.395   15.629      ?      ? 
1 1 1  -11   10   12 o   36.460   10.975   5.3315   11.629   9.3117   15.238  -0.2195   17.996   37.998   15.491   34.922   15.551 3.076038 21.94956 
1 1 1  -11   10   13 o   29.319   9.7003 -13.6033   12.419   0.2885   15.869 -35.5608   19.951   32.848   14.617   25.789   12.757 7.058720 19.40059 
1 1 1  -11   10   14 o   39.034   16.750   8.2048   19.253   0.0000   0.0000   8.2048   19.253  ?   ?    39.034   16.750      ?      ? 
1 1 1  -11   10   15 o   37.964   11.078   6.9445   11.764   16.950   16.505  -3.3862   16.772   43.582   16.615   32.347   14.655 11.23563 22.15509 
1 1 1  -11   11    1 o   50.112   14.434   17.181   17.770   23.627   30.922   14.003   21.713   54.398   22.109   45.827   18.562 8.570782 28.86763 
1 1 1  -11   11    2 o   43.866   13.171   7.4196   16.949  -6.3366   27.275   16.074   21.634   40.774   18.557   46.958   18.697 -6.184414 26.34260 
1 1 1  -11   11    3 o   58.374   14.427   32.658   16.811   40.067   26.424   27.620   21.790   62.589   21.395   54.160   19.361 8.428722 28.85498 
1 1 1  -11   11    4 o   34.086   11.241 -20.0429   16.179   0.5624   22.771 -41.0467   22.991   39.854   17.632   28.318   13.948 11.53654 22.48191 
1 1 1  -11   11    5 o   33.550   15.602 -11.5238   20.788 -11.5238   20.788   0.0000   0.0000   33.550   15.602  ?   ?       ?      ? 
1 1 1  -11   11    6 o   71.417   13.132   52.894   15.576   56.384   21.763   49.229   22.303   74.347   18.017   68.486   19.110 5.860519 26.26400 
1 1 1  -11   11    7 o   57.702   19.445   34.684   21.822   0.0000   0.0000   34.684   21.822  ?   ?    57.702   19.445      ?      ? 
1 1 1  -11   11    8 o   81.819   11.359   64.549   14.890   92.231   21.704   39.933   20.467  101.082   13.078   62.555   18.577 38.52711 22.71821 
1 1 1  -11   11    9 o   43.589   13.302   10.833   15.831   18.827   16.560 -74.0345   53.959   45.619   16.797   41.559   20.631 4.059299 26.60410 
1 1 1  -11   11   10 o  102.722   8.4572   96.023   14.173   97.944   19.172   93.709   21.046  104.483   11.176  100.960   12.697 3.523682 16.91437 
1 1 1  -11   11   11 o   46.218   10.627   2.2916   12.690 -29.1215   16.431   48.716   19.975   24.023   11.824   68.413   17.662 -44.38989 21.25478 
1 1 1  -11   11   12 o   37.880   11.328   7.2580   12.152   1.7020   16.170   14.469   18.421   33.757   14.900   42.002   17.067 -8.245247 22.65600 
1 1 1  -11   11   13 f   42.052   16.970   14.658   18.076   0.0000   0.0000   14.658   18.076  ?   ?    42.052   16.970      ?      ? 
1 1 1  -11   11   14 o  117.268   11.345  123.698   21.844  123.698   21.844   0.0000   0.0000  117.268   11.345  ?   ?       ?      ? 
1 1 1  -11   12    1 o   63.449   15.312   47.037   21.940   10.100   39.590   63.408   26.357   50.405   22.705   76.494   20.549 -26.08970 30.62336 
1 1 1  -11   12    2 o   40.662   18.782  -7.3257   29.378  -7.3257   29.378   0.0000   0.0000   40.662   18.782  ?   ?       ?      ? 
1 1 1  -11   12    3 o   27.975   13.771 -37.9488   22.304   0.0000   0.0000 -37.9488   22.304  ?   ?    27.975   13.771      ?      ? 
1 1 1  -11   12    5 o   53.996   13.487   25.599   16.416   45.652   23.391   6.1372   23.044   65.945   19.923   42.047   18.185 23.89830 26.97430 
1 1 1  -11   12    6 o  110.637   13.907  111.955   25.263   0.0000   0.0000  111.955   25.263  ?   ?   110.637   13.907      ?      ? 
1 1 1  -11   12    7 o   67.138   18.730   17.018   18.706   4.9984   19.533  149.969   64.964   38.806   16.763   95.470   33.500 -56.66412 37.46009 
1 1 1  -11   12    8 o   38.838   13.674 -17.1970   16.708 -17.6413   17.493 -12.5796   56.395   28.061   13.422   49.615   23.828 -21.55411 27.34768 
1 1 1  -11   12    9 o   57.998   11.553   24.223   14.241  -4.3854   18.165   69.840   22.938   33.303   15.152   82.694   17.443 -49.39085 23.10538 
1 1 1  -11   12   10 f   37.400   11.393   1.9498   13.108  -9.2893   17.581   16.017   19.669   30.753   14.317   44.047   17.727 -13.29450 22.78649 
1 1 1  -11   12   11 o   23.102   11.569 -44.0912   18.622   0.0000   0.0000 -44.0912   18.622  ?   ?    23.102   11.569      ?      ? 
1 1 1  -11   12   12 o   34.658   15.291   2.6590   17.009   2.6590   17.009   0.0000   0.0000   34.658   15.291  ?   ?       ?      ? 
1 1 1  -11   12   13 o   68.716   17.480   49.298   19.768   0.0000   0.0000   49.298   19.768  ?   ?    68.716   17.480      ?      ? 
1 1 1  -11   13    1 o   53.773   14.232   22.365   20.763 -20.2682   32.216   52.654   27.155   39.008   18.532   68.539   21.604 -29.53066 28.46348 
1 1 1  -11   13    2 o   59.434   15.589   38.448   20.239   35.194   31.502   40.735   26.412   57.832   22.708   61.037   21.363 -3.205299 31.17761 
1 1 1  -11   13    3 o   48.569   14.221   18.350   18.461   21.641   27.447   15.632   24.946   50.418   20.699   46.720   19.506 3.697552 28.44139 
1 1 1  -11   13    4 o   58.106   14.071   34.674   17.583   15.253   24.897   53.996   24.834   46.246   19.410   69.966   20.378 -23.71970 28.14251 
1 1 1  -11   13    5 o   32.869   15.662 -18.8643   23.355 -18.8643   23.355   0.0000   0.0000   32.869   15.662  ?   ?       ?      ? 
1 1 1  -11   13    6 o   58.740   26.580   36.470   54.971   0.0000   0.0000   36.470   54.971  ?   ?    58.740   26.580      ?      ? 
1 1 1  -11   13    7 o   41.644   17.516   10.484   20.345   10.484   20.345   0.0000   0.0000   41.644   17.516  ?   ?       ?      ? 
1 1 1  -11   13    8 o   32.502   11.191 -25.1955   17.137 -35.0877   32.676 -21.4425   20.127   35.599   17.342   29.406   14.151 6.192867 22.38273 
1 1 1  -11   13   10 o  103.000   15.664  104.050   26.489   0.0000   0.0000  104.050   26.489  ?   ?   103.000   15.664      ?      ? 
1 1 1  -11   13   11 o   51.109   13.135   25.060   18.509 -27.3420   33.020   49.068   22.351   36.559   17.723   65.658   19.392 -29.09973 26.27064 
1 1 1  -11   13   12 o   41.886   12.555   6.3836   17.829 -45.7566   33.397   27.168   21.086   33.532   16.571   50.239   18.865 -16.70668 25.10979 
1 1 1  -11   14    1 o   27.832   9.5419   0.9958   3.2125   1.1328   3.2364  -8.2010   26.516   17.523   7.1407   38.141   17.697 -20.61760 19.08372 
1 1 1  -11   14    2 o   42.900   13.732   2.1800   20.449   0.9066   32.526   3.0122   26.295   44.116   20.150   41.684   18.662 2.432549 27.46466 
1 1 1  -11   14    3 o   39.502   10.963   8.2640   4.5082   7.8450   4.5793   21.437   25.678   29.773   8.7732   49.230   20.093 -19.45702 21.92513 
1 1 1  -11   14    4 o   64.043   18.090   49.098   25.360   46.781   27.878   60.218   61.060   63.324   21.961   64.763   28.752 -1.439411 36.17908 
1 1 1  -11   14    5 f   41.893   14.645 -39.8647   22.844 -54.5899   25.153   29.489   54.587   27.178   13.585   56.607   25.948 -29.42975 29.28964 
1 1 1  -11   14    6 o   98.420   16.272   97.386   26.294   97.386   26.294   0.0000   0.0000   98.420   16.272  ?   ?       ?      ? 
1 1 1  -11   14    7 o   45.981   15.784 -21.6601   29.805 -41.6761   34.418   38.347   59.594   34.936   17.180   57.026   26.485 -22.08923 31.56879 
1 1 1  -11   14    8 o   41.753   12.552   1.7747   18.585 -67.3864   35.864   27.164   21.730   32.463   16.227   51.044   19.154 -18.58024 25.10356 
1 1 1  -11   14    9 o   27.402   13.558 -38.2902   22.601 -38.2902   22.601   0.0000   0.0000   27.402   13.558  ?   ?       ?      ? 
1 1 1  -11   14   10 o   66.539   12.507   35.556   15.947   6.8089   19.583   92.150   27.476   39.185   16.856   93.892   18.481 -54.70693 25.01357 
1 1 1  -11   15    1 o   25.119   8.8592   0.4230   3.0903   0.8026   3.1082 -32.2138   28.821   16.753   6.9306   33.486   16.307 -16.73265 17.71841 
1 1 1  -11   15    2 o   50.724   22.245   21.397   35.510   21.397   35.510   0.0000   0.0000   50.724   22.245  ?   ?       ?      ? 
1 1 1  -11   15    3 o   14.227   6.2663  -0.6675   2.8451  -0.6675   2.8451   0.0000   0.0000   14.227   6.2663  ?   ?       ?      ? 
1 1 1  -11   15    4 o  101.374   13.230  106.660   21.451  126.485   32.334   91.075   28.669  111.207   17.709   91.541   19.661 19.66541 26.46046 
1 1 1  -11   15    5 o   38.462   12.434  -3.2003   17.987 -16.3528   26.927   7.3969   24.170   35.517   16.894   41.407   18.250 -5.889980 24.86886 
1 1 1  -11   15    6 o   55.246   23.846   38.813   39.465   38.813   39.465   0.0000   0.0000   55.246   23.846  ?   ?       ?      ? 
1 1 1  -11   15    7 o   58.648   24.544   42.257   39.630   42.257   39.630   0.0000   0.0000   58.648   24.544  ?   ?       ?      ? 
1 1 1  -11   15    8 o   37.079   12.230 -11.4181   18.007   3.7705   27.943 -22.2047   23.548   42.245   19.048   31.912   15.344 10.33307 24.45999 
1 1 1  -11   15    9 o   42.026   20.978 -52.4183   59.049   0.0000   0.0000 -52.4183   59.049  ?   ?    42.026   20.978      ?      ? 
1 1 1  -11   16    1 o   13.104   5.9295  -1.4108   2.7354  -1.4108   2.7354   0.0000   0.0000   13.104   5.9295  ?   ?       ?      ? 
1 1 1  -11   16    2 o   68.502   17.558   57.717   24.897   77.245   40.457   45.814   31.587   75.130   26.432   61.875   23.118 13.25465 35.11566 
1 1 1  -11   16    3 o   39.375   8.5971   16.736   6.0576   19.762   6.1844 -54.8499   30.076   47.977   7.8509   30.772   15.297 17.20531 17.19421 
1 1 1  -11   16    4 o   99.448   14.583  108.635   22.920  120.791   34.606   99.135   30.592  104.043   20.982   94.852   20.259 9.190399 29.16638 
1 1 1  -11   16    5 o   42.650   13.467   3.9189   20.418 -19.4524   29.915   24.303   27.938   36.173   17.367   49.127   20.587 -12.95405 26.93443 
1 1 1  -11   16    6 o   34.911   10.802   5.0533   3.9776   4.7891   4.0178   18.043   28.170   24.135   8.3389   45.687   19.930 -21.55144 21.60441 
1 1 1  -10    0    1 f  156.342   7.9489  205.410   28.513  205.410   28.513  205.410   28.513  156.342   11.241  156.342   11.241 -0.000000 0.000000 
1 1 1  -10    0    2 o  231.179   6.4040  443.143   34.256  443.143   34.256  443.143   34.256  231.179   9.0566  231.179   9.0566 0.000000 0.000000 
1 1 1  -10    0    3 o  289.997   8.7281  701.509   58.530  701.509   58.530  701.509   58.530  289.997   12.343  289.997   12.343 0.000000 0.000000 
1 1 1  -10    0    4 o   61.534   15.623   42.136   20.418   42.136   20.418   42.136   20.418   61.534   22.094   61.534   22.094 0.000000 0.000000 
1 1 1  -10    0    5 o   27.986   12.584   2.5504   17.896   2.5504   17.896   2.5504   17.896   27.986   17.796   27.986   17.796 -0.000000 0.000000 
1 1 1  -10    0    6 o  139.868   6.9847  164.441   22.424  164.441   22.424  164.441   22.424  139.868   9.8779  139.868   9.8779 0.000000 0.000000 
1 1 1  -10    0    7 o   92.479   11.844   78.213   22.957   78.213   22.957   78.213   22.957   92.479   16.749   92.479   16.749 -0.000000 0.000000 
1 1 1  -10    0    8 o   40.014   14.164   20.087   16.090   20.087   16.090   20.087   16.090   40.014   20.031   40.014   20.031 0.000000 0.000000 
1 1 1  -10    0    9 o  157.674   5.2976  206.715   19.295  206.715   19.295  206.715   19.295  157.674   7.4919  157.674   7.4919 0.000000 0.000000 
1 1 1  -10    0   10 o   88.549   8.0306   68.363   15.767   68.363   15.767   68.363   15.767   88.549   11.357   88.549   11.357 0.000000 0.000000 
1 1 1  -10    0   12 o  136.039   5.6868  155.179   17.819  155.179   17.819  155.179   17.819  136.039   8.0423  136.039   8.0423 -0.000000 0.000000 
1 1 1  -10    0   13 o   26.329   12.137   0.3444   18.047   0.3444   18.047   0.3444   18.047   26.329   17.164   26.329   17.164 0.000000 0.000000 
1 1 1  -10    0   14 o   52.161   11.792   29.278   12.589   29.278   12.589   29.278   12.589   52.161   16.676   52.161   16.676 -0.000000 0.000000 
1 1 1  -10    0   15 o  177.147   4.9480  262.076   20.280  262.076   20.280  262.076   20.280  177.147   6.9976  177.147   6.9976 0.000000 0.000000 
1 1 1  -10    0   17 o   90.372   6.9041   71.213   14.059   71.213   14.059   71.213   14.059   90.372   9.7639   90.372   9.7639 0.000000 0.000000 
1 1 1  -10    0   19 o   36.373   12.370   17.803   12.086   17.803   12.086   17.803   12.086   36.373   17.494   36.373   17.494 0.000000 0.000000 
1 1 1  -10    0   20 f   43.344   12.675   23.452   12.669   23.452   12.669   23.452   12.669   43.344   17.925   43.344   17.925 0.000000 0.000000 
1 1 1  -10    1    1 o  106.375   15.797  112.385   25.317   71.261   45.037  131.383   30.612   88.154   27.826  124.597   14.964 -36.44257 31.59461 
1 1 1  -10    1    2 o  131.605   8.8444  134.436   18.338  107.614   22.424  188.601   31.866  113.363   12.047  149.847   12.952 -36.48351 17.68882 
1 1 1  -10    1    3 o   53.980   13.551   21.991   15.205   28.403   22.022   16.149   21.020   58.383   19.534   49.577   18.787 8.805325 27.10183 
1 1 1  -10    1    4 o  126.716   10.714  134.289   22.291   0.0000   0.0000  134.289   22.291  ?   ?   126.716   10.714      ?      ? 
1 1 1  -10    1    5 o   38.608   16.168   3.3693   17.211   3.3693   17.211   0.0000   0.0000   38.608   16.168  ?   ?       ?      ? 
1 1 1  -10    1    6 o  192.690   5.3109  293.813   14.855  278.761   17.154  338.944   29.704  183.713   5.6871  201.668   8.9711 -17.95428 10.62190 
1 1 1  -10    1    7 o  114.834   6.9554  109.229   13.058  122.536   19.522   98.454   17.566  121.114   9.8171  108.555   9.8558 12.55897 13.91083 
1 1 1  -10    1    8 f   89.312   8.9975   65.113   12.385   96.881   19.821   44.767   15.862  107.290   11.252   71.335   14.043 35.95486 17.99494 
1 1 1  -10    1    9 o  121.713   7.4204  125.304   14.349  121.180   23.213  127.854   18.254  119.704   11.811  123.722   8.9863 -4.017479 14.84088 
1 1 1  -10    1   10 o   90.021   7.8153   66.592   11.370   53.227   14.846   85.557   17.685   79.310   11.401  100.732   10.693 -21.42231 15.63064 
1 1 1  -10    1   11 o   38.920   15.095   9.0889   13.787   9.0889   13.787   0.0000   0.0000   38.920   15.095  ?   ?       ?      ? 
1 1 1  -10    1   12 o  112.929   8.4956  103.272   13.663   96.939   15.614  123.976   28.230  107.213   8.8702  118.644   14.492 -11.43124 16.99122 
1 1 1  -10    1   13 o   77.636   8.2928   52.246   10.059   70.768   15.352   38.310   13.316   90.511   10.330   64.761   12.976 25.75014 16.58554 
1 1 1  -10    1   14 f  122.517   7.3628  131.279   13.830  122.571   23.803  135.718   16.993  118.317   12.253  126.717   8.1677 -8.400009 14.72567 
1 1 1  -10    1   15 f   69.187   8.3101   42.567   9.2145   46.642   13.219   38.716   12.851   73.126   11.010   65.247   12.450 7.878746 16.62027 
1 1 1  -10    1   16 o   37.732   9.7892   10.522   8.7118  -0.1903   13.332   18.505   11.509   31.010   13.614   44.454   14.070 -13.44414 19.57847 
1 1 1  -10    1   17 o   70.342   8.0775   44.213   9.0592   51.446   13.218   37.805   12.441   76.576   10.513   64.107   12.267 12.46928 16.15508 
1 1 1  -10    1   18 o   39.243   10.008   13.115   8.3115   9.8558   11.358   16.872   12.195   35.907   13.761   42.578   14.535 -6.670956 20.01557 
1 1 1  -10    1   19 o   41.983   10.018   15.493   8.6451   24.906   12.768   7.5226   11.748   49.977   14.627   33.990   13.693 15.98745 20.03629 
1 1 1  -10    1   20 o   36.705   10.576   7.6654   10.846   16.020   11.771 -39.3275   27.916   41.606   14.279   31.804   15.606 9.802263 21.15230 
1 1 1  -10    2    1 o  207.553   6.6302  332.018   18.214  404.649   42.099  315.292   20.203  219.726   11.669  195.380   6.2978 24.34583 13.26032 
1 1 1  -10    2    2 o  253.042   7.0223  518.889   25.468  503.983   29.353  564.286   51.226  246.779   7.2444  259.306   12.032 -12.52707 14.04454 
1 1 1  -10    2    3 f  255.319   10.229  478.435   20.979  468.298   21.601  647.034   88.096  238.257   5.5219  272.382   19.699 -34.12437 20.45807 
1 1 1  -10    2    4 o   51.080   10.966   7.9969   15.309   48.383   19.866 -51.0499   24.020   73.625   16.804   28.536   14.093 45.08891 21.93166 
1 1 1  -10    2    5 o  141.376   8.6799  155.885   17.727  143.076   20.314  196.787   36.301  130.922   9.4501  151.829   14.562 -20.90651 17.35984 
1 1 1  -10    2    6 o   92.819   9.7369   68.150   14.060   58.482   16.920   89.720   25.273   83.225   12.382  102.413   15.030 -19.18866 19.47381 
1 1 1  -10    2    7 o  238.175   6.6801  469.478   26.123  469.478   26.123   0.0000   0.0000  238.175   6.6801  ?   ?       ?      ? 
1 1 1  -10    2    8 f   50.260   16.404   21.481   15.561   21.481   15.561   0.0000   0.0000   50.260   16.404  ?   ?       ?      ? 
1 1 1  -10    2    9 o  113.512   6.9222  103.947   12.663  131.406   20.357   86.618   16.172  125.273   9.8975  101.751   9.6803 23.52186 13.84445 
1 1 1  -10    2   10 o   70.674   9.6776   42.903   10.957   34.181   14.652   53.969   16.503   61.783   14.664   79.565   12.633 -17.78102 19.35511 
1 1 1  -10    2   11 o   28.107   9.5599 -23.0816   12.500 -18.5801   15.546 -31.3140   21.023   26.842   12.787   29.372   14.215 -2.530275 19.11984 
1 1 1  -10    2   12 o  145.808   5.1592  175.349   12.027  167.466   15.208  188.506   19.649  141.762   6.5341  149.855   7.9860 -8.093033 10.31845 
1 1 1  -10    2   13 o   94.280   6.8222   75.923   10.517   83.668   15.758   69.701   14.123   98.540   9.7400   90.021   9.5552 8.519859 13.64435 
1 1 1  -10    2   15 f   74.649   10.897   48.447   13.356   0.0000   0.0000   48.447   13.356  ?   ?    74.649   10.897      ?      ? 
1 1 1  -10    2   16 o   54.797   9.7492   28.648   8.8509   23.278   12.387   34.248   12.651   49.239   14.407   60.355   13.139 -11.11621 19.49839 
1 1 1  -10    2   17 f   36.016   9.6481   9.3453   8.0214   13.928   11.407   4.8622   11.282   39.885   14.035   32.148   13.243 7.736954 19.29620 
1 1 1  -10    2   18 o   83.318   7.8595   61.568   10.507   59.690   13.440   64.519   16.849   82.383   9.9364   84.252   12.180 -1.869637 15.71906 
1 1 1  -10    2   19 o   66.147   8.9540   39.318   9.4019   27.959   12.167   56.154   14.813   53.540   13.765   78.755   11.456 -25.21507 17.90803 
1 1 1  -10    2   20 o   66.238   9.2612   41.681   9.7071   42.007   13.454   41.327   14.019   66.751   12.741   65.726   13.445 1.025764 18.52242 
1 1 1  -10    3    1 o  164.701   9.7670  207.484   23.065  186.464   26.249  278.708   48.318  149.242   10.712  180.161   16.335 -30.91827 19.53395 
1 1 1  -10    3    2 o  141.367   12.688  168.611   29.450   0.0000   0.0000  168.611   29.450  ?   ?   141.367   12.688      ?      ? 
1 1 1  -10    3    3 o  188.773   8.8654  249.070   15.179  239.921   15.744  369.700   57.167  170.475   5.6249  207.070   16.815 -36.59480 17.73073 
1 1 1  -10    3    4 o   72.285   16.949   46.860   19.767   46.860   19.767   0.0000   0.0000   72.285   16.949  ?   ?       ?      ? 
1 1 1  -10    3    5 o   31.961   14.488  -8.2540   16.415  -8.2540   16.415   0.0000   0.0000   31.961   14.488  ?   ?       ?      ? 
1 1 1  -10    3    6 o  122.588   7.2786  114.592   13.779   95.193   16.424  160.692   25.318  106.831   9.3634  138.346   11.146 -31.51535 14.55722 
1 1 1  -10    3    7 o  121.921   7.8016  126.921   15.325  140.516   20.584  110.011   22.956  129.689   9.6667  114.153   12.248 15.53644 15.60321 
1 1 1  -10    3    8 o  131.741   8.1482  138.329   15.823  128.514   18.385  166.356   31.068  123.987   9.0315  139.496   13.565 -15.50909 16.29649 
1 1 1  -10    3    9 o  100.167   10.168   84.159   16.722   84.159   16.722   0.0000   0.0000  100.167   10.168  ?   ?       ?      ? 
1 1 1  -10    3   10 o  177.149   7.5966  238.096   13.404  231.721   14.077  300.011   43.872  167.501   5.1187  186.797   14.305 -19.29619 15.19311 
1 1 1  -10    3   11 o  106.835   6.7554   96.248   11.837   98.871   17.224   93.901   16.295  108.167   9.6982  105.502   9.4068 2.664642 13.51084 
1 1 1  -10    3   12 o   78.777   8.5891   51.995   10.502   75.117   16.652   36.722   13.533   93.710   10.823   63.844   13.340 29.86575 17.17819 
1 1 1  -10    3   13 o   32.691   9.9871   0.4052   9.7198   4.8857   15.026  -2.8187   12.746   36.039   15.100   29.343   13.075 6.696625 19.97421 
1 1 1  -10    3   14 o   35.703   9.5683   4.8511   9.3841 -15.7920   14.889   18.457   12.087   26.404   12.560   45.002   14.438 -18.59840 19.13665 
1 1 1  -10    3   15 o   55.613   9.8301   28.849   8.9920   25.175   12.718   32.522   12.715   51.873   14.415   59.353   13.369 -7.479740 19.66013 
1 1 1  -10    3   16 o   32.617   10.241   0.3284   10.216 -18.6134   22.543   5.2236   11.460   32.658   15.512   32.575   13.374 0.8325958E-01 20.48127 
1 1 1  -10    3   17 o  146.340   5.3222  175.205   11.871  163.450   14.149  203.147   21.815  139.281   6.1873  153.400   8.6614 -14.11815 10.64431 
1 1 1  -10    3   18 o   64.941   8.8662   39.590   9.1033   40.913   12.674   38.181   13.084   66.373   12.075   63.509   12.986 2.864574 17.73235 
1 1 1  -10    3   20 o   36.842   10.006   11.148   8.5443   12.888   11.808   9.2359   12.379   38.186   14.161   35.498   14.140 2.687744 20.01184 
1 1 1  -10    4    1 o   93.964   12.494   76.501   18.762   63.023   24.869   94.307   28.583   83.459   18.621  104.469   16.664 -21.00945 24.98898 
1 1 1  -10    4    2 f  103.276   10.810   86.425   17.057   57.183   21.503  136.042   28.011   79.981   16.904  126.572   13.479 -46.59106 21.62005 
1 1 1  -10    4    3 o   47.196   12.811   14.048   13.979   17.333   20.076   10.957   19.476   49.431   18.438   44.961   17.791 4.470467 25.62183 
1 1 1  -10    4    4 o   29.306   9.8353 -21.3988   12.863 -15.5337   17.600 -28.1247   18.847   30.506   14.243   28.105   13.567 2.400438 19.67051 
1 1 1  -10    4    5 o  162.859   5.6073  212.420   13.695  201.800   16.153  239.565   25.824  156.220   6.2976  169.498   9.2795 -13.27759 11.21469 
1 1 1  -10    4    6 o  109.125   8.3518   80.640   13.399   56.085   15.395  157.321   27.206   81.665   11.482  136.585   12.132 -54.92033 16.70355 
1 1 1  -10    4    7 o  142.624   6.5766  160.822   14.125  148.039   16.625  193.982   26.778  133.445   7.5881  151.804   10.744 -18.35912 13.15317 
1 1 1  -10    4    8 o  183.140   5.4728  278.541   16.409  276.291   22.331  281.182   24.190  182.416   7.4561  183.863   8.0132 -1.446777 10.94556 
1 1 1  -10    4    9 f   79.850   11.808   65.450   14.306   79.807   17.314   34.548   25.401   97.245   10.844   62.456   20.979 34.78875 23.61590 
1 1 1  -10    4   10 o   94.847   8.8089   72.386   12.699   66.125   15.050   87.869   23.666   88.636   10.341  101.058   14.263 -12.42207 17.61772 
1 1 1  -10    4   11 o   55.159   8.8245   21.802   10.911   57.496   15.603 -12.3544   15.263   81.826   11.614   28.493   13.290 53.33329 17.64907 
1 1 1  -10    4   12 o   73.148   12.145   46.505   14.586   46.505   14.586   0.0000   0.0000   73.148   12.145  ?   ?       ?      ? 
1 1 1  -10    4   13 o   93.961   7.8203   77.119   11.882   65.015   17.255   88.035   16.386   86.381   12.167  101.542   9.8288 -15.16061 15.64069 
1 1 1  -10    4   14 o  126.734   6.1417  114.584   10.663   98.850   11.833  182.572   24.597  108.450   6.6455  145.019   10.330 -36.56932 12.28331 
1 1 1  -10    4   15 f   47.083   10.843   19.747   9.4401   25.456   15.266   16.213   12.012   51.551   16.191   42.615   14.426 8.936142 21.68538 
1 1 1  -10    4   16 o   86.211   7.1242   64.076   10.030   70.308   15.181   59.249   13.361   89.789   10.297   82.633   9.8479 7.156380 14.24844 
1 1 1  -10    4   17 o   48.756   12.494   19.865   10.917   32.885   24.198   16.538   12.233   55.303   20.314   42.209   14.552 13.09356 24.98837 
1 1 1  -10    4   18 o   54.501   12.405   25.724   10.593   21.075   11.809   44.877   23.969   46.416   14.185   62.587   20.356 -16.17127 24.81042 
1 1 1  -10    4   19 o   34.489   9.3374   2.8802   8.7548 -12.0977   11.823   21.062   13.026   23.280   11.107   45.699   15.013 -22.41891 18.67488 
1 1 1  -10    4   20 o   41.559   8.6765   8.6826   9.9778   36.820   13.042 -31.0327   15.495   60.926   13.402   22.193   11.023 38.73285 17.35300 
1 1 1  -10    5    1 o  161.143   8.8538  211.729   22.105  197.507   26.739  242.430   39.286  153.530   10.607  168.756   14.179 -15.22661 17.70757 
1 1 1  -10    5    2 o   54.806   19.274   24.117   21.511   24.117   21.511   0.0000   0.0000   54.806   19.274  ?   ?       ?      ? 
1 1 1  -10    5    3 o  132.088   7.9367  146.335   17.188  143.074   23.582  150.030   25.104  130.579   10.999  133.596   11.445 -3.016907 15.87337 
1 1 1  -10    5    4 o  140.489   7.1017  158.957   15.688  145.388   19.233  185.931   27.119  132.139   8.8651  148.838   11.097 -16.69952 14.20343 
1 1 1  -10    5    5 o   45.019   12.023   13.301   12.311   17.674   16.719   8.1209   18.195   47.802   16.973   42.236   17.032 5.566341 24.04523 
1 1 1  -10    5    6 o  121.429   7.1496  122.401   14.103  114.930   18.429  132.958   21.908  117.144   9.5817  125.715   10.614 -8.570938 14.29914 
1 1 1  -10    5    7 o   69.371   13.351   16.511   13.906   2.2323   15.061   99.047   36.211   35.670   15.040  103.072   22.063 -67.40211 26.70197 
1 1 1  -10    5    8 o  145.396   9.5159  153.036   16.017  142.960   17.121  223.733   45.349  131.026   7.9583  159.766   17.288 -28.73917 19.03189 
1 1 1  -10    5    9 o   52.829   11.252   23.598   10.786   16.010   14.468   33.094   16.185   45.012   15.808   60.646   16.016 -15.63391 22.50398 
1 1 1  -10    5   10 o   55.347   10.654   27.460   10.455   39.181   14.908   16.115   14.666   65.937   14.191   44.756   15.896 21.18177 21.30887 
1 1 1  -10    5   11 o   83.920   9.2541   63.116   11.943   66.665   15.288   57.560   19.129   88.380   10.536   79.459   15.217 8.921021 18.50819 
1 1 1  -10    5   12 o   66.164   12.060   42.862   13.181   42.242   18.394   43.516   18.898   65.731   16.938   66.596   17.173 -0.8643188 24.12080 
1 1 1  -10    5   13 o   73.316   8.9078   47.530   10.265   63.654   15.325   34.409   13.824   85.715   10.889   60.916   14.100 24.79930 17.81566 
1 1 1  -10    5   14 o   84.720   7.3656   62.001   10.215   55.751   14.083   68.939   14.839   80.102   10.708   89.339   10.116 -9.236969 14.73114 
1 1 1  -10    5   15 o  107.850   8.4513   99.789   14.965   0.0000   0.0000   99.789   14.965  ?   ?   107.850   8.4513      ?      ? 
1 1 1  -10    5   16 o   49.369   9.3083   20.888   8.8451   5.2733   11.983   39.580   13.111   33.221   13.662   65.516   12.646 -32.29506 18.61654 
1 1 1  -10    5   17 o  109.134   9.0421  109.033   15.452  108.243   19.241  110.469   25.932  110.384   10.616  107.884   14.640 2.500725 18.08425 
1 1 1  -10    5   18 o   64.080   11.671   48.559   12.678   26.495   26.265   55.262   14.476   50.350   20.407   77.810   11.331 -27.46040 23.34237 
1 1 1  -10    5   19 o   34.966   9.4131   2.1917   8.7753 -12.1846   11.511   22.139   13.559   22.955   10.954   46.978   15.311 -24.02298 18.82618 
1 1 1  -10    6    1 o   72.006   13.540   45.117   18.219   15.547   25.379   76.562   26.171   51.538   20.336   92.473   17.884 -40.93490 27.08095 
1 1 1  -10    6    2 o  111.261   9.3074  103.150   16.737   80.697   22.270  132.298   25.373   97.371   13.930  125.151   12.348 -27.78037 18.61486 
1 1 1  -10    6    3 o   46.559   18.171   12.941   20.073   12.941   20.073   0.0000   0.0000   46.559   18.171  ?   ?       ?      ? 
1 1 1  -10    6    4 o   81.423   15.981   59.089   20.601   0.0000   0.0000   59.089   20.601  ?   ?    81.423   15.981      ?      ? 
1 1 1  -10    6    5 o  159.206   5.5793  187.708   11.386  250.292   27.983  175.292   12.464  172.730   9.8671  145.682   5.2111 27.04839 11.15860 
1 1 1  -10    6    6 o   50.388   13.049   19.432   14.938   29.577   16.408 -29.6698   36.098   57.646   16.499   43.131   20.221 14.51486 26.09798 
1 1 1  -10    6    7 o  110.999   11.378  104.130   20.735   0.0000   0.0000  104.130   20.735  ?   ?   110.999   11.378      ?      ? 
1 1 1  -10    6    8 o  154.756   5.6388  196.329   13.939  186.495   17.580  212.975   22.873  149.842   7.1456  159.670   8.7249 -9.828232 11.27759 
1 1 1  -10    6    9 o   89.086   8.1426   67.725   11.885   71.360   16.625   63.926   16.996   91.664   11.047   86.508   11.966 5.155830 16.28529 
1 1 1  -10    6   10 o   98.514   10.739   82.883   17.371   0.0000   0.0000   82.883   17.371  ?   ?    98.514   10.739      ?      ? 
1 1 1  -10    6   11 o   60.348   11.362   32.990   11.277   42.483   18.243   27.120   14.346   66.796   16.684   53.900   15.428 12.89537 22.72381 
1 1 1  -10    6   12 o   46.087   15.534   18.638   13.927   0.0000   0.0000   18.638   13.927  ?   ?    46.087   15.534      ?      ? 
1 1 1  -10    6   13 o   52.425   11.246   26.198   10.402   26.243   13.392   26.130   16.515   52.610   14.853   52.240   16.889 0.3701744 22.49109 
1 1 1  -10    6   14 o   27.373   8.7238  -5.4154   8.4675   0.6504   12.016 -11.3997   11.935   30.421   13.144   24.326   11.474 6.095301 17.44764 
1 1 1  -10    6   15 o   30.758   13.222   1.6347   12.037   1.6347   12.037   0.0000   0.0000   30.758   13.222  ?   ?       ?      ? 
1 1 1  -10    6   16 f  109.398   14.556  112.589   26.146   0.0000   0.0000  112.589   26.146  ?   ?   109.398   14.556      ?      ? 
1 1 1  -10    6   17 o   25.385   8.1975  -8.2822   7.9368 -17.2951   10.880   1.9692   11.604   20.526   10.001   30.245   12.992 -9.719191 16.39507 
1 1 1  -10    6   18 o   35.992   15.132   6.5713   15.173   0.0000   0.0000   6.5713   15.173  ?   ?    35.992   15.132      ?      ? 
1 1 1  -10    6   19 o   47.322   15.535   22.044   13.948   0.0000   0.0000   22.044   13.948  ?   ?    47.322   15.535      ?      ? 
1 1 1  -10    7    1 o  110.239   12.442  103.194   22.520   0.0000   0.0000  103.194   22.520  ?   ?   110.239   12.442      ?      ? 
1 1 1  -10    7    2 o   96.443   11.650   79.053   17.485   52.466   22.711  117.746   27.399   75.734   18.438  117.152   14.244 -41.41850 23.29911 
1 1 1  -10    7    3 o  101.462   9.7532   88.236   16.191   91.580   22.285   84.498   23.562  103.704   13.088   99.220   14.464 4.484070 19.50642 
1 1 1  -10    7    4 f   65.462   26.733   24.896   45.480   0.0000   0.0000   24.896   45.480  ?   ?    65.462   26.733      ?      ? 
1 1 1  -10    7    5 o   62.215   16.278   15.513   16.388   7.8333   17.596   65.770   45.012   41.420   16.733   83.009   27.927 -41.58850 32.55606 
1 1 1  -10    7    6 o   54.283   11.646   24.504   12.828   41.806   17.595   4.8760   18.741   68.044   16.016   40.522   16.912 27.52200 23.29185 
1 1 1  -10    7    7 o  157.904   7.2862  210.984   18.734  196.330   27.704  223.331   25.430  152.535   11.062  163.273   9.4863 -10.73792 14.57242 
1 1 1  -10    7    8 o   61.242   11.392   33.877   11.618   28.988   15.684   39.821   17.294   56.496   16.117   65.989   16.104 -9.493126 22.78400 
1 1 1  -10    7    9 o   87.992   9.2447   59.320   12.103   37.200   14.601  107.897   21.638   63.993   14.261  111.992   11.767 -47.99947 18.48937 
1 1 1  -10    7   10 o   43.873   10.129   8.8474   11.493 -22.9143   17.292   33.979   15.382   27.258   13.117   60.487   15.437 -33.22801 20.25744 
1 1 1  -10    7   11 f   53.426   10.632   26.401   10.199   36.798   14.473   16.145   14.375   62.987   14.319   43.864   15.721 19.12340 21.26473 
1 1 1  -10    7   12 o   84.899   8.8739   56.013   11.127   33.367   13.443  105.293   19.830   59.845   13.940  109.953   10.984 -50.10863 17.74786 
1 1 1  -10    7   13 o   32.676   10.540  -4.1765   10.921  -9.2374   22.497  -2.6163   12.491   36.195   16.616   29.157   12.972 7.037329 21.07966 
1 1 1  -10    7   14 o   76.809   9.5492   53.800   11.279   51.609   14.035   57.794   18.949   76.299   11.204   77.319   15.467 -1.019768 19.09848 
1 1 1  -10    7   15 o   30.191   9.1787   0.1797   8.5087   6.0107   11.540  -6.7655   12.595   33.380   13.528   27.001   12.409 6.379179 18.35741 
1 1 1  -10    7   16 o   59.469   9.7997   33.872   9.3893   29.410   12.701   39.249   13.942   54.986   14.024   63.952   13.691 -8.966022 19.59935 
1 1 1  -10    7   17 o   55.924   14.124   31.035   12.972   31.035   12.972   0.0000   0.0000   55.924   14.124  ?   ?       ?      ? 
1 1 1  -10    7   18 o   34.739   9.5873   4.3178   9.0716  -9.5098   12.481   19.806   13.209   25.027   11.783   44.452   15.127 -19.42491 19.17465 
1 1 1  -10    7   19 o   59.697   14.939   36.885   14.607   0.0000   0.0000   36.885   14.607  ?   ?    59.697   14.939      ?      ? 
1 1 1  -10    8    1 o  166.212   11.751  223.062   24.468  213.419   26.786  271.645   60.125  159.305   10.241  173.120   21.153 -13.81505 23.50151 
1 1 1  -10    8    2 o  181.986   10.897  258.792   22.885  247.987   24.569  329.628   62.908  172.299   8.6848  191.672   19.990 -19.37300 21.79496 
1 1 1  -10    8    3 o  100.326   15.743   92.059   20.647   91.099   22.830   96.370   48.381  103.138   13.482   97.515   28.454 5.622932 31.48679 
1 1 1  -10    8    4 o   41.684   17.157   6.7081   18.920   6.7081   18.920   0.0000   0.0000   41.684   17.157  ?   ?       ?      ? 
1 1 1  -10    8    5 o   85.484   20.764   68.212   28.854   68.212   28.854   0.0000   0.0000   85.484   20.764  ?   ?       ?      ? 
1 1 1  -10    8    6 o  140.643   8.6741  164.761   18.457  177.831   33.848  159.230   22.018  143.604   14.356  137.681   9.7403 5.922974 17.34816 
1 1 1  -10    8    7 o   57.280   20.901   28.017   25.557   28.017   25.557   0.0000   0.0000   57.280   20.901  ?   ?       ?      ? 
1 1 1  -10    8    8 o   58.708   11.447   32.224   14.689  -9.2723   24.133   56.648   18.514   38.368   17.460   79.047   14.809 -40.67931 22.89441 
1 1 1  -10    8   10 o   56.512   11.023   29.732   13.995 -10.7467   22.503   55.264   17.872   35.779   16.496   77.245   14.627 -41.46688 22.04684 
1 1 1  -10    8   11 o   68.191   12.484   35.726   12.834   72.442   26.395   24.358   14.687   85.367   19.287   51.015   15.858 34.35145 24.96881 
1 1 1  -10    8   12 o   58.134   15.396   32.273   14.929   0.0000   0.0000   32.273   14.929  ?   ?    58.134   15.396      ?      ? 
1 1 1  -10    8   13 o   75.288   8.6333   50.283   10.321   41.244   13.727   62.039   15.655   66.776   12.988   83.801   11.378 -17.02565 17.26667 
1 1 1  -10    8   14 o   79.769   8.7837   51.591   10.602   33.878   12.973   87.214   18.397   60.122   13.475   99.417   11.271 -39.29441 17.56738 
1 1 1  -10    8   15 f   60.033   9.5389   35.380   11.177   62.976   15.446   5.0529   16.192   83.903   11.213   36.162   15.435 47.74169 19.07776 
1 1 1  -10    8   16 o   47.364   10.744   21.915   9.4613   21.534   13.133   22.327   13.643   47.006   15.046   47.723   15.342 -0.7171326 21.48863 
1 1 1  -10    8   17 o  115.133   7.3518  109.133   12.383  138.927   24.763   99.199   14.299  123.069   12.255  107.197   8.1243 15.87199 14.70360 
1 1 1  -10    8   18 o   66.050   12.784   41.065   13.362   41.065   13.362   0.0000   0.0000   66.050   12.784  ?   ?       ?      ? 
1 1 1  -10    9    1 o   43.058   17.911   6.2425   20.922   0.0000   0.0000   6.2425   20.922  ?   ?    43.058   17.911      ?      ? 
1 1 1  -10    9    2 o   45.741   12.058 -10.6213   15.586   39.534   24.462 -44.9007   20.223   65.744   20.470   25.738   12.751 40.00555 24.11677 
1 1 1  -10    9    3 o   23.195   11.636 -53.8459   19.250 -53.8459   19.250   0.0000   0.0000   23.195   11.636  ?   ?       ?      ? 
1 1 1  -10    9    4 o   30.848   15.062 -41.8643   25.049 -41.8643   25.049   0.0000   0.0000   30.848   15.062  ?   ?       ?      ? 
1 1 1  -10    9    5 o   65.326   13.772   41.745   16.667   24.670   26.838   52.464   21.264   55.709   21.200   74.942   17.584 -19.23335 27.54335 
1 1 1  -10    9    6 o   85.035   10.753   46.916   14.522   12.700   16.979  140.132   28.025   43.330   16.767  126.741   13.468 -83.41097 21.50577 
1 1 1  -10    9    7 o   27.827   9.3850 -26.1857   12.832 -56.4462   20.791  -7.5637   16.310   24.108   12.094   31.545   14.354 -7.437670 18.76998 
1 1 1  -10    9    8 o   73.144   11.915   47.024   13.872   74.512   23.356   32.041   17.243   88.594   16.668   57.694   17.031 30.90041 23.82995 
1 1 1  -10    9    9 o   52.682   16.330   25.895   15.587   25.895   15.587   0.0000   0.0000   52.682   16.330  ?   ?       ?      ? 
1 1 1  -10    9   10 o   43.141   10.261   12.880   10.330   29.261   14.171  -5.6917   15.089   55.673   15.115   30.610   13.881 25.06294 20.52209 
1 1 1  -10    9   11 o   92.487   10.750   72.664   14.398   96.973   28.183   64.080   16.748   99.783   17.858   85.191   11.974 14.59235 21.50071 
1 1 1  -10    9   12 o   48.677   11.989  -0.1329   12.529   54.994   25.817 -17.1151   14.329   72.133   20.711   25.222   12.086 46.91077 23.97888 
1 1 1  -10    9   13 o   73.437   13.132   50.062   15.252   0.0000   0.0000   50.062   15.252  ?   ?    73.437   13.132      ?      ? 
1 1 1  -10    9   14 o   69.594   21.959   54.901   28.049   0.0000   0.0000   54.901   28.049  ?   ?    69.594   21.959      ?      ? 
1 1 1  -10    9   15 o   74.076   8.8158   50.412   10.484   46.490   14.416   54.813   15.273   70.352   12.958   77.800   11.957 -7.448517 17.63150 
1 1 1  -10    9   16 o   59.685   16.938   37.964   17.369   0.0000   0.0000   37.964   17.369  ?   ?    59.685   16.938      ?      ? 
1 1 1  -10    9   17 o   60.193   10.147   36.814   10.029   44.508   13.928   28.528   14.454   67.962   12.955   52.424   15.621 15.53830 20.29414 
1 1 1  -10    9   18 o   49.096   10.788   24.613   9.6914   18.943   12.919   31.910   14.656   43.304   14.953   54.888   15.553 -11.58487 21.57551 
1 1 1  -10   10    1 o   88.383   12.801   78.206   18.180   43.197   27.477  105.462   24.245   66.824   21.797  109.943   13.431 -43.11917 25.60297 
1 1 1  -10   10    2 o   36.721   11.412 -33.5400   15.649   19.978   24.055 -72.8146   20.606   51.658   19.966   21.784   11.058 29.87387 22.82331 
1 1 1  -10   10    3 o   76.235   14.973   36.135   17.929  110.018   39.672   17.171   20.099  104.440   23.681   48.029   18.329 56.41092 29.94600 
1 1 1  -10   10    4 o   40.875   18.391  -6.0465   25.885  -6.0465   25.885   0.0000   0.0000   40.875   18.391  ?   ?       ?      ? 
1 1 1  -10   10    5 o  156.745   8.8765  207.586   22.844   0.0000   0.0000  207.586   22.844  ?   ?   156.745   8.8765      ?      ? 
1 1 1  -10   10    6 o   89.378   11.411   75.897   15.931   49.656   22.366  102.921   22.698   70.814   18.889  107.943   12.807 -37.12903 22.82106 
1 1 1  -10   10    7 o   66.219   11.752   37.730   12.932   22.364   16.054   66.125   21.824   49.263   16.678   83.174   16.563 -33.91077 23.50500 
1 1 1  -10   10    8 f   49.094   11.875   21.300   11.394   20.783   14.865   22.037   17.743   48.205   16.047   49.983   17.509 -1.778034 23.75039 
1 1 1  -10   10    9 o   56.892   11.104   27.836   11.133   15.203   14.150   48.365   18.039   42.657   15.554   71.127   15.852 -28.46947 22.20839 
1 1 1  -10   10   10 o  104.496   7.7480   95.686   13.013   98.141   16.936   92.148   20.331  106.818   9.6567  102.175   12.119 4.642540 15.49607 
1 1 1  -10   10   11 o   22.649   7.8043 -21.3696   9.1762 -25.8384   12.225 -15.6031   13.887   20.135   9.9642   25.164   12.014 -5.029472 15.60867 
1 1 1  -10   10   12 o   50.569   11.010   23.479   10.489   13.755   14.073   35.632   15.732   40.922   15.403   60.215   15.737 -19.29324 22.02068 
1 1 1  -10   10   13 o   42.118   13.220  -0.7721   19.343   16.168   25.612 -23.2583   29.509   47.515   19.795   36.721   17.527 10.79427 26.43930 
1 1 1  -10   10   14 o   94.273   19.879   95.463   29.801   95.463   29.801   0.0000   0.0000   94.273   19.879  ?   ?       ?      ? 
1 1 1  -10   10   15 o   31.229   9.4552   0.9112   9.2395   9.4268   12.380  -9.7973   13.882   35.789   14.177   26.669   12.515 9.120111 18.91047 
1 1 1  -10   10   17 o   64.111   11.133   33.640   11.254   19.499   13.162   72.069   21.698   44.446   15.101   83.775   16.362 -39.32987 22.26512 
1 1 1  -10   11    1 o   40.964   20.093 -60.3085   46.149   0.0000   0.0000 -60.3085   46.149  ?   ?    40.964   20.093      ?      ? 
1 1 1  -10   11    2 o   76.901   16.701   56.981   20.483   0.0000   0.0000   56.981   20.483  ?   ?    76.901   16.701      ?      ? 
1 1 1  -10   11    3 o   69.584   23.141   52.778   30.914   52.778   30.914   0.0000   0.0000   69.584   23.141  ?   ?       ?      ? 
1 1 1  -10   11    4 o   98.980   14.433   88.981   23.455   0.0000   0.0000   88.981   23.455  ?   ?    98.980   14.433      ?      ? 
1 1 1  -10   11    5 o   71.447   12.611   15.212   16.490  122.257   36.104 -13.0033   18.536  111.355   20.503   31.538   14.688 79.81651 25.22112 
1 1 1  -10   11    6 o   80.437   10.979   53.674   13.948   30.055   17.358   96.720   23.434   56.396   17.190  104.477   13.661 -48.08085 21.95705 
1 1 1  -10   11    7 o   78.120   10.623   50.885   12.994   31.361   16.030   88.299   22.190   57.098   16.296   99.141   13.632 -42.04374 21.24594 
1 1 1  -10   11    8 o   50.476   11.532   18.999   11.893   4.2510   15.223   42.098   19.052   35.684   15.088   65.269   17.444 -29.58500 23.06399 
1 1 1  -10   11    9 o   54.144   11.457   28.260   11.318   34.735   15.130   20.034   17.053   60.567   15.230   47.721   17.121 12.84576 22.91456 
1 1 1  -10   11   10 o   24.965   12.120 -22.5429   15.595   0.0000   0.0000 -22.5429   15.595  ?   ?    24.965   12.120      ?      ? 
1 1 1  -10   11   11 o   50.989   11.186   25.285   10.809   32.622   14.535   16.210   16.166   58.111   15.097   43.867   16.509 14.24344 22.37177 
1 1 1  -10   11   12 f   70.733   14.784   39.920   13.802   32.848   14.837   85.372   37.614   57.926   15.353   83.541   25.269 -25.61486 29.56758 
1 1 1  -10   11   13 o   30.258   9.5006  -3.6125   9.9999   5.7450   13.369 -15.4995   15.068   34.299   14.296   26.217   12.516 8.082188 19.00124 
1 1 1  -10   11   14 o  103.469   6.9989   94.784   11.860   93.938   16.188   95.765   17.424  103.232   9.5509  103.706   10.233 -0.4737701 13.99772 
1 1 1  -10   11   15 o   39.340   10.991   6.7531   13.933 -109.5058   38.242   24.548   14.962   29.494   14.981   49.185   16.086 -19.69066 21.98193 
1 1 1  -10   11   16 o   30.600   9.5935  -1.8031   9.5409  -6.1891   12.571   4.1565   14.653   26.891   12.373   34.310   14.665 -7.418964 19.18702 
1 1 1  -10   12    1 o  101.220   8.3925   95.993   12.764  113.217   16.256   68.303   20.611  115.433   8.5770   87.008   14.428 28.42553 16.78502 
1 1 1  -10   12    2 o   84.444   17.303   56.154   19.448  124.947   51.498   44.710   21.004  101.603   29.273   67.284   18.457 34.31837 34.60625 
1 1 1  -10   12    3 o   84.896   28.980   89.330   48.480   0.0000   0.0000   89.330   48.480  ?   ?    84.896   28.980      ?      ? 
1 1 1  -10   12    4 o   36.014   11.466  -3.9907   14.161  -4.1675   21.370  -3.8522   18.908   36.996   16.672   35.033   15.744 1.963287 22.93106 
1 1 1  -10   12    5 o   40.531   11.094  -2.3605   13.696 -37.8037   19.908   29.492   18.872   26.086   12.873   54.975   18.071 -28.88903 22.18751 
1 1 1  -10   12    6 o   54.288   12.077   26.916   13.218   43.536   18.735   10.444   18.651   66.696   17.045   41.880   17.113 24.81656 24.15311 
1 1 1  -10   12    7 o  101.844   14.650   94.148   24.496   94.148   24.496   0.0000   0.0000  101.844   14.650  ?   ?       ?      ? 
1 1 1  -10   12    8 o   78.395   15.774   59.081   19.601   0.0000   0.0000   59.081   19.601  ?   ?    78.395   15.774      ?      ? 
1 1 1  -10   12    9 f   46.041   11.603   19.515   11.462   25.467   15.147   11.538   17.534   50.962   16.143   41.120   16.671 9.841717 23.20633 
1 1 1  -10   12   10 o   83.908   9.8111   65.456   13.041   71.698   17.864   58.334   19.081   89.688   12.131   78.128   15.423 11.56074 19.62212 
1 1 1  -10   12   11 o  117.372   15.088  100.995   16.188   91.155   16.807  227.261   60.206  101.860   10.050  132.884   28.453 -31.02373 30.17570 
1 1 1  -10   12   12 o   46.993   11.635   21.077   11.109   17.622   15.178   25.063   16.302   43.914   16.095   50.072   16.806 -6.157589 23.27006 
1 1 1  -10   12   13 o   34.700   9.8555  -4.2375   10.631 -27.7969   14.586   22.457   15.526   22.162   10.952   47.237   16.388 -25.07526 19.71106 
1 1 1  -10   12   14 o   88.796   9.3997   73.701   13.660   77.356   20.296   70.674   18.470   90.491   13.661   87.102   12.915 3.388893 18.79940 
1 1 1  -10   12   15 o   64.577   10.617   40.807   10.983   38.297   14.648   44.029   16.599   62.600   14.532   66.553   15.483 -3.952805 21.23392 
1 1 1  -10   13    1 o   65.150   10.008   50.415   10.622   63.950   12.288   10.409   21.126   86.688   8.6333   43.612   18.057 43.07674 20.01514 
1 1 1  -10   13    2 o   50.609   10.598   19.639   5.9372   19.143   6.1514   26.389   22.694   47.571   7.8759   53.648   19.678 -6.077122 21.19520 
1 1 1  -10   13    3 o   57.452   13.179   30.479   17.988 -13.9897   30.321   54.627   22.344   40.587   18.864   74.317   18.408 -33.72929 26.35705 
1 1 1  -10   13    4 o   65.612   13.906   43.703   16.161   45.492   23.179   42.012   22.543   66.829   19.751   64.396   19.581 2.433563 27.81240 
1 1 1  -10   13    5 o   34.175   15.552  -6.0469   19.150   0.0000   0.0000  -6.0469   19.150  ?   ?    34.175   15.552      ?      ? 
1 1 1  -10   13    6 o   58.360   18.609   34.986   20.103   0.0000   0.0000   34.986   20.103  ?   ?    58.360   18.609      ?      ? 
1 1 1  -10   13    7 o   64.744   12.299   40.979   13.450   30.264   17.536   56.292   20.963   54.818   17.370   74.671   17.418 -19.85234 24.59871 
1 1 1  -10   13    9 o   79.377   10.255   60.199   12.850   74.329   18.072   45.753   18.274   90.976   12.099   67.779   16.562 23.19759 20.51032 
1 1 1  -10   13   10 f   36.587   18.406 -98.5042   49.891   0.0000   0.0000 -98.5042   49.891  ?   ?    36.587   18.406      ?      ? 
1 1 1  -10   13   11 o   70.217   14.532   47.793   16.202   47.793   16.202   0.0000   0.0000   70.217   14.532  ?   ?       ?      ? 
1 1 1  -10   13   12 o   44.554   17.244   18.755   17.963   0.0000   0.0000   18.755   17.963  ?   ?    44.554   17.244      ?      ? 
1 1 1  -10   13   13 o   69.865   17.070   51.558   19.413   51.558   19.413   0.0000   0.0000   69.865   17.070  ?   ?       ?      ? 
1 1 1  -10   13   14 o   47.592   11.507   20.143   11.258   10.220   14.838   33.603   17.282   38.241   15.395   56.943   17.107 -18.70238 23.01400 
1 1 1  -10   14    1 o   84.570   10.448   79.421   10.859   88.652   12.342   47.780   22.851  102.143   7.3593   66.998   19.557 35.14542 20.89567 
1 1 1  -10   14    2 o   54.851   10.612   28.329   6.9375   28.588   7.2612   25.625   23.495   57.929   7.6344   51.772   19.803 6.156487 21.22383 
1 1 1  -10   14    3 o   47.040   8.0275   28.082   7.8664   36.666   8.3302 -42.6337   23.909   65.590   7.7353   28.490   14.069 37.10013 16.05503 
1 1 1  -10   14    4 o   85.356   12.892   73.197   17.486   76.696   25.694   70.178   23.865   87.026   18.549   83.687   17.910 3.338913 25.78433 
1 1 1  -10   14    5 o   47.943   12.638   14.647   14.728   37.505   22.108  -3.5916   19.748   60.319   19.544   35.567   16.027 24.75246 25.27576 
1 1 1  -10   14    6 f   48.853   12.057   9.1940   15.114 -21.9556   20.283   48.082   22.663   29.907   14.343   67.798   19.385 -37.89075 24.11496 
1 1 1  -10   14    7 o   35.975   11.175  -0.5492   13.050 -10.0236   18.073   9.7712   18.863   31.254   14.539   40.696   16.974 -9.441898 22.34917 
1 1 1  -10   14    8 o   66.012   12.099   45.764   14.418   67.435   20.315   23.768   20.467   82.779   15.517   49.245   18.567 33.53398 24.19769 
1 1 1  -10   14    9 o   50.636   12.827   25.380   13.222   24.382   16.614   27.104   21.834   49.520   16.965   51.753   19.243 -2.232670 25.65367 
1 1 1  -10   14   10 o   60.464   11.195   38.219   12.754   59.123   17.652   15.388   18.448   77.957   14.319   42.970   17.212 34.98788 22.38979 
1 1 1  -10   14   11 o   76.699   11.085   58.776   13.774   80.676   20.007   39.042   18.991   93.004   13.102   60.395   17.885 32.60857 22.17089 
1 1 1  -10   14   12 o   30.937   14.440  -8.5763   18.069  -8.5763   18.069   0.0000   0.0000   30.937   14.440  ?   ?       ?      ? 
1 1 1  -10   14   13 o   38.119   10.280  -4.5677   11.790 -34.7500   16.011   31.184   17.426   22.198   11.055   54.039   17.335 -31.84100 20.56067 
1 1 1  -10   15    1 o   35.074   8.1740   12.580   5.3449   15.436   5.4719 -46.8596   24.961   41.725   8.2794   28.423   14.096 13.30244 16.34800 
1 1 1  -10   15    2 o   40.194   10.102   12.826   5.2260   13.070   5.3661   8.3418   23.016   38.193   8.7458   42.196   18.212 -4.003422 20.20323 
1 1 1  -10   15    3 o   52.280   20.055   27.428   24.141   0.0000   0.0000   27.428   24.141  ?   ?    52.280   20.055      ?      ? 
1 1 1  -10   15    4 o   78.341   14.086   67.264   18.241   60.473   26.025   73.822   25.575   73.395   20.700   83.286   19.108 -9.891098 28.17124 
1 1 1  -10   15    5 o   66.619   13.725   44.644   17.358   20.777   22.626   78.787   27.062   47.894   19.104   85.345   19.710 -37.45062 27.44960 
1 1 1  -10   15    6 o   32.813   10.796 -10.2327   14.180 -15.2375   20.431  -5.5816   19.696   31.516   14.910   34.110   15.618 -2.594412 21.59208 
1 1 1  -10   15    7 o   37.152   13.096 -25.1630   17.684 -26.4826   18.893 -15.8327   50.236   27.082   13.191   47.223   22.628 -20.14058 26.19252 
1 1 1  -10   15    8 o   67.477   19.398   51.212   22.636   0.0000   0.0000   51.212   22.636  ?   ?    67.477   19.398      ?      ? 
1 1 1  -10   15    9 o   46.424   11.811   13.808   13.036  -4.9306   16.912   41.237   20.461   31.633   14.480   61.214   18.665 -29.58019 23.62254 
1 1 1  -10   15   10 o   41.651   20.659 -50.4187   53.659   0.0000   0.0000 -50.4187   53.659  ?   ?    41.651   20.659      ?      ? 
1 1 1  -10   15   11 o   56.770   13.263   34.388   14.453   38.584   20.438   30.190   20.441   59.907   18.720   53.633   18.793 6.274723 26.52602 
1 1 1  -10   15   12 o   58.052   16.983   37.139   17.215   37.139   17.215   0.0000   0.0000   58.052   16.983  ?   ?       ?      ? 
1 1 1  -10   16    1 o   56.434   11.763   12.589   5.1398   10.667   5.2231   71.359   28.886   34.364   9.1098   78.503   21.691 -44.13878 23.52607 
1 1 1  -10   16    2 o   75.183   11.048   51.960   8.4684   50.940   8.9402   60.863   26.418   77.334   7.0411   73.032   20.945 4.301361 22.09655 
1 1 1  -10   16    3 o   36.024   16.661  -6.9521   23.220   0.0000   0.0000  -6.9521   23.220  ?   ?    36.024   16.661      ?      ? 
1 1 1  -10   16    4 o   29.297   10.139 -36.4337   16.988 -71.4072   28.130 -16.3576   21.313   27.022   13.623   31.573   15.021 -4.551626 20.27845 
1 1 1  -10   16    5 f   57.996   13.919   34.028   17.770   65.199   26.735   9.3608   23.783   74.186   21.001   41.806   18.273 32.38047 27.83768 
1 1 1  -10   16    6 o   32.798   15.600 -16.2882   22.962 -16.2882   22.962   0.0000   0.0000   32.798   15.600  ?   ?       ?      ? 
1 1 1  -10   16    7 o   57.474   13.173   33.389   15.888   11.997   21.791   57.666   23.214   42.567   18.027   72.382   19.214 -29.81553 26.34671 
1 1 1  -10   16    8 o   56.131   13.322   35.667   14.983   46.096   21.196   25.251   21.182   63.511   18.915   48.751   18.765 14.75993 26.64409 
1 1 1  -10   16    9 o   46.337   12.730   19.462   13.894   20.810   18.971   17.901   20.407   47.050   17.843   45.625   18.161 1.425568 25.45954 
1 1 1  -10   16   10 o   63.598   13.913   47.738   15.978   54.590   23.881   42.185   21.500   67.388   20.079   59.808   19.263 7.580444 27.82500 
1 1 1  -10   17    1 o   47.198   11.289   17.130   5.8420   16.528   5.9834   29.426   27.033   42.744   8.8184   51.652   20.785 -8.907310 22.57794 
1 1 1  -10   17    2 o   55.961   10.986   31.360   7.2021   31.542   7.4824   29.063   26.564   60.474   7.5359   51.448   20.638 9.026047 21.97112 
1 1 1  -10   17    3 o   48.569   11.403   17.573   5.7383   16.779   5.8706   34.596   27.179   43.132   8.5916   54.006   21.125 -10.87463 22.80550 
1 1 1  -10   17    4 o   27.042   13.646 -75.7699   17.914 -71.5785   28.612 -78.4721   22.974   27.042   13.646  ?   ?       ?      ? 
1 1 1  -10   17    5 o   71.594   6.4238   43.520   7.5510   43.520   7.5510   0.0000   0.0000   71.594   6.4238  ?   ?       ?      ? 
1 1 1  -10   17    6 f   62.373   14.884   44.318   18.229   38.412   25.940   50.080   25.624   58.514   21.102   66.231   20.998 -7.717136 29.76898 
1 1 1  -10   17    7 o   77.727   10.622   72.580   9.6764   78.971   10.624   41.480   23.435   96.156   6.7296   59.299   20.150 36.85638 21.24376 
1 1 1  -10   18    1 o   58.291   15.903   13.601   24.128  112.389   43.453 -30.4382   29.012   83.617   27.418   32.965   16.120 50.65171 31.80511 
1 1 1  -10   18    2 o   31.824   9.8830   5.4203   4.5195   5.7446   4.5808  -6.4543   27.717   26.086   8.9083   37.562   17.645 -11.47657 19.76601 
1 1 1   -9    0    1 o   67.282   15.970   48.501   22.276   48.501   22.276   48.501   22.276   67.282   22.585   67.282   22.585 -0.000000 0.000000 
1 1 1   -9    0    2 o  142.691   6.8694  170.114   22.518  170.114   22.518  170.114   22.518  142.691   9.7148  142.691   9.7148 -0.000000 0.000000 
1 1 1   -9    0    3 o  150.853   6.3433  189.429   22.039  189.429   22.039  189.429   22.039  150.853   8.9708  150.853   8.9708 0.000000 0.000000 
1 1 1   -9    0    4 o   35.246   15.642   6.0420   26.659   6.0420   26.659   6.0420   26.659   35.246   22.122   35.246   22.122 0.000000 0.000000 
1 1 1   -9    0    5 o   23.211   10.802  -2.6008   14.806  -2.6008   14.806  -2.6008   14.806   23.211   15.276   23.211   15.276 -0.000000 0.000000 
1 1 1   -9    0    6 o  238.320   5.0908  468.799   28.113  468.799   28.113  468.799   28.113  238.320   7.1994  238.320   7.1994 -0.000000 0.000000 
1 1 1   -9    0    7 o   32.010   13.229   10.365   16.390   10.365   16.390   10.365   16.390   32.010   18.709   32.010   18.709 -0.000000 0.000000 
1 1 1   -9    0    8 o  121.715   9.0749  126.693   24.995  126.693   24.995  126.693   24.995  121.715   12.834  121.715   12.834 -0.000000 0.000000 
1 1 1   -9    0    9 o   25.884   12.099  -3.7287   18.909  -3.7287   18.909  -3.7287   18.909   25.884   17.111   25.884   17.111 -0.000000 0.000000 
1 1 1   -9    0   10 o   22.012   10.691 -11.7292   17.732 -11.7292   17.732 -11.7292   17.732   22.012   15.119   22.012   15.119 -0.000000 0.000000 
1 1 1   -9    0   11 o  113.324   6.3622  108.208   16.498  108.208   16.498  108.208   16.498  113.324   8.9975  113.324   8.9975 0.000000 0.000000 
1 1 1   -9    0   12 o   27.154   11.191   7.6043   11.681   7.6043   11.681   7.6043   11.681   27.154   15.827   27.154   15.827 0.000000 0.000000 
1 1 1   -9    0   13 o  301.518   5.3306  752.561   37.267  752.561   37.267  752.561   37.267  301.518   7.5386  301.518   7.5386 0.000000 0.000000 
1 1 1   -9    0   15 o   37.426   11.836   17.536   10.946   17.536   10.946   17.536   10.946   37.426   16.738   37.426   16.738 0.000000 0.000000 
1 1 1   -9    0   16 o   51.563   11.434   28.481   12.016   28.481   12.016   28.481   12.016   51.563   16.170   51.563   16.170 0.000000 0.000000 
1 1 1   -9    0   17 o   70.485   7.5233   44.487   11.484   44.487   11.484   44.487   11.484   70.485   10.640   70.485   10.640 -0.000000 0.000000 
1 1 1   -9    0   18 o   65.383   10.348   41.648   13.718   41.648   13.718   41.648   13.718   65.383   14.634   65.383   14.634 -0.000000 0.000000 
1 1 1   -9    0   19 o   38.818   11.234   18.413   9.9810   18.413   9.9810   18.413   9.9810   38.818   15.887   38.818   15.887 -0.000000 0.000000 
1 1 1   -9    1    1 o  187.528   6.7863  289.714   20.835  306.921   30.926  275.413   28.193  192.577   9.7809  182.479   9.4101 10.09789 13.57263 
1 1 1   -9    1    2 o   94.846   14.134   75.103   22.010   0.0000   0.0000   75.103   22.010  ?   ?    94.846   14.134      ?      ? 
1 1 1   -9    1    3 o  106.386   7.8023   92.512   13.526   80.494   17.938  108.351   20.593   98.490   11.093  114.282   10.975 -15.79192 15.60459 
1 1 1   -9    1    4 o   63.680   11.117   32.503   12.215   15.544   15.918   56.792   19.050   46.245   16.546   81.115   14.851 -34.86974 22.23376 
1 1 1   -9    1    5 o  442.385   7.3093  1622.29   53.053  1676.05   76.809  1573.24   73.365  449.350   10.411  435.419   10.262 13.93121 14.61854 
1 1 1   -9    1    6 o   42.693   16.093   11.513   15.374   11.513   15.374   0.0000   0.0000   42.693   16.093  ?   ?       ?      ? 
1 1 1   -9    1    7 o  180.130   5.4993  267.086   16.098  260.016   21.178  276.764   24.777  177.402   7.2707  182.858   8.2527 -5.456299 10.99866 
1 1 1   -9    1    8 o  132.012   6.8534  142.628   14.729  120.027   19.680  171.411   22.209  120.243   9.9685  143.782   9.4078 -23.53895 13.70681 
1 1 1   -9    1    9 o  162.036   4.7479  210.690   11.928  198.527   14.454  236.660   21.120  155.095   5.6761  168.978   7.6126 -13.88290 9.495746 
1 1 1   -9    1   10 o   67.532   11.351   39.347   11.995   46.000   20.233   35.742   14.895   71.519   17.397   63.545   14.585 7.974026 22.70202 
1 1 1   -9    1   11 o  158.938   6.4602  196.983   12.739  190.157   13.904  232.661   31.788  151.732   5.5812  166.145   11.653 -14.41321 12.92047 
1 1 1   -9    1   12 o   48.932   9.9819   20.479   8.7949   28.584   12.606   12.793   12.276   56.846   13.673   41.017   14.546 15.82921 19.96376 
1 1 1   -9    1   13 o   39.534   14.027   11.910   11.417   11.910   11.417   0.0000   0.0000   39.534   14.027  ?   ?       ?      ? 
1 1 1   -9    1   14 o   31.541   12.877   3.9831   10.548   3.9831   10.548   0.0000   0.0000   31.541   12.877  ?   ?       ?      ? 
1 1 1   -9    1   15 o   62.820   10.384   37.739   9.8943   39.426   11.640   33.342   18.785   67.398   10.518   58.242   17.906 9.155785 20.76716 
1 1 1   -9    1   16 o   67.158   7.7172   38.927   8.1763   30.100   10.838   50.588   12.457   57.671   11.842   76.646   9.8986 -18.97437 15.43441 
1 1 1   -9    1   17 o   32.520   8.7026   5.5230   6.8924  -1.7798   9.6187   13.230   9.8813   25.974   11.477   39.065   13.085 -13.09097 17.40519 
1 1 1   -9    1   18 o  108.134   5.2273   98.891   9.2609   96.006   12.623  102.254   13.628  106.508   7.2185  109.759   7.5625 -3.250893 10.45454 
1 1 1   -9    1   19 o   39.164   9.1821   12.929   7.5786   21.814   10.640   3.7770   10.798   47.711   13.157   30.616   12.812 17.09497 18.36425 
1 1 1   -9    1   21 o   53.462   13.307   27.732   11.634   0.0000   0.0000   27.732   11.634  ?   ?    53.462   13.307      ?      ? 
1 1 1   -9    2    1 o  169.334   6.8810  235.523   18.682  229.045   23.822  245.874   30.111  166.472   8.7155  172.195   10.650 -5.722290 13.76200 
1 1 1   -9    2    2 o  159.985   8.3996  204.027   18.299  228.774   39.940  197.453   20.586  165.337   14.713  154.632   8.1084 10.70502 16.79927 
1 1 1   -9    2    3 o  202.564   6.3902  339.284   20.763  340.309   33.116  338.620   26.653  202.649   9.9530  202.478   8.0172 0.1710663 12.78035 
1 1 1   -9    2    4 o  184.552   7.7275  276.224   21.155  298.866   40.266  267.592   24.862  189.204   12.962  179.901   8.4173 9.302841 15.45509 
1 1 1   -9    2    5 o   51.332   12.096   20.004   13.883  -9.9965   24.363   34.429   16.894   39.911   17.909   62.753   16.264 -22.84259 24.19168 
1 1 1   -9    2    7 o  182.019   5.6258  274.105   16.803  262.659   23.714  285.648   23.812  178.176   8.1060  185.862   7.8031 -7.686752 11.25151 
1 1 1   -9    2    8 o   84.608   11.049   67.375   14.002   82.005   17.759   43.335   22.764   99.240   10.899   69.976   19.223 29.26394 22.09749 
1 1 1   -9    2    9 o  182.691   4.5793  271.760   12.986  289.014   22.680  263.345   15.839  186.735   7.3973  178.648   5.3998 8.087296 9.158540 
1 1 1   -9    2   10 o  105.034   6.7716   91.861   11.655   95.717   17.141   88.545   15.895  107.046   9.7526  103.021   9.3970 4.024857 13.54316 
1 1 1   -9    2   11 o   34.281   14.227   3.2355   13.157   3.2355   13.157   0.0000   0.0000   34.281   14.227  ?   ?       ?      ? 
1 1 1   -9    2   12 o  207.332   6.5709  352.835   20.438  375.408   37.990  343.640   24.246  211.193   10.956  203.471   7.2577 7.721466 13.14175 
1 1 1   -9    2   13 o  142.943   5.0565  169.550   11.847  166.936   16.231  172.530   17.331  141.807   6.9712  144.079   7.3263 -2.272476 10.11294 
1 1 1   -9    2   14 o  109.043   8.0642   86.746   11.107   79.127   12.078  128.482   28.267   97.206   7.5677  120.880   14.243 -23.67389 16.12844 
1 1 1   -9    2   15 o   43.858   13.548   17.558   10.740   0.0000   0.0000   17.558   10.740  ?   ?    43.858   13.548      ?      ? 
1 1 1   -9    2   16 o  133.701   5.2247  148.016   10.991  161.134   18.714  141.110   13.579  137.662   8.2797  129.739   6.3748 7.922623 10.44943 
1 1 1   -9    2   17 o   51.391   11.536   23.127   9.2161   27.516   21.785   22.170   10.171   53.762   19.344   49.019   12.576 4.742718 23.07255 
1 1 1   -9    2   18 o   38.361   9.3326   12.515   7.1518   10.048   9.8143   15.308   10.443   35.531   12.954   41.192   13.438 -5.661255 18.66528 
1 1 1   -9    2   19 o   35.807   7.5084   2.5398   6.8724 -16.8810   9.2328   26.668   10.291   18.291   8.9750   53.323   12.040 -35.03203 15.01688 
1 1 1   -9    2   20 o   35.629   13.870   9.8925   11.674   0.0000   0.0000   9.8925   11.674  ?   ?    35.629   13.870      ?      ? 
1 1 1   -9    2   21 o   47.204   10.496   24.512   10.038   30.735   11.001  -6.4586   24.541   57.250   12.083   37.158   17.165 20.09215 20.99138 
1 1 1   -9    3    1 o   61.410   14.966   23.120   16.514   48.373   33.345   14.913   19.009   74.987   23.973   47.832   17.922 27.15467 29.93111 
1 1 1   -9    3    2 o  129.525   9.2863  143.878   19.123  121.039   29.492  160.445   25.119  120.090   14.958  138.961   11.010 -18.87175 18.57255 
1 1 1   -9    3    3 o  164.271   7.2925  224.065   19.587  198.362   27.375  251.029   28.038  154.529   10.790  174.014   9.8135 -19.48485 14.58498 
1 1 1   -9    3    4 o   32.889   10.546 -10.1689   12.482 -32.5405   22.637  -0.3967   14.961   31.303   15.050   34.475   14.779 -3.171989 21.09275 
1 1 1   -9    3    5 o  102.110   8.8097   88.987   14.418   71.046   21.167  104.517   19.693   92.070   14.002  112.151   10.695 -20.08086 17.61935 
1 1 1   -9    3    6 o  121.571   8.7673  126.917   16.905   91.806   24.299  159.848   23.533  104.493   14.163  138.649   10.338 -34.15598 17.53450 
1 1 1   -9    3    7 o   55.580   12.850   20.288   12.975   40.903   23.871   11.643   15.458   68.334   20.000   42.826   16.139 25.50803 25.69975 
1 1 1   -9    3    8 o  139.908   6.8501  132.948   13.699  106.663   15.423  231.178   29.815  113.427   8.2815  166.388   10.914 -52.96120 13.70014 
1 1 1   -9    3    9 o  191.857   4.6831  304.671   14.751  304.196   20.720  305.159   21.004  191.715   6.5826  191.999   6.6629 -0.2840881 9.366194 
1 1 1   -9    3   10 o  122.747   8.9393   99.094   13.323   87.737   14.286  174.900   36.909  102.712   8.4715  142.781   15.744 -40.06913 17.87861 
1 1 1   -9    3   11 o   92.278   6.9485   71.205   10.511   66.614   14.432   76.391   15.340   89.112   9.8642   95.443   9.7889 -6.331345 13.89696 
1 1 1   -9    3   12 o   40.798   14.796   12.309   12.780   0.0000   0.0000   12.309   12.780  ?   ?    40.798   14.796      ?      ? 
1 1 1   -9    3   13 o  105.978   8.2916   93.859   14.428   93.859   14.428   0.0000   0.0000  105.978   8.2916  ?   ?       ?      ? 
1 1 1   -9    3   14 o  105.658   6.2678   94.508   10.808   82.609   15.241  106.544   15.328   98.767   9.3988  112.548   8.2949 -13.78083 12.53569 
1 1 1   -9    3   15 o   49.766   9.2259   22.395   7.7775   16.300   10.660   29.333   11.373   42.741   13.542   56.792   12.533 -14.05077 18.45184 
1 1 1   -9    3   16 o   83.462   7.0104   60.570   9.4623   57.800   14.471   62.639   12.506   81.379   10.830   85.544   8.9043 -4.165016 14.02082 
1 1 1   -9    3   17 o   40.748   8.0424   10.170   7.1694  -5.3249   9.5035   30.636   10.922   23.628   10.829   57.868   11.893 -34.24036 16.08479 
1 1 1   -9    3   18 o  106.653   14.040  104.199   24.586  104.199   24.586   0.0000   0.0000  106.653   14.040  ?   ?       ?      ? 
1 1 1   -9    3   19 o   48.010   7.9191   18.294   7.5570   40.969   11.503   1.0787   10.023   68.080   10.291   27.940   12.039 40.14004 15.83813 
1 1 1   -9    3   20 o   59.359   11.663   35.183   9.9346   34.534   10.900   38.367   24.142   61.000   11.300   57.718   20.406 3.281921 23.32589 
1 1 1   -9    3   21 o   79.422   10.293   55.868   13.422   0.0000   0.0000   55.868   13.422  ?   ?    79.422   10.293      ?      ? 
1 1 1   -9    4    1 o  129.011   10.826  138.278   22.932   0.0000   0.0000  138.278   22.932  ?   ?   129.011   10.826      ?      ? 
1 1 1   -9    4    2 o  138.457   8.7358  158.076   19.643  128.482   26.435  194.567   29.354  124.034   12.981  152.880   11.694 -28.84642 17.47159 
1 1 1   -9    4    3 o   66.774   13.483   36.238   14.587   47.667   26.534   31.287   17.463   73.532   20.959   60.016   16.967 13.51655 26.96588 
1 1 1   -9    4    4 o  118.544   7.6240  112.603   14.539   96.260   18.447  139.409   23.625  107.646   10.437  129.442   11.116 -21.79613 15.24806 
1 1 1   -9    4    5 o   54.788   16.242   25.848   15.656   25.848   15.656   0.0000   0.0000   54.788   16.242  ?   ?       ?      ? 
1 1 1   -9    4    6 o  136.435   6.2428  151.669   13.827  170.712   21.617  138.484   17.987  143.517   9.1739  129.354   8.4693 14.16379 12.48559 
1 1 1   -9    4    7 o  293.977   5.7381  699.839   25.229  678.705   29.820  753.064   47.322  286.810   6.3324  301.144   9.5709 -14.33414 11.47615 
1 1 1   -9    4    8 o   43.854   10.566   12.074   10.170  -0.8247   14.020   26.398   14.774   32.891   14.205   54.816   15.644 -21.92523 21.13105 
1 1 1   -9    4    9 o   97.946   15.618   82.325   25.116   82.325   25.116   0.0000   0.0000   97.946   15.618  ?   ?       ?      ? 
1 1 1   -9    4   10 o  119.937   7.8392  117.843   13.954  128.081   26.525  113.926   16.409  122.886   13.147  116.987   8.5427 5.899330 15.67838 
1 1 1   -9    4   11 o   92.138   9.9411   71.122   15.039   71.122   15.039   0.0000   0.0000   92.138   9.9411  ?   ?       ?      ? 
1 1 1   -9    4   12 o  138.302   6.8175  153.473   12.681  148.471   14.205  173.109   28.143  133.819   6.4652  142.784   12.005 -8.965759 13.63507 
1 1 1   -9    4   13 o  112.912   6.0631  101.745   10.840  128.164   18.567   88.081   13.353  123.281   9.1730  102.544   7.9309 20.73653 12.12611 
1 1 1   -9    4   14 o  156.099   5.0770  204.357   12.985  212.169   18.033  195.946   18.713  159.321   6.8938  152.877   7.4552 6.443512 10.15406 
1 1 1   -9    4   15 o   79.743   7.4500   53.485   9.4101   58.848   15.794   50.534   11.717   82.380   11.677   77.107   9.2550 5.273506 14.89996 
1 1 1   -9    4   16 o  100.473   6.1212   81.997   9.8491   66.678   12.406  108.105   16.197   88.443   8.5437  112.504   8.7683 -24.06078 12.24250 
1 1 1   -9    4   17 o  156.140   3.7748  203.248   9.5315  200.714   12.417  206.882   14.872  155.191   4.8732  157.089   5.7660 -1.897934 7.549535 
1 1 1   -9    4   18 o   84.571   6.6788   58.588   9.0087   45.141   11.341   81.579   14.830   72.085   9.5823   97.058   9.3061 -24.97228 13.35754 
1 1 1   -9    4   19 o   44.957   18.680   14.867   22.723   14.867   22.723   0.0000   0.0000   44.957   18.680  ?   ?       ?      ? 
1 1 1   -9    4   20 o   78.192   10.184   54.282   13.074   0.0000   0.0000   54.282   13.074  ?   ?    78.192   10.184      ?      ? 
1 1 1   -9    4   21 o   91.681   7.1140   75.769   10.585   85.931   14.753   64.989   15.195   98.756   9.0984   84.606   10.939 14.15003 14.22802 
1 1 1   -9    5    1 o  218.674   7.0336  395.969   25.209  379.716   34.431  414.748   37.010  213.886   9.8046  223.463   10.087 -9.577072 14.06721 
1 1 1   -9    5    2 o  143.040   9.8008  169.837   23.018  169.837   23.018   0.0000   0.0000  143.040   9.8008  ?   ?       ?      ? 
1 1 1   -9    5    3 o  197.042   6.0189  305.402   16.594  291.759   18.831  352.805   35.103  188.102   6.0974  205.982   10.379 -17.88022 12.03780 
1 1 1   -9    5    4 o   53.801   11.218   23.170   11.673   39.189   16.635   7.6316   16.384   66.853   15.463   40.750   16.256 26.10300 22.43596 
1 1 1   -9    5    5 o   83.941   8.8068   58.699   12.083   57.343   16.251   60.374   18.068   82.919   11.937   84.964   12.952 -2.045090 17.61354 
1 1 1   -9    5    6 o   57.980   9.6129   26.280   11.366   55.711   16.124  -2.7868   16.024   81.646   12.028   34.314   14.999 47.33199 19.22577 
1 1 1   -9    5    7 o  132.900   6.0398  132.510   11.937  181.665   23.636  115.682   13.830  147.592   9.7539  118.208   7.1259 29.38415 12.07963 
1 1 1   -9    5    8 o  116.763   6.3784  112.832   12.110  108.106   15.913  119.335   18.665  113.977   8.5037  119.549   9.5091 -5.571281 12.75675 
1 1 1   -9    5    9 f   58.044   10.564   29.379   10.176   23.746   13.733   36.237   15.153   52.104   15.148   63.984   14.729 -11.87957 21.12803 
1 1 1   -9    5   10 o   47.928   11.508   19.291   11.464   2.6580   20.768   26.581   13.749   41.215   17.533   54.642   14.910 -13.42677 23.01559 
1 1 1   -9    5   11 o   59.036   13.339   28.237   15.308   45.787   23.029   14.343   20.489   70.582   19.312   47.491   18.407 23.09132 26.67871 
1 1 1   -9    5   12 o  149.138   4.4086  173.803   9.2809  164.589   10.558  205.126   19.468  141.251   4.5525  157.025   7.5510 -15.77367 8.817198 
1 1 1   -9    5   13 o   24.901   8.0748  -7.2093   7.5846 -11.4802   10.975  -3.3045   10.494   23.246   10.976   26.555   11.846 -3.308247 16.14952 
1 1 1   -9    5   14 o   66.999   11.205   42.588   11.760   41.615   14.646   44.355   19.728   66.996   13.775   67.003   17.677 -0.6927490E-02 22.41090 
1 1 1   -9    5   15 o   91.360   7.2729   67.056   9.9951   60.262   11.726   85.106   19.113   84.210   8.4813   98.510   11.817 -14.30054 14.54574 
1 1 1   -9    5   16 o   70.019   9.8536   42.172   11.328   42.172   11.328   0.0000   0.0000   70.019   9.8536  ?   ?       ?      ? 
1 1 1   -9    5   17 o   33.061   9.0493   7.1565   7.1759   10.778   9.7992   2.9689   10.538   36.088   12.975   30.034   12.618 6.053968 18.09861 
1 1 1   -9    5   18 o   68.548   8.1195   42.039   8.6925   29.465   11.612   58.065   13.110   55.741   12.937   81.355   9.8146 -25.61390 16.23894 
1 1 1   -9    5   19 o   28.216   8.1024  -0.4809   7.1614   10.852   9.1592 -18.3065   11.487   35.455   12.566   20.977   10.233 14.47805 16.20488 
1 1 1   -9    5   20 o   35.416   9.6395   6.4689   10.488 -75.4786   28.242   19.577   11.295   26.372   13.338   44.460   13.921 -18.08784 19.27904 
1 1 1   -9    5   21 o   52.353   9.9207   27.699   9.5830   42.927   13.728   13.223   13.384   66.133   13.106   38.573   14.897 27.56061 19.84145 
1 1 1   -9    6    1 o  197.957   7.2662  289.707   18.904  268.576   20.830  388.337   45.003  180.373   7.0337  215.540   12.717 -35.16701 14.53239 
1 1 1   -9    6    2 o  109.869   8.4192   98.884   15.021   81.414   19.912  121.960   22.884   98.752   12.281  120.987   11.520 -22.23565 16.83831 
1 1 1   -9    6    3 o   45.036   11.877   12.007   12.254   3.0705   17.394   20.814   17.267   38.980   16.282   51.093   17.296 -12.11371 23.75431 
1 1 1   -9    6    4 o  197.296   5.8349  297.466   14.454  284.999   15.798  361.570   35.821  186.037   5.1719  208.555   10.461 -22.51854 11.66989 
1 1 1   -9    6    5 o  107.236   7.4042   95.742   12.949   94.914   17.307   96.795   19.516  106.800   9.8699  107.671   11.040 -0.8712540 14.80834 
1 1 1   -9    6    6 o  114.577   7.1713  103.384   12.701   92.344   15.231  128.584   23.012  105.359   8.8050  123.794   11.322 -18.43556 14.34263 
1 1 1   -9    6    7 o  172.191   5.3969  245.561   15.015  243.148   19.526  249.051   23.486  171.321   6.9418  173.061   8.2656 -1.740417 10.79386 
1 1 1   -9    6    8 o   52.210   10.422   20.486   10.227   6.6296   13.337   40.256   15.931   36.941   14.689   67.479   14.788 -30.53849 20.84322 
1 1 1   -9    6    9 o  100.931   6.8845   85.000   11.362   81.757   15.277   89.013   16.996   98.851   9.4130  103.010   10.049 -4.158234 13.76900 
1 1 1   -9    6   10 o  175.368   5.9135  257.349   16.915  270.156   23.023  242.328   24.934  180.299   7.7774  170.437   8.9101 9.862198 11.82705 
1 1 1   -9    6   11 o   92.546   7.0470   69.756   10.542   88.234   16.612   57.297   13.641  102.516   9.8697   82.576   10.061 19.94033 14.09399 
1 1 1   -9    6   12 o  135.682   6.4155  146.949   13.898  119.533   17.386  195.466   23.129  119.153   8.8871  152.210   9.2549 -33.05613 12.83099 
1 1 1   -9    6   13 o   81.461   8.2084   58.851   10.430   45.789   14.987   71.118   14.524   71.428   13.268   91.494   9.6682 -20.06554 16.41684 
1 1 1   -9    6   14 o   83.291   6.6569   59.072   9.0965   62.208   12.966   56.033   12.765   85.525   9.2336   81.058   9.5917 4.467140 13.31387 
1 1 1   -9    6   15 o   72.419   7.2002   45.447   8.5554   45.144   11.869   45.774   12.343   72.233   10.008   72.604   10.355 -0.3708115 14.40040 
1 1 1   -9    6   17 o  151.769   4.9182  194.434   12.255  195.200   17.269  193.656   17.394  152.094   6.9152  151.443   6.9954 0.6507721 9.836474 
1 1 1   -9    6   18 o   61.475   11.570   32.198   9.8038   27.982   10.832   51.296   23.055   54.487   12.388   68.463   19.545 -13.97614 23.14005 
1 1 1   -9    6   19 o   48.503   10.106   21.250   8.2615   15.991   10.041   32.271   14.535   40.891   13.164   56.115   15.338 -15.22451 20.21209 
1 1 1   -9    6   20 o   34.438   9.4095   7.9431   7.6997   3.2488   10.321   13.835   11.563   29.620   12.468   39.256   14.096 -9.635368 18.81900 
1 1 1   -9    7    1 o   58.895   12.853   30.070   14.508   14.784   22.229   41.414   19.149   49.522   19.178   68.268   17.116 -18.74638 25.70546 
1 1 1   -9    7    2 o   35.972   11.293  -5.4069   13.205  -5.0231   20.073  -5.6997   17.532   37.453   16.563   34.491   15.354 2.962547 22.58523 
1 1 1   -9    7    3 o  153.432   8.9286  195.680   22.492  195.680   22.492   0.0000   0.0000  153.432   8.9286  ?   ?       ?      ? 
1 1 1   -9    7    4 o   89.556   9.8908   65.492   13.899   52.760   17.517   87.129   22.836   77.716   14.253  101.395   13.717 -23.67867 19.78164 
1 1 1   -9    7    5 o  228.911   5.7019  414.472   17.220  400.988   19.148  471.490   39.375  220.432   5.2906  237.390   10.102 -16.95836 11.40382 
1 1 1   -9    7    6 o  198.598   5.0445  326.422   16.312  323.586   21.673  330.128   24.773  197.719   6.6762  199.475   7.5640 -1.756149 10.08894 
1 1 1   -9    7    7 o   61.567   10.916   32.189   10.938   25.023   14.048   43.223   17.432   53.379   15.262   69.756   15.610 -16.37725 21.83156 
1 1 1   -9    7    8 o   83.902   8.2885   60.021   11.295   64.168   15.273   55.014   16.782   87.341   10.650   80.463   12.703 6.877777 16.57691 
1 1 1   -9    7    9 o  112.095   8.8746  101.723   13.628   98.021   15.370  115.333   29.471  108.454   8.6315  115.736   15.509 -7.281914 17.74928 
1 1 1   -9    7   10 o   82.064   11.234   56.966   15.136   0.0000   0.0000   56.966   15.136  ?   ?    82.064   11.234      ?      ? 
1 1 1   -9    7   11 o   42.553   10.005   13.341   8.9396   24.169   12.793   3.0100   12.497   51.929   14.467   33.178   13.825 18.75171 20.01072 
1 1 1   -9    7   12 o   30.108   9.1887  -0.0067   8.2864  -0.6117   11.894   0.5639   11.551   29.949   13.009   30.268   12.981 -0.3182430 18.37748 
1 1 1   -9    7   13 o   76.627   10.596   64.146   12.541   27.146   20.653   85.755   15.784   53.454   18.877   99.800   9.6326 -46.34586 21.19263 
1 1 1   -9    7   14 o   51.982   13.590   25.068   11.729   25.068   11.729   0.0000   0.0000   51.982   13.590  ?   ?       ?      ? 
1 1 1   -9    7   15 o   44.982   13.742   18.459   11.084   0.0000   0.0000   18.459   11.084  ?   ?    44.982   13.742      ?      ? 
1 1 1   -9    7   16 o  105.373   5.8957   88.698   9.6972  117.528   17.298   75.485   11.710  116.596   9.0359   94.150   7.5755 22.44602 11.79133 
1 1 1   -9    7   18 o   21.579   9.9661  -5.3288   8.2658  -5.3288   8.2658   0.0000   0.0000   21.579   9.9661  ?   ?       ?      ? 
1 1 1   -9    7   19 o   87.336   6.5660   66.806   9.4101   69.775   13.542   64.034   13.085   89.236   9.2428   85.437   9.3284 3.799805 13.13194 
1 1 1   -9    7   20 o   51.520   12.829   25.680   10.811   25.680   10.811   0.0000   0.0000   51.520   12.829  ?   ?       ?      ? 
1 1 1   -9    8    1 o  113.079   9.3608  108.607   17.215   90.422   23.952  128.037   24.758  103.010   14.162  123.148   12.245 -20.13786 18.72159 
1 1 1   -9    8    2 o  135.134   7.3639  152.131   16.180  159.050   24.886  147.065   21.295  137.619   11.014  132.649   9.7776 4.970490 14.72774 
1 1 1   -9    8    3 o   76.567   11.069   50.934   13.687   39.122   18.687   64.607   20.105   66.023   17.102   87.111   14.057 -21.08769 22.13743 
1 1 1   -9    8    4 o  103.659   8.3115   90.430   14.133   95.729   20.183   85.332   19.796  106.688   11.522  100.630   11.982 6.058365 16.62294 
1 1 1   -9    8    5 o   95.018   8.5753   74.786   13.178   68.967   16.979   83.601   20.898   90.591   11.416   99.444   12.800 -8.853607 17.15067 
1 1 1   -9    8    6 o  136.600   5.9845  154.683   13.203  151.941   17.123  158.702   20.733  135.272   7.7097  137.928   9.1552 -2.656494 11.96900 
1 1 1   -9    8    7 o   88.246   11.075   65.690   16.046   65.690   16.046   0.0000   0.0000   88.246   11.075  ?   ?       ?      ? 
1 1 1   -9    8    8 f   87.962   12.280   63.718   13.710   60.831   15.116   77.110   32.556   85.067   10.823   90.858   22.048 -5.791275 24.56086 
1 1 1   -9    8    9 o  179.442   5.2479  260.626   14.069  250.950   16.595  285.346   26.526  174.136   5.8045  184.747   8.7448 -10.61122 10.49583 
1 1 1   -9    8   10 o  103.448   6.8987   88.848   11.617   81.022   15.258   99.643   17.919   98.177   9.4656  108.718   10.038 -10.54073 13.79746 
1 1 1   -9    8   11 o  117.374   6.1767  110.276   11.452   96.191   14.062  138.020   19.735  107.052   8.0002  127.695   9.4130 -20.64314 12.35350 
1 1 1   -9    8   12 o  103.758   6.5439   87.376   10.748   75.487   13.232  110.432   18.427   94.221   8.5535  113.296   9.9059 -19.07485 13.08778 
1 1 1   -9    8   13 o   48.353   9.7520   20.013   8.6041   10.459   11.521   32.059   12.938   37.553   13.975   59.153   13.605 -21.59990 19.50403 
1 1 1   -9    8   14 o   45.747   10.550   19.864   10.702  -8.4808   21.228   29.522   12.392   35.222   16.159   56.273   13.570 -21.05113 21.10090 
1 1 1   -9    8   15 o   25.155   11.298  -3.0661   9.7176  -3.0661   9.7176   0.0000   0.0000   25.155   11.298  ?   ?       ?      ? 
1 1 1   -9    8   16 o  100.550   8.5677   77.668   10.587   71.844   11.470  111.180   27.514   92.011   7.5925  109.089   15.362 -17.07835 17.13541 
1 1 1   -9    8   17 o   52.128   12.635   25.787   10.702   25.787   10.702   0.0000   0.0000   52.128   12.635  ?   ?       ?      ? 
1 1 1   -9    8   18 o   23.469   7.4770 -10.9040   6.7519 -24.0351   9.0691   5.4249   10.113   16.033   8.0354   30.906   12.612 -14.87275 14.95407 
1 1 1   -9    8   19 o   37.600   9.6007   12.262   7.5387   9.7187   9.8593   15.843   11.698   34.372   12.901   40.827   14.222 -6.455097 19.20145 
1 1 1   -9    9    1 o  152.861   7.6953  194.379   19.135  208.089   29.490  184.409   25.148  157.310   11.418  148.412   10.320 8.898132 15.39061 
1 1 1   -9    9    2 o  147.966   8.9491  182.428   21.741   0.0000   0.0000  182.428   21.741  ?   ?   147.966   8.9491      ?      ? 
1 1 1   -9    9    3 o  154.391   6.8483  192.719   16.787  175.441   20.845  224.607   28.318  145.119   8.7486  163.662   10.538 -18.54330 13.69659 
1 1 1   -9    9    4 o   94.158   9.0926   75.464   14.020   78.034   19.377   72.639   20.312   95.980   12.296   92.336   13.398 3.643806 18.18513 
1 1 1   -9    9    5 o   32.091   14.759 -11.6388   17.863   0.0000   0.0000 -11.6388   17.863  ?   ?    32.091   14.759      ?      ? 
1 1 1   -9    9    7 o   45.420   13.818   6.1236   12.874   6.3082   13.688   4.7076   37.912   36.857   14.804   53.982   23.337 -17.12526 27.63626 
1 1 1   -9    9    8 o   78.494   9.3636   54.969   11.406   69.419   15.821   39.328   16.460   90.789   10.613   66.199   15.429 24.59002 18.72713 
1 1 1   -9    9    9 o  115.742   6.6737  112.075   12.539  107.826   16.412  118.031   19.435  113.313   8.8214  118.171   10.017 -4.857750 13.34741 
1 1 1   -9    9   10 o   98.974   6.8143   82.563   11.005   78.939   14.643   87.265   16.681   96.622   9.2304  101.326   10.027 -4.703133 13.62857 
1 1 1   -9    9   11 o   36.485   9.9802   5.6800   9.2494   17.364   13.505  -4.6437   12.694   44.542   15.294   28.428   12.826 16.11381 19.96048 
1 1 1   -9    9   12 o   44.152   10.246   16.680   8.6820   12.387   11.831   21.689   12.780   39.531   14.252   48.774   14.724 -9.243534 20.49180 
1 1 1   -9    9   13 o  116.096   6.1279  111.859   11.468  132.726   18.497   98.830   14.616  124.434   9.0534  107.758   8.2609 16.67619 12.25588 
1 1 1   -9    9   14 o   91.643   9.0239   72.013   13.578   0.0000   0.0000   72.013   13.578  ?   ?    91.643   9.0239      ?      ? 
1 1 1   -9    9   15 o   83.451   10.642   55.497   11.495   85.642   27.167   48.923   12.686   92.068   18.612   74.834   10.325 17.23454 21.28378 
1 1 1   -9    9   16 o   88.701   8.5322   67.938   12.426   67.938   12.426   0.0000   0.0000   88.701   8.5322  ?   ?       ?      ? 
1 1 1   -9    9   17 o  108.144   5.6434   96.437   9.7269  118.227   16.317   84.425   12.115  116.899   8.5017   99.389   7.4239 17.50935 11.28682 
1 1 1   -9    9   18 o   59.793   8.7760   31.253   8.5067   18.770   10.827   51.386   13.751   44.107   13.600   75.479   11.096 -31.37255 17.55208 
1 1 1   -9    9   19 o   41.985   13.087   16.872   9.9951   16.872   9.9951   0.0000   0.0000   41.985   13.087  ?   ?       ?      ? 
1 1 1   -9   10    1 o   43.345   12.072   3.2139   15.044 -29.9913   24.280   23.905   19.166   33.141   15.840   53.549   18.222 -20.40797 24.14471 
1 1 1   -9   10    2 o   73.674   12.164   49.367   15.453   26.364   22.279   70.692   21.451   56.451   19.629   90.898   14.373 -34.44722 24.32862 
1 1 1   -9   10    4 o  118.968   10.906  119.135   21.302  119.135   21.302   0.0000   0.0000  118.968   10.906  ?   ?       ?      ? 
1 1 1   -9   10    5 o  120.295   13.499   72.691   16.686   60.292   17.339  228.146   61.397   84.142   12.551  156.447   23.902 -72.30470 26.99703 
1 1 1   -9   10    6 o  105.995   7.9033   94.893   13.660   94.713   18.283   95.121   20.550  106.057   10.500  105.932   11.816 0.1247711 15.80653 
1 1 1   -9   10    7 o   82.937   9.9452   51.070   12.335   34.563   14.594   92.360   23.081   62.125   14.561  103.750   13.550 -41.62508 19.89033 
1 1 1   -9   10    8 o   28.270   12.930  -7.6331   13.453  -7.6331   13.453   0.0000   0.0000   28.270   12.930  ?   ?       ?      ? 
1 1 1   -9   10    9 o  188.307   6.3083  252.280   13.497  236.337   14.374  371.060   39.234  168.864   5.1844  207.750   11.502 -38.88585 12.61657 
1 1 1   -9   10   10 o   83.747   8.1398   60.983   11.130   57.197   14.827   65.871   16.848   80.953   11.155   86.542   11.857 -5.588951 16.27964 
1 1 1   -9   10   11 o   66.621   9.5877   40.079   10.107   36.304   13.676   44.622   15.002   63.088   13.603   70.154   13.515 -7.065868 19.17538 
1 1 1   -9   10   12 o   26.512   8.4976  -6.2711   8.2917   0.4826   11.212 -14.4249   12.319   29.357   12.691   23.667   11.304 5.689638 16.99525 
1 1 1   -9   10   13 o   47.996   9.8524   21.214   8.7155   29.850   12.140   12.030   12.520   56.778   13.263   39.214   14.573 17.56440 19.70486 
1 1 1   -9   10   14 o   76.834   9.9101   51.526   12.502   51.526   12.502   0.0000   0.0000   76.834   9.9101  ?   ?       ?      ? 
1 1 1   -9   10   15 o   27.960   12.520  -2.7046   11.843   0.0000   0.0000  -2.7046   11.843  ?   ?    27.960   12.520      ?      ? 
1 1 1   -9   10   16 o   79.042   9.8859   54.902   12.830   54.902   12.830   0.0000   0.0000   79.042   9.8859  ?   ?       ?      ? 
1 1 1   -9   10   17 o  117.683   6.5841  116.620   11.680  136.363   21.868  108.741   13.815  122.912   10.836  112.454   7.4823 10.45794 13.16829 
1 1 1   -9   10   18 o   52.442   9.3448   26.838   8.0217   28.663   10.550   24.336   12.350   55.203   11.984   49.682   14.342 5.521179 18.68953 
1 1 1   -9   11    1 o   73.601   10.032   43.044   7.8085   41.722   8.2859   53.534   23.341   70.880   7.1200   76.323   18.759 -5.442932 20.06479 
1 1 1   -9   11    3 o   72.570   14.889   54.602   19.560   66.318   22.176   13.527   41.519   86.117   16.280   59.024   24.934 27.09278 29.77872 
1 1 1   -9   11    4 o  143.740   11.040  180.328   20.943  181.051   23.559  177.603   45.723  146.840   9.7720  140.641   19.801 6.199295 22.08099 
1 1 1   -9   11    5 o   43.271   11.052   3.9247   12.481 -20.1450   17.141   31.086   18.209   28.163   13.419   58.379   17.564 -30.21582 22.10375 
1 1 1   -9   11    6 o   86.730   11.030   68.717   14.915   40.526   20.501  100.417   21.739   65.545   18.333  107.915   12.269 -42.37015 22.05946 
1 1 1   -9   11    7 o   40.592   11.204   10.344   10.949   14.421   14.314   4.5940   16.998   42.949   15.646   38.234   16.042 4.715359 22.40896 
1 1 1   -9   11    8 o   94.147   8.6145   77.132   13.283   75.092   19.297   78.969   18.312   92.749   12.672   95.545   11.673 -2.796570 17.22909 
1 1 1   -9   11    9 o   39.695   15.736   10.278   15.262   0.0000   0.0000   10.278   15.262  ?   ?    39.695   15.736      ?      ? 
1 1 1   -9   11   10 o  122.676   6.1225  125.440   12.094  116.726   15.443  139.263   19.450  117.558   8.0009  127.794   9.2697 -10.23602 12.24507 
1 1 1   -9   11   11 o   29.472   13.212  -3.4420   13.224   0.0000   0.0000  -3.4420   13.224  ?   ?    29.472   13.212      ?      ? 
1 1 1   -9   11   12 o   48.436   10.492   21.508   9.1829   17.259   12.401   26.667   13.664   43.838   14.659   53.033   15.014 -9.194645 20.98313 
1 1 1   -9   11   13 o   58.956   9.4358   32.485   9.4705   48.010   13.717   18.342   13.092   73.465   11.372   44.447   15.060 29.01808 18.87163 
1 1 1   -9   11   14 o   69.438   20.615   52.322   25.208   0.0000   0.0000   52.322   25.208  ?   ?    69.438   20.615      ?      ? 
1 1 1   -9   11   15 o   79.209   9.6033   54.949   12.489   54.949   12.489   0.0000   0.0000   79.209   9.6033  ?   ?       ?      ? 
1 1 1   -9   11   16 o   87.937   10.125   69.132   14.619   0.0000   0.0000   69.132   14.619  ?   ?    87.937   10.125      ?      ? 
1 1 1   -9   11   17 o   26.504   8.3489  -2.5803   7.0297  -6.0955   8.6946   4.0551   11.945   21.607   10.062   31.400   13.326 -9.792578 16.69785 
1 1 1   -9   11   18 o  111.416   10.505  128.492   16.990   78.005   24.443  175.684   23.632   83.777   18.284  139.055   10.351 -55.27850 21.01037 
1 1 1   -9   12    1 o   58.181   7.1104   28.271   6.7923   28.271   6.7923   0.0000   0.0000   58.181   7.1104  ?   ?       ?      ? 
1 1 1   -9   12    2 o  160.232   10.095  218.145   26.557  218.145   26.557   0.0000   0.0000  160.232   10.095  ?   ?       ?      ? 
1 1 1   -9   12    3 o   31.208   14.894 -24.1041   21.298 -24.1041   21.298   0.0000   0.0000   31.208   14.894  ?   ?       ?      ? 
1 1 1   -9   12    4 o  112.472   13.978  117.302   19.301  116.111   21.374  122.565   44.936  116.366   11.187  108.577   25.620 7.789391 27.95593 
1 1 1   -9   12    5 f  181.922   6.3375  278.431   18.867  294.628   28.099  265.134   25.460  186.595   9.1716  177.248   8.7486 9.347382 12.67505 
1 1 1   -9   12    6 o   83.719   12.772   61.687   17.557   61.687   17.557   0.0000   0.0000   83.719   12.772  ?   ?       ?      ? 
1 1 1   -9   12    7 o   58.605   18.023   33.775   19.030   33.775   19.030   0.0000   0.0000   58.605   18.023  ?   ?       ?      ? 
1 1 1   -9   12    8 o   38.642   11.128   3.9796   11.942   16.968   16.940  -8.8535   16.838   45.894   16.972   31.389   14.397 14.50483 22.25628 
1 1 1   -9   12    9 o  143.506   7.3860  168.866   14.728  160.579   16.685  198.106   31.341  137.917   7.3682  149.094   12.803 -11.17667 14.77191 
1 1 1   -9   12   10 o   63.973   10.191   39.369   10.660   47.175   14.025   28.688   16.405   73.307   11.653   54.639   16.723 18.66810 20.38223 
1 1 1   -9   12   11 o   78.917   8.8634   53.931   11.059   49.298   13.675   62.688   18.799   74.874   11.124   82.959   13.802 -8.084877 17.72672 
1 1 1   -9   12   12 o   80.353   8.5380   55.443   10.977   47.552   13.760   69.254   18.203   73.156   11.456   87.550   12.663 -14.39317 17.07602 
1 1 1   -9   12   13 o   85.191   12.390   59.925   12.373   54.684   13.305   93.427   33.641   78.991   10.259   91.390   22.556 -12.39945 24.77987 
1 1 1   -9   12   14 o   67.939   8.7327   42.817   9.4667   48.134   13.278   37.319   13.501   73.406   11.017   62.471   13.553 10.93490 17.46536 
1 1 1   -9   12   15 o  100.302   6.2896   87.616   10.166   85.260   13.114   91.162   16.091   99.198   8.0518  101.406   9.6646 -2.208611 12.57915 
1 1 1   -9   12   16 o  115.276   5.6292  113.240   10.537  130.264   16.460  101.418   13.717  122.292   8.1976  108.260   7.7170 14.03187 11.25848 
1 1 1   -9   12   17 o   39.816   9.9304   15.030   8.0568   16.564   10.121   12.378   13.311   41.369   13.205   38.263   14.835 3.105915 19.86077 
1 1 1   -9   13    1 o   96.333   7.2102   78.264   11.404   78.264   11.404   0.0000   0.0000   96.333   7.2102  ?   ?       ?      ? 
1 1 1   -9   13    2 o  117.011   7.3275  123.885   12.865  133.832   15.776  104.134   22.229  125.763   7.6400  108.259   12.506 17.50452 14.65503 
1 1 1   -9   13    3 o   83.511   17.006   67.415   22.525   0.0000   0.0000   67.415   22.525  ?   ?    83.511   17.006      ?      ? 
1 1 1   -9   13    4 o   28.720   9.7330 -23.8978   13.179 -12.8094   19.276 -33.6315   18.060   32.195   14.989   25.244   12.420 6.950918 19.46602 
1 1 1   -9   13    5 o   99.003   13.828   86.827   22.477   0.0000   0.0000   86.827   22.477  ?   ?    99.003   13.828      ?      ? 
1 1 1   -9   13    6 o   91.405   15.469   96.794   23.872  116.396   28.619   51.972   43.277  113.093   15.413   69.716   26.826 43.37740 30.93864 
1 1 1   -9   13    7 o  124.759   8.1055  126.602   14.636  116.154   16.813  159.288   29.737  116.595   8.7828  132.923   13.626 -16.32779 16.21110 
1 1 1   -9   13    8 o   96.863   10.130   62.154   13.108   46.117   14.405  139.324   31.600   71.124   12.807  122.602   15.698 -51.47819 20.25945 
1 1 1   -9   13    9 o   66.400   11.173   36.801   11.634   24.951   14.008   63.154   20.889   51.402   15.392   81.399   16.200 -29.99700 22.34631 
1 1 1   -9   13   10 o  117.923   7.8802  118.319   14.543  140.267   25.398  107.613   17.739  124.683   12.407  111.162   9.7192 13.52007 15.76042 
1 1 1   -9   13   11 o   44.977   10.872   18.125   10.312   25.851   13.621   7.7515   15.783   51.931   15.082   38.022   15.663 13.90897 21.74362 
1 1 1   -9   13   12 o   41.097   14.682   15.021   12.529   15.021   12.529   0.0000   0.0000   41.097   14.682  ?   ?       ?      ? 
1 1 1   -9   13   13 o   58.556   10.704   32.126   10.006   27.248   12.352   41.437   17.065   53.012   13.988   64.100   16.206 -11.08786 21.40794 
1 1 1   -9   13   14 o   51.656   10.334   24.899   9.1228   17.551   11.491   37.423   15.003   42.566   14.106   60.746   15.106 -18.17978 20.66855 
1 1 1   -9   13   15 o   29.973   9.0457   2.5233   8.0740   6.9401   10.186  -4.9424   13.243   32.097   12.814   27.849   12.771 4.247181 18.09138 
1 1 1   -9   13   16 o   33.629   9.5574   7.5465   7.8234   7.5025   9.7234   7.6274   13.175   32.323   12.638   34.934   14.341 -2.610268 19.11475 
1 1 1   -9   14    1 o   87.109   9.3515   74.087   9.6679   77.651   10.792   59.597   21.757   96.094   6.8401   78.124   17.407 17.96989 18.70294 
1 1 1   -9   14    2 o   76.314   12.879   54.208   17.790   23.701   23.509   95.092   27.214   51.884   19.818  100.744   16.453 -48.86013 25.75719 
1 1 1   -9   14    3 o  107.026   12.411   89.662   19.413   58.621   22.562  178.156   38.095   76.797   18.176  137.255   16.904 -60.45789 24.82185 
1 1 1   -9   14    4 o   82.044   11.940   65.234   15.546   64.973   21.855   65.502   22.119   81.927   16.811   82.161   16.959 -0.2340851 23.87947 
1 1 1   -9   14    5 o   55.817   13.121   7.3363   15.367   71.476   30.441 -14.5978   17.802   81.701   22.141   29.933   14.086 51.76725 26.24212 
1 1 1   -9   14    6 o   52.800   12.415   26.050   12.838   32.642   18.046   19.295   18.268   57.993   17.494   47.607   17.621 10.38573 24.83043 
1 1 1   -9   14    7 o   85.711   9.6855   66.716   13.034   65.086   16.785   69.191   20.687   85.766   11.919   85.655   15.270 0.1114349 19.37102 
1 1 1   -9   14    8 o   33.254   9.9931  -1.5790   10.894   12.545   14.001 -23.2454   17.342   39.916   15.283   26.592   12.880 13.32335 19.98621 
1 1 1   -9   14    9 o   27.789   9.1192  -8.8604   9.9103  -8.1175   13.274  -9.7958   14.896   27.206   12.587   28.372   13.198 -1.166386 18.23831 
1 1 1   -9   14   10 o   56.183   11.298   29.155   10.702   22.669   13.407   40.546   17.767   48.647   15.156   63.720   16.759 -15.07261 22.59556 
1 1 1   -9   14   11 o   55.081   15.712   20.756   13.262   17.105   13.807   64.300   47.684   43.037   15.409   67.124   27.388 -24.08651 31.42473 
1 1 1   -9   14   12 o   45.514   15.413   19.897   13.712   19.897   13.712   0.0000   0.0000   45.514   15.413  ?   ?       ?      ? 
1 1 1   -9   14   13 o   49.848   10.955   23.350   9.8322   16.328   12.350   35.503   16.248   41.490   14.603   58.207   16.335 -16.71613 21.91076 
1 1 1   -9   14   14 o   70.832   10.268   49.121   11.261   45.416   14.234   55.320   18.411   68.398   13.152   73.266   15.772 -4.867760 20.53595 
1 1 1   -9   14   15 o   40.848   16.227   14.230   16.263   0.0000   0.0000   14.230   16.263  ?   ?    40.848   16.227      ?      ? 
1 1 1   -9   15    1 f   71.198   10.263   48.830   7.8197   49.446   8.3436   44.379   22.422   76.685   6.6268   65.712   19.427 10.97298 20.52624 
1 1 1   -9   15    2 o   77.906   9.9792   66.765   9.5304   74.378   10.749   38.774   20.610   93.929   6.9697   61.884   18.702 32.04433 19.95842 
1 1 1   -9   15    3 f   75.808   9.9456   64.440   10.145   76.317   11.871   32.256   19.540   94.846   7.6230   56.771   18.373 38.07467 19.89122 
1 1 1   -9   15    4 o   97.592   14.529   88.252   23.280   0.0000   0.0000   88.252   23.280  ?   ?    97.592   14.529      ?      ? 
1 1 1   -9   15    5 o   92.616   10.192   80.008   15.462   83.326   21.540   76.481   22.209   95.056   13.802   90.176   15.000 4.880806 20.38348 
1 1 1   -9   15    6 o   99.701   7.4701   93.218   11.057  105.680   13.728   70.212   18.652  111.480   7.5004   87.923   12.921 23.55687 14.94017 
1 1 1   -9   15    7 o   69.165   10.947   45.535   12.601   61.806   18.288   30.827   17.387   82.502   13.501   55.828   17.237 26.67446 21.89498 
1 1 1   -9   15    9 o   73.930   9.9180   52.425   11.568   52.966   15.809   51.802   16.972   74.836   13.356   73.023   14.665 1.812569 19.83595 
1 1 1   -9   15   10 o   45.282   12.275   18.571   14.175   28.165   14.807 -86.6711   49.039   53.056   15.811   37.508   18.782 15.54816 24.55049 
1 1 1   -9   15   11 o   21.597   10.735 -31.4959   14.800   0.0000   0.0000 -31.4959   14.800  ?   ?    21.597   10.735      ?      ? 
1 1 1   -9   15   12 o   52.385   11.234   26.118   10.594   17.952   13.623   38.611   16.851   43.525   15.335   61.244   16.421 -17.71917 22.46828 
1 1 1   -9   15   13 o   38.686   10.550   11.195   10.169   19.331   13.554   0.7165   15.382   44.552   15.320   32.820   14.507 11.73146 21.09908 
1 1 1   -9   15   14 o   39.102   14.160   14.408   11.697   14.408   11.697   0.0000   0.0000   39.102   14.160  ?   ?       ?      ? 
1 1 1   -9   16    1 o   46.927   10.815   13.544   5.2884   12.442   5.4423   32.187   22.390   37.351   8.9842   56.502   19.676 -19.15149 21.62977 
1 1 1   -9   16    2 o  158.785   11.606  223.296   30.259   0.0000   0.0000  223.296   30.259  ?   ?   158.785   11.606      ?      ? 
1 1 1   -9   16    3 o  134.791   12.228  162.366   27.061   0.0000   0.0000  162.366   27.061  ?   ?   134.791   12.228      ?      ? 
1 1 1   -9   16    4 o   61.343   10.255   25.410   6.1363   23.344   6.3746   51.506   22.655   52.441   7.4036   70.244   19.127 -17.80318 20.51018 
1 1 1   -9   16    5 o   41.931   11.551  -3.8956   14.651   35.462   21.400 -38.6131   20.099   58.055   19.251   25.806   12.772 32.24931 23.10248 
1 1 1   -9   16    6 o   40.667   8.8789   16.070   5.1551   17.246   5.3414   0.1023   19.689   44.989   7.2313   36.345   16.219 8.643604 17.75788 
1 1 1   -9   16    7 o   95.163   9.6487   84.638   14.975   85.919   20.219   83.081   22.287   96.701   12.735   93.625   14.499 3.075615 19.29732 
1 1 1   -9   16    8 o   84.908   12.666   66.074   17.658   66.074   17.658   0.0000   0.0000   84.908   12.666  ?   ?       ?      ? 
1 1 1   -9   16    9 o   92.555   16.731   65.908   15.285   57.465   15.848  178.353   57.837   78.923   12.230  106.186   31.147 -27.26347 33.46245 
1 1 1   -9   16   10 o   45.386   20.036   11.162   29.248   11.162   29.248   0.0000   0.0000   45.386   20.036  ?   ?       ?      ? 
1 1 1   -9   16   11 o   41.383   11.993   11.236   15.078 -29.0081   29.644   25.280   17.512   33.985   16.547   48.782   17.366 -14.79785 23.98692 
1 1 1   -9   17    1 o   22.442   8.0830  -1.2704   2.8255  -0.8964   2.8472 -25.4963   22.916   13.988   6.2094   30.897   14.926 -16.90878 16.16603 
1 1 1   -9   17    2 o   63.869   13.159   37.542   19.721 -12.1020   28.155   85.353   27.631   38.074   17.853   89.665   19.337 -51.59031 26.31822 
1 1 1   -9   17    3 o   91.042   13.060   86.511   18.763   82.144   27.905   90.114   25.348   87.283   19.913   94.801   16.905 -7.518890 26.12091 
1 1 1   -9   17    4 o  112.305   7.8004  110.020   10.395  108.861   11.326  116.212   26.183  113.647   6.0699  110.962   14.371 2.684738 15.60075 
1 1 1   -9   17    5 o   48.209   18.572   22.115   20.762   0.0000   0.0000   22.115   20.762  ?   ?    48.209   18.572      ?      ? 
1 1 1   -9   17    6 o   37.655   16.686   3.1660   20.471   0.0000   0.0000   3.1660   20.471  ?   ?    37.655   16.686      ?      ? 
1 1 1   -9   17    7 o   63.302   10.159   21.774   5.4452   19.290   5.5861   69.182   24.400   47.432   7.1728   79.171   19.011 -31.73828 20.31878 
1 1 1   -9   17    8 o   80.265   6.0571   54.427   7.9822   54.427   7.9822   0.0000   0.0000   80.265   6.0571  ?   ?       ?      ? 
1 1 1   -9   17    9 o   26.344   7.8948   4.1479   3.2117   4.7612   3.2608 -15.7447   18.572   23.575   7.4924   29.114   13.899 -5.539907 15.78951 
1 1 1   -9   17   10 o  116.386   10.485  120.412   20.036   0.0000   0.0000  120.412   20.036  ?   ?   116.386   10.485      ?      ? 
1 1 1   -9   18    1 o   91.444   10.370   66.628   9.1190   63.120   9.5696  101.270   30.073   86.150   6.7655   96.739   19.605 -10.58911 20.73949 
1 1 1   -9   18    2 o   63.747   10.232   50.226   9.2674   56.363   10.125   18.547   23.005   81.039   7.6099   46.454   18.996 34.58525 20.46380 
1 1 1   -9   18    3 o   82.610   10.490   62.467   8.7072   61.385   9.2366   71.101   26.094   85.029   6.6161   80.191   19.910 4.838570 20.98088 
1 1 1   -9   18    4 o   18.235   7.4728  -4.2579   1.4069  -4.1776   1.4098 -23.8848   22.028   6.2325   3.1298   30.238   14.614 -24.00588 14.94553 
1 1 1   -9   18    5 o   28.035   8.7620   3.8045   3.6916   4.2649   3.7444 -12.1483   22.042   23.089   8.0460   32.982   15.568 -9.893187 17.52395 
1 1 1   -9   18    6 o   79.321   10.217   56.680   7.8017   55.406   8.2181   68.301   24.826   80.794   6.1951   77.847   19.473 2.947647 20.43467 
1 1 1   -9   18    7 o   49.203   7.5268   20.707   6.0805   20.707   6.0805   0.0000   0.0000   49.203   7.5268  ?   ?       ?      ? 
1 1 1   -9   18    8 o   63.415   19.398   46.648   22.077   0.0000   0.0000   46.648   22.077  ?   ?    63.415   19.398      ?      ? 
1 1 1   -9   19    1 o   36.604   11.157   4.4991   4.2850   3.9844   4.3385   24.963   27.358   23.337   8.5970   49.872   20.591 -26.53489 22.31359 
1 1 1   -9   19    2 o   70.995   11.570   51.346   8.7032   51.256   9.1603   52.178   27.898   77.288   7.2187   64.702   21.985 12.58672 23.13942 
1 1 1   -9   19    3 o   43.945   13.425   8.4418   20.162 -30.6742   33.583   30.488   25.212   35.961   17.532   51.928   20.337 -15.96646 26.85069 
1 1 1   -9   19    4 o  112.410   8.3427  123.733   12.201  129.288   13.898  105.059   25.480  122.663   6.9006  102.156   15.192 20.50735 16.68533 
1 1 1   -8    0    2 o   58.289   13.285   35.635   15.877   35.635   15.877   35.635   15.877   58.289   18.788   58.289   18.788 0.000000 0.000000 
1 1 1   -8    0    3 o  332.428   5.7572  910.895   44.378  910.895   44.378  910.895   44.378  332.428   8.1419  332.428   8.1419 -0.000000 0.000000 
1 1 1   -8    0    4 o  430.167   6.7171  1526.23   67.018  1526.23   67.018  1526.23   67.018  430.167   9.4994  430.167   9.4994 0.000000 0.000000 
1 1 1   -8    0    5 o  140.381   5.3067  163.521   17.185  163.521   17.185  163.521   17.185  140.381   7.5049  140.381   7.5049 0.000000 0.000000 
1 1 1   -8    0    6 o   29.387   11.409   9.9725   11.212   9.9725   11.212   9.9725   11.212   29.387   16.135   29.387   16.135 0.000000 0.000000 
1 1 1   -8    0    7 o  146.288   4.8929  177.215   16.535  177.215   16.535  177.215   16.535  146.288   6.9196  146.288   6.9196 0.000000 0.000000 
1 1 1   -8    0    8 o   27.076   12.168   2.0018   16.704   2.0018   16.704   2.0018   16.704   27.076   17.208   27.076   17.208 -0.000000 0.000000 
1 1 1   -8    0   10 o  171.574   4.1442  243.005   16.466  243.005   16.466  243.005   16.466  171.574   5.8608  171.574   5.8608 0.000000 0.000000 
1 1 1   -8    0   11 o  197.861   3.9776  322.808   18.241  322.808   18.241  322.808   18.241  197.861   5.6252  197.861   5.6252 0.000000 0.000000 
1 1 1   -8    0   12 o   51.490   13.838   30.188   15.554   30.188   15.554   30.188   15.554   51.490   19.570   51.490   19.570 0.000000 0.000000 
1 1 1   -8    0   13 o   45.768   11.512   23.033   11.150   23.033   11.150   23.033   11.150   45.768   16.281   45.768   16.281 -0.000000 0.000000 
1 1 1   -8    0   14 o  119.996   5.0629  120.091   13.992  120.091   13.992  120.091   13.992  119.996   7.1600  119.996   7.1600 0.000000 0.000000 
1 1 1   -8    0   15 o  119.880   4.8560  119.822   13.416  119.822   13.416  119.822   13.416  119.880   6.8675  119.880   6.8675 0.000000 0.000000 
1 1 1   -8    0   16 o  148.115   4.5049  182.406   15.428  182.406   15.428  182.406   15.428  148.115   6.3709  148.115   6.3709 0.000000 0.000000 
1 1 1   -8    0   17 o  115.013   8.5037  115.189   22.141  115.189   22.141  115.189   22.141  115.013   12.026  115.013   12.026 -0.000000 0.000000 
1 1 1   -8    0   18 o  165.410   3.4231  226.517   13.122  226.517   13.122  226.517   13.122  165.410   4.8410  165.410   4.8410 0.000000 0.000000 
1 1 1   -8    0   20 o  152.724   3.2554  193.466   11.521  193.466   11.521  193.466   11.521  152.724   4.6039  152.724   4.6039 -0.000000 0.000000 
1 1 1   -8    0   21 o   13.871   6.8443  -7.0248   8.0314  -7.0248   8.0314  -7.0248   8.0314   13.871   9.6793   13.871   9.6793 -0.000000 0.000000 
1 1 1   -8    0   22 o   88.342   6.4056   68.134   12.823   68.134   12.823   68.134   12.823   88.342   9.0589   88.342   9.0589 -0.000000 0.000000 
1 1 1   -8    1    1 o  395.741   6.7839  1293.27   44.066  1319.17   63.253  1268.84   61.426  399.577   9.6415  391.906   9.5462 7.671722 13.56790 
1 1 1   -8    1    2 o  261.862   5.0333  564.748   21.638  576.420   30.885  553.497   30.323  264.520   7.1113  259.205   7.1251 5.314636 10.06668 
1 1 1   -8    1    3 o  251.201   5.1358  513.425   20.775  552.164   33.260  488.645   26.602  258.800   7.8275  243.602   6.6511 15.19797 10.27169 
1 1 1   -8    1    4 o  199.493   4.3217  326.924   14.057  322.006   18.742  333.251   21.255  197.810   5.7706  201.175   6.4350 -3.364761 8.643416 
1 1 1   -8    1    5 o  186.577   4.0870  285.899   12.394  291.027   18.996  282.098   16.354  187.997   6.1542  185.157   5.3795 2.839966 8.173930 
1 1 1   -8    1    6 o   74.900   7.1981   46.356   8.7942   53.929   12.758   39.500   12.139   80.751   9.6226   69.049   10.708 11.70207 14.39611 
1 1 1   -8    1    7 o  159.667   5.1361  211.514   13.316  219.973   17.782  200.713   20.093  163.385   6.6286  155.950   7.8474 7.434387 10.27225 
1 1 1   -8    1    8 o  283.830   5.9549  641.044   24.610  718.206   48.693  614.572   28.521  294.518   10.070  273.142   6.3596 21.37537 11.90981 
1 1 1   -8    1    9 o  210.829   5.4584  339.480   16.226  315.904   18.390  422.339   34.476  195.838   5.7194  225.820   9.2987 -29.98175 10.91681 
1 1 1   -8    1   10 o  210.558   6.3099  360.343   17.529  379.592   39.380  355.587   19.575  213.407   11.239  207.708   5.7400 5.698776 12.61986 
1 1 1   -8    1   11 o  254.333   5.2515  534.799   21.691  535.268   33.212  534.451   28.644  254.296   7.9546  254.370   6.8584 -0.7429504E-01 10.50299 
1 1 1   -8    1   13 o   45.467   15.245   16.938   13.413   0.0000   0.0000   16.938   13.413  ?   ?    45.467   15.245      ?      ? 
1 1 1   -8    1   14 o  126.407   4.9512  120.502   8.8324  156.927   18.897  110.320   9.9908  137.232   8.3869  115.582   5.2647 21.64964 9.902385 
1 1 1   -8    1   15 o   71.497   9.2335   42.890   10.839   0.0000   0.0000   42.890   10.839  ?   ?    71.497   9.2335      ?      ? 
1 1 1   -8    1   16 o  114.425   4.8658  108.585   9.0810  115.787   13.813  103.102   12.052  117.666   7.1498  111.185   6.6017 6.481567 9.731557 
1 1 1   -8    1   17 o   89.057   5.4512   66.060   7.9267   73.122   12.005   60.601   10.555   93.197   7.8452   84.916   7.5706 8.280632 10.90234 
1 1 1   -8    1   18 o   26.467   8.7394  -9.2516   6.9801   1.2876   16.143 -11.6750   7.7411   35.005   15.180   17.928   8.6643 17.07724 17.47887 
1 1 1   -8    1   19 o   20.820   9.7629  -7.4546   8.4218  -7.4546   8.4218   0.0000   0.0000   20.820   9.7629  ?   ?       ?      ? 
1 1 1   -8    1   20 o  125.065   5.0856  133.020   10.430  142.388   15.074  124.415   14.447  129.342   7.0981  120.789   7.2849 8.552689 10.17119 
1 1 1   -8    1   21 o   32.997   12.415   8.6483   9.1403   0.0000   0.0000   8.6483   9.1403  ?   ?    32.997   12.415      ?      ? 
1 1 1   -8    2    1 o   89.787   8.8358   66.334   12.971   74.095   19.402   60.061   17.442   94.496   12.505   85.078   12.486 9.417061 17.67169 
1 1 1   -8    2    2 o  332.521   6.0011  908.581   32.288  891.277   42.038  933.475   50.421  328.806   7.7870  336.235   9.1334 -7.428925 12.00229 
1 1 1   -8    2    3 o  110.154   6.1935   93.988   10.664  120.688   18.923   81.562   12.909  120.855   9.5363   99.453   7.9055 21.40247 12.38703 
1 1 1   -8    2    4 o  171.947   4.7016  240.300   12.754  255.127   21.503  232.253   15.841  175.909   7.4451  167.984   5.7436 7.924759 9.403152 
1 1 1   -8    2    5 o  315.607   6.8150  818.209   32.947  808.352   39.852  839.491   58.559  313.038   7.7539  318.176   11.209 -5.138123 13.62994 
1 1 1   -8    2    6 o  227.029   7.3031  401.887   18.144  393.805   19.338  461.356   52.454  218.762   5.3839  235.296   13.578 -16.53435 14.60621 
1 1 1   -8    2    7 o  129.737   4.9744  138.288   10.540  134.395   14.109  143.204   15.854  127.702   6.7290  131.773   7.3279 -4.071114 9.948749 
1 1 1   -8    2    8 o  270.002   4.8516  600.944   21.506  592.133   30.301  609.890   30.530  268.004   6.8861  272.001   6.8362 -3.997009 9.703228 
1 1 1   -8    2    9 o   59.306   10.163   30.712   11.750   52.672   15.681   2.5965   17.743   79.511   12.012   39.101   16.397 40.41060 20.32625 
1 1 1   -8    2   10 o   39.688   17.086  -0.6575   20.154  -0.6575   20.154   0.0000   0.0000   39.688   17.086  ?   ?       ?      ? 
1 1 1   -8    2   11 o  134.418   6.8089  154.117   14.436  134.920   23.064  166.482   18.511  127.078   11.054  141.758   7.9530 -14.67941 13.61776 
1 1 1   -8    2   12 o  209.015   4.6060  351.969   14.137  340.756   16.502  382.900   27.407  203.272   4.9444  214.758   7.7726 -11.48639 9.211933 
1 1 1   -8    2   13 o   80.207   7.6205   51.103   9.4983   63.570   17.010   45.454   11.450   86.698   11.949   73.716   9.4602 12.98201 15.24091 
1 1 1   -8    2   14 o  219.549   5.3882  398.411   17.643  394.873   20.922  407.121   32.825  218.469   5.8327  220.629   9.0616 -2.160019 10.77648 
1 1 1   -8    2   15 o  105.092   5.4863   92.281   9.4621   88.856   13.345   95.743   13.418  103.101   7.8836  107.082   7.6319 -3.980850 10.97255 
1 1 1   -8    2   16 o   34.829   8.9266   9.1008   6.6275   10.929   9.0243   6.9601   9.7650   36.534   12.503   33.124   12.744 3.409420 17.85315 
1 1 1   -8    2   18 o  139.619   5.0934  163.111   11.625  154.003   15.583  174.539   17.456  135.341   7.0128  143.896   7.3884 -8.555252 10.18671 
1 1 1   -8    2   19 o   63.240   9.6347   44.784   10.123   14.775   17.630   59.547   12.365   43.402   17.004   83.078   9.0652 -39.67641 19.26945 
1 1 1   -8    2   20 o   52.876   11.253   25.859   9.4694   0.0000   0.0000   25.859   9.4694  ?   ?    52.876   11.253      ?      ? 
1 1 1   -8    2   21 o   93.658   6.5712   76.731   9.8050   74.569   12.396   80.344   16.025   92.669   8.1473   94.647   10.312 -1.978256 13.14232 
1 1 1   -8    2   22 o   74.993   10.821   48.552   10.059   45.065   10.987   66.608   25.005   71.769   9.3242   78.217   19.530 -6.448128 21.64188 
1 1 1   -8    3    1 o  236.238   6.5922  461.415   25.519  498.528   36.304  425.169   35.877  245.686   8.9998  226.791   9.6351 18.89526 13.18450 
1 1 1   -8    3    2 o  106.932   12.428  112.130   16.629  123.564   18.976   74.301   34.516  122.274   9.4522   91.589   22.989 30.68552 24.85602 
1 1 1   -8    3    3 o  223.621   6.1469  412.612   19.618  412.254   22.700  413.670   38.998  223.757   6.1789  223.485   10.628 0.2716827 12.29372 
1 1 1   -8    3    4 o  130.707   7.4942  144.004   14.095  146.818   16.470  136.302   27.247  133.427   7.5183  127.986   12.966 5.440994 14.98833 
1 1 1   -8    3    5 o  212.542   4.8023  362.247   15.253  396.306   28.774  348.937   17.988  219.152   7.9967  205.932   5.3201 13.21991 9.604678 
1 1 1   -8    3    6 o  124.078   5.3789  126.346   10.912  134.082   16.355  120.137   14.651  127.467   7.8146  120.690   7.3935 6.777504 10.75783 
1 1 1   -8    3    7 o  192.992   4.3743  306.366   13.783  310.236   20.675  303.270   18.490  194.056   6.4890  191.927   5.8678 2.129410 8.748566 
1 1 1   -8    3    8 o   50.918   7.4515   10.026   9.1108 -21.8923   11.989   53.658   14.017   21.438   10.457   80.398   10.619 -58.95993 14.90297 
1 1 1   -8    3    9 o  149.170   6.5258  182.354   14.348  188.978   27.330  179.834   16.858  150.722   11.044  147.617   6.9554 3.105133 13.05157 
1 1 1   -8    3   10 o  119.781   5.9905  118.742   11.760  109.594   16.485  128.223   16.782  115.053   8.7265  124.509   8.2092 -9.455406 11.98093 
1 1 1   -8    3   11 o   92.675   7.8451   73.318   11.469   77.510   14.606   66.576   18.523   96.485   9.2199   88.865   12.696 7.619766 15.69020 
1 1 1   -8    3   12 o  127.637   7.5402  125.902   12.245  154.118   29.801  120.170   13.431  134.794   13.465  120.480   6.7899 14.31395 15.08041 
1 1 1   -8    3   13 o   82.354   6.3769   56.621   8.6165   59.484   12.425   53.970   11.959   84.364   8.9705   80.344   9.0658 4.020271 12.75374 
1 1 1   -8    3   14 f  244.053   4.4899  494.236   17.934  486.665   26.316  500.801   24.506  242.204   6.6176  245.901   6.0699 -3.696289 8.979772 
1 1 1   -8    3   15 o  114.168   9.1153  109.911   17.087  109.911   17.087   0.0000   0.0000  114.168   9.1153  ?   ?       ?      ? 
1 1 1   -8    3   16 o   78.573   8.1398   52.207   10.501   52.207   10.501   0.0000   0.0000   78.573   8.1398  ?   ?       ?      ? 
1 1 1   -8    3   17 o  103.009   5.2220   88.772   8.7729   84.204   11.639   94.780   13.349  100.068   7.0843  105.949   7.6739 -5.881126 10.44398 
1 1 1   -8    3   18 o   75.295   6.1583   44.653   7.3175   34.025   9.0171   65.151   12.523   63.178   8.6928   87.412   8.7255 -24.23357 12.31661 
1 1 1   -8    3   19 o   75.855   6.1173   49.386   7.6044   51.728   10.630   46.932   10.883   77.819   8.3198   73.891   8.9704 3.928635 12.23466 
1 1 1   -8    3   20 f   52.441   8.0732   24.646   6.7382   18.549   8.7860   33.355   10.500   44.486   11.826   60.395   10.994 -15.90913 16.14649 
1 1 1   -8    3   21 o  116.368   7.8202  112.957   10.717  108.744   11.590  137.803   28.145  113.232   6.2342  119.505   14.344 -6.272232 15.64045 
1 1 1   -8    3   22 o   75.536   11.580   51.217   11.221   67.730   27.004   47.772   12.336   77.604   20.780   73.467   10.227 4.137070 23.15983 
1 1 1   -8    4    1 o   98.494   13.808  100.055   18.036  113.557   20.547   54.722   37.648  117.073   10.689   79.915   25.464 37.15823 27.61699 
1 1 1   -8    4    2 o  116.244   11.253  113.958   15.610  113.565   17.151  115.855   37.671  117.241   8.9100  115.246   20.668 1.995064 22.50651 
1 1 1   -8    4    3 o  318.561   5.2207  834.937   27.108  851.366   41.054  822.238   36.096  321.256   7.7834  315.866   6.9601 5.390381 10.44144 
1 1 1   -8    4    4 o  134.993   5.5380  149.396   12.051  145.539   15.533  155.227   19.100  132.876   7.1196  137.110   8.4846 -4.233780 11.07596 
1 1 1   -8    4    5 o  213.393   4.6379  374.173   16.148  384.089   24.372  366.414   21.559  215.868   6.8765  210.919   6.2254 4.949066 9.275845 
1 1 1   -8    4    6 o  118.149   8.0129  115.216   15.544   0.0000   0.0000  115.216   15.544  ?   ?   118.149   8.0129      ?      ? 
1 1 1   -8    4    7 o  165.380   4.8848  218.796   12.333  243.643   22.476  208.092   14.752  171.779   7.9691  158.980   5.6515 12.79880 9.769666 
1 1 1   -8    4    8 o  227.564   5.1839  424.775   19.222  406.896   25.440  448.562   29.344  222.078   6.9772  233.051   7.6688 -10.97272 10.36779 
1 1 1   -8    4    9 o   43.440   15.107   14.422   13.197   14.422   13.197   0.0000   0.0000   43.440   15.107  ?   ?       ?      ? 
1 1 1   -8    4   10 o  191.675   4.9785  286.670   13.509  271.666   15.388  337.074   28.205  181.616   5.1606  201.734   8.5154 -20.11862 9.957088 
1 1 1   -8    4   11 o   27.535   8.3029 -10.2279   8.1140   8.4236   11.171 -31.0596   11.805   36.305   13.710   18.765   9.3693 17.53959 16.60578 
1 1 1   -8    4   12 o  247.415   4.4749  501.326   17.411  489.599   21.587  523.152   29.450  243.561   5.3981  251.269   7.1385 -7.707886 8.949729 
1 1 1   -8    4   13 o  106.078   9.2090   91.711   15.700   75.927   19.916  117.625   25.518   94.570   12.827  117.587   13.217 -23.01785 18.41807 
1 1 1   -8    4   14 o   37.976   15.983   3.0906   16.957   0.0000   0.0000   3.0906   16.957  ?   ?    37.976   15.983      ?      ? 
1 1 1   -8    4   15 o   49.670   12.616   22.155   10.309   0.0000   0.0000   22.155   10.309  ?   ?    49.670   12.616      ?      ? 
1 1 1   -8    4   16 o   61.515   8.6539   30.604   7.9563   23.598   9.4729   47.383   14.659   50.947   11.586   72.084   12.858 -21.13795 17.30788 
1 1 1   -8    4   17 o  136.287   4.6326  154.809   10.290  146.994   13.619  165.207   15.709  132.439   6.2631  140.135   6.8275 -7.695999 9.265103 
1 1 1   -8    4   18 o  142.835   4.1147  162.819   8.3843  187.154   17.187  155.219   9.6048  148.883   7.0309  136.786   4.2767 12.09750 8.229403 
1 1 1   -8    4   19 o  109.546   5.2332  101.356   9.3856   97.173   12.710  106.372   13.919  107.151   7.2244  111.941   7.5733 -4.790955 10.46645 
1 1 1   -8    4   20 o  161.522   5.5008  226.205   13.877  213.937   23.131  233.104   17.346  156.939   8.9768  166.104   6.3603 -9.165009 11.00166 
1 1 1   -8    4   21 o   68.678   7.0855   41.763   7.9659   41.849   10.877   41.663   11.699   68.956   9.6068   68.400   10.418 0.5568771 14.17109 
1 1 1   -8    4   22 o   61.884   8.5567   36.571   8.3174   38.929   10.801   33.136   13.037   65.994   9.9684   57.775   13.910 8.218349 17.11334 
1 1 1   -8    5    1 o  119.771   6.8647  118.750   13.467  108.524   18.911  129.273   19.183  114.502   10.059  125.040   9.3437 -10.53802 13.72934 
1 1 1   -8    5    2 f  287.124   5.2887  678.360   24.489  671.805   31.709  688.050   38.549  285.529   6.7638  288.719   8.1321 -3.190002 10.57738 
1 1 1   -8    5    3 o  226.194   4.7360  421.401   17.478  419.732   23.421  423.499   26.257  225.736   6.3193  226.652   7.0558 -0.9168243 9.471940 
1 1 1   -8    5    4 o  198.649   4.9696  313.778   13.808  303.836   15.707  347.607   28.973  192.177   4.9780  205.121   8.6028 -12.94359 9.939260 
1 1 1   -8    5    5 o  142.382   5.3893  165.887   12.523  179.187   19.015  155.701   16.641  147.359   7.8593  137.405   7.3764 9.953979 10.77869 
1 1 1   -8    5    6 o   81.680   7.2277   51.354   9.3411   39.790   11.541   73.318   15.905   69.301   10.143   94.059   10.299 -24.75764 14.45539 
1 1 1   -8    5    7 o   92.630   11.477   71.391   17.455   71.391   17.455   0.0000   0.0000   92.630   11.477  ?   ?       ?      ? 
1 1 1   -8    5    8 o  139.746   5.3302  157.360   11.810  146.904   14.682  176.535   19.881  133.426   6.7019  146.065   8.2901 -12.63919 10.66031 
1 1 1   -8    5    9 f  101.504   6.3104   85.054   10.500   79.832   14.382   91.013   15.364   98.179   8.9222  104.828   8.9264 -6.649284 12.62087 
1 1 1   -8    5   10 o   39.077   9.4284   7.8753   8.6879  -7.2516   12.410   22.415   12.167   27.492   12.514   50.663   14.106 -23.17174 18.85689 
1 1 1   -8    5   11 o  126.196   5.1408  125.880   9.9605  149.345   18.167  115.796   11.910  134.037   8.2552  118.356   6.1290 15.68076 10.28170 
1 1 1   -8    5   12 o   99.011   6.0504   79.603   9.6560   71.193   12.311   93.047   15.566   92.472   8.1086  105.549   8.9821 -13.07726 12.10074 
1 1 1   -8    5   13 o   70.881   9.5712   39.515   9.6797   34.158   11.176   55.595   19.363   62.744   11.263   79.018   15.478 -16.27426 19.14236 
1 1 1   -8    5   14 o  159.668   6.6836  208.599   14.222  223.888   31.574  204.708   15.930  162.203   11.856  157.133   6.1744 5.069473 13.36721 
1 1 1   -8    5   15 o  155.059   7.6301  169.850   9.5368  165.065   9.8109  251.916   40.631  141.346   4.2275  168.772   14.663 -27.42642 15.26015 
1 1 1   -8    5   16 o   80.495   6.6810   55.218   8.7613   54.830   13.199   55.524   11.714   80.054   10.042   80.936   8.8153 -0.8819122 13.36207 
1 1 1   -8    5   17 o   66.490   8.9456   37.832   9.7657   37.832   9.7657   0.0000   0.0000   66.490   8.9456  ?   ?       ?      ? 
1 1 1   -8    5   18 o   84.824   5.8409   55.144   7.6180   44.058   9.0368   82.367   14.162   71.910   7.6540   97.738   8.8250 -25.82719 11.68176 
1 1 1   -8    5   19 o   66.449   7.5940   38.467   8.0256   45.980   12.624   33.372   10.397   72.173   10.654   60.726   10.825 11.44703 15.18803 
1 1 1   -8    5   20 o   26.957   8.9828  -4.5752   6.8870  -4.3421   7.3941  -6.1019   18.922   20.730   9.5200   33.185   15.236 -12.45485 17.96562 
1 1 1   -8    5   21 f   54.069   12.306   13.076   9.4334   71.190   27.654   5.4235   10.035   77.343   21.163   30.794   12.564 46.54952 24.61151 
1 1 1   -8    5   22 o  113.281   5.8789  112.684   10.928  108.452   15.455  116.915   15.453  111.005   8.4798  115.556   8.1449 -4.551460 11.75783 
1 1 1   -8    6    1 o   71.515   15.834   44.492   18.101   44.492   18.101   0.0000   0.0000   71.515   15.834  ?   ?       ?      ? 
1 1 1   -8    6    2 o   69.128   14.947   41.454   16.471   41.454   16.471   0.0000   0.0000   69.128   14.947  ?   ?       ?      ? 
1 1 1   -8    6    3 o   80.440   11.061   53.664   14.609   53.664   14.609   0.0000   0.0000   80.440   11.061  ?   ?       ?      ? 
1 1 1   -8    6    4 o   65.017   9.9499   36.951   10.231   39.254   13.533   33.879   15.631   67.632   12.653   62.402   15.359 5.230213 19.89977 
1 1 1   -8    6    5 o  255.296   4.7520  538.726   19.803  550.763   26.783  524.207   29.414  258.516   6.3100  252.076   7.1070 6.440033 9.503953 
1 1 1   -8    6    6 o  159.566   5.8295  210.900   15.197  205.887   22.492  215.110   20.613  157.757   8.6835  161.374   7.7800 -3.616806 11.65898 
1 1 1   -8    6    7 o   73.131   10.315   44.440   12.385   44.440   12.385   0.0000   0.0000   73.131   10.315  ?   ?       ?      ? 
1 1 1   -8    6    8 o  180.373   4.5811  266.903   13.343  260.633   17.271  276.184   21.013  177.830   5.9153  182.915   6.9969 -5.085236 9.162256 
1 1 1   -8    6    9 o  188.930   4.8669  279.610   12.424  268.639   13.910  322.873   27.622  180.602   4.6911  197.258   8.5288 -16.65533 9.733738 
1 1 1   -8    6   10 o  149.333   5.3779  165.631   11.174  150.605   12.545  223.287   24.575  135.037   5.6584  163.629   9.1472 -28.59206 10.75586 
1 1 1   -8    6   11 o   86.782   7.5098   63.421   10.414   45.882   14.341   82.993   15.149   73.807   11.834   99.757   9.2491 -25.95089 15.01960 
1 1 1   -8    6   12 o   69.819   9.8967   43.506   10.398   45.567   12.651   39.218   18.252   73.668   10.460   65.971   16.804 7.697464 19.79338 
1 1 1   -8    6   13 o   87.162   6.1630   63.099   8.7920   57.118   11.950   70.158   12.981   82.669   8.8044   91.654   8.6262 -8.984642 12.32594 
1 1 1   -8    6   14 o  177.413   4.3630  255.984   11.607  275.880   21.670  247.979   13.745  181.707   7.2636  173.119   4.8356 8.587662 8.725978 
1 1 1   -8    6   15 o   98.711   7.4939   82.166   12.145   0.0000   0.0000   82.166   12.145  ?   ?    98.711   7.4939      ?      ? 
1 1 1   -8    6   16 o   89.312   7.4898   67.251   10.983   67.251   10.983   0.0000   0.0000   89.312   7.4898  ?   ?       ?      ? 
1 1 1   -8    6   17 o  110.277   7.7316   95.751   10.655   90.647   11.630  122.420   26.585  103.888   6.8185  116.666   13.879 -12.77754 15.46323 
1 1 1   -8    6   18 o   31.378   7.3348   1.5513   6.3397   18.286   8.6016 -18.3517   9.3805   44.584   11.629   18.171   8.9420 26.41333 14.66958 
1 1 1   -8    6   19 o  107.038   13.338  106.432   23.441   0.0000   0.0000  106.432   23.441  ?   ?   107.038   13.338      ?      ? 
1 1 1   -8    6   20 o   91.444   10.496   75.149   15.758   0.0000   0.0000   75.149   15.758  ?   ?    91.444   10.496      ?      ? 
1 1 1   -8    6   21 o   71.202   7.2338   45.198   8.4453   42.128   11.741   48.490   12.157   68.589   10.426   73.815   10.031 -5.226128 14.46769 
1 1 1   -8    7    1 o   54.367   17.846   24.170   18.408   24.170   18.408   0.0000   0.0000   54.367   17.846  ?   ?       ?      ? 
1 1 1   -8    7    2 o   54.602   11.256   22.994   11.160   38.992   17.494   12.018   14.492   66.770   16.137   42.434   15.697 24.33675 22.51236 
1 1 1   -8    7    3 o  103.124   7.1528   88.024   12.098   83.300   16.688   93.258   17.565  100.211   10.142  106.038   10.089 -5.826828 14.30566 
1 1 1   -8    7    4 o  106.231   8.6700   90.121   14.434  107.296   25.216   81.751   17.603  113.263   13.560   99.200   10.807 14.06254 17.33992 
1 1 1   -8    7    5 o  108.268   8.4193   96.357   14.826   88.551   19.420  107.265   22.956  103.141   11.468  113.396   12.330 -10.25529 16.83865 
1 1 1   -8    7    6 o   59.046   17.138   30.303   17.593   0.0000   0.0000   30.303   17.593  ?   ?    59.046   17.138      ?      ? 
1 1 1   -8    7    7 o  129.393   6.7195  138.076   13.474  136.564   16.486  141.117   23.385  128.541   7.8114  130.245   10.936 -1.703690 13.43903 
1 1 1   -8    7    8 o   40.008   10.564   2.1829   9.9681  -8.8311   12.218   24.103   17.237   26.519   12.200   53.498   17.250 -26.97919 21.12821 
1 1 1   -8    7    9 o  105.230   6.4225   92.236   11.081   85.712   15.433   99.180   15.921  101.358   9.2738  109.103   8.8878 -7.744019 12.84506 
1 1 1   -8    7   10 o   99.153   6.3748   80.276   10.256   71.665   13.316   92.831   16.080   92.790   8.7407  105.516   9.2818 -12.72523 12.74957 
1 1 1   -8    7   11 o   89.891   6.7090   66.732   9.8296   76.179   15.034   59.678   12.991   95.348   9.6034   84.433   9.3711 10.91516 13.41801 
1 1 1   -8    7   12 o   77.686   6.9787   50.565   8.8901   53.851   12.939   47.627   12.236   80.076   9.8412   75.297   9.8975 4.778900 13.95739 
1 1 1   -8    7   13 o  132.683   4.7540  146.073   10.334  150.529   15.213  142.255   14.080  134.517   6.8881  130.849   6.5540 3.667542 9.507917 
1 1 1   -8    7   14 o   73.327   7.9392   41.238   8.7809   64.251   16.342   31.897   10.412   86.427   11.517   60.228   10.931 26.19846 15.87845 
1 1 1   -8    7   15 o   77.452   6.1091   50.360   7.7309   45.882   10.338   56.042   11.645   73.606   8.5540   81.298   8.7242 -7.691963 12.21812 
1 1 1   -8    7   16 o   98.893   7.9445   81.243   10.555   93.971   23.402   77.993   11.826  101.757   14.007   96.029   7.5004 5.727882 15.88891 
1 1 1   -8    7   17 o   27.108   7.8129  -1.1465   5.8292  -7.7171   7.3456   10.029   9.5797   18.927   8.9501   35.288   12.809 -16.36053 15.62581 
1 1 1   -8    7   18 o   60.103   8.5021   35.235   8.1485   48.396   10.978   19.085   12.160   74.989   8.9162   45.218   14.479 29.77087 17.00411 
1 1 1   -8    7   19 o   43.736   9.6749   20.094   8.3285   25.164   9.2397  -1.8750   19.234   52.273   11.108   35.199   15.844 17.07396 19.34971 
1 1 1   -8    7   20 o   76.842   6.5041   49.934   7.9892   44.433   10.014   59.563   13.250   71.559   8.5237   82.125   9.8264 -10.56647 13.00812 
1 1 1   -8    7   21 f   37.164   13.576   11.940   10.786   0.0000   0.0000   11.940   10.786  ?   ?    37.164   13.576      ?      ? 
1 1 1   -8    8    1 o  101.355   8.7389   84.633   14.358   92.635   22.518   79.152   18.638  105.244   13.032   97.465   11.647 7.779854 17.47774 
1 1 1   -8    8    2 o  335.883   6.9223  939.398   37.952  900.926   56.110  971.841   51.526  329.302   10.378  342.465   9.1636 -13.16339 13.84464 
1 1 1   -8    8    3 o   84.231   11.413   62.693   14.739   55.517   24.417   66.806   18.487   79.074   19.036   89.387   12.597 -10.31374 22.82636 
1 1 1   -8    8    4 o   87.736   9.8941   56.350   12.936   41.929   15.191   94.414   24.679   69.516   13.796  105.956   14.186 -36.44084 19.78829 
1 1 1   -8    8    5 f  285.970   7.6869  657.064   27.975  643.908   30.845  718.053   66.414  279.348   6.7251  292.591   13.825 -13.24353 15.37374 
1 1 1   -8    8    6 o  205.697   6.3245  344.043   17.967  338.546   20.403  363.031   37.921  202.621   6.1329  208.774   11.063 -6.152786 12.64908 
1 1 1   -8    8    7 o  243.186   5.1030  484.576   19.407  473.397   23.906  506.180   33.233  239.413   6.0816  246.959   8.1962 -7.545486 10.20603 
1 1 1   -8    8    8 o   61.449   10.648   34.446   10.585   38.461   13.532   28.116   16.990   66.366   12.883   56.532   16.957 9.834721 21.29557 
1 1 1   -8    8    9 o  128.438   10.504  138.142   22.150   0.0000   0.0000  138.142   22.150  ?   ?   128.438   10.504      ?      ? 
1 1 1   -8    8   10 o   35.459   10.289   3.6169   9.3611   0.6539   11.841   8.5560   15.287   31.031   13.221   39.887   15.769 -8.856716 20.57762 
1 1 1   -8    8   11 o   65.889   8.6796   37.105   9.1244   46.738   13.558   29.132   12.336   74.430   11.095   57.347   13.351 17.08298 17.35919 
1 1 1   -8    8   12 o   97.062   8.7749   78.760   13.984   78.760   13.984   0.0000   0.0000   97.062   8.7749  ?   ?       ?      ? 
1 1 1   -8    8   13 o   39.010   9.1719   11.929   7.2996   18.878   10.340   5.0248   10.307   45.935   13.080   32.085   12.861 13.84928 18.34379 
1 1 1   -8    8   14 o  127.934   5.1864  131.516   10.224  120.051   12.260  157.700   18.528  119.709   6.2378  136.159   8.2877 -16.45040 10.37285 
1 1 1   -8    8   15 o   78.943   6.3163   49.302   7.8805   37.958   9.7231   71.021   13.454   66.696   8.8790   91.190   8.9858 -24.49384 12.63255 
1 1 1   -8    8   16 o  109.606   6.0959  101.661   10.350  100.397   12.670  104.194   17.943  109.234   7.0643  109.978   9.9367 -0.7443008 12.19189 
1 1 1   -8    8   17 o   49.875   8.0875   23.190   6.7688   30.552   9.2742   14.798   9.9017   59.355   9.5165   40.395   13.079 18.96031 16.17490 
1 1 1   -8    8   18 o   24.902   7.5770   0.1837   5.7581   3.9011   7.0498  -7.2666   9.9804   26.673   10.656   23.131   10.774 3.542606 15.15391 
1 1 1   -8    8   19 o   86.193   6.6569   65.815   9.2118   81.913   13.166   50.377   12.893   97.274   8.2436   75.112   10.455 22.16194 13.31382 
1 1 1   -8    8   20 o   68.083   7.7075   40.231   8.1838   30.432   10.323   56.807   13.426   56.784   11.467   79.382   10.301 -22.59720 15.41499 
1 1 1   -8    9    1 o  147.888   16.350  184.930   39.700  184.930   39.700   0.0000   0.0000  147.888   16.350  ?   ?       ?      ? 
1 1 1   -8    9    2 o  134.803   9.0297  157.426   19.200  114.188   28.209  194.747   26.208  116.520   14.745  153.086   10.427 -36.56641 18.05936 
1 1 1   -8    9    3 o  200.831   6.1390  327.328   18.259  318.846   21.458  349.583   34.758  196.572   6.6487  205.091   10.322 -8.518356 12.27808 
1 1 1   -8    9    4 o   94.892   8.7216   76.310   13.367   81.449   17.784   69.636   20.267   98.807   10.962   90.976   13.568 7.831375 17.44329 
1 1 1   -8    9    5 o  194.061   6.3429  268.421   13.748  254.073   14.612  379.105   40.586  175.557   5.0694  212.566   11.629 -37.00883 12.68588 
1 1 1   -8    9    6 o  235.165   5.7019  435.582   17.121  422.213   18.849  498.614   40.928  226.241   5.0744  244.088   10.213 -17.84717 11.40378 
1 1 1   -8    9    7 o   65.935   10.108   35.410   10.414   25.831   12.951   52.935   17.518   54.110   14.345   77.759   14.246 -23.64935 20.21678 
1 1 1   -8    9    8 o  147.206   5.5296  171.256   12.210  159.722   14.357  201.405   23.211  138.973   6.2919  155.439   9.0950 -16.46524 11.05921 
1 1 1   -8    9    9 o  174.492   4.5376  245.756   11.959  268.880   22.130  236.218   14.213  179.850   7.4943  169.134   5.1181 10.71559 9.075252 
1 1 1   -8    9   11 o   39.699   9.6977   1.8106   9.0486 -12.2200   11.218   27.943   15.309   23.475   11.088   55.922   15.913 -32.44675 19.39532 
1 1 1   -8    9   12 o   62.120   8.6219   33.485   8.5837   50.024   12.877   20.260   11.515   76.697   10.226   47.542   13.884 29.15476 17.24379 
1 1 1   -8    9   13 o   93.461   5.9562   67.429   8.6256   55.190   10.317   95.855   15.723   80.862   7.7707  106.060   9.0289 -25.19753 11.91239 
1 1 1   -8    9   14 o  138.372   5.2191  151.959   10.953  138.913   12.953  184.692   20.517  129.036   6.1139  147.708   8.4602 -18.67210 10.43813 
1 1 1   -8    9   15 o   98.025   7.8870   81.414   12.694   0.0000   0.0000   81.414   12.694  ?   ?    98.025   7.8870      ?      ? 
1 1 1   -8    9   16 o  158.803   4.9886  193.343   10.223  181.866   11.236  248.523   24.637  147.826   4.6294  169.780   8.8382 -21.95427 9.977204 
1 1 1   -8    9   17 o  164.273   7.3287  209.835   11.297  204.243   11.796  271.845   39.279  156.704   4.5847  171.842   13.922 -15.13785 14.65737 
1 1 1   -8    9   18 o   73.834   6.7262   47.664   8.0930   47.619   10.821   47.722   12.191   74.077   8.8974   73.591   10.090 0.4856873 13.45236 
1 1 1   -8    9   19 o   48.783   9.1133   22.976   7.5094   27.289   10.515   18.486   10.728   53.708   12.201   43.857   13.540 9.850456 18.22659 
1 1 1   -8    9   20 o   59.884   14.123   34.932   13.660   0.0000   0.0000   34.932   13.660  ?   ?    59.884   14.123      ?      ? 
1 1 1   -8   10    1 o   28.557   13.442 -16.5431   16.226   0.0000   0.0000 -16.5431   16.226  ?   ?    28.557   13.442      ?      ? 
1 1 1   -8   10    2 o   44.879   12.031   9.6869   12.805   23.931   19.392  -1.3259   17.052   53.836   18.329   35.923   15.590 17.91295 24.06241 
1 1 1   -8   10    3 o   87.709   15.681   67.795   21.752   0.0000   0.0000   67.795   21.752  ?   ?    87.709   15.681      ?      ? 
1 1 1   -8   10    4 o   47.555   12.104   12.898   13.031  -0.7924   17.503   29.926   19.520   36.637   15.847   58.472   18.299 -21.83550 24.20708 
1 1 1   -8   10    5 o  133.557   6.2255  142.662   13.239  172.672   22.257  126.228   16.470  143.861   9.4227  123.253   8.1387 20.60828 12.45098 
1 1 1   -8   10    6 o  144.638   6.2249  157.715   12.218  146.307   13.621  204.697   27.643  133.025   6.2365  156.251   10.775 -23.22549 12.44980 
1 1 1   -8   10    7 o  157.427   5.7014  206.456   14.434  206.925   18.643  205.753   22.806  157.876   7.1923  156.979   8.8485 0.8969574 11.40283 
1 1 1   -8   10    8 f  136.587   5.5552  155.312   12.437  160.002   17.265  150.255   17.930  138.793   7.5763  134.382   8.1265 4.411285 11.11034 
1 1 1   -8   10    9 o   63.997   9.4983   31.219   10.050   14.279   12.492   62.295   16.919   42.355   14.700   85.640   12.033 -43.28530 18.99666 
1 1 1   -8   10   10 o  227.111   4.2929  426.784   15.807  424.417   20.753  430.053   24.396  226.519   5.5800  227.704   6.5254 -1.184845 8.585897 
1 1 1   -8   10   11 o   47.910   9.8832   20.185   8.3903   14.952   11.466   26.218   12.311   42.054   14.095   53.767   13.858 -11.71329 19.76634 
1 1 1   -8   10   12 o  167.156   6.3486  235.913   17.108  245.773   27.088  229.370   22.065  169.544   9.7311  164.768   8.1562 4.775848 12.69719 
1 1 1   -8   10   13 o  128.730   5.9232  140.326   12.452  143.587   16.890  136.443   18.430  130.582   7.8779  126.877   8.8473 3.705032 11.84638 
1 1 1   -8   10   14 o  145.246   6.4971  177.092   15.494   0.0000   0.0000  177.092   15.494  ?   ?   145.246   6.4971      ?      ? 
1 1 1   -8   10   15 o   31.796   8.5606   7.0766   6.2251   8.8694   8.0519   4.4130   9.8146   33.129   11.777   30.464   12.427 2.664425 17.12113 
1 1 1   -8   10   16 o  105.635   6.9284   95.482   9.8435   94.560   11.107   98.855   21.247  106.075   6.3777  105.195   12.302 0.8800964 13.85681 
1 1 1   -8   10   17 o   40.791   13.300   15.487   10.230   0.0000   0.0000   15.487   10.230  ?   ?    40.791   13.300      ?      ? 
1 1 1   -8   10   18 o   58.591   11.588   36.077   10.362   34.034   23.434   36.573   11.553   54.726   20.007   62.457   11.696 -7.731503 23.17508 
1 1 1   -8   10   19 o   99.722   7.1083   85.342   11.638   85.342   11.638   0.0000   0.0000   99.722   7.1083  ?   ?       ?      ? 
1 1 1   -8   11    1 o   91.275   8.5231   41.612   7.1562   37.125   7.3728  114.625   29.740   66.971   6.7052  115.579   15.672 -48.60798 17.04628 
1 1 1   -8   11    2 o  102.602   9.9233   89.788   16.545   91.239   22.010   87.903   25.087  103.835   12.911  101.370   15.073 2.464607 19.84660 
1 1 1   -8   11    3 o   89.802   10.691   67.931   15.228   57.537   19.634   83.619   24.122   80.735   15.374   98.869   14.860 -18.13464 21.38133 
1 1 1   -8   11    4 o  211.853   5.7428  366.798   18.506  356.121   22.170  391.335   33.607  207.370   6.5114  216.336   9.4616 -8.966354 11.48561 
1 1 1   -8   11    5 o  109.327   10.220  100.423   18.345  100.423   18.345   0.0000   0.0000  109.327   10.220  ?   ?       ?      ? 
1 1 1   -8   11    6 o  126.787   6.8400  131.352   14.072  159.447   21.919  111.655   18.353  138.051   9.6705  115.523   9.6761 22.52850 13.68009 
1 1 1   -8   11    7 o   43.332   11.211   13.664   10.235   12.946   13.163   14.762   16.276   41.613   15.028   45.052   16.641 -3.438438 22.42268 
1 1 1   -8   11    8 o   24.131   8.0973 -16.5587   9.0365  -6.2935   11.107 -36.6517   15.540   26.022   11.843   22.240   11.046 3.782207 16.19452 
1 1 1   -8   11    9 o   43.692   10.565   15.860   9.1578   18.040   12.174   13.019   13.899   45.560   14.476   41.824   15.391 3.736206 21.12903 
1 1 1   -8   11   10 o   32.118   9.0780   1.5394   8.2263   12.281   11.125 -11.4185   12.219   39.237   13.855   24.998   11.734 14.23969 18.15600 
1 1 1   -8   11   11 o   33.354   8.7217  -1.7569   8.7034 -28.2897   13.071   19.376   11.665   20.717   10.262   45.990   14.106 -25.27245 17.44344 
1 1 1   -8   11   12 o  127.299   5.2211  135.726   10.872  139.960   16.184  132.243   14.677  129.004   7.6408  125.595   7.1175 3.408249 10.44224 
1 1 1   -8   11   13 o  105.005   5.6908   93.085   9.7114   89.764   12.761   97.657   14.970  103.006   7.5454  107.004   8.5210 -3.997871 11.38155 
1 1 1   -8   11   14 o   83.110   7.1298   57.960   8.9561   54.947   10.643   65.269   16.578   80.347   8.0678   85.873   11.758 -5.526138 14.25970 
1 1 1   -8   11   15 o  121.669   6.8242  124.856   13.632   0.0000   0.0000  124.856   13.632  ?   ?   121.669   6.8242      ?      ? 
1 1 1   -8   11   16 f   63.713   7.7792   37.206   7.8155   41.288   10.588   32.318   11.585   68.750   9.3795   58.676   12.413 10.07417 15.55830 
1 1 1   -8   11   17 o  126.267   6.4574  135.065   13.387   0.0000   0.0000  135.065   13.387  ?   ?   126.267   6.4574      ?      ? 
1 1 1   -8   11   18 o  103.493   5.7787   92.411   9.7866   98.513   14.582   87.409   13.201  106.471   8.3418  100.515   7.9991 5.955780 11.55732 
1 1 1   -8   11   19 o   39.840   18.043   3.1100   25.393   3.1100   25.393   0.0000   0.0000   39.840   18.043  ?   ?       ?      ? 
1 1 1   -8   12    1 o  254.314   8.6462  506.672   25.418  490.985   27.330  607.133   69.164  243.402   6.8389  265.228   15.883 -21.82597 17.29237 
1 1 1   -8   12    2 o  228.088   6.0415  431.408   22.316  445.688   34.772  421.407   29.100  231.029   9.1669  225.147   7.8719 5.882233 12.08304 
1 1 1   -8   12    3 o   68.953   12.724   42.797   14.627   35.754   20.001   50.895   21.446   62.984   18.271   74.922   17.713 -11.93797 25.44785 
1 1 1   -8   12    4 o  171.006   6.3396  213.191   14.407  194.032   15.896  301.323   34.093  153.035   6.3266  188.976   10.988 -35.94162 12.67926 
1 1 1   -8   12    5 o  194.778   5.7981  316.319   18.325  315.326   24.135  317.672   28.161  194.653   7.5517  194.903   8.8001 -0.2503357 11.59614 
1 1 1   -8   12    6 o   92.623   13.537   82.145   15.467   84.762   17.001   69.571   37.262  100.402   10.313   84.844   25.033 15.55813 27.07399 
1 1 1   -8   12    7 o   79.084   8.6628   52.330   11.090   46.548   14.292   61.078   17.579   73.842   11.789   84.327   12.697 -10.48449 17.32560 
1 1 1   -8   12    8 o   82.502   11.348   61.214   14.614   63.836   23.898   59.648   18.469   82.349   18.163   82.655   13.609 -0.3056183 22.69616 
1 1 1   -8   12    9 o  110.148   8.7672  107.323   15.071   97.703   24.827  112.937   18.965  105.135   14.382  115.162   10.030 -10.02682 17.53443 
1 1 1   -8   12   10 o  179.474   5.4775  268.530   16.141   0.0000   0.0000  268.530   16.141  ?   ?   179.474   5.4775      ?      ? 
1 1 1   -8   12   11 o   85.461   9.8264   62.624   13.788   62.624   13.788   0.0000   0.0000   85.461   9.8264  ?   ?       ?      ? 
1 1 1   -8   12   13 o   51.036   8.9608   21.785   7.7216   11.938   9.7629   38.235   12.619   37.441   12.995   64.632   12.341 -27.19028 17.92163 
1 1 1   -8   12   14 f  102.289   5.5507   88.152   9.1601   84.463   11.800   93.746   14.531   99.912   7.1931  104.667   8.4557 -4.754784 11.10137 
1 1 1   -8   12   15 o   75.285   7.5463   49.651   8.7260   48.454   10.589   52.184   15.402   74.874   8.6140   75.697   12.393 -0.8230743 15.09259 
1 1 1   -8   12   16 o  102.044   5.8109   85.556   9.4854  110.095   15.728   71.529   11.891  112.842   8.4891   91.246   7.9374 21.59660 11.62183 
1 1 1   -8   12   17 o   35.342   11.998   11.085   8.3094   11.085   8.3094   0.0000   0.0000   35.342   11.998  ?   ?       ?      ? 
1 1 1   -8   12   18 o   43.145   7.8094   16.631   7.3842   31.312   9.6795  -3.8082   11.421   59.615   9.8893   26.676   12.089 32.93812 15.61879 
1 1 1   -8   13    1 o  258.765   8.9824  531.423   26.888  515.810   28.936  630.153   72.763  249.163   7.0731  268.366   16.514 -19.20256 17.96482 
1 1 1   -8   13    2 o   80.477   13.292   49.953   16.679   95.029   30.852   31.337   19.827  101.837   19.155   59.116   18.433 42.72123 26.58317 
1 1 1   -8   13    3 o   68.742   9.4268   39.509   6.8304   38.956   7.2595   43.777   20.166   68.514   6.4534   68.971   17.715 -0.4566803 18.85353 
1 1 1   -8   13    4 o   32.757   9.3909   4.2995   3.4385   4.0977   3.5013   9.7737   18.236   22.952   7.7884   42.563   17.091 -19.61071 18.78175 
1 1 1   -8   13    5 o  168.053   11.716  187.203   16.462  177.803   16.940  346.551   69.749  145.950   7.0694  190.156   22.340 -44.20564 23.43211 
1 1 1   -8   13    6 o  119.881   6.9888  122.139   13.703  135.714   19.559  109.052   19.203  126.616   9.4083  113.145   10.337 13.47059 13.97752 
1 1 1   -8   13    7 o   63.343   16.047   28.764   18.647   18.529   21.234   63.266   38.985   49.257   18.830   77.428   25.990 -28.17133 32.09433 
1 1 1   -8   13    8 o   72.490   12.048   46.111   12.877   65.192   25.048   39.256   15.013   80.358   19.240   64.621   14.506 15.73772 24.09531 
1 1 1   -8   13    9 o   29.641   9.1881  -5.8403   9.2844   6.3138   13.025 -18.3937   13.237   35.544   14.384   23.738   11.437 11.80617 18.37611 
1 1 1   -8   13   10 o  101.937   8.3265   88.418   13.936   88.418   13.936   0.0000   0.0000  101.937   8.3265  ?   ?       ?      ? 
1 1 1   -8   13   12 o   57.138   10.697   35.430   11.535   9.4911   21.645   45.719   13.632   42.556   17.992   71.720   11.576 -29.16351 21.39440 
1 1 1   -8   13   13 o   90.054   10.117   78.566   12.578   67.027   23.547   83.172   14.879   81.860   18.009   98.247   9.2240 -16.38693 20.23372 
1 1 1   -8   13   14 o   45.175   8.8646   20.551   7.4818   27.805   9.4111   8.0901   12.334   55.178   10.775   35.172   14.079 20.00657 17.72910 
1 1 1   -8   13   15 o   71.525   8.7443   44.356   10.269   44.356   10.269   0.0000   0.0000   71.525   8.7443  ?   ?       ?      ? 
1 1 1   -8   13   16 o   36.112   9.0954   11.504   7.0308   14.927   8.4599   3.8593   12.641   39.942   11.962   32.282   13.705 7.660748 18.19077 
1 1 1   -8   13   17 o   25.842   7.6260   1.4110   5.7898   6.2906   6.7523 -12.1392   11.252   28.904   10.710   22.779   10.859 6.124567 15.25207 
1 1 1   -8   14    1 o   33.683   8.6166   9.3789   4.7945   10.972   4.9478 -15.1546   19.414   35.402   8.5978   31.963   14.935 3.439051 17.23310 
1 1 1   -8   14    2 o  198.634   6.9926  331.184   21.626  322.261   26.521  348.892   37.361  195.725   8.2530  201.544   11.290 -5.818771 13.98515 
1 1 1   -8   14    3 o  128.007   9.2244  120.432   16.795  100.814   18.912  193.662   36.539  108.561   10.610  147.454   15.092 -38.89345 18.44875 
1 1 1   -8   14    5 o   24.799   7.6585   2.8348   3.0107   3.4596   3.0604 -15.9141   16.766   21.138   7.2793   28.460   13.477 -7.322218 15.31693 
1 1 1   -8   14    6 f   53.865   12.628   22.910   12.478   42.222   22.668   14.515   14.946   64.972   19.609   42.758   15.917 22.21355 25.25571 
1 1 1   -8   14    7 o   69.406   12.980   43.447   14.248   43.447   14.248   0.0000   0.0000   69.406   12.980  ?   ?       ?      ? 
1 1 1   -8   14    8 o   61.466   10.937   35.948   11.305   25.369   15.680   47.401   16.314   51.692   16.430   71.241   14.442 -19.54902 21.87498 
1 1 1   -8   14    9 o   48.701   14.079   14.521   11.583   13.478   12.127   25.364   39.108   40.248   14.438   57.153   24.175 -16.90540 28.15814 
1 1 1   -8   14   10 o   57.979   12.994   31.108   12.063   31.108   12.063   0.0000   0.0000   57.979   12.994  ?   ?       ?      ? 
1 1 1   -8   14   12 o   59.843   14.815   34.381   14.478   0.0000   0.0000   34.381   14.478  ?   ?    59.843   14.815      ?      ? 
1 1 1   -8   14   13 o   54.758   13.374   23.373   10.058   20.560   10.608   48.389   31.636   46.328   13.268   63.187   23.224 -16.85953 26.74715 
1 1 1   -8   14   14 o   83.411   11.752   66.022   13.621   77.587   28.004   62.438   15.589   83.585   20.550   83.238   11.407 0.3473511 23.50392 
1 1 1   -8   14   15 o   38.342   9.1366   10.630   6.4929   6.1039   7.6947   21.821   12.100   29.488   11.320   47.195   14.345 -17.70705 18.27327 
1 1 1   -8   14   16 o   95.653   5.7102   78.649   8.6479   78.271   10.887   79.296   14.235   95.939   6.9117   95.367   9.0915 0.5718689 11.42042 
1 1 1   -8   15    1 o  108.942   13.222  104.526   23.651   0.0000   0.0000  104.526   23.651  ?   ?   108.942   13.222      ?      ? 
1 1 1   -8   15    2 o   56.275   7.4588   26.604   6.8917   26.604   6.8917   0.0000   0.0000   56.275   7.4588  ?   ?       ?      ? 
1 1 1   -8   15    3 o  100.142   6.2013   83.711   10.196   83.711   10.196   0.0000   0.0000  100.142   6.2013  ?   ?       ?      ? 
1 1 1   -8   15    4 o   49.376   8.8615   27.150   6.6783   30.945   7.2190   4.6257   17.587   60.636   7.2512   38.115   16.172 22.52139 17.72302 
1 1 1   -8   15    5 o   75.442   8.7197   52.313   7.9110   53.074   8.7600   48.949   18.420   79.473   6.7134   71.410   16.095 8.063156 17.43943 
1 1 1   -8   15    6 o   58.351   9.3599   25.239   5.9649   23.496   6.3004   40.304   18.526   52.755   7.2739   63.948   17.249 -11.19258 18.71986 
1 1 1   -8   15    7 o   47.893   16.652   20.631   16.033   0.0000   0.0000   20.631   16.033  ?   ?    47.893   16.652      ?      ? 
1 1 1   -8   15    8 o  116.878   6.6762  111.174   12.097   99.184   14.557  137.931   21.746  107.925   8.2153  125.830   10.526 -17.90501 13.35232 
1 1 1   -8   15    9 o   72.981   9.2167   50.130   10.511   65.957   14.889   34.405   14.841   86.598   10.472   59.364   15.170 27.23450 18.43346 
1 1 1   -8   15   10 o  110.990   6.2731  105.343   11.406  115.231   16.699   96.695   15.617  115.905   8.7751  106.074   8.9668 9.831223 12.54617 
1 1 1   -8   15   11 o   60.364   15.641   36.115   15.627   0.0000   0.0000   36.115   15.627  ?   ?    60.364   15.641      ?      ? 
1 1 1   -8   15   12 o   57.308   15.285   13.041   9.4095   9.3959   9.6265   91.180   44.569   34.380   12.779   80.236   27.770 -45.85663 30.56926 
1 1 1   -8   15   13 o   56.945   9.5043   27.431   8.1982   20.561   9.6737   44.944   15.444   46.310   12.453   67.581   14.362 -21.27085 19.00858 
1 1 1   -8   15   14 o   21.321   9.5135  -1.7713   6.7726  -1.7713   6.7726   0.0000   0.0000   21.321   9.5135  ?   ?       ?      ? 
1 1 1   -8   15   15 o   77.728   6.9446   54.017   8.5929   57.714   11.165   48.646   13.457   81.779   8.3156   73.677   11.125 8.102554 13.88918 
1 1 1   -8   16    1 o   11.789   5.4547  -2.0360   2.4931  -2.0360   2.4931   0.0000   0.0000   11.789   5.4547  ?   ?       ?      ? 
1 1 1   -8   16    2 o  115.268   10.536  115.717   19.498   91.943   24.840  153.885   31.473  100.379   15.072  130.156   14.728 -29.77789 21.07270 
1 1 1   -8   16    3 o   88.776   8.4189   50.638   7.9643   45.730   8.3609   98.709   26.169   73.774   6.9026  103.779   15.358 -30.00582 16.83778 
1 1 1   -8   16    4 o   30.397   8.8090   4.7333   3.6333   4.8198   3.7200   2.9407   16.928   24.301   8.0248   36.493   15.684 -12.19241 17.61797 
1 1 1   -8   16    5 o   56.161   9.3136   34.215   7.1329   37.449   7.8072   17.884   17.545   66.568   7.1433   45.754   17.203 20.81372 18.62729 
1 1 1   -8   16    6 o   86.030   13.873   68.218   19.595   0.0000   0.0000   68.218   19.595  ?   ?    86.030   13.873      ?      ? 
1 1 1   -8   16    7 o   90.635   9.0450   69.953   12.937   58.984   15.845   91.889   22.407   81.207   11.884  100.063   13.639 -18.85601 18.09007 
1 1 1   -8   16    8 o   34.082   8.7104   8.2349   3.8235   8.3284   3.9401   6.7246   15.839   30.728   7.7969   37.435   15.579 -6.706326 17.42088 
1 1 1   -8   16    9 o   67.339   14.944   44.054   16.090   0.0000   0.0000   44.054   16.090  ?   ?    67.339   14.944      ?      ? 
1 1 1   -8   16   10 o   82.441   12.947   62.695   17.525   0.0000   0.0000   62.695   17.525  ?   ?    82.441   12.947      ?      ? 
1 1 1   -8   16   11 o   39.665   12.380   8.4462   10.331   10.021   10.679 -14.5008   40.765   35.546   13.410   43.783   20.814 -8.237076 24.75983 
1 1 1   -8   16   12 o   47.126   10.296   21.733   8.5097   20.821   10.554   23.428   14.386   46.221   13.233   48.031   15.777 -1.809505 20.59222 
1 1 1   -8   16   13 o   38.618   9.7150   13.671   7.2962   14.104   8.5111   12.470   14.171   38.573   12.085   38.663   15.215 -0.8980179E-01 19.43008 
1 1 1   -8   16   14 o  106.485   10.247  101.598   17.916   0.0000   0.0000  101.598   17.916  ?   ?   106.485   10.247      ?      ? 
1 1 1   -8   17    1 o   80.958   9.3665   56.565   8.5912   55.027   9.2981   65.541   22.464   80.680   7.0192   81.235   17.368 -0.5549240 18.73300 
1 1 1   -8   17    2 o   67.528   12.425   41.556   17.968  -2.5749   24.947   89.133   25.902   39.739   17.951   95.316   17.184 -55.57612 24.84973 
1 1 1   -8   17    3 o   76.199   9.3198   55.554   7.9530   56.697   8.6587   49.390   20.114   82.116   6.4222   70.281   17.498 11.83477 18.63957 
1 1 1   -8   17    4 o   59.216   9.8075   29.947   6.6358   29.137   7.0591   36.101   19.455   58.665   7.3287   59.767   18.194 -1.101215 19.61494 
1 1 1   -8   17    5 o   34.145   8.8713   9.0493   4.4708   9.6572   4.6214   0.1781   17.654   32.969   8.4872   35.322   15.581 -2.352940 17.74266 
1 1 1   -8   17    6 o   72.124   12.001   49.899   14.103   34.141   18.180   73.715   22.349   57.713   17.592   86.535   16.329 -28.82173 24.00247 
1 1 1   -8   17    7 o   22.342   7.6936  -0.1999   2.0733  -0.1597   2.0914  -2.4968   15.803   12.733   5.4927   31.952   14.374 -19.21897 15.38729 
1 1 1   -8   17    8 o   98.982   6.5633   91.276   9.4974  101.539   11.580   70.183   16.601  109.587   6.4357   88.377   11.441 21.20998 13.12663 
1 1 1   -8   17    9 o   62.972   16.598   40.702   17.404   0.0000   0.0000   40.702   17.404  ?   ?    62.972   16.598      ?      ? 
1 1 1   -8   17   10 o   19.993   9.8113 -19.3149   11.043 -19.3149   11.043   0.0000   0.0000   19.993   9.8113  ?   ?       ?      ? 
1 1 1   -8   17   11 o   49.861   16.188   25.713   15.162   0.0000   0.0000   25.713   15.162  ?   ?    49.861   16.188      ?      ? 
1 1 1   -8   17   12 o  102.657   9.3150   92.079   15.700   92.079   15.700   0.0000   0.0000  102.657   9.3150  ?   ?       ?      ? 
1 1 1   -8   18    1 o   74.807   10.110   52.717   8.2201   52.458   8.8221   54.427   22.639   78.585   6.8375   71.030   19.029 7.555527 20.22004 
1 1 1   -8   18    2 o   60.565   10.284   33.935   7.4700   33.464   7.9950   37.176   20.960   62.455   7.7967   58.675   19.032 3.780064 20.56750 
1 1 1   -8   18    3 o   43.015   17.548   13.855   19.570   0.0000   0.0000   13.855   19.570  ?   ?    43.015   17.548      ?      ? 
1 1 1   -8   18    4 f   24.386   8.6677 -42.5265   13.402 -56.8257   25.136 -36.8466   15.842   26.962   13.493   21.811   10.884 5.150215 17.33548 
1 1 1   -8   18    5 o   27.317   13.136 -19.5337   17.267   0.0000   0.0000 -19.5337   17.267  ?   ?    27.317   13.136      ?      ? 
1 1 1   -8   18    6 o   88.693   7.8664   69.009   8.5946   68.162   9.4495   73.068   20.678   89.718   6.4149   87.669   14.366 2.048546 15.73283 
1 1 1   -8   18    7 o   37.695   9.3920   10.790   4.5956   10.600   4.7573   13.444   17.778   34.234   8.5023   41.157   16.750 -6.923302 18.78401 
1 1 1   -8   18    8 o   78.136   8.6430   54.984   7.3699   54.418   7.9539   58.423   19.594   80.276   6.0347   75.996   16.198 4.279770 17.28606 
1 1 1   -8   18    9 o   95.371   5.6576   76.862   8.8590   76.862   8.8590   0.0000   0.0000   95.371   5.6576  ?   ?       ?      ? 
1 1 1   -8   18   10 o   24.556   11.868 -18.8822   14.530   0.0000   0.0000 -18.8822   14.530  ?   ?    24.556   11.868      ?      ? 
1 1 1   -8   18   11 o   38.795   10.291   5.4228   8.9246  -4.1986   10.488   30.680   16.992   24.886   11.395   52.703   17.139 -27.81649 20.58120 
1 1 1   -8   19    1 o   49.275   9.2862   28.590   7.2547   31.996   7.6934   1.2533   21.795   60.931   7.6902   37.619   16.905 23.31288 18.57239 
1 1 1   -8   19    2 o  119.609   7.8461  126.655   12.236  124.853   13.678  133.873   27.378  120.952   6.8875  118.265   14.100 2.686966 15.69213 
1 1 1   -8   19    3 o   96.769   8.6899   75.322   9.1344   71.827   9.7109  102.166   26.912   92.035   6.4264  101.503   16.148 -9.467842 17.37986 
1 1 1   -8   19    4 o   47.496   10.387   17.146   5.5935   16.224   5.8068   29.010   20.829   42.574   8.6032   52.418   18.908 -9.843998 20.77334 
1 1 1   -8   19    5 o   43.886   10.245   12.938   5.1167   11.796   5.2988   28.696   19.687   36.026   8.9878   51.747   18.413 -15.72073 20.48967 
1 1 1   -8   19    6 o  128.791   9.2745  149.430   18.594  132.493   22.504  185.879   33.012  120.037   11.418  137.544   14.618 -17.50726 18.54891 
1 1 1   -8   19    7 o   51.857   12.357   25.294   13.722   8.6356   18.921   43.778   19.930   39.642   16.794   64.072   18.130 -24.43061 24.71337 
1 1 1   -8   19    8 o   66.351   6.7075   37.539   7.3071   37.539   7.3071   0.0000   0.0000   66.351   6.7075  ?   ?       ?      ? 
1 1 1   -8   20    1 o   55.011   11.788   17.078   6.2680   14.739   6.4454   57.827   26.901   40.092   9.8601   69.931   21.416 -29.83915 23.57657 
1 1 1   -8   20    2 o   52.737   8.5527   37.008   8.8958   47.265   9.6316 -22.5266   23.205   74.003   7.9271   31.472   15.158 42.53043 17.10538 
1 1 1   -8   20    3 o   63.429   11.146   24.470   6.2376   21.963   6.4111   68.899   26.990   50.417   7.7449   76.442   20.904 -26.02450 22.29227 
1 1 1   -8   20    4 o   39.579   7.6955   18.626   6.5115   24.076   6.7759 -47.1610   23.541   52.628   7.8417   26.530   13.244 26.09802 15.39106 
1 1 1   -7    0    1 o   97.522   5.8860   79.986   13.105   79.986   13.105   79.986   13.105   97.522   8.3241   97.522   8.3241 0.000000 0.000000 
1 1 1   -7    0    2 o   23.389   9.8439   4.8818   9.3722   4.8818   9.3722   4.8818   9.3722   23.389   13.921   23.389   13.921 0.000000 0.000000 
1 1 1   -7    0    3 o  275.203   4.5047  623.908   28.751  623.908   28.751  623.908   28.751  275.203   6.3706  275.203   6.3706 0.000000 0.000000 
1 1 1   -7    0    4 o   72.909   5.9263   45.470   9.6888   45.470   9.6888   45.470   9.6888   72.909   8.3811   72.909   8.3811 0.000000 0.000000 
1 1 1   -7    0    5 o   74.718   5.6743   47.500   9.5575   47.500   9.5575   47.500   9.5575   74.718   8.0247   74.718   8.0247 0.000000 0.000000 
1 1 1   -7    0    6 o   68.352   6.4223   40.429   9.6899   40.429   9.6899   40.429   9.6899   68.352   9.0825   68.352   9.0825 0.000000 0.000000 
1 1 1   -7    0    7 o  252.308   4.2978  524.219   25.146  524.219   25.146  524.219   25.146  252.308   6.0781  252.308   6.0781 0.000000 0.000000 
1 1 1   -7    0    8 o  122.820   5.2433  125.425   14.828  125.425   14.828  125.425   14.828  122.820   7.4151  122.820   7.4151 -0.000000 0.000000 
1 1 1   -7    0    9 o  275.747   5.0038  626.693   31.990  626.693   31.990  626.693   31.990  275.747   7.0764  275.747   7.0764 -0.000000 0.000000 
1 1 1   -7    0   10 o   10.459   5.4156 -21.5603   8.3825 -21.5603   8.3825 -21.5603   8.3825   10.459   7.6589   10.459   7.6589 -0.000000 0.000000 
1 1 1   -7    0   11 o  194.700   6.9105  315.040   31.062  315.040   31.062  315.040   31.062  194.700   9.7730  194.700   9.7730 0.000000 0.000000 
1 1 1   -7    0   13 o   94.191   6.6833   75.485   14.279   75.485   14.279   75.485   14.279   94.191   9.4516   94.191   9.4516 0.000000 0.000000 
1 1 1   -7    0   14 o  120.603   6.3931  122.279   17.672  122.279   17.672  122.279   17.672  120.603   9.0413  120.603   9.0413 0.000000 0.000000 
1 1 1   -7    0   15 o   85.746   5.7534   62.393   11.218   62.393   11.218   62.393   11.218   85.746   8.1366   85.746   8.1366 -0.000000 0.000000 
1 1 1   -7    0   16 o   14.083   6.8397  -4.9799   7.2564  -4.9799   7.2564  -4.9799   7.2564   14.083   9.6728   14.083   9.6728 -0.000000 0.000000 
1 1 1   -7    0   17 o  113.155   4.8831  107.158   12.720  107.158   12.720  107.158   12.720  113.155   6.9057  113.155   6.9057 0.000000 0.000000 
1 1 1   -7    0   18 o   91.613   5.1191   70.919   10.733   70.919   10.733   70.919   10.733   91.613   7.2395   91.613   7.2395 -0.000000 0.000000 
1 1 1   -7    0   19 o  264.343   4.6945  581.180   28.773  581.180   28.773  581.180   28.773  264.343   6.6390  264.343   6.6390 0.000000 0.000000 
1 1 1   -7    0   21 o   14.545   6.9624  -3.0082   6.9575  -3.0082   6.9575  -3.0082   6.9575   14.545   9.8464   14.545   9.8464 0.000000 0.000000 
1 1 1   -7    0   23 o   21.308   9.0373   4.4654   8.0192   4.4654   8.0192   4.4654   8.0192   21.308   12.781   21.308   12.781 0.000000 0.000000 
1 1 1   -7    1    1 o  374.248   6.8018  1159.04   41.788  1174.90   58.846  1142.91   59.351  376.863   9.5103  371.633   9.7269 5.230408 13.60368 
1 1 1   -7    1    2 o  102.862   6.1300   87.915   10.197   90.446   13.425   84.464   15.677  104.685   7.8107  101.040   9.4498 3.645134 12.25991 
1 1 1   -7    1    3 o  104.630   5.8017   89.792   9.4812   88.382   11.682   92.515   16.230  103.532   6.8722  105.728   9.3495 -2.196495 11.60344 
1 1 1   -7    1    4 o  279.769   5.5582  648.758   25.193  664.237   33.270  627.953   38.572  283.828   7.1393  275.711   8.5208 8.116913 11.11640 
1 1 1   -7    1    5 o  239.717   4.6908  465.393   17.287  495.474   30.792  451.548   20.890  245.154   7.6500  234.280   5.4308 10.87390 9.381660 
1 1 1   -7    1    6 o  469.954   7.2300  1824.17   55.767  1855.10   80.178  1795.19   77.616  473.786   10.307  466.122   10.142 7.664063 14.45995 
1 1 1   -7    1    7 o  167.093   4.3607  218.908   10.417  252.289   21.346  208.474   11.935  174.950   7.4314  159.235   4.5649 15.71490 8.721477 
1 1 1   -7    1    8 o  151.848   4.6604  187.567   11.296  199.592   18.511  180.432   14.258  155.628   7.2442  148.067   5.8651 7.560867 9.320837 
1 1 1   -7    1    9 o  172.483   4.3900  235.231   10.768  264.661   22.127  226.099   12.326  179.146   7.5228  165.820   4.5274 13.32565 8.780091 
1 1 1   -7    1   10 o  366.750   7.1822  1117.43   42.176  1130.53   54.157  1097.23   67.231  369.854   8.9184  363.647   11.260 6.207855 14.36435 
1 1 1   -7    1   11 o  147.520   4.4991  176.148   10.439  168.591   12.891  190.541   17.792  143.085   5.4874  151.954   7.1313 -8.868729 8.998164 
1 1 1   -7    1   12 o  147.208   6.4918  184.011   15.148  160.900   23.911  199.504   19.577  139.078   10.471  155.338   7.6759 -16.25992 12.98351 
1 1 1   -7    1   13 o  186.201   4.0994  284.639   12.274  278.973   15.763  293.368   19.564  183.951   5.2190  188.450   6.3230 -4.499161 8.198730 
1 1 1   -7    1   14 o  147.352   4.4878  164.039   8.4821  155.587   9.3095  205.351   20.581  137.454   4.1250  157.249   7.9716 -19.79478 8.975644 
1 1 1   -7    1   15 o  156.315   5.2245  201.551   12.328  199.404   14.742  206.546   22.484  155.292   5.7819  157.337   8.7036 -2.044098 10.44905 
1 1 1   -7    1   16 o  120.150   4.8496  119.680   9.5609  117.039   13.239  122.560   13.822  118.779   6.7887  121.522   6.9274 -2.742943 9.699263 
1 1 1   -7    1   17 o   65.546   6.2873   35.354   6.6552   45.820   10.281   27.804   8.7317   73.768   8.4882   57.324   9.2774 16.44344 12.57456 
1 1 1   -7    1   18 o   82.310   5.4646   56.579   7.3527   61.489   11.048   52.675   9.8515   85.454   7.8740   79.165   7.5793 6.288620 10.92914 
1 1 1   -7    1   19 o  164.426   5.9638  227.341   13.783  234.918   28.083  224.937   15.819  164.743   10.382  164.109   5.8711 0.6336975 11.92753 
1 1 1   -7    1   20 o   34.355   7.1108   6.6881   5.9730 -10.3376   8.7600   21.482   8.1656   20.047   9.5633   48.663   10.526 -28.61609 14.22162 
1 1 1   -7    1   21 o   42.120   8.7039   15.896   6.3408   12.458   8.1290   21.238   10.133   37.014   11.837   47.225   12.764 -10.21152 17.40787 
1 1 1   -7    1   22 o   52.816   7.8349   26.055   6.5773   26.652   9.3154   25.462   9.2880   53.491   10.975   52.140   11.185 1.350697 15.66981 
1 1 1   -7    1   23 o   54.177   7.8532   27.041   6.7452   26.832   9.3227   27.271   9.7714   54.065   10.879   54.290   11.329 -0.2253036 15.70646 
1 1 1   -7    2    1 o  148.404   6.8228  182.407   16.619  177.059   23.517  187.742   23.488  146.211   9.7962  150.597   9.4992 -4.385971 13.64551 
1 1 1   -7    2    2 o  123.076   5.7030  124.359   11.031  122.561   13.694  127.682   18.616  121.920   6.8407  124.231   9.1270 -2.310387 11.40604 
1 1 1   -7    2    3 o  113.799   6.0727  101.865   10.119   96.135   11.731  118.520   20.000  108.001   6.6158  119.596   10.185 -11.59441 12.14549 
1 1 1   -7    2    4 o  181.286   5.9159  258.757   12.915  253.137   14.024  290.128   33.133  175.436   4.8687  187.137   10.784 -11.70096 11.83179 
1 1 1   -7    2    5 o  273.626   5.5023  619.556   24.540  640.021   33.108  594.602   36.559  278.735   7.2344  268.518   8.2923 10.21768 11.00452 
1 1 1   -7    2    6 o  290.891   5.6524  700.143   26.241  708.506   33.506  686.875   42.202  293.297   6.9579  288.485   8.9098 4.812775 11.30474 
1 1 1   -7    2    7 o  262.163   4.7597  566.081   20.486  559.810   29.026  572.305   28.918  260.710   6.7810  263.616   6.6811 -2.905914 9.519446 
1 1 1   -7    2    8 o  136.239   4.6198  152.823   10.331  150.661   14.407  155.111   14.822  135.250   6.4878  137.227   6.5785 -1.976669 9.239509 
1 1 1   -7    2    9 o  150.363   5.4613  179.183   10.869  174.380   12.110  199.079   24.647  145.593   5.0661  155.134   9.6766 -9.540848 10.92259 
1 1 1   -7    2   10 o  150.832   4.6100  167.970   8.7861  219.215   21.946  158.189   9.5880  162.953   8.2027  138.711   4.2099 24.24130 9.219993 
1 1 1   -7    2   11 o  261.410   5.0935  552.310   19.876  591.993   37.383  536.673   23.467  267.547   8.5102  255.273   5.5991 12.27383 10.18695 
1 1 1   -7    2   12 o  275.128   5.0147  626.275   22.572  609.468   33.096  640.891   30.863  271.594   7.4220  278.663   6.7457 -7.069489 10.02949 
1 1 1   -7    2   13 o   85.517   10.059   72.714   12.583   26.963   18.796  109.869   16.939   56.125   18.004  114.910   8.9782 -58.78476 20.11869 
1 1 1   -7    2   14 o  266.694   4.6759  587.063   19.951  582.028   25.449  595.091   32.135  265.446   5.8393  267.943   7.3047 -2.496948 9.351800 
1 1 1   -7    2   15 o  102.233   4.8863   86.623   8.1990   86.156   11.435   87.117   11.763  101.961   6.8305  102.505   6.9891 -0.5439758 9.772592 
1 1 1   -7    2   16 o   67.511   6.2859   37.667   6.8710   47.481   10.282   29.748   9.2362   75.445   8.3005   59.578   9.4421 15.86717 12.57188 
1 1 1   -7    2   17 o   68.943   15.349   43.704   16.928   0.0000   0.0000   43.704   16.928  ?   ?    68.943   15.349      ?      ? 
1 1 1   -7    2   18 o  101.617   4.9906   82.654   7.9589   74.275   9.7138   99.768   13.882   94.350   6.2706  108.883   7.7655 -14.53264 9.981116 
1 1 1   -7    2   20 o   40.198   9.9095   13.997   7.3017   11.320   15.720   14.733   8.2451   40.201   15.959   40.196   11.752 0.4100800E-02 19.81906 
1 1 1   -7    2   21 o   55.358   7.1560   27.487   6.3554   28.968   8.8751   25.929   9.1049   57.548   9.3931   53.169   10.798 4.378765 14.31209 
1 1 1   -7    2   22 o   50.812   7.9578   24.992   7.0784   38.874   9.8434   10.126   10.186   66.567   9.0064   35.058   13.122 31.50816 15.91568 
1 1 1   -7    2   23 o   74.290   6.5879   46.406   7.8174   64.828   12.394   34.236   10.074   86.321   8.7451   62.258   9.8552 24.06337 13.17576 
1 1 1   -7    3    1 o  187.327   5.6203  288.552   16.370  286.274   20.107  293.030   28.191  186.395   6.5703  188.259   9.1205 -1.864716 11.24065 
1 1 1   -7    3    2 o  309.207   6.3112  769.841   30.519  856.100   52.961  726.957   37.342  321.569   10.031  296.844   7.6618 24.72525 12.62238 
1 1 1   -7    3    3 o  132.698   4.7702  134.359   8.7250  126.253   9.8044  165.216   19.128  123.902   4.8196  141.494   8.2336 -17.59251 9.540496 
1 1 1   -7    3    4 o  380.343   6.0882  1194.48   37.954  1208.56   52.338  1178.86   55.118  382.771   8.3280  377.915   8.8831 4.855896 12.17644 
1 1 1   -7    3    5 o  200.769   4.2046  331.592   13.832  330.892   18.966  332.387   20.218  200.556   5.7596  200.981   6.1271 -0.4246826 8.409140 
1 1 1   -7    3    6 o  395.260   6.2104  1288.44   40.222  1310.30   58.993  1269.46   54.983  398.328   9.0203  392.192   8.5386 6.135834 12.42071 
1 1 1   -7    3    7 o  123.002   6.5160  114.147   10.536  107.657   11.640  143.552   24.776  114.364   6.1992  131.639   11.463 -17.27500 13.03203 
1 1 1   -7    3    8 o   82.389   8.0160   45.037   9.2051   36.629   10.245   80.275   20.973   66.561   9.3742   98.216   13.006 -31.65541 16.03201 
1 1 1   -7    3    9 f  261.004   4.4711  560.648   19.059  556.293   25.625  566.041   28.514  259.914   6.0049  262.093   6.6261 -2.179718 8.942256 
1 1 1   -7    3   10 o   97.404   5.3490   78.290   8.5526   77.024   12.148   79.535   12.043   96.617   7.6580   98.191   7.4702 -1.574112 10.69805 
1 1 1   -7    3   11 o  144.366   4.9169  168.638   11.385  157.453   14.422  187.131   18.545  138.197   6.3562  150.534   7.5035 -12.33687 9.833843 
1 1 1   -7    3   12 o  144.594   6.1904  159.626   11.507  195.524   27.702  152.141   12.650  153.297   11.006  135.892   5.6695 17.40550 12.38081 
1 1 1   -7    3   13 o  275.680   5.0080  625.759   22.288  609.077   28.820  650.582   35.156  271.345   6.4690  280.015   7.6467 -8.669617 10.01601 
1 1 1   -7    3   14 o   88.700   8.3117   71.244   10.470   56.890   18.583   77.920   12.673   80.549   14.588   96.850   7.9698 -16.30159 16.62339 
1 1 1   -7    3   15 o  126.405   4.4078  131.217   8.9837  137.576   14.252  127.023   11.572  128.841   6.7372  123.970   5.6855 4.871002 8.815576 
1 1 1   -7    3   16 o  152.745   6.9989  180.359   12.699  173.518   13.712  221.585   33.661  144.728   5.7705  160.761   12.753 -16.03333 13.99781 
1 1 1   -7    3   17 f   47.625   7.8159   20.320   6.0374   24.272   8.4931   16.283   8.5839   52.527   10.216   42.722   11.832 9.805016 15.63189 
1 1 1   -7    3   18 o   52.761   10.207   24.653   8.5221   0.0000   0.0000   24.653   8.5221  ?   ?    52.761   10.207      ?      ? 
1 1 1   -7    3   19 o  159.423   3.8120  208.207   9.5259  223.419   16.320  200.346   11.732  163.453   6.0812  155.394   4.5983 8.059555 7.623980 
1 1 1   -7    3   20 o  107.539   4.7638   96.767   8.3609  103.505   12.679   91.583   11.121  110.729   6.9742  104.349   6.4913 6.379799 9.527699 
1 1 1   -7    3   21 o   63.925   6.7597   35.540   6.8401   44.655   10.348   28.467   9.1157   71.775   8.7809   56.076   10.280 15.69877 13.51947 
1 1 1   -7    3   22 o   22.863   7.9956 -12.1721   5.6736 -13.2605   6.0479  -4.1861   16.382   14.140   6.9994   31.586   14.378 -17.44625 15.99114 
1 1 1   -7    3   23 o   33.954   10.400   2.4545   7.7285   15.162   20.299   0.3003   8.3579   42.884   17.724   25.024   10.887 17.86008 20.80072 
1 1 1   -7    4    1 o  522.609   10.249  2274.05   84.989  2270.22  107.238  2280.52  139.364  523.000   12.488  522.217   16.254 0.7835693 20.49764 
1 1 1   -7    4    2 o  313.372   5.4692  809.944   28.124  833.109   39.549  786.245   40.003  317.933   7.5764  308.810   7.8897 9.123260 10.93841 
1 1 1   -7    4    3 o  418.117   6.6887  1440.36   45.683  1472.32   68.465  1414.72   61.333  422.181   9.8772  414.053   9.0220 8.128571 13.37740 
1 1 1   -7    4    4 o   68.041   8.7427   38.190   9.7670   38.190   9.7670   0.0000   0.0000   68.041   8.7427  ?   ?       ?      ? 
1 1 1   -7    4    5 o  160.281   4.2283  202.138   9.8233  192.430   11.337  231.376   19.676  152.990   4.5135  167.572   7.1514 -14.58215 8.456643 
1 1 1   -7    4    6 o   78.279   5.8707   48.396   7.3672   40.888   9.2758   61.225   12.125   70.418   8.0229   86.141   8.5729 -15.72313 11.74143 
1 1 1   -7    4    7 o  201.580   6.2144  322.664   14.811  317.173   16.033  354.612   38.674  196.370   4.9728  206.790   11.391 -10.42029 12.42886 
1 1 1   -7    4    8 o  227.041   4.8810  424.781   18.191  437.258   25.841  412.523   25.612  230.355   6.8324  223.727   6.9724 6.627670 9.761967 
1 1 1   -7    4    9 o  318.051   6.0309  837.923   29.926  843.299   37.029  827.798   50.815  319.834   7.0514  316.268   9.7858 3.566223 12.06173 
1 1 1   -7    4   10 o  284.987   4.8998  666.106   22.344  687.002   36.127  653.162   28.434  288.440   7.6286  281.534   6.1513 6.906494 9.799678 
1 1 1   -7    4   11 o  346.212   6.6848  999.581   36.791  973.517   59.620  1015.61   46.754  342.073   10.615  350.352   8.1278 -8.279449 13.36969 
1 1 1   -7    4   12 o  273.653   4.9233  616.651   21.953  634.561   33.361  602.974   29.154  277.052   7.3340  270.254   6.5703 6.797058 9.846645 
1 1 1   -7    4   13 o  149.778   4.5478  184.091   10.971  178.166   14.098  193.187   17.468  146.847   5.8473  152.708   6.9669 -5.860565 9.095505 
1 1 1   -7    4   14 o  208.454   5.7879  356.758   16.234  352.956   18.273  371.000   35.367  206.703   5.3842  210.206   10.247 -3.503708 11.57572 
1 1 1   -7    4   15 o  209.509   6.5492  352.093   16.802  391.895   41.991  344.506   18.334  214.891   11.901  204.127   5.4704 10.76425 13.09844 
1 1 1   -7    4   16 o  118.444   4.6717  115.596   8.9734  124.408   14.019  109.479   11.680  122.128   6.9912  114.760   6.1987 7.368172 9.343482 
1 1 1   -7    4   17 o  148.080   5.6066  184.190   12.706  181.622   15.370  189.733   22.582  147.266   6.3566  148.894   9.2374 -1.627838 11.21325 
1 1 1   -7    4   18 o  157.921   4.6762  209.755   12.076  204.492   17.754  214.287   16.475  155.898   6.9362  159.943   6.2735 -4.044296 9.352420 
1 1 1   -7    4   19 o  176.350   4.4028  252.647   11.499  242.228   13.478  280.521   22.045  170.650   4.8105  182.049   7.3754 -11.39818 8.805512 
1 1 1   -7    4   20 o  158.529   4.0244  207.631   9.7927  218.053   17.412  202.809   11.843  160.883   6.5917  156.176   4.6187 4.707062 8.048796 
1 1 1   -7    4   21 o   76.004   9.2750   59.889   10.042   37.620   17.009   71.802   12.441   60.734   16.589   91.273   8.3017 -30.53878 18.54998 
1 1 1   -7    4   22 o   63.728   9.3768   35.752   9.8112   35.752   9.8112   0.0000   0.0000   63.728   9.3768  ?   ?       ?      ? 
1 1 1   -7    4   23 o   35.606   7.6985   8.9924   6.8010   23.074   8.8986 -10.7847   10.546   49.193   11.261   22.019   10.501 27.17393 15.39697 
1 1 1   -7    5    1 o  347.865   5.7056  996.728   32.368  1005.33   48.780  989.959   43.264  349.122   8.5100  346.607   7.6024 2.515045 11.41125 
1 1 1   -7    5    2 o  138.520   5.4811  149.445   11.101  139.978   12.840  177.469   22.091  130.423   5.9960  146.617   9.1769 -16.19444 10.96213 
1 1 1   -7    5    3 o  183.404   4.6080  277.013   13.855  277.694   19.089  276.253   20.141  183.658   6.3304  183.150   6.6979 0.5083313 9.216032 
1 1 1   -7    5    4 o  159.625   4.8288  195.006   9.9700  186.507   10.986  234.706   23.742  150.618   4.4423  168.631   8.5752 -18.01233 9.657553 
1 1 1   -7    5    5 o  408.490   6.6212  1376.51   44.123  1364.27   59.029  1391.99   66.422  406.568   8.8429  410.412   9.8572 -3.843719 13.24240 
1 1 1   -7    5    6 o  115.835   6.7640  103.316   10.262   98.708   11.352  123.907   24.000  109.486   6.3152  122.184   11.964 -12.69831 13.52801 
1 1 1   -7    5    7 o  250.484   4.4691  514.278   17.918  527.582   28.914  505.983   22.830  253.017   6.9602  247.952   5.6079 5.065079 8.938266 
1 1 1   -7    5    8 o  234.910   4.3783  451.620   16.267  443.961   20.346  465.191   27.082  232.266   5.3352  237.554   6.9436 -5.287247 8.756585 
1 1 1   -7    5    9 o  134.604   5.0764  136.602   9.6771  175.412   20.553  125.549   10.969  145.701   8.5917  123.507   5.4093 22.19444 10.15271 
1 1 1   -7    5   10 o  116.360   6.8347  111.915   12.993  109.149   17.435  115.370   19.486  114.795   9.2502  117.925   10.064 -3.130188 13.66934 
1 1 1   -7    5   11 o  225.097   4.3445  417.449   16.017  413.822   21.854  421.659   23.543  224.072   5.9402  226.122   6.3413 -2.049149 8.688962 
1 1 1   -7    5   12 o   69.678   6.7485   40.473   7.7192   39.519   10.888   41.436   10.945   68.843   9.6331   70.513   9.4539 -1.670349 13.49708 
1 1 1   -7    5   13 o   68.136   7.0439   38.166   7.5481   29.266   9.8619   50.755   11.728   58.236   10.709   78.036   9.1537 -19.80045 14.08782 
1 1 1   -7    5   14 o  247.602   4.3955  507.571   17.794  508.284   24.096  506.716   26.388  247.889   5.9203  247.316   6.4985 0.5734558 8.790939 
1 1 1   -7    5   15 o  118.233   6.9944  104.475   10.146   98.621   10.999  137.892   26.279  109.137   6.1381  127.328   12.570 -18.19169 13.98870 
1 1 1   -7    5   16 o   54.741   9.7709   25.687   7.6370   24.646   8.6236   29.471   16.443   52.998   10.281   56.484   16.619 -3.486046 19.54177 
1 1 1   -7    5   17 o  107.317   5.2585   97.307   9.2165   93.816   13.600  100.272   12.533  105.371   7.8613  109.263   6.9863 -3.892242 10.51704 
1 1 1   -7    5   18 o   93.919   6.2243   69.823   8.3567   64.517   9.5379   87.351   17.336   87.625   6.6296  100.213   10.536 -12.58881 12.44860 
1 1 1   -7    5   19 o  154.526   4.0221  193.340   9.2237  216.158   17.653  184.771   10.818  159.961   6.7216  149.091   4.4192 10.86922 8.044194 
1 1 1   -7    5   20 o   68.840   6.2032   40.061   6.9358   34.590   9.0592   47.810   10.782   63.304   8.7161   74.376   8.8289 -11.07260 12.40644 
1 1 1   -7    5   21 o  128.043   4.6381  137.661   9.4794  145.066   15.478  133.217   11.991  130.326   7.2334  125.761   5.8075 4.565277 9.276297 
1 1 1   -7    5   22 o  149.760   5.7382  197.852   13.116  187.323   22.813  203.052   16.031  145.061   9.5785  154.459   6.3213 -9.397736 11.47636 
1 1 1   -7    6    1 o  281.568   5.9972  635.229   25.666  704.012   47.108  606.192   30.608  291.850   9.8309  271.286   6.8717 20.56317 11.99446 
1 1 1   -7    6    2 o  229.848   5.2338  421.684   17.488  406.834   20.272  464.890   34.577  222.376   5.5522  237.319   8.8739 -14.94281 10.46766 
1 1 1   -7    6    3 o  269.315   4.7814  597.152   21.132  592.884   29.379  601.727   30.418  268.329   6.6686  270.300   6.8539 -1.970398 9.562772 
1 1 1   -7    6    4 o  207.036   4.6196  347.000   14.949  372.245   25.790  334.227   18.345  212.522   7.3911  201.551   5.5437 10.97119 9.239106 
1 1 1   -7    6    5 o  372.496   7.0652  1148.50   40.687  1149.12   49.798  1147.27   70.568  373.147   8.1282  371.846   11.559 1.300842 14.13037 
1 1 1   -7    6    6 o  225.319   4.6485  408.033   15.128  397.282   17.506  439.736   30.061  219.778   4.8513  230.859   7.9309 -11.08102 9.296974 
1 1 1   -7    6    7 o  195.277   4.6639  301.715   12.749  290.984   14.494  338.395   26.797  188.091   4.6934  202.463   8.0611 -14.37201 9.327893 
1 1 1   -7    6    8 o   98.907   5.5636   78.897   8.9210   69.374   11.554   92.954   14.038   91.698   7.6743  106.117   8.0572 -14.41882 11.12715 
1 1 1   -7    6    9 o   80.703   11.672   54.213   15.466   54.213   15.466   0.0000   0.0000   80.703   11.672  ?   ?       ?      ? 
1 1 1   -7    6   10 o  131.940   4.6267  138.838   9.4028  130.497   11.315  157.458   16.905  125.851   5.4758  138.028   7.4593 -12.17678 9.253441 
1 1 1   -7    6   11 o   68.181   13.469   40.385   14.543   0.0000   0.0000   40.385   14.543  ?   ?    68.181   13.469      ?      ? 
1 1 1   -7    6   12 o  107.557   5.0799   95.561   8.9419   99.863   13.293   92.006   12.085  109.732   7.3783  105.382   6.9843 4.349594 10.15972 
1 1 1   -7    6   13 o  146.710   4.4175  177.256   10.533  183.926   16.213  172.385   13.854  149.014   6.6266  144.406   5.8433 4.608154 8.834926 
1 1 1   -7    6   14 o  125.320   6.7847  122.336   10.947  117.064   12.056  147.107   26.133  118.909   6.1753  131.731   12.083 -12.82269 13.56931 
1 1 1   -7    6   15 o  256.656   4.4282  545.921   18.509  540.081   24.603  553.537   28.096  255.248   5.8706  258.064   6.6311 -2.815796 8.856359 
1 1 1   -7    6   16 o   66.394   9.5798   46.361   9.3218   23.615   17.213   55.800   11.088   51.393   17.270   81.395   8.2973 -30.00186 19.15969 
1 1 1   -7    6   17 o  145.231   3.8092  175.200   9.0706  177.532   13.214  173.122   12.474  146.103   5.5084  144.359   5.2628 1.744614 7.618374 
1 1 1   -7    6   18 o  107.262   6.9667   93.603   10.026   89.813   11.216  108.680   22.369  103.495   6.6003  111.028   12.271 -7.533340 13.93343 
1 1 1   -7    6   19 o   85.935   5.4583   62.414   7.6651   58.592   10.253   67.258   11.541   83.050   7.5192   88.820   7.9142 -5.769508 10.91660 
1 1 1   -7    6   20 f   64.371   9.9416   29.847   7.9196   24.739   8.5664   59.893   20.776   52.102   10.378   76.640   16.960 -24.53795 19.88327 
1 1 1   -7    6   21 o   92.566   5.4252   73.405   8.2143   80.855   12.269   67.353   11.058   96.761   7.7228   88.370   7.6217 8.391212 10.85042 
1 1 1   -7    6   22 o   91.325   6.0047   72.112   8.9707   72.627   13.274   71.678   12.170   91.428   8.8429   91.221   8.1259 0.2066574 12.00944 
1 1 1   -7    7    1 o  366.863   5.9259  1111.11   35.691  1117.47   50.245  1104.64   50.709  367.937   8.3172  365.789   8.4433 2.148438 11.85181 
1 1 1   -7    7    2 o   92.656   6.7430   71.013   10.170   70.832   15.411   71.153   13.537   92.507   10.146   92.805   8.8839 -0.2978745 13.48604 
1 1 1   -7    7    3 o   37.575   11.315   3.5688   10.651   9.5991   11.332 -42.0935   31.184   37.865   13.903   37.286   17.856 0.5790825 22.63030 
1 1 1   -7    7    4 o   26.997   13.522 -71.3392   25.508   0.0000   0.0000 -71.3392   25.508  ?   ?    26.997   13.522      ?      ? 
1 1 1   -7    7    5 o  244.158   6.0204  483.732   22.162  514.072   40.887  471.109   26.372  249.208   9.9927  239.107   6.7177 10.10085 12.04080 
1 1 1   -7    7    6 o  307.030   5.9891  782.110   29.404  762.908   46.966  794.489   37.708  303.695   9.4191  310.365   7.3998 -6.670441 11.97820 
1 1 1   -7    7    7 o   32.652   9.3295   1.7485   8.6123 -17.8468   15.581   10.370   10.335   27.568   13.036   37.735   13.350 -10.16744 18.65895 
1 1 1   -7    7    8 o  173.165   4.3373  242.155   11.856  230.017   14.690  264.840   20.082  167.143   5.3530  179.186   6.8259 -12.04251 8.674525 
1 1 1   -7    7    9 f  171.923   4.6566  237.450   12.074  228.141   14.329  260.240   22.419  166.430   5.2439  177.416   7.6965 -10.98631 9.313133 
1 1 1   -7    7   10 o  169.820   4.4486  228.663   10.777  219.870   12.358  256.588   22.023  163.450   4.6050  176.190   7.6129 -12.73991 8.897293 
1 1 1   -7    7   11 o   92.029   6.0399   70.485   9.1234   69.493   13.005   71.446   12.802   91.373   8.6688   92.685   8.4128 -1.312508 12.07982 
1 1 1   -7    7   12 o   44.591   14.631   16.440   12.374   0.0000   0.0000   16.440   12.374  ?   ?    44.591   14.631      ?      ? 
1 1 1   -7    7   13 o  191.046   7.8018  265.648   13.936  257.455   14.514  362.310   49.856  176.631   5.0048  205.461   14.779 -28.82957 15.60370 
1 1 1   -7    7   14 o  255.683   4.3835  540.335   18.216  534.101   24.046  548.730   27.904  254.107   5.7635  257.260   6.6063 -3.152863 8.767015 
1 1 1   -7    7   15 o   99.991   4.8147   83.258   7.8978   87.571   11.433   79.321   10.923  102.466   6.7959   97.515   6.8221 4.951515 9.629393 
1 1 1   -7    7   16 o   51.506   10.662   23.797   8.7190   23.797   8.7190   0.0000   0.0000   51.506   10.662  ?   ?       ?      ? 
1 1 1   -7    7   17 o  114.656   7.5660   94.852   9.3253  143.997   28.912   89.146   9.8518  126.031   13.972  103.280   5.8098 22.75131 15.13205 
1 1 1   -7    7   18 o   79.620   6.0786   54.302   7.9461   53.970   11.203   54.637   11.273   79.376   8.5959   79.864   8.5968 -0.4881287 12.15713 
1 1 1   -7    7   19 o  104.104   5.7668   93.264   9.7446   98.798   13.109   86.429   14.568  107.938   7.3971  100.269   8.8490 7.669998 11.53354 
1 1 1   -7    7   20 o   83.624   8.7929   69.071   10.559   80.623   13.271   49.145   17.429   96.694   8.3592   70.554   15.472 26.14010 17.58588 
1 1 1   -7    7   21 o  109.151   7.6989  102.367   13.797   0.0000   0.0000  102.367   13.797  ?   ?   109.151   7.6989      ?      ? 
1 1 1   -7    7   22 o  104.893   5.5847   93.463   9.4634  107.792   15.111   84.217   12.139  111.065   8.2867   98.720   7.4889 12.34469 11.16930 
1 1 1   -7    8    1 o   52.304   13.582   19.755   14.164   23.679   15.980   5.3780   30.586   53.183   16.543   51.424   21.545 1.758915 27.16328 
1 1 1   -7    8    2 o  108.732   11.145   65.097   13.810   54.755   14.565  157.178   43.459   81.259   10.917  136.204   19.434 -54.94477 22.28984 
1 1 1   -7    8    3 o  173.831   4.9346  249.422   13.674  250.443   17.391  247.768   22.130  174.386   6.0739  173.277   7.7786 1.108948 9.869110 
1 1 1   -7    8    4 o  187.448   5.9862  290.282   18.336  289.487   27.273  290.938   24.769  187.158   8.8753  187.739   8.0355 -0.5810242 11.97249 
1 1 1   -7    8    5 o   70.877   9.7672   44.074   10.896   35.309   16.696   50.578   14.382   63.676   15.992   78.078   11.219 -14.40281 19.53439 
1 1 1   -7    8    6 o  100.137   7.8638   79.484   12.053   93.951   22.098   73.357   14.381  106.144   12.680   94.130   9.3049 12.01411 15.72759 
1 1 1   -7    8    7 o  330.314   8.2821  902.067   44.916   0.0000   0.0000  902.067   44.916  ?   ?   330.314   8.2821      ?      ? 
1 1 1   -7    8    8 o  258.781   5.3282  554.718   22.436  544.408   33.908  562.748   29.922  256.512   8.0510  261.050   6.9813 -4.537476 10.65630 
1 1 1   -7    8    9 o   97.732   7.9191   78.042   11.256   82.900   22.016   76.323   13.097   99.432   13.485   96.033   8.3062 3.399063 15.83827 
1 1 1   -7    8   10 o  111.581   5.2568  101.227   9.4663  113.883   15.142   93.108   12.128  117.127   7.8741  106.034   6.9666 11.09325 10.51354 
1 1 1   -7    8   11 o  168.670   4.4705  231.472   11.755  223.608   14.394  247.216   20.367  164.616   5.3256  172.725   7.1820 -8.108810 8.941046 
1 1 1   -7    8   12 o  186.321   3.9987  287.045   12.230  287.302   17.113  286.776   17.484  186.422   5.5909  186.221   5.7184 0.2007904 7.997343 
1 1 1   -7    8   13 o  147.396   5.1410  180.640   12.435  188.511   17.659  172.900   17.512  150.614   7.1411  144.179   7.3977 6.435150 10.28206 
1 1 1   -7    8   14 o  124.157   4.5248  127.285   9.1500  135.071   14.005  121.486   12.086  127.371   6.6969  120.943   6.0865 6.427803 9.049552 
1 1 1   -7    8   15 o   49.552   8.2119   22.016   6.5586   22.242   9.0418   21.766   9.5278   49.899   11.299   49.205   11.919 0.6943359 16.42380 
1 1 1   -7    8   16 o   59.468   9.7703   30.239   9.5396   0.0000   0.0000   30.239   9.5396  ?   ?    59.468   9.7703      ?      ? 
1 1 1   -7    8   17 o  103.616   5.6980   91.453   9.6310  101.116   13.457   81.306   13.790  109.478   7.4865   97.753   8.5918 11.72491 11.39592 
1 1 1   -7    8   18 o  111.093   6.7829  107.556   10.754  106.544   21.107  107.911   12.499  109.169   11.776  113.018   6.7356 -3.848694 13.56588 
1 1 1   -7    8   19 o   42.207   8.2074   14.655   5.9643   8.5725   7.4483   25.525   9.9574   32.130   11.337   52.284   11.871 -20.15448 16.41479 
1 1 1   -7    8   20 o   47.087   14.176   21.828   11.859   0.0000   0.0000   21.828   11.859  ?   ?    47.087   14.176      ?      ? 
1 1 1   -7    8   21 o  113.246   7.0670  109.978   13.140   0.0000   0.0000  109.978   13.140  ?   ?   113.246   7.0670      ?      ? 
1 1 1   -7    9    1 o  128.811   6.1572  130.183   12.325  117.226   14.872  158.600   22.024  119.196   7.5990  138.426   9.6902 -19.23002 12.31442 
1 1 1   -7    9    3 f   63.457   9.9072   37.761   14.194 -29.0013   24.469   71.617   17.425   34.091   16.183   92.823   11.433 -58.73211 19.81435 
1 1 1   -7    9    4 o   60.263   11.217   27.278   11.256   49.157   19.435   16.235   13.807   75.008   16.251   45.518   15.466 29.48972 22.43395 
1 1 1   -7    9    5 o  157.450   5.2837  202.783   13.104  198.110   16.281  211.379   22.080  155.019   6.3968  159.881   8.4113 -4.862228 10.56734 
1 1 1   -7    9    6 o  194.571   4.9557  305.158   15.023  290.226   18.327  335.736   26.227  187.641   5.9488  201.500   7.9276 -13.85846 9.911353 
1 1 1   -7    9    7 o  138.464   5.3205  150.215   11.061  139.321   13.000  178.776   21.049  129.997   6.0908  146.931   8.7253 -16.93416 10.64092 
1 1 1   -7    9    8 o  137.020   5.6320  137.787   10.812  123.768   12.157  190.841   23.650  122.486   6.0452  151.553   9.5043 -29.06697 11.26394 
1 1 1   -7    9    9 f  226.799   5.1951  407.380   16.651  390.133   18.995  464.621   34.605  217.430   5.3208  236.169   8.9245 -18.73869 10.39023 
1 1 1   -7    9   10 o  153.213   6.2773  194.883   14.436  196.931   26.488  194.018   17.219  153.345   10.521  153.080   6.8507 0.2649078 12.55463 
1 1 1   -7    9   11 o  119.744   4.8389  118.610   9.4625  115.849   12.677  122.084   14.219  118.230   6.5307  121.257   7.1420 -3.027145 9.677763 
1 1 1   -7    9   12 o   65.658   9.4608   36.129   10.199   36.129   10.199   0.0000   0.0000   65.658   9.4608  ?   ?       ?      ? 
1 1 1   -7    9   13 f  171.372   4.2906  240.845   11.454  235.306   14.049  251.821   19.778  168.719   5.0718  174.024   6.9219 -5.305359 8.581121 
1 1 1   -7    9   14 o   46.015   9.2598   19.418   7.4619   23.016   9.6489   14.064   11.770   50.753   11.802   41.276   14.272 9.477272 18.51957 
1 1 1   -7    9   15 o  138.821   5.4565  162.255   12.219  161.827   15.868  162.878   19.150  138.929   6.9566  138.714   8.4083 0.2147064 10.91305 
1 1 1   -7    9   16 o  109.606   5.0603   97.773   8.7423   89.399   10.753  114.104   15.016  103.243   6.3433  115.970   7.8861 -12.72737 10.12064 
1 1 1   -7    9   17 o   32.567   10.871   9.0418   6.8196   9.0418   6.8196   0.0000   0.0000   32.567   10.871  ?   ?       ?      ? 
1 1 1   -7    9   18 o   99.421   7.2628   79.862   9.0238   76.468   9.8738   97.065   22.231   95.365   6.3060  103.476   13.085 -8.110649 14.52567 
1 1 1   -7    9   19 o   86.920   8.9620   68.290   10.150   72.069   21.710   67.232   11.483   85.312   16.089   88.528   7.8998 -3.216278 17.92405 
1 1 1   -7    9   20 o   46.193   7.9835   14.678   6.1843   5.6698   7.2990   37.601   11.643   28.664   11.020   63.722   11.554 -35.05795 15.96703 
1 1 1   -7    9   21 o  112.288   9.7473  111.661   17.970   0.0000   0.0000  111.661   17.970  ?   ?   112.288   9.7473      ?      ? 
1 1 1   -7   10    1 o  251.616   5.8567  521.687   24.195  521.687   24.195   0.0000   0.0000  251.616   5.8567  ?   ?       ?      ? 
1 1 1   -7   10    2 o   72.159   10.157   44.175   11.781   57.186   17.426   33.222   15.989   82.708   12.832   61.610   15.747 21.09852 20.31333 
1 1 1   -7   10    3 o  324.036   7.3939  853.204   38.430  786.798   48.617  963.799   62.741  307.927   9.6161  340.146   11.234 -32.21912 14.78782 
1 1 1   -7   10    4 o   37.273   10.887  -3.9559   11.192   15.735   18.802 -14.7605   13.928   48.096   17.862   26.450   12.451 21.64618 21.77364 
1 1 1   -7   10    5 o  130.083   7.5825  131.281   14.218  160.864   29.094  122.001   16.296  138.714   12.775  121.451   8.1724 17.26380 15.16508 
1 1 1   -7   10    6 o  106.801   6.8084   93.759   11.522   91.170   14.419   98.334   19.165  104.930   8.3696  108.673   10.741 -3.743073 13.61684 
1 1 1   -7   10    7 o  252.259   5.7732  501.735   19.222  484.701   21.370  573.912   43.991  242.401   5.3695  262.116   10.222 -19.71518 11.54630 
1 1 1   -7   10    8 o  196.936   4.8336  314.928   14.188  306.572   16.744  336.209   26.719  192.738   5.2910  201.134   8.0908 -8.395782 9.667236 
1 1 1   -7   10    9 o  185.448   4.6020  273.223   12.162  262.471   13.939  307.526   24.897  178.439   4.7577  192.457   7.8790 -14.01804 9.204022 
1 1 1   -7   10   10 f  111.522   5.3886   86.432   8.2130   74.934   9.1041  136.694   19.035   95.179   5.8259  127.866   9.0667 -32.68713 10.77712 
1 1 1   -7   10   11 o  117.283   5.3356  112.651   10.110  124.137   16.068  105.123   13.008  122.055   8.0181  112.510   7.0416 9.544716 10.67118 
1 1 1   -7   10   12 o  101.211   13.219   87.815   21.966   87.815   21.966   0.0000   0.0000  101.211   13.219  ?   ?       ?      ? 
1 1 1   -7   10   13 o  162.057   6.0333  217.560   14.884  211.661   17.861  230.964   26.924  159.255   6.8310  164.859   9.9468 -5.603363 12.06655 
1 1 1   -7   10   14 o   57.583   8.7257   28.284   8.2496   28.284   8.2496   0.0000   0.0000   57.583   8.7257  ?   ?       ?      ? 
1 1 1   -7   10   15 o  100.565   5.8836   86.337   9.6551   96.945   13.653   75.725   13.656  106.991   7.7720   94.138   8.8352 12.85282 11.76714 
1 1 1   -7   10   16 o   42.511   7.8736   16.968   5.7377   21.241   7.5035   10.953   8.9036   48.919   9.6848   36.103   12.417 12.81603 15.74720 
1 1 1   -7   10   17 o   47.535   10.208   14.393   6.6034   10.969   7.1143   35.692   17.745   35.235   11.051   59.835   17.167 -24.60006 20.41648 
1 1 1   -7   10   18 o   83.844   5.9006   59.773   8.0536   53.723   10.581   68.105   12.418   78.967   8.1607   88.721   8.5247 -9.753693 11.80111 
1 1 1   -7   10   19 o   41.052   8.1547   13.348   5.6229   8.1254   6.7645   25.026   10.115   30.939   10.813   51.166   12.210 -20.22769 16.30939 
1 1 1   -7   10   20 o   43.951   8.6303   18.447   6.2845   18.432   7.8119   18.475   10.580   44.361   10.822   43.541   13.447 0.8205147 17.26059 
1 1 1   -7   11    1 o   97.231   10.858   71.564   15.962   48.559   19.305  121.275   28.378   74.388   16.260  120.074   14.394 -45.68580 21.71594 
1 1 1   -7   11    2 o  112.524   7.2540   75.230   4.3706   73.807   4.4164  142.796   30.432   94.772   2.8383  130.276   14.228 -35.50436 14.50793 
1 1 1   -7   11    3 o  149.214   15.319  188.562   37.529   0.0000   0.0000  188.562   37.529  ?   ?   149.214   15.319      ?      ? 
1 1 1   -7   11    4 o  156.297   8.3243  192.396   18.573  230.923   38.376  180.611   21.225  165.151   14.153  147.443   8.7677 17.70834 16.64856 
1 1 1   -7   11    5 o  103.203   9.2712   88.775   15.710   88.775   15.710   0.0000   0.0000  103.203   9.2712  ?   ?       ?      ? 
1 1 1   -7   11    6 o  120.577   5.9942  121.032   11.830  121.745   16.137  120.203   17.393  121.027   8.1210  120.126   8.8187 0.9011459 11.98831 
1 1 1   -7   11    7 o   49.893   11.219   21.181   10.418   17.706   15.141   24.304   14.356   47.053   16.192   52.732   15.532 -5.679398 22.43702 
1 1 1   -7   11    8 o  191.993   4.4646  305.026   14.067  307.328   20.228  302.869   19.577  192.674   6.3943  191.312   6.2324 1.362671 8.929163 
1 1 1   -7   11    9 o  195.700   4.9060  306.734   13.431  297.368   15.287  338.428   28.122  189.854   4.9042  201.545   8.4985 -11.69133 9.811995 
1 1 1   -7   11   10 o   85.988   10.317   75.304   12.154   90.578   14.703   42.357   21.595  104.116   8.6012   67.860   18.756 36.25591 20.63444 
1 1 1   -7   11   11 o   43.792   14.723   15.992   12.511   0.0000   0.0000   15.992   12.511  ?   ?    43.792   14.723      ?      ? 
1 1 1   -7   11   12 o  129.767   5.1451  132.516   10.267  118.744   12.254  164.953   18.806  119.441   6.2486  140.094   8.1758 -20.65251 10.29019 
1 1 1   -7   11   13 o  109.380   7.1256  106.009   11.758   96.153   20.635  110.748   14.308  104.335   12.046  114.424   7.6157 -10.08946 14.25119 
1 1 1   -7   11   14 o   99.195   5.1373   82.554   8.3478   88.623   12.318   77.399   11.352  102.534   7.3171   95.857   7.2130 6.676857 10.27464 
1 1 1   -7   11   15 o  153.076   3.8749  194.075   9.5836  201.526   15.068  189.014   12.419  155.347   5.9076  150.804   5.0159 4.543091 7.749758 
1 1 1   -7   11   16 o   94.872   6.2291   77.184   9.0363   76.505   10.947   78.636   16.007   95.045   7.0153   94.698   10.295 0.3464279 12.45816 
1 1 1   -7   11   17 o   93.417   5.6576   74.134   8.6089   80.359   13.204   69.530   11.354   96.633   8.3221   90.201   7.6665 6.431946 11.31517 
1 1 1   -7   11   18 o   88.043   7.5562   66.348   10.923   66.348   10.923   0.0000   0.0000   88.043   7.5562  ?   ?       ?      ? 
1 1 1   -7   11   19 o  122.100   7.0064  127.375   14.046  127.375   14.046   0.0000   0.0000  122.100   7.0064  ?   ?       ?      ? 
1 1 1   -7   12    1 o   43.849   11.739   3.5257   13.935 -22.2253   20.034   27.659   19.394   31.038   14.707   56.660   18.300 -25.62203 23.47786 
1 1 1   -7   12    2 o  123.475   11.521  128.269   23.357   0.0000   0.0000  128.269   23.357  ?   ?   123.475   11.521      ?      ? 
1 1 1   -7   12    3 o  268.869   5.4002  601.556   23.374  608.812   30.327  590.938   36.684  271.165   6.8117  266.573   8.3815 4.591888 10.80042 
1 1 1   -7   12    4 o   41.872   10.678  -0.8548   12.143 -27.6598   16.641   29.674   17.759   25.715   12.492   58.030   17.321 -32.31467 21.35574 
1 1 1   -7   12    5 o  108.300   11.207   74.035   14.551   63.887   15.529  147.075   41.661   87.274   10.838  129.326   19.620 -42.05174 22.41460 
1 1 1   -7   12    6 o   71.836   11.904   43.657   14.041   43.657   14.041   0.0000   0.0000   71.836   11.904  ?   ?       ?      ? 
1 1 1   -7   12    7 f  151.704   5.3292  178.053   10.860  169.104   12.108  214.850   24.554  143.117   5.1530  160.290   9.3299 -17.17221 10.65835 
1 1 1   -7   12    8 o  142.024   5.1447  167.321   11.986  174.185   17.413  161.142   16.523  144.776   7.3256  139.273   7.2256 5.502716 10.28949 
1 1 1   -7   12    9 o   42.400   13.513   15.199   10.602   15.199   10.602   0.0000   0.0000   42.400   13.513  ?   ?       ?      ? 
1 1 1   -7   12   10 o   88.491   6.4727   64.802   9.2864   58.638   12.030   73.893   14.608   83.475   8.7775   93.506   9.5152 -10.03114 12.94536 
1 1 1   -7   12   11 o   84.370   5.9860   60.155   8.2568   65.645   11.592   54.501   11.764   88.408   7.9857   80.331   8.9194 8.076805 11.97192 
1 1 1   -7   12   12 o  127.592   4.5060  136.008   9.4166  141.076   13.902  131.711   12.800  129.721   6.5271  125.464   6.2139 4.257294 9.011981 
1 1 1   -7   12   13 o  126.479   5.1694  126.299   9.7472  115.535   11.382  155.902   18.876  117.601   5.8949  135.356   8.4935 -17.75424 10.33871 
1 1 1   -7   12   14 o   96.523   8.2839   73.157   10.301   96.530   24.867   68.316   11.317  103.110   14.688   89.935   7.6644 13.17525 16.56787 
1 1 1   -7   12   15 o  112.806   4.8494  107.644   8.9656  107.310   12.311  108.022   13.082  112.719   6.6522  112.894   7.0580 -0.1749344 9.698831 
1 1 1   -7   12   16 o  111.241   7.5218   87.501   8.1354   82.827   8.4888  140.156   28.492   99.573   5.1924  122.909   14.119 -23.33556 15.04353 
1 1 1   -7   12   17 o   26.207   7.8544   2.0473   5.0276   2.0069   5.6928   2.1905   10.717   22.933   9.4222   29.480   12.569 -6.546329 15.70879 
1 1 1   -7   12   18 o  144.939   5.3438  179.221   12.308  184.292   20.191  176.222   15.527  145.794   8.4347  144.085   6.5636 1.709641 10.68761 
1 1 1   -7   12   19 o   56.972   8.7886   28.178   8.2210   28.178   8.2210   0.0000   0.0000   56.972   8.7886  ?   ?       ?      ? 
1 1 1   -7   13    1 o   34.313   9.2618   7.3710   4.2752   7.6796   4.3975   2.0503   18.258   29.965   8.5293   38.662   16.443 -8.696859 18.52365 
1 1 1   -7   13    2 o  200.933   6.6628  329.670   17.647  324.095   19.694  352.375   39.745  197.880   6.0617  203.986   11.867 -6.106430 13.32567 
1 1 1   -7   13    3 o  125.656   8.5302  134.053   17.451  132.032   26.308  135.640   23.319  124.537   12.866  126.775   11.203 -2.237816 17.06031 
1 1 1   -7   13    4 o   84.660   7.9894   66.739   8.9942   72.837   10.537   50.369   17.263   93.737   6.8467   75.583   14.438 18.15388 15.97871 
1 1 1   -7   13    5 o   45.727   9.3017   12.095   4.1767   11.126   4.3094   27.109   16.960   35.944   7.5426   55.510   17.006 -19.56601 18.60335 
1 1 1   -7   13    6 f  130.376   5.8575  136.135   11.872  125.221   14.375  159.549   21.056  122.760   7.1321  137.991   9.2936 -15.23093 11.71491 
1 1 1   -7   13    7 o  105.556   6.8849   93.956   11.851  104.887   16.613   82.630   16.910  111.997   9.0346   99.115   10.391 12.88198 13.76971 
1 1 1   -7   13    8 o  115.504   10.835   94.425   12.848   88.676   13.483  151.186   42.363  102.945   7.9768  128.063   20.148 -25.11839 21.66946 
1 1 1   -7   13    9 o   82.854   11.021   58.762   14.992   0.0000   0.0000   58.762   14.992  ?   ?    82.854   11.021      ?      ? 
1 1 1   -7   13   10 o   87.604   6.3814   65.375   9.1528   70.209   12.869   60.427   13.021   91.022   8.6108   84.186   9.4202 6.836891 12.76271 
1 1 1   -7   13   11 o   72.339   7.2319   43.204   8.4311   35.660   10.783   55.071   13.524   64.525   10.178   80.153   10.277 -15.62842 14.46386 
1 1 1   -7   13   12 o   61.900   9.5653   32.988   9.7213   32.988   9.7213   0.0000   0.0000   61.900   9.5653  ?   ?       ?      ? 
1 1 1   -7   13   13 o   50.393   7.8682   23.304   6.2598   25.474   7.8574   19.534   10.357   54.665   8.7545   46.121   13.076 8.543896 15.73631 
1 1 1   -7   13   14 o   20.173   8.7411  -0.2911   5.3439  -0.2911   5.3439   0.0000   0.0000   20.173   8.7411  ?   ?       ?      ? 
1 1 1   -7   13   15 f   43.795   12.270   13.406   13.739   2.3370   19.847   23.593   19.039   37.868   16.618   49.722   18.056 -11.85403 24.53925 
1 1 1   -7   13   16 o   57.001   7.5050   30.238   6.6800   35.285   8.8790   23.655   10.140   63.933   8.4587   50.069   12.400 13.86361 15.01004 
1 1 1   -7   13   17 o  109.056   5.8887   96.811   9.5555  119.706   18.523   88.508   11.154  116.186   9.7098  101.926   6.6653 14.26028 11.77741 
1 1 1   -7   13   18 o   50.285   8.0438   26.899   6.9546   36.344   8.6439   9.5637   11.711   64.887   8.1136   35.682   13.892 29.20454 16.08768 
1 1 1   -7   14    1 o   90.261   7.7478   70.075   9.1253   70.982   10.233   66.551   20.168   92.491   6.7383   88.032   13.954 4.459114 15.49559 
1 1 1   -7   14    2 o  122.837   7.7080  103.619   9.7803   97.731   10.266  161.423   32.167  108.689   5.7529  136.984   14.302 -28.29469 15.41594 
1 1 1   -7   14    3 o   41.634   16.547   9.1918   16.918   0.0000   0.0000   9.1918   16.918  ?   ?    41.634   16.547      ?      ? 
1 1 1   -7   14    4 o   57.321   8.9342   35.811   6.5042   39.628   7.0806   15.196   16.457   69.165   6.2351   45.476   16.745 23.68966 17.86830 
1 1 1   -7   14    5 o  162.268   4.0193  213.727   10.514  240.750   16.887  196.621   13.436  170.383   6.0366  154.154   5.3084 16.22870 8.038594 
1 1 1   -7   14    6 o  113.591   5.9582  106.053   10.950  135.424   16.808   84.398   14.432  127.069   8.0565  100.114   8.7803 26.95512 11.91636 
1 1 1   -7   14    7 o   66.270   13.525   38.508   12.309   37.448   13.293   44.878   32.592   64.640   12.976   67.900   23.733 -3.259140 27.04928 
1 1 1   -7   14    8 o   93.539   6.9289   74.458   10.524   73.465   13.862   75.809   16.170   93.055   9.0732   94.023   10.474 -0.9678497 13.85777 
1 1 1   -7   14    9 o   88.141   6.4504   65.055   9.0847   61.086   11.450   71.796   14.925   84.902   8.2141   91.380   9.9478 -6.477859 12.90077 
1 1 1   -7   14   10 o   44.980   11.299   18.713   10.815   25.003   11.397 -38.1705   34.273   52.099   13.283   37.860   18.281 14.23870 22.59733 
1 1 1   -7   14   11 o   63.156   7.6806   34.569   7.4893   32.734   9.3289   37.894   12.561   61.774   9.1979   64.539   12.303 -2.765079 15.36126 
1 1 1   -7   14   12 o  111.555   5.4602  103.413   9.7076   97.097   12.181  114.408   16.071  107.338   6.9118  115.772   8.4548 -8.434494 10.92049 
1 1 1   -7   14   13 o   67.230   7.0742   31.161   6.7218   22.618   7.5958   62.008   14.433   50.371   9.5337   84.090   10.454 -33.71903 14.14835 
1 1 1   -7   14   14 o   79.501   10.294   50.005   8.9849   46.477   9.5780   75.874   25.935   73.706   7.9147   85.297   19.005 -11.59081 20.58727 
1 1 1   -7   14   15 o   40.805   13.598   15.362   10.673   0.0000   0.0000   15.362   10.673  ?   ?    40.805   13.598      ?      ? 
1 1 1   -7   14   16 o  138.378   5.0280  160.599   11.423  160.599   11.423   0.0000   0.0000  138.378   5.0280  ?   ?       ?      ? 
1 1 1   -7   14   17 o   34.518   7.3956   11.336   5.4950   17.408   6.5547  -3.0219   10.079   43.753   9.4044   25.284   11.417 18.46888 14.79128 
1 1 1   -7   15    1 o   80.547   11.375   56.122   14.584   77.751   23.524   42.618   18.587   93.552   15.315   67.543   16.824 26.00928 22.75060 
1 1 1   -7   15    2 o  120.820   6.3694  125.877   11.191  129.218   13.198  117.326   21.114  124.551   6.4537  117.089   10.983 7.462334 12.73873 
1 1 1   -7   15    3 o  125.197   10.999  134.219   22.609   0.0000   0.0000  134.219   22.609  ?   ?   125.197   10.999      ?      ? 
1 1 1   -7   15    4 o   69.367   8.4297   34.501   6.1769   32.198   6.5340   53.848   18.941   62.167   6.4015   76.567   15.597 -14.39990 16.85932 
1 1 1   -7   15    5 o   61.352   10.018   21.625   12.887  -8.4749   16.118   74.958   21.454   30.813   14.116   91.890   14.220 -61.07698 20.03664 
1 1 1   -7   15    6 o   45.800   6.9997   17.664   5.2636   17.664   5.2636   0.0000   0.0000   45.800   6.9997  ?   ?       ?      ? 
1 1 1   -7   15    7 o   49.769   8.6584   13.058   4.3880   10.977   4.5645   38.413   15.934   35.412   8.0350   64.127   15.340 -28.71561 17.31681 
1 1 1   -7   15    8 o   42.434   10.187   13.549   8.5483   7.2527   10.799   24.114   13.989   34.055   13.317   50.814   15.419 -16.75875 20.37411 
1 1 1   -7   15    9 o  118.463   6.0618  118.394   11.678  110.420   15.303  129.511   18.068  113.944   8.1800  122.982   8.9483 -9.037956 12.12366 
1 1 1   -7   15   10 o   64.317   8.7316   33.171   8.2229   26.809   9.6407   50.155   15.752   54.624   11.127   74.009   13.459 -19.38482 17.46320 
1 1 1   -7   15   11 o   28.307   7.7002   2.0433   6.4392   11.201   7.5445 -22.5235   12.357   35.547   11.407   21.067   10.347 14.47940 15.40033 
1 1 1   -7   15   12 o   38.897   18.467 -22.1293   31.890   0.0000   0.0000 -22.1293   31.890  ?   ?    38.897   18.467      ?      ? 
1 1 1   -7   15   13 f   40.812   7.5803   16.867   6.2298   24.424   7.4706  -0.3859   11.288   53.153   8.5603   28.471   12.513 24.68201 15.16065 
1 1 1   -7   15   14 o   15.419   5.5161  -6.0887   2.9638  -5.0597   3.0951 -17.4532   10.286   11.186   5.4233   19.652   9.6073 -8.466523 11.03228 
1 1 1   -7   15   15 f   42.324   13.838   17.139   11.072   0.0000   0.0000   17.139   11.072  ?   ?    42.324   13.838      ?      ? 
1 1 1   -7   15   16 f   35.775   13.527   10.338   10.882   0.0000   0.0000   10.338   10.882  ?   ?    35.775   13.527      ?      ? 
1 1 1   -7   16    1 o  106.599   10.254   97.671   17.545   75.609   22.535  131.624   27.956   91.627   14.979  121.571   14.006 -29.94459 20.50725 
1 1 1   -7   16    2 o  120.272   6.3037  125.215   11.318  129.086   13.592  116.462   20.438  124.231   6.6638  116.313   10.702 7.918106 12.60749 
1 1 1   -7   16    3 o   82.300   13.602   59.844   18.379   0.0000   0.0000   59.844   18.379  ?   ?    82.300   13.602      ?      ? 
1 1 1   -7   16    4 o   59.588   11.253   27.825   12.563   60.176   20.295   7.7297   15.996   80.273   15.961   38.904   15.867 41.36881 22.50528 
1 1 1   -7   16    5 o   93.373   12.010   76.657   18.413   76.657   18.413   0.0000   0.0000   93.373   12.010  ?   ?       ?      ? 
1 1 1   -7   16    6 o  111.549   7.7383  104.205   13.560   94.071   16.591  124.595   23.532  104.457   9.6735  118.640   12.081 -14.18234 15.47657 
1 1 1   -7   16    7 o   53.959   8.2274   32.826   5.7876   36.767   6.3640   13.979   13.918   66.340   5.8427   41.578   15.383 24.76241 16.45483 
1 1 1   -7   16    8 o   99.891   7.9477   80.030   12.355  111.817   22.261   65.880   14.852  112.581   12.043   87.200   10.374 25.38096 15.89530 
1 1 1   -7   16    9 o   57.478   7.8390   19.750   4.3736   17.632   4.5492   45.600   15.892   45.816   6.0476   69.139   14.465 -23.32296 15.67801 
1 1 1   -7   16   10 o   34.956   9.2539   7.3855   6.9238   3.5391   8.4279   15.371   12.144   28.202   11.511   41.709   14.492 -13.50718 18.50783 
1 1 1   -7   16   11 o   80.516   10.200   56.861   13.484   0.0000   0.0000   56.861   13.484  ?   ?    80.516   10.200      ?      ? 
1 1 1   -7   16   12 o   90.499   7.3255   69.873   10.885   69.873   10.885   0.0000   0.0000   90.499   7.3255  ?   ?       ?      ? 
1 1 1   -7   16   13 o   58.229   8.3945   33.229   6.8793   35.222   7.9902   27.519   13.524   64.044   7.5988   52.415   14.971 11.62943 16.78899 
1 1 1   -7   16   14 o   48.979   8.9581   17.921   5.6496   15.354   6.1255   32.545   14.619   41.138   9.2889   56.821   15.320 -15.68386 17.91621 
1 1 1   -7   16   15 o   65.074   8.1581   41.040   8.0705   50.858   10.643   27.757   12.380   76.710   8.4503   53.437   13.958 23.27248 16.31626 
1 1 1   -7   17    1 o   65.309   12.190   32.280   14.233   77.364   25.168   11.079   17.258   89.130   17.821   41.488   16.638 47.64177 24.38064 
1 1 1   -7   17    2 o   24.928   8.5974 -28.0033   11.742 -61.6595   21.496 -13.6905   14.018   23.733   11.958   26.124   12.356 -2.390497 17.19477 
1 1 1   -7   17    3 o  110.479   11.686  106.938   21.197   0.0000   0.0000  106.938   21.197  ?   ?   110.479   11.686      ?      ? 
1 1 1   -7   17    4 o   36.301   8.3037   11.611   4.8417   11.611   4.8417   0.0000   0.0000   36.301   8.3037  ?   ?       ?      ? 
1 1 1   -7   17    5 o   70.867   8.3315   41.040   7.1594   38.977   7.8295   51.564   17.687   67.986   7.0142   73.748   15.115 -5.761795 16.66299 
1 1 1   -7   17    6 o   35.004   8.1588   11.341   4.5977   12.644   4.8417  -0.6103   14.668   37.831   8.0426   32.177   14.198 5.653229 16.31752 
1 1 1   -7   17    7 o   40.595   10.358   5.0465   10.435   30.673   16.548 -11.8704   13.445   55.382   16.762   25.808   12.174 29.57446 20.71688 
1 1 1   -7   17    8 f   25.982   6.4938   5.8154   3.4613   8.0366   3.5658 -30.4414   14.406   30.242   7.2709   21.722   10.762 8.520365 12.98755 
1 1 1   -7   17    9 o  118.026   10.271  122.392   19.904   0.0000   0.0000  122.392   19.904  ?   ?   118.026   10.271      ?      ? 
1 1 1   -7   17   10 o   14.746   5.5109  -0.7840   1.1806  -0.5649   1.1851 -29.2184   13.502   8.7683   3.9411   20.724   10.293 -11.95551 11.02180 
1 1 1   -7   17   11 o   83.167   6.9489   62.533   8.1025   64.420   9.4152   57.143   15.908   87.194   6.5766   79.139   12.243 8.054901 13.89772 
1 1 1   -7   17   12 o   49.049   14.003   18.536   20.501   43.761   26.340 -20.2288   32.653   60.239   21.313   37.860   18.168 22.37989 28.00616 
1 1 1   -7   17   13 o   30.269   8.0347   7.2034   4.5589   7.8562   4.9432   3.4885   11.793   29.652   9.1970   30.886   13.177 -1.234581 16.06943 
1 1 1   -7   17   14 o   56.142   8.4643   33.409   7.4019   40.804   9.0751   18.713   12.793   68.587   8.0588   43.698   14.887 24.88927 16.92850 
1 1 1   -7   18    1 o   59.885   18.065   36.645   19.242   0.0000   0.0000   36.645   19.242  ?   ?    59.885   18.065      ?      ? 
1 1 1   -7   18    2 o   69.131   7.3858   40.546   8.3832   40.546   8.3832   0.0000   0.0000   69.131   7.3858  ?   ?       ?      ? 
1 1 1   -7   18    3 o  110.922   6.9906  103.926   12.731  103.926   12.731   0.0000   0.0000  110.922   6.9906  ?   ?       ?      ? 
1 1 1   -7   18    4 o   54.901   12.352   24.470   13.017   49.644   21.875   10.668   16.197   69.642   18.726   40.161   16.114 29.48158 24.70430 
1 1 1   -7   18    5 o   81.998   7.5969   47.591   7.0708   43.718   7.5173   77.323   20.826   72.100   6.3502   91.897   13.803 -19.79615 15.19380 
1 1 1   -7   18    6 o   27.461   8.1026   3.7964   3.3264   3.9792   3.4162   0.4535   14.607   22.409   7.6922   32.514   14.263 -10.10578 16.20524 
1 1 1   -7   18    7 o  118.961   7.8458  118.111   13.926  106.880   16.278  148.771   26.897  110.876   8.9420  127.046   12.894 -16.16992 15.69160 
1 1 1   -7   18    8 o   82.301   6.8291   63.194   7.2264   66.163   8.1673   52.490   15.508   88.774   5.6034   75.828   12.456 12.94554 13.65817 
1 1 1   -7   18    9 o   51.398   8.5455   20.476   5.1298   19.022   5.4704   31.073   14.769   47.250   7.0513   55.545   15.569 -8.294209 17.09104 
1 1 1   -7   18   10 o   41.047   8.0289   17.367   4.9293   18.869   5.2854   7.3406   13.659   47.003   6.8488   35.091   14.524 11.91175 16.05773 
1 1 1   -7   18   11 o   59.378   5.3434   29.673   5.2093   29.673   5.2093   0.0000   0.0000   59.378   5.3434  ?   ?       ?      ? 
1 1 1   -7   18   12 o   64.655   8.0652   44.698   5.8178   47.990   6.3854   28.608   14.115   75.724   5.1359   53.586   15.291 22.13792 16.13045 
1 1 1   -7   19    1 o   42.224   18.729   5.5161   25.853   5.5161   25.853   0.0000   0.0000   42.224   18.729  ?   ?       ?      ? 
1 1 1   -7   19    2 o   36.048   11.305  -3.7345   14.707 -32.8384   24.725   12.202   18.296   30.678   14.976   41.418   16.939 -10.73961 22.60992 
1 1 1   -7   19    3 o   42.185   9.2294   17.009   5.6033   17.876   5.9019   9.0841   17.843   44.931   8.3062   39.439   16.484 5.491737 18.45881 
1 1 1   -7   19    4 o   48.191   9.3693   22.211   6.0857   22.820   6.4897   17.774   17.522   51.645   7.6535   44.737   17.104 6.907841 18.73851 
1 1 1   -7   19    5 o   95.662   7.5078   83.976   11.253  105.273   15.438   59.832   16.437  110.353   8.5204   80.971   12.364 29.38260 15.01552 
1 1 1   -7   19    6 o  105.313   8.2811  100.544   14.281  104.980   21.129   96.813   19.377  107.185   12.006  103.442   11.409 3.742424 16.56228 
1 1 1   -7   19    7 o   35.265   8.4602   11.136   4.6576   11.825   4.9120   5.0018   14.662   36.187   8.4248   34.343   14.674 1.843964 16.92043 
1 1 1   -7   19    8 o   79.250   7.7327   58.374   7.4486   59.464   8.3098   53.920   16.802   83.923   6.0308   74.578   14.241 9.345230 15.46540 
1 1 1   -7   19    9 o   39.792   6.3819   20.191   5.5505   27.873   5.9741 -28.2875   15.008   57.210   6.3601   22.373   11.066 34.83734 12.76375 
1 1 1   -7   19   10 o   44.497   5.8031   16.662   4.2396   16.662   4.2396   0.0000   0.0000   44.497   5.8031  ?   ?       ?      ? 
1 1 1   -7   20    1 o  119.143   8.4666   95.171   6.1344   92.758   6.2254  175.902   36.011  105.753   3.5854  132.532   16.549 -26.77922 16.93329 
1 1 1   -7   20    2 f  126.364   6.9688  141.832   12.464  142.702   14.454  139.307   24.619  129.493   6.7982  123.236   12.167 6.257637 13.93756 
1 1 1   -7   20    3 o   81.798   9.0679   57.981   8.6262   55.856   9.3855   69.542   21.892   80.924   7.0638   82.671   16.704 -1.746078 18.13588 
1 1 1   -7   20    4 o   90.336   8.1849   70.445   9.5032   68.145   10.529   80.557   22.075   89.270   7.1835   91.403   14.709 -2.132759 16.36981 
1 1 1   -7   20    5 o   72.152   12.726   46.027   14.373   94.853   27.845   28.290   16.782   92.897   18.899   51.407   17.048 41.48995 25.45205 
1 1 1   -7   20    6 o  150.522   6.9108  198.132   16.608  216.403   27.241  187.322   20.953  154.774   10.720  146.270   8.7249 8.503922 13.82160 
1 1 1   -7   20    7 o   35.109   9.1655   7.4375   4.0314   6.9315   4.1651   14.944   16.043   28.090   8.3890   42.129   16.299 -14.03947 18.33107 
1 1 1   -7   20    8 o   50.047   9.2891   19.754   5.5004   18.078   5.8404   32.907   16.360   44.917   8.2223   55.176   16.660 -10.25841 18.57820 
1 1 1   -7   21    1 o   35.832   8.4321   13.357   6.4710   17.641   6.6726 -54.3220   26.523   43.856   9.5384   27.807   13.908 16.04885 16.86426 
1 1 1   -7   21    2 o   54.617   10.761   26.290   7.1625   25.172   7.5518   36.294   22.598   53.570   8.5860   55.663   19.736 -2.092850 21.52279 
1 1 1   -7   21    3 o   43.569   17.950   17.061   20.733   0.0000   0.0000   17.061   20.733  ?   ?    43.569   17.950      ?      ? 
1 1 1   -7   21    4 o   25.536   8.8138  -3.7766   2.9323  -4.1606   2.9689   11.518   18.736   11.369   5.4618   39.703   16.760 -28.33441 17.62757 
1 1 1   -6    0    1 o  178.436   4.4592  263.385   18.423  263.385   18.423  263.385   18.423  178.436   6.3062  178.436   6.3062 -0.000000 0.000000 
1 1 1   -6    0    2 o  103.516   4.6110   89.398   10.982   89.398   10.982   89.398   10.982  103.516   6.5210  103.516   6.5210 0.000000 0.000000 
1 1 1   -6    0    4 o  233.323   4.1596  448.807   22.503  448.807   22.503  448.807   22.503  233.323   5.8825  233.323   5.8825 -0.000000 0.000000 
1 1 1   -6    0    5 o   54.691   6.1342   26.434   7.2029   26.434   7.2029   26.434   7.2029   54.691   8.6751   54.691   8.6751 0.000000 0.000000 
1 1 1   -6    0    6 o  242.461   4.2122  484.363   23.682  484.363   23.682  484.363   23.682  242.461   5.9570  242.461   5.9570 -0.000000 0.000000 
1 1 1   -6    0    7 o  180.360   5.6640  269.365   23.614  269.365   23.614  269.365   23.614  180.360   8.0101  180.360   8.0101 -0.000000 0.000000 
1 1 1   -6    0    8 o  256.726   4.5805  542.949   27.266  542.949   27.266  542.949   27.266  256.726   6.4779  256.726   6.4779 0.000000 0.000000 
1 1 1   -6    0    9 o  312.709   4.8932  805.281   35.490  805.281   35.490  805.281   35.490  312.709   6.9201  312.709   6.9201 0.000000 0.000000 
1 1 1   -6    0   10 o  360.646   5.5503  1071.59   46.428  1071.59   46.428  1071.59   46.428  360.646   7.8493  360.646   7.8493 -0.000000 0.000000 
1 1 1   -6    0   12 o  302.025   4.7605  751.398   33.347  751.398   33.347  751.398   33.347  302.025   6.7324  302.025   6.7324 0.000000 0.000000 
1 1 1   -6    0   13 o  140.645   7.2839  165.900   23.494  165.900   23.494  165.900   23.494  140.645   10.301  140.645   10.301 0.000000 0.000000 
1 1 1   -6    0   14 o  133.837   4.6025  148.475   14.226  148.475   14.226  148.475   14.226  133.837   6.5090  133.837   6.5090 -0.000000 0.000000 
1 1 1   -6    0   15 o   18.533   8.2849   1.2009   7.6319   1.2009   7.6319   1.2009   7.6319   18.533   11.717   18.533   11.717 -0.000000 0.000000 
1 1 1   -6    0   16 o  281.201   4.5129  653.091   29.432  653.091   29.432  653.091   29.432  281.201   6.3823  281.201   6.3823 -0.000000 0.000000 
1 1 1   -6    0   17 f   69.918   5.6941   41.981   8.9257   41.981   8.9257   41.981   8.9257   69.918   8.0527   69.918   8.0527 -0.000000 0.000000 
1 1 1   -6    0   18 o  215.806   4.2373  385.654   21.195  385.654   21.195  385.654   21.195  215.806   5.9924  215.806   5.9924 0.000000 0.000000 
1 1 1   -6    0   19 o  123.985   6.9611  131.056   19.750  131.056   19.750  131.056   19.750  123.985   9.8445  123.985   9.8445 0.000000 0.000000 
1 1 1   -6    0   20 o   93.953   4.7415   74.352   10.223   74.352   10.223   74.352   10.223   93.953   6.7055   93.953   6.7055 -0.000000 0.000000 
1 1 1   -6    0   21 o  122.482   5.9633  127.396   16.775  127.396   16.775  127.396   16.775  122.482   8.4334  122.482   8.4334 -0.000000 0.000000 
1 1 1   -6    0   22 o   29.535   9.4569   10.922   6.9900   10.922   6.9900   10.922   6.9900   29.535   13.374   29.535   13.374 -0.000000 0.000000 
1 1 1   -6    0   23 o   18.439   8.0569   2.5398   6.7973   2.5398   6.7973   2.5398   6.7973   18.439   11.394   18.439   11.394 0.000000 0.000000 
1 1 1   -6    0   24 o  171.549   4.5599  247.575   18.105  247.575   18.105  247.575   18.105  171.549   6.4487  171.549   6.4487 0.000000 0.000000 
1 1 1   -6    1    1 o  178.496   4.1503  262.715   11.886  260.018   15.234  266.913   19.003  177.460   5.2285  179.531   6.4469 -2.070480 8.300633 
1 1 1   -6    1    2 o   86.565   5.1334   62.203   7.2929   64.631   10.364   59.821   10.264   88.253   7.1524   84.877   7.3655 3.375381 10.26684 
1 1 1   -6    1    3 o  104.443   4.3993   89.057   7.4352   96.657   11.727   83.949   9.6147  108.075   6.6087  100.812   5.8088 7.263718 8.798690 
1 1 1   -6    1    4 o  204.846   5.3474  343.896   15.555  353.102   31.335  340.885   17.919  206.286   9.2515  203.406   5.3654 2.880051 10.69477 
1 1 1   -6    1    5 o  137.387   3.9824  155.495   8.9621  154.098   12.236  157.112   13.163  136.740   5.4503  138.034   5.8080 -1.294357 7.964843 
1 1 1   -6    1    6 o  242.786   5.5978  481.722   19.164  496.817   39.060  476.937   21.992  244.897   9.7143  240.675   5.5655 4.221924 11.19566 
1 1 1   -6    1    7 o  138.734   3.9844  158.368   9.0613  160.058   13.224  156.872   12.441  139.421   5.7768  138.047   5.4891 1.374481 7.968790 
1 1 1   -6    1    8 o  382.484   7.4681  1167.74   41.770  1306.13   82.029  1119.30   48.534  396.585   12.598  368.383   8.0243 28.20197 14.93629 
1 1 1   -6    1    9 o  150.372   4.1999  186.092   10.369  185.968   14.638  186.217   14.690  150.322   5.9310  150.422   5.9480 -0.9951782E-01 8.399729 
1 1 1   -6    1   10 o  324.203   5.5844  867.257   29.685  856.198   42.964  877.359   41.063  322.183   8.1220  326.224   7.6664 -4.041229 11.16872 
1 1 1   -6    1   11 o  438.597   6.7535  1590.97   48.633  1590.77   68.780  1591.16   68.776  438.570   9.5518  438.624   9.5500 -0.5465698E-01 13.50705 
1 1 1   -6    1   12 o   59.545   9.0514   27.686   7.5669   24.939   8.6325   36.799   15.722   54.026   10.103   65.064   15.021 -11.03790 18.10276 
1 1 1   -6    1   13 o  142.036   4.2359  166.020   9.8253  163.879   13.189  168.690   14.729  141.036   5.6955  143.036   6.2715 -2.000595 8.471775 
1 1 1   -6    1   14 o  137.472   5.8948  152.824   10.823  163.028   23.995  150.217   12.126  139.934   10.444  135.009   5.4706 4.925064 11.78967 
1 1 1   -6    1   15 o  162.057   4.4543  208.353   10.560  198.479   12.258  236.776   20.797  155.159   4.8119  168.955   7.4972 -13.79633 8.908564 
1 1 1   -6    1   16 f   58.937   11.112   30.179   10.358   0.0000   0.0000   30.179   10.358  ?   ?    58.937   11.112      ?      ? 
1 1 1   -6    1   17 o   71.196   5.5324   42.149   6.4631   44.190   9.3018   40.244   8.9867   72.866   7.7750   69.525   7.8726 3.341263 11.06478 
1 1 1   -6    1   18 o   64.876   6.8523   29.571   6.3764   66.512   11.912   14.737   7.5489   88.958   8.1559   40.793   11.014 48.16557 13.70465 
1 1 1   -6    1   19 o  160.051   4.1217  213.217   10.823  210.610   14.985  216.061   15.649  159.064   5.7379  161.038   5.9185 -1.974472 8.243339 
1 1 1   -6    1   20 o   83.800   6.9252   62.964   8.6585   53.483   15.185   67.532   10.540   78.037   11.851   89.563   7.1676 -11.52560 13.85033 
1 1 1   -6    1   21 o   65.291   5.7709   36.229   6.1715   38.107   9.1205   34.642   8.3818   66.800   8.3157   63.782   8.0039 3.018131 11.54180 
1 1 1   -6    1   22 o   26.278   7.1718   3.0845   4.9502   8.5001   6.4388  -4.7430   7.7409   31.471   10.562   21.085   9.7044 10.38541 14.34366 
1 1 1   -6    1   23 o   75.144   7.8648   48.651   9.7033   48.651   9.7033   0.0000   0.0000   75.144   7.8648  ?   ?       ?      ? 
1 1 1   -6    1   24 o   36.892   10.100   9.8110   7.0813   8.2216   7.8152   17.101   16.737   31.405   11.543   42.379   16.578 -10.97380 20.20045 
1 1 1   -6    2    1 o   39.312   9.3258   12.681   7.1312   7.6196   12.242   15.280   8.7733   36.593   14.216   42.030   12.075 -5.436726 18.65154 
1 1 1   -6    2    2 o  236.384   5.0706  462.925   19.673  446.942   27.636  479.347   28.012  232.224   7.2481  240.543   7.0928 -8.319321 10.14114 
1 1 1   -6    2    3 o   37.620   8.2875   8.7490   5.6395   20.148   10.278   3.8397   6.7455   48.140   12.788   27.100   10.545 21.03938 16.57491 
1 1 1   -6    2    4 o  157.823   4.4888  206.230   11.366  201.744   18.003  209.204   14.657  156.308   7.0148  159.339   5.6026 -3.031525 8.977608 
1 1 1   -6    2    5 o  188.444   5.5432  292.713   17.151   0.0000   0.0000  292.713   17.151  ?   ?   188.444   5.5432      ?      ? 
1 1 1   -6    2    6 o  200.146   4.0451  329.108   13.140  325.581   17.274  333.949   20.241  198.916   5.2892  201.376   6.1218 -2.460205 8.090285 
1 1 1   -6    2    7 o  311.252   5.1906  799.469   26.519  812.070   37.310  786.603   37.702  313.752   7.2426  308.752   7.4373 4.999542 10.38117 
1 1 1   -6    2    8 o   77.849   4.8111   49.869   6.1462   47.676   8.5712   52.190   8.8182   76.087   6.8611   79.612   6.7463 -3.524803 9.622222 
1 1 1   -6    2    9 o  306.043   5.0140  769.127   24.912  788.897   38.420  754.785   32.724  309.347   7.5644  302.739   6.5835 6.608398 10.02807 
1 1 1   -6    2   10 o  351.140   5.5939  1016.53   32.154  1010.57   43.753  1023.54   47.412  350.082   7.6121  352.198   8.1990 -2.116425 11.18780 
1 1 1   -6    2   11 o   84.957   5.1897   59.497   7.2376   60.682   10.362   58.369   10.113   85.781   7.3575   84.132   7.3212 1.648781 10.37944 
1 1 1   -6    2   12 o   92.383   4.9000   68.953   7.3117   63.026   9.3810   78.127   11.671   87.450   6.5336   97.316   7.3042 -9.866959 9.799976 
1 1 1   -6    2   13 o  122.786   4.5524  123.960   9.1144  121.035   12.132  127.750   13.810  121.160   6.0987  124.413   6.7605 -3.253654 9.104860 
1 1 1   -6    2   14 o   69.570   6.5202   40.436   7.3287   31.755   10.213   49.652   10.523   61.749   10.073   77.392   8.2814 -15.64342 13.04049 
1 1 1   -6    2   15 f  139.890   3.4498  160.207   7.6635  156.957   9.6329  165.810   12.648  138.044   4.2501  141.736   5.4352 -3.691208 6.899602 
1 1 1   -6    2   16 o   70.612   5.6252   41.422   6.5133   44.466   9.3760   38.583   9.0547   73.133   7.8085   68.091   8.0993 5.041817 11.25039 
1 1 1   -6    2   17 o  118.782   5.2981  117.113   9.8653  116.518   12.242  118.213   16.661  118.583   6.2877  118.981   8.5290 -0.3977051 10.59611 
1 1 1   -6    2   18 o  189.112   5.5838  293.074   13.984  288.119   15.634  312.900   31.271  186.447   5.1072  191.777   9.9313 -5.330292 11.16755 
1 1 1   -6    2   19 o  113.118   4.6388  106.673   8.5617  110.775   12.944  103.483   11.416  114.942   6.8589  111.293   6.2473 3.649368 9.277582 
1 1 1   -6    2   20 o   33.899   8.0013   9.6785   5.2800   7.7408   7.6382   11.452   7.3070   31.721   11.449   36.076   11.180 -4.354374 16.00257 
1 1 1   -6    2   21 o   39.042   7.4609   13.472   5.1281   19.513   7.4410   8.0067   7.0772   46.611   10.021   31.473   11.056 15.13763 14.92189 
1 1 1   -6    2   22 o   61.229   5.9985   32.373   6.0293   33.174   8.5625   31.586   8.4913   62.005   8.4107   60.453   8.5550 1.552914 11.99698 
1 1 1   -6    2   23 o   62.341   8.3826   33.779   8.5801   33.779   8.5801   0.0000   0.0000   62.341   8.3826  ?   ?       ?      ? 
1 1 1   -6    3    1 o  191.329   5.3186  302.874   16.372  302.097   25.848  303.395   21.158  190.982   8.2434  191.676   6.7230 -0.6937408 10.63726 
1 1 1   -6    3    2 o  226.620   4.9381  423.527   18.360  409.141   25.363  439.365   26.611  222.591   6.9399  230.650   7.0270 -8.058167 9.876293 
1 1 1   -6    3    3 o  357.626   6.7808  1061.70   37.548  1060.60   64.906  1062.24   46.032  356.840   11.078  358.412   7.8223 -1.571808 13.56163 
1 1 1   -6    3    4 o  270.482   6.3975  605.565   28.028  617.694   43.531  596.977   36.630  272.557   9.7276  268.407   8.3120 4.149292 12.79509 
1 1 1   -6    3    5 o  286.313   5.5829  679.592   25.577  665.455   40.823  688.727   32.817  283.652   8.7655  288.975   6.9167 -5.322754 11.16583 
1 1 1   -6    3    6 o  289.790   5.7037  695.250   26.577  682.661   41.870  703.744   34.394  287.421   8.8724  292.158   7.1700 -4.737457 11.40743 
1 1 1   -6    3    7 o  291.019   4.8805  698.325   23.040  695.723   35.396  700.238   30.350  290.460   7.4222  291.578   6.3396 -1.118256 9.761098 
1 1 1   -6    3    8 o  203.747   3.9544  340.353   13.048  348.090   20.295  334.902   17.035  205.683   6.0098  201.811   5.1411 3.872421 7.908731 
1 1 1   -6    3    9 o  204.049   3.8112  342.481   12.764  343.340   18.315  341.670   17.797  204.293   5.4603  203.806   5.3186 0.4862976 7.622468 
1 1 1   -6    3   10 o  181.311   4.0340  270.565   12.003  271.057   17.261  270.104   16.701  181.463   5.7935  181.158   5.6150 0.3042603 8.068068 
1 1 1   -6    3   11 o  329.703   5.5094  896.903   29.785  899.926   43.273  894.182   41.059  330.188   7.9822  329.217   7.5960 0.9706726 11.01885 
1 1 1   -6    3   12 o  245.639   4.2590  497.081   17.156  498.551   24.903  495.753   23.668  245.963   6.1665  245.315   5.8762 0.6481323 8.517948 
1 1 1   -6    3   13 o  194.718   4.4457  311.265   14.101  301.551   18.672  324.156   21.510  191.249   5.9464  198.188   6.6104 -6.938965 8.891432 
1 1 1   -6    3   14 o   85.588   5.3419   60.214   7.4738   55.429   10.016   66.224   11.226   81.794   7.4583   89.383   7.6496 -7.589043 10.68379 
1 1 1   -6    3   15 o  120.195   6.4472  116.597   10.908  127.909   22.584  113.156   12.457  123.434   11.144  116.957   6.4869 6.477043 12.89444 
1 1 1   -6    3   16 o  204.824   3.9065  346.555   13.136  345.899   18.412  347.234   18.745  204.637   5.4801  205.011   5.5689 -0.3740845 7.813075 
1 1 1   -6    3   17 o   94.481   6.2771   75.477   8.7066   76.250   10.275   73.509   16.397   95.809   6.5316   93.152   10.721 2.657181 12.55412 
1 1 1   -6    3   18 o   95.063   4.5955   74.295   7.0571   69.332   9.0774   81.878   11.220   91.218   6.0610   98.909   6.9092 -7.691292 9.190942 
1 1 1   -6    3   19 o   43.085   7.4829   16.564   5.2540   14.680   7.1440   18.783   7.7538   40.429   10.624   45.742   10.541 -5.313293 14.96587 
1 1 1   -6    3   20 o  116.849   4.3948  114.317   8.4081  111.694   11.419  117.423   12.427  115.464   6.0233  118.234   6.4013 -2.770172 8.789610 
1 1 1   -6    3   21 o   20.330   6.9038  -7.1688   5.4990 -37.7791   15.578  -2.8112   5.8774   21.501   10.739   19.160   8.6787 2.340233 13.80752 
1 1 1   -6    3   22 f  125.607   4.4191  130.572   8.6434  141.740   15.039  125.063   10.562  129.028   7.0989  122.187   5.2648 6.840828 8.838172 
1 1 1   -6    3   23 o  172.112   8.6394  259.850   24.414   0.0000   0.0000  259.850   24.414  ?   ?   172.112   8.6394      ?      ? 
1 1 1   -6    4    1 o  176.785   7.0488  258.243   20.460   0.0000   0.0000  258.243   20.460  ?   ?   176.785   7.0488      ?      ? 
1 1 1   -6    4    2 o  129.844   6.2987  137.692   13.199  128.733   16.942  151.526   21.053  124.649   8.2784  135.039   9.4953 -10.39024 12.59730 
1 1 1   -6    4    3 o  109.174   4.5459   97.835   8.1013  103.158   12.253   93.700   10.798  111.775   6.6767  106.572   6.1713 5.202316 9.091874 
1 1 1   -6    4    4 o  198.973   4.4433  314.407   12.178  305.041   13.765  348.134   26.121  192.593   4.3532  205.354   7.7474 -12.76103 8.886620 
1 1 1   -6    4    5 o  120.422   4.2201  104.108   6.7176  146.528   16.036   95.080   7.3981  133.304   7.3267  107.541   4.1899 25.76263 8.440145 
1 1 1   -6    4    6 o  222.675   4.1822  403.619   14.278  395.439   17.248  421.431   25.452  219.251   4.7914  226.100   6.8561 -6.848999 8.364416 
1 1 1   -6    4    7 o  305.781   6.9967  758.130   28.815  798.175   62.987  747.530   32.405  310.234   12.366  301.328   6.5500 8.906372 13.99334 
1 1 1   -6    4    8 o  117.996   5.4753  106.928   8.1846  127.508   19.982  102.779   8.9717  124.197   9.7993  111.795   4.8878 12.40154 10.95061 
1 1 1   -6    4    9 o  135.288   4.1854  150.161   9.2100  153.996   14.096  147.305   12.166  136.770   6.2772  133.807   5.5377 2.962753 8.370760 
1 1 1   -6    4   10 o  154.935   4.6514  198.667   11.621  202.859   15.165  192.704   18.089  156.978   5.8839  152.892   7.2058 4.085968 9.302875 
1 1 1   -6    4   11 o   30.216   8.2159   3.6171   5.5806   0.7617   6.8347   9.3284   9.6662   24.288   10.181   36.144   12.898 -11.85533 16.43187 
1 1 1   -6    4   12 o  151.209   4.4406  172.641   8.9301  162.616   9.9029  216.277   20.660  140.610   4.2895  161.809   7.7766 -21.19875 8.881177 
1 1 1   -6    4   13 o   25.585   11.001  -0.5687   8.3361   0.0000   0.0000  -0.5687   8.3361  ?   ?    25.585   11.001      ?      ? 
1 1 1   -6    4   14 o  293.340   5.0071  711.654   23.876  722.594   36.543  703.505   31.538  295.121   7.5417  291.560   6.5883 3.561462 10.01412 
1 1 1   -6    4   15 o  157.057   4.0597  199.780   9.6110  193.894   11.427  214.015   17.769  153.371   4.5377  160.742   6.7329 -7.370026 8.119305 
1 1 1   -6    4   16 o  307.525   6.1499  792.806   30.446  775.737   47.709  804.534   39.546  304.171   9.5530  310.879   7.7477 -6.707794 12.29987 
1 1 1   -6    4   17 o  158.531   3.5668  206.195   9.0332  200.275   11.442  215.986   14.716  155.679   4.4766  161.384   5.5540 -5.705231 7.133501 
1 1 1   -6    4   18 o   24.277   7.2229  -0.4166   4.8263  -3.5008   5.9946   5.2665   8.1373   18.970   8.6592   29.585   11.563 -10.61476 14.44571 
1 1 1   -6    4   19 o   23.706   6.5927   0.6773   4.4386   7.1092   5.8681  -7.9231   6.7856   29.534   10.083   17.878   8.4968 11.65617 13.18537 
1 1 1   -6    4   20 o   69.500   5.4317   40.604   6.1546   36.847   8.1364   45.628   9.4095   65.839   7.5268   73.161   7.8334 -7.321640 10.86347 
1 1 1   -6    4   21 o   54.777   6.6766   26.538   5.8041   31.797   8.3350   21.587   8.0871   60.824   8.3463   48.730   10.423 12.09441 13.35311 
1 1 1   -6    4   22 o   47.127   11.023   19.224   11.312   3.0489   15.666   36.841   16.350   34.359   14.927   59.895   16.224 -25.53535 22.04660 
1 1 1   -6    4   23 o   51.302   7.5907   23.991   6.1314   21.157   8.0111   28.000   9.5267   47.745   10.505   54.859   10.960 -7.113335 15.18136 
1 1 1   -6    5    1 o   61.264   8.9686   31.648   8.3596   34.690   14.386   30.097   10.272   63.215   14.206   59.313   10.951 3.902035 17.93721 
1 1 1   -6    5    2 o  136.017   4.6962  150.724   10.289  161.149   16.441  144.014   13.191  139.796   7.1628  132.237   6.0755 7.558975 9.392432 
1 1 1   -6    5    3 o  262.785   4.5447  567.014   19.150  560.478   24.504  577.270   30.694  260.939   5.7195  264.631   7.0644 -3.692627 9.089484 
1 1 1   -6    5    4 o  432.524   7.1699  1537.80   50.006  1489.21   64.430  1611.42   79.302  424.323   9.2481  440.724   10.959 -16.40155 14.33984 
1 1 1   -6    5    5 o  163.277   4.0059  219.255   10.726  223.576   15.613  215.394   14.761  164.790   5.7707  161.763   5.5577 3.026657 8.011761 
1 1 1   -6    5    6 o  231.822   4.2532  438.344   15.319  430.328   18.752  454.423   26.560  228.755   4.9928  234.889   6.8871 -6.133835 8.506466 
1 1 1   -6    5    7 f  130.448   4.3589  132.289   8.3149  157.291   16.550  123.846   9.6169  138.167   7.2954  122.729   4.7725 15.43769 8.717753 
1 1 1   -6    5    8 o  401.561   6.5694  1328.23   42.883  1355.43   65.714  1308.06   56.594  404.977   9.8830  398.146   8.6575 6.830841 13.13873 
1 1 1   -6    5    9 o   71.337   8.5436   40.712   9.5329   51.959   16.085   34.624   11.835   79.067   12.391   63.606   11.766 15.46067 17.08723 
1 1 1   -6    5   10 o  179.713   4.0736  260.941   11.283  252.023   13.654  280.143   20.037  175.043   4.7509  184.382   6.6186 -9.339081 8.147231 
1 1 1   -6    5   11 o  183.688   4.0447  276.610   11.991  271.226   15.518  284.590   18.891  181.529   5.2065  185.847   6.1912 -4.317947 8.089373 
1 1 1   -6    5   12 o  159.420   5.2397  202.101   10.371  198.100   11.354  222.263   25.488  155.161   4.4568  163.679   9.4844 -8.518311 10.47936 
1 1 1   -6    5   13 o  105.816   6.9943   92.530   12.152   0.0000   0.0000   92.530   12.152  ?   ?   105.816   6.9943      ?      ? 
1 1 1   -6    5   14 o   93.147   5.1607   71.929   7.8911   71.956   11.267   71.903   11.055   93.156   7.3667   93.139   7.2292 0.1666260E-01 10.32134 
1 1 1   -6    5   15 o   53.917   10.600   25.261   9.0491   0.0000   0.0000   25.261   9.0491  ?   ?    53.917   10.600      ?      ? 
1 1 1   -6    5   16 o   71.317   13.448   44.755   15.169   0.0000   0.0000   44.755   15.169  ?   ?    71.317   13.448      ?      ? 
1 1 1   -6    5   17 o  118.306   4.4489  114.966   8.4803  124.286   13.560  108.980   10.868  122.065   6.7660  114.547   5.7786 7.517532 8.897792 
1 1 1   -6    5   18 o  109.535   5.1504  101.068   9.1357   99.036   14.045  102.558   12.028  108.360   7.8943  110.711   6.6170 -2.350296 10.30074 
1 1 1   -6    5   19 o   88.163   5.6091   66.301   8.0498   75.279   11.315   57.100   11.454   94.459   7.2959   81.866   8.5217 12.59336 11.21824 
1 1 1   -6    5   20 o   69.429   8.7362   48.972   8.5389   32.391   15.182   56.643   10.327   57.348   15.676   81.511   7.7166 -24.16309 17.47237 
1 1 1   -6    5   21 f   33.687   7.3534   9.3051   5.0986   16.516   7.1044   1.6469   7.3215   42.443   10.300   24.931   10.498 17.51152 14.70676 
1 1 1   -6    5   22 o  119.251   4.4184  118.997   8.4504  128.672   13.692  113.045   10.740  122.753   6.7935  115.748   5.6513 7.004265 8.836816 
1 1 1   -6    5   23 o   72.928   6.1196   46.151   7.3133   48.585   10.249   43.626   10.439   75.036   8.3188   70.821   8.9776 4.215271 12.23926 
1 1 1   -6    6    1 o  163.878   4.7545  209.053   10.577  200.169   11.854  243.745   23.425  155.995   4.6283  171.760   8.3066 -15.76501 9.508942 
1 1 1   -6    6    2 o  280.157   5.9534  627.543   25.396  704.708   46.579  594.899   30.296  291.707   9.7253  268.606   6.8696 23.10126 11.90682 
1 1 1   -6    6    3 o  212.673   4.7845  361.218   15.748  407.121   28.011  340.004   19.042  222.123   7.6807  203.223   5.7070 18.90062 9.568919 
1 1 1   -6    6    4 o  307.443   5.1818  774.980   25.626  758.969   32.921  799.596   40.821  303.553   6.6055  311.333   7.9858 -7.779968 10.36363 
1 1 1   -6    6    5 o  187.858   4.2413  284.929   11.966  277.242   14.193  303.824   22.254  183.641   4.7073  192.074   7.0566 -8.433533 8.482546 
1 1 1   -6    6    6 o  209.175   4.0764  360.017   13.983  359.680   19.299  360.391   20.288  209.084   5.6217  209.266   5.9046 -0.1825256 8.152815 
1 1 1   -6    6    7 o  224.389   4.0627  414.313   14.954  414.900   20.722  413.675   21.603  224.566   5.6202  224.212   5.8682 0.3537445 8.125458 
1 1 1   -6    6    8 o  175.191   4.1099  252.416   11.816  260.753   17.019  244.656   16.419  177.980   5.8241  172.401   5.8005 5.579117 8.219811 
1 1 1   -6    6    9 o  154.146   4.1753  195.543   10.548  197.031   15.418  194.233   14.462  154.685   6.0706  153.608   5.7342 1.076935 8.350661 
1 1 1   -6    6   10 o  321.786   6.9799  847.362   32.577  877.899   63.667  836.530   37.917  325.062   11.929  318.509   7.2506 6.553223 13.95983 
1 1 1   -6    6   11 o   93.634   5.7932   70.261   8.4025   79.105   14.914   66.148   10.170   97.726   9.2946   89.542   6.9178 8.183807 11.58645 
1 1 1   -6    6   12 o   81.438   5.7178   51.676   7.4180   41.386   9.2520   70.197   12.412   70.752   7.9645   92.125   8.2061 -21.37287 11.43566 
1 1 1   -6    6   13 o  177.291   4.4686  254.262   12.408  278.438   21.398  242.014   15.230  183.335   7.1086  171.247   5.4167 12.08771 8.937153 
1 1 1   -6    6   14 o  294.750   5.1849  720.872   25.054  731.973   34.662  708.727   36.257  297.218   7.1029  292.282   7.5553 4.935425 10.36983 
1 1 1   -6    6   15 o  327.954   6.7113  894.752   34.189  884.993   41.950  914.056   59.001  326.265   7.8312  329.643   10.901 -3.378235 13.42251 
1 1 1   -6    6   16 o  145.907   4.4080  158.520   8.0518  205.848   20.306  149.691   8.7708  157.060   7.8744  134.753   3.9643 22.30765 8.816000 
1 1 1   -6    6   17 o   65.732   6.0869   36.350   6.5568   33.545   9.0071   39.512   9.5634   63.023   8.7046   68.440   8.5106 -5.417889 12.17375 
1 1 1   -6    6   18 o   29.962   8.3593   4.2968   6.6120 -16.1663   14.331   9.8311   7.4526   25.737   12.265   34.188   11.362 -8.451654 16.71858 
1 1 1   -6    6   19 o  125.100   4.1981  130.305   8.5381  134.012   13.096  127.565   11.260  126.502   6.3054  123.698   5.5442 2.803619 8.396188 
1 1 1   -6    6   20 o   24.821   6.5736   1.1173   4.5854   9.0369   5.9552 -10.4148   7.1862   32.218   10.111   17.425   8.4029 14.79323 13.14717 
1 1 1   -6    6   21 f   33.948   14.408   4.3557   13.966   0.0000   0.0000   4.3557   13.966  ?   ?    33.948   14.408      ?      ? 
1 1 1   -6    6   22 o   71.065   8.4253   43.758   9.8306   0.0000   0.0000   43.758   9.8306  ?   ?    71.065   8.4253      ?      ? 
1 1 1   -6    6   23 o   37.375   16.259   6.2818   18.636   6.2818   18.636   0.0000   0.0000   37.375   16.259  ?   ?       ?      ? 
1 1 1   -6    7    1 f  263.621   4.7037  569.941   19.925  561.343   25.575  583.219   31.781  261.179   5.9640  266.064   7.2752 -4.885010 9.407331 
1 1 1   -6    7    2 o  165.226   4.9345  220.466   12.915  241.053   21.695  209.166   16.073  171.026   7.7261  159.426   6.1403 11.59938 9.868946 
1 1 1   -6    7    3 o  316.694   5.3462  825.705   27.384  822.835   35.744  829.782   42.606  316.124   6.8867  317.263   8.1792 -1.138794 10.69232 
1 1 1   -6    7    4 o  220.059   4.3015  393.057   14.225  385.183   16.906  412.149   26.324  216.444   4.7571  223.675   7.1680 -7.230545 8.602962 
1 1 1   -6    7    5 o  144.517   4.4467  167.792   9.4288  162.923   11.004  181.237   18.286  140.758   4.7616  148.275   7.5114 -7.517029 8.893488 
1 1 1   -6    7    6 o   77.230   5.5103   47.465   6.8324   41.510   8.6272   57.483   11.190   70.974   7.4034   83.487   8.1635 -12.51284 11.02056 
1 1 1   -6    7    7 o  443.988   8.6649  1625.58   58.973  1603.86   71.377  1672.30  104.684  440.281   9.8739  447.695   14.242 -7.414307 17.32972 
1 1 1   -6    7    8 o  459.564   7.4916  1743.03   55.953  1703.15   73.671  1797.40   86.013  453.647   9.8910  465.480   11.254 -11.83289 14.98314 
1 1 1   -6    7    9 o  177.357   4.1841  256.625   11.779  250.034   14.778  268.105   19.504  174.325   5.1631  180.389   6.5854 -6.063736 8.368114 
1 1 1   -6    7   10 o  363.270   7.1338  1093.56   41.255  1099.10   67.165  1090.21   52.280  363.549   11.252  362.991   8.7721 0.5585022 14.26758 
1 1 1   -6    7   11 o   32.123   8.9650   4.7323   7.2212 -15.0011   15.795   9.9469   8.1195   28.751   13.446   35.496   11.861 -6.744963 17.93009 
1 1 1   -6    7   12 o  258.577   4.5364  552.327   19.256  551.823   26.969  552.852   27.503  258.472   6.3549  258.682   6.4754 -0.2106323 9.072816 
1 1 1   -6    7   13 o  144.160   4.2663  171.562   10.067  169.443   13.669  174.074   14.880  143.223   5.8130  145.097   6.2462 -1.874496 8.532662 
1 1 1   -6    7   14 o  117.840   5.2059  116.411   9.8435  120.669   12.781  110.206   15.432  120.676   6.4509  115.004   8.1727 5.672287 10.41185 
1 1 1   -6    7   15 o  112.582   4.6396  104.644   8.5378  109.922   12.806  100.420   11.455  115.088   6.7771  110.076   6.3383 5.012589 9.279159 
1 1 1   -6    7   16 f   48.210   6.7320   15.109   5.5742   2.8598   6.7242   42.019   9.9665   25.765   10.367   70.655   8.5913 -44.88950 13.46409 
1 1 1   -6    7   17 o  102.563   7.0356   88.572   11.848   88.572   11.848   0.0000   0.0000  102.563   7.0356  ?   ?       ?      ? 
1 1 1   -6    7   18 o  137.094   5.2265  159.031   10.547  158.304   19.869  159.316   12.445  135.995   8.8983  138.193   5.4849 -2.197708 10.45291 
1 1 1   -6    7   19 o   53.019   8.4295   24.098   7.3380   24.098   7.3380   0.0000   0.0000   53.019   8.4295  ?   ?       ?      ? 
1 1 1   -6    7   20 o   87.181   6.9383   64.359   9.9315   64.359   9.9315   0.0000   0.0000   87.181   6.9383  ?   ?       ?      ? 
1 1 1   -6    7   21 o   58.737   6.4762   30.686   6.0077   32.273   8.0125   28.649   9.0794   61.253   7.9671   56.221   10.212 5.031853 12.95233 
1 1 1   -6    7   22 o   97.564   5.2491   81.367   8.3651   74.739   11.160   89.867   12.637   93.151   7.2969  101.977   7.5478 -8.826103 10.49822 
1 1 1   -6    8    1 o  250.905   4.7017  514.169   19.017  496.785   24.472  540.667   30.214  245.665   6.0673  256.146   7.1843 -10.48143 9.403495 
1 1 1   -6    8    2 o  302.535   5.0785  753.129   24.902  747.459   32.644  761.021   38.512  301.264   6.5997  303.807   7.7207 -2.542847 10.15701 
1 1 1   -6    8    3 o  304.797   5.2579  760.808   25.600  745.342   32.479  786.180   41.601  300.861   6.5750  308.733   8.2069 -7.871979 10.51586 
1 1 1   -6    8    4 o  136.715   4.9663  149.885   10.841  171.119   17.967  137.729   13.594  144.088   7.5947  129.342   6.4015 14.74527 9.932694 
1 1 1   -6    8    5 o  217.008   4.3665  387.073   15.506  395.716   22.989  379.858   21.004  219.204   6.3876  214.811   5.9552 4.392609 8.733033 
1 1 1   -6    8    6 o  255.444   6.6348  528.176   21.904  521.316   24.296  557.971   50.632  251.649   5.8803  259.240   11.896 -7.590775 13.26959 
1 1 1   -6    8    7 o  195.883   4.5700  305.731   13.463  291.318   15.916  341.970   25.238  188.164   5.1518  203.603   7.5496 -15.43854 9.139931 
1 1 1   -6    8    8 o  206.359   4.0705  348.814   13.500  342.250   17.319  358.977   21.550  203.952   5.1720  208.765   6.2870 -4.812500 8.140999 
1 1 1   -6    8    9 o  101.859   5.4956   84.783   9.1367   73.884   12.261   98.394   13.702   94.566   7.8965  109.152   7.6455 -14.58577 10.99127 
1 1 1   -6    8   10 o   73.395   5.9612   44.585   7.1806   42.819   10.058   46.421   10.255   71.906   8.5192   74.883   8.3408 -2.976753 11.92244 
1 1 1   -6    8   11 f   92.777   5.1393   71.239   7.8138   72.713   10.792   69.616   11.328   93.809   7.0070   91.745   7.5200 2.064255 10.27859 
1 1 1   -6    8   12 o  139.310   6.5062  149.268   10.524  180.521   28.649  144.392   11.315  146.337   11.924  132.284   5.2098 14.05295 13.01237 
1 1 1   -6    8   13 o   86.513   5.0461   61.425   7.0565   58.564   9.1171   65.699   11.144   84.091   6.6034   88.936   7.6319 -4.844910 10.09215 
1 1 1   -6    8   14 o  210.781   5.0564  344.425   13.408  408.249   32.935  331.747   14.679  220.980   9.0775  200.581   4.4573 20.39957 10.11282 
1 1 1   -6    8   15 o   99.688   6.0240   82.641   9.4502   81.070   11.746   85.522   15.912   98.635   7.2533  100.741   9.6201 -2.105911 12.04804 
1 1 1   -6    8   16 o   48.709   7.6439   21.073   5.9478   21.149   8.2019   20.988   8.6379   48.874   10.532   48.544   11.082 0.3297768 15.28783 
1 1 1   -6    8   17 o   43.227   7.4995   15.856   5.1685   12.967   6.4910   20.863   8.5438   38.203   10.169   48.251   11.026 -10.04849 14.99897 
1 1 1   -6    8   18 o   59.322   7.2311   25.332   6.1024   20.222   6.9047   43.569   13.044   47.955   9.1025   70.690   11.238 -22.73546 14.46224 
1 1 1   -6    8   19 o  144.138   5.1306  175.133   12.108  158.689   16.551  194.067   17.760  136.823   7.3677  151.452   7.1421 -14.62901 10.26120 
1 1 1   -6    8   20 o   54.063   10.836   26.809   9.2837   0.0000   0.0000   26.809   9.2837  ?   ?    54.063   10.836      ?      ? 
1 1 1   -6    8   21 o   68.392   11.054   42.471   12.412   0.0000   0.0000   42.471   12.412  ?   ?    68.392   11.054      ?      ? 
1 1 1   -6    8   22 o  123.079   4.7570  119.716   8.5236  148.259   17.169  110.380   9.8190  131.347   7.9613  114.811   5.2089 16.53627 9.513964 
1 1 1   -6    9    1 o  160.994   5.0754  212.008   11.167  210.696   12.652  216.635   23.759  160.056   4.8144  161.932   8.9364 -1.875427 10.15072 
1 1 1   -6    9    2 o  120.129   5.7006  116.603   11.010  107.699   13.996  131.059   17.834  114.283   7.4592  125.975   8.6224 -11.69205 11.40115 
1 1 1   -6    9    3 o  134.745   5.1366  149.194   11.320  144.452   15.252  155.009   16.890  132.388   7.0170  137.101   7.5033 -4.713791 10.27316 
1 1 1   -6    9    4 o  245.574   5.0299  492.307   19.820  475.509   25.269  519.163   31.951  240.276   6.4053  250.871   7.7570 -10.59496 10.05975 
1 1 1   -6    9    5 o  421.194   8.0028  1475.20   52.214  1481.50   64.102  1462.79   90.008  423.291   9.2235  419.098   13.081 4.192871 16.00552 
1 1 1   -6    9    6 o   79.942   6.1122   53.189   7.9531   56.751   10.805   48.979   11.749   82.924   7.9361   76.960   9.2981 5.963379 12.22448 
1 1 1   -6    9    7 o  151.830   4.5722  174.608   8.8227  166.519   9.6654  215.023   21.605  142.311   4.1366  161.350   8.1553 -19.03955 9.144390 
1 1 1   -6    9    8 o   22.603   7.3515  -6.7182   6.2755  -5.4339   8.9692  -7.9498   8.7834   23.435   10.657   21.771   10.130 1.664406 14.70303 
1 1 1   -6    9    9 o   79.094   5.8142   51.740   7.5453   50.837   10.445   52.726   10.911   78.381   8.1165   79.807   8.3272 -1.426224 11.62840 
1 1 1   -6    9   10 o  174.292   4.2742  243.659   10.856  235.963   12.612  265.665   21.326  169.309   4.5369  179.275   7.2453 -9.965912 8.548495 
1 1 1   -6    9   11 o   91.779   5.3491   69.385   8.0289   64.013   10.790   76.050   12.018   87.839   7.4815   95.720   7.6472 -7.880379 10.69825 
1 1 1   -6    9   12 o  132.615   4.5664  144.992   9.8984  140.342   13.297  150.773   14.824  130.276   6.2165  134.953   6.6904 -4.677582 9.132714 
1 1 1   -6    9   13 o  125.277   7.2850  130.287   14.614  137.628   23.684  125.774   18.570  127.833   11.284  122.721   9.2165 5.112007 14.56991 
1 1 1   -6    9   14 o  104.812   4.7141   91.042   8.0906   90.210   11.022   92.014   11.913  104.329   6.4345  105.295   6.8912 -0.9652100 9.428227 
1 1 1   -6    9   15 o  128.424   5.3991  135.469   10.543  145.493   19.174  131.125   12.622  131.297   8.8943  125.550   6.1231 5.746315 10.79820 
1 1 1   -6    9   16 o   68.276   6.9187   41.776   7.2492   48.300   9.6042   33.140   11.051   75.673   7.7301   60.880   11.477 14.79340 13.83735 
1 1 1   -6    9   17 f  132.618   4.2470  146.570   9.1969  152.852   13.859  141.628   12.294  135.041   6.2507  130.194   5.7512 4.846878 8.493979 
1 1 1   -6    9   18 o  153.062   4.1985  196.120   10.388  193.970   13.525  199.212   16.221  152.324   5.4081  153.800   6.4235 -1.476730 8.396940 
1 1 1   -6    9   19 o   31.014   13.748  -1.2923   13.908   0.0000   0.0000  -1.2923   13.908  ?   ?    31.014   13.748      ?      ? 
1 1 1   -6    9   20 o   45.916   7.5629   18.511   5.4179   15.988   6.7208   23.193   9.1561   41.872   9.9270   49.960   11.412 -8.087761 15.12570 
1 1 1   -6    9   21 o   20.778   8.8964   0.4225   5.4095   0.4225   5.4095   0.0000   0.0000   20.778   8.8964  ?   ?       ?      ? 
1 1 1   -6    9   22 o   37.540   7.5950   9.3264   5.1603   2.7450   6.1491   24.997   9.4887   24.030   9.8233   51.049   11.586 -27.01819 15.19003 
1 1 1   -6   10    1 o  273.079   5.3274  614.135   20.949  613.002   24.346  617.367   41.119  272.914   5.4333  273.245   9.1655 -0.3311768 10.65488 
1 1 1   -6   10    2 f  244.154   6.2445  478.865   17.540  473.461   18.905  512.294   47.023  239.916   4.7993  248.392   11.530 -8.476273 12.48896 
1 1 1   -6   10    3 o  397.087   7.0079  1305.04   45.686  1286.66   64.191  1323.91   65.036  394.252   9.9165  399.923   9.9047 -5.670776 14.01574 
1 1 1   -6   10    4 o  147.916   7.9792  162.846   12.162  157.977   12.816  206.917   38.559  138.537   5.6344  157.295   14.931 -18.75880 15.95832 
1 1 1   -6   10    5 o  137.685   5.4900  149.723   11.213  141.409   13.109  172.395   21.647  131.018   6.0940  144.351   9.1336 -13.33302 10.97995 
1 1 1   -6   10    6 o  285.784   6.7810  664.894   28.299  703.033   54.978  651.146   33.007  290.670   11.520  280.898   7.1569 9.772461 13.56199 
1 1 1   -6   10    7 o  497.741   9.6912  2085.53   76.464  2043.23  124.854  2110.91   96.726  492.285   15.447  503.196   11.708 -10.91119 19.38243 
1 1 1   -6   10    8 o  153.316   5.0515  166.083   8.6994  157.029   9.2515  235.218   25.566  138.174   4.0780  168.458   9.2433 -30.28313 10.10293 
1 1 1   -6   10    9 o   70.600   6.7444   41.549   7.7979   42.713   10.749   40.255   11.330   71.686   9.1324   69.515   9.9269 2.170853 13.48871 
1 1 1   -6   10   10 o  146.389   4.1805  169.874   8.6059  163.520   9.8026  191.237   17.974  140.895   4.2375  151.883   7.2075 -10.98793 8.360906 
1 1 1   -6   10   11 o  179.859   4.1166  263.385   11.537  255.330   14.131  279.491   19.981  175.962   4.8912  183.756   6.6227 -7.793762 8.233109 
1 1 1   -6   10   12 o   42.851   9.5781   14.357   6.4708   13.693   7.2378   17.001   14.444   39.719   10.810   45.983   15.815 -6.264561 19.15628 
1 1 1   -6   10   13 o  151.297   4.3254  189.001   10.678  194.089   16.109  185.013   14.262  153.046   6.4109  149.549   5.8083 3.497009 8.650744 
1 1 1   -6   10   14 o   45.823   10.838   17.210   8.9152   20.405   16.686   15.933   10.547   48.902   16.988   42.744   13.463 6.158455 21.67596 
1 1 1   -6   10   15 o  145.149   4.4556  170.327   9.8160  193.040   18.120  160.894   11.678  151.251   7.2968  139.047   5.1152 12.20403 8.911135 
1 1 1   -6   10   16 o  206.138   4.3076  355.371   14.553  357.285   21.247  353.679   19.975  206.550   6.2652  205.726   5.9136 0.8235474 8.615287 
1 1 1   -6   10   17 o  184.390   4.2664  278.238   12.280  304.738   21.312  265.065   15.026  190.333   6.8196  178.448   5.1285 11.88515 8.532845 
1 1 1   -6   10   18 o   88.297   6.9874   68.640   8.7138   69.750   10.109   65.432   17.188   90.969   6.7684   85.625   12.226 5.344139 13.97473 
1 1 1   -6   10   19 o   63.575   6.1218   35.665   6.2492   40.137   8.4163   30.170   9.3296   68.524   7.4807   58.626   9.6926 9.897846 12.24364 
1 1 1   -6   10   20 o   84.868   8.0236   62.415   11.180   0.0000   0.0000   62.415   11.180  ?   ?    84.868   8.0236      ?      ? 
1 1 1   -6   10   21 o   75.932   8.9578   50.140   11.168   0.0000   0.0000   50.140   11.168  ?   ?    75.932   8.9578      ?      ? 
1 1 1   -6   11    1 o  279.790   6.9471  624.609   23.427  613.479   25.472  685.695   59.671  272.916   5.6845  286.663   12.678 -13.74707 13.89420 
1 1 1   -6   11    2 o   19.167   7.1252   2.3120   2.9931   2.3120   2.9931   0.0000   0.0000   19.167   7.1252  ?   ?       ?      ? 
1 1 1   -6   11    3 o  259.146   5.6051  553.086   23.849  553.086   23.849   0.0000   0.0000  259.146   5.6051  ?   ?       ?      ? 
1 1 1   -6   11    4 o  103.255   9.4266   88.346   15.981   88.346   15.981   0.0000   0.0000  103.255   9.4266  ?   ?       ?      ? 
1 1 1   -6   11    5 o  386.754   6.5653  1239.38   41.350  1231.55   55.004  1249.55   62.704  385.595   8.6881  387.913   9.8452 -2.318146 13.13053 
1 1 1   -6   11    6 o  197.846   4.9841  314.699   14.260  305.705   16.506  341.161   28.312  192.673   5.2178  203.019   8.4936 -10.34633 9.968279 
1 1 1   -6   11    7 o  193.283   4.5033  308.089   14.281  313.160   20.646  303.437   19.776  194.793   6.4555  191.773   6.2807 3.020752 9.006691 
1 1 1   -6   11    8 o  142.053   5.0674  155.607   10.235  145.178   11.654  190.785   21.404  132.648   5.3510  151.458   8.6071 -18.81030 10.13484 
1 1 1   -6   11    9 o   60.764   10.016   30.871   9.9930   30.871   9.9930   0.0000   0.0000   60.764   10.016  ?   ?       ?      ? 
1 1 1   -6   11   10 o  122.788   4.6592  124.965   9.3846  129.775   13.194  120.040   13.351  125.209   6.4179  120.367   6.7559 4.841576 9.318322 
1 1 1   -6   11   11 o  147.609   3.7078  179.818   8.9848  183.884   12.829  175.904   12.587  149.248   5.2354  145.971   5.2520 3.277084 7.415684 
1 1 1   -6   11   12 o  112.402   5.7190  100.113   8.6954   96.395   9.7481  114.590   19.237  107.990   5.4979  116.815   10.030 -8.825027 11.43804 
1 1 1   -6   11   13 o   51.694   6.8924   22.422   5.5031   19.396   6.9225   27.617   9.0712   47.161   9.2706   56.227   10.202 -9.065891 13.78475 
1 1 1   -6   11   14 o   57.006   6.6497   26.243   5.8633   18.454   7.3422   39.956   9.7415   45.483   10.095   68.528   8.6580 -23.04449 13.29950 
1 1 1   -6   11   15 o  171.499   4.9983  246.356   14.053  230.975   19.283  263.776   20.521  165.799   7.0837  177.199   7.0536 -11.39941 9.996622 
1 1 1   -6   11   16 o  126.562   4.4483  134.054   9.2416  134.204   12.946  133.898   13.197  126.659   6.2251  126.464   6.3559 0.1947784 8.896625 
1 1 1   -6   11   17 o   28.186   6.9557   5.8931   4.7345   10.692   5.4143  -9.6988   9.7594   34.541   9.3279   21.830   10.321 12.71126 13.91140 
1 1 1   -6   11   18 o   60.543   6.2835   32.692   5.9211   35.346   7.7735   29.023   9.1388   64.385   7.3535   56.702   10.191 7.682262 12.56698 
1 1 1   -6   11   19 o   67.100   7.7319   38.695   8.5181   38.695   8.5181   0.0000   0.0000   67.100   7.7319  ?   ?       ?      ? 
1 1 1   -6   11   20 o   43.049   12.404   17.939   9.2465   0.0000   0.0000   17.939   9.2465  ?   ?    43.049   12.404      ?      ? 
1 1 1   -6   12    1 o  142.437   6.6796  167.412   15.621  167.412   15.621   0.0000   0.0000  142.437   6.6796  ?   ?       ?      ? 
1 1 1   -6   12    2 f  203.557   5.5090  336.678   15.678  331.517   17.899  353.688   32.496  200.620   5.4340  206.494   9.5848 -5.874069 11.01800 
1 1 1   -6   12    3 o  160.397   6.7080  191.891   9.8887  187.799   10.295  240.676   35.545  151.104   4.1497  169.691   12.758 -18.58705 13.41592 
1 1 1   -6   12    4 o   46.515   7.8855   24.546   5.9186   29.853   6.4755  -2.3901   14.589   60.149   6.5569   32.881   14.343 27.26820 15.77102 
1 1 1   -6   12    5 o  175.778   5.7306  249.989   12.160  247.104   13.247  265.448   30.664  173.210   4.6579  178.346   10.472 -5.135406 11.46119 
1 1 1   -6   12    6 o   41.056   12.670  -1.1650   15.140  -0.7980   18.309  -1.9583   26.921   37.486   16.211   44.626   19.475 -7.140026 25.33926 
1 1 1   -6   12    7 o  161.522   6.0169  212.473   14.171  207.240   16.503  227.164   27.651  158.292   6.3500  164.752   10.222 -6.460297 12.03387 
1 1 1   -6   12    8 o   74.737   8.2046   42.158   9.2414   33.274   10.934   64.385   17.293   62.077   11.137   87.398   12.051 -25.32173 16.40912 
1 1 1   -6   12    9 o  138.964   6.6820  148.747   12.148  140.945   13.421  184.130   28.581  130.456   6.2660  147.473   11.804 -17.01765 13.36393 
1 1 1   -6   12   10 o  194.000   5.9136  309.649   17.220  303.611   20.466  324.289   31.868  191.398   6.5125  196.602   9.8726 -5.204727 11.82716 
1 1 1   -6   12   11 o  158.690   3.7722  205.545   9.4855  217.736   15.816  198.696   11.854  162.195   5.9390  155.185   4.6525 7.009689 7.544352 
1 1 1   -6   12   12 o   76.304   5.4031   46.220   6.4286   41.234   7.7802   56.950   11.413   70.324   6.7383   82.284   8.4481 -11.96034 10.80629 
1 1 1   -6   12   13 o  158.235   4.6037  209.990   11.947  206.004   17.200  213.707   16.608  156.695   6.6854  159.775   6.3310 -3.080170 9.207384 
1 1 1   -6   12   14 o   42.416   7.1652   17.079   5.2664   23.049   6.7572   7.8420   8.4053   52.250   7.8766   32.581   11.972 19.66949 14.33037 
1 1 1   -6   12   15 o   88.578   5.0428   64.929   7.2700   75.570   11.198   57.178   9.5579   94.722   7.2006   82.433   7.0619 12.28909 10.08562 
1 1 1   -6   12   16 o   74.439   9.2004   56.060   9.5183   39.688   17.311   63.154   11.395   62.977   16.532   85.902   8.0795 -22.92551 18.40084 
1 1 1   -6   12   17 o   81.578   7.7913   46.145   7.2363   41.815   7.6861   79.926   21.470   70.354   6.6540   92.802   14.091 -22.44874 15.58266 
1 1 1   -6   12   18 o   29.296   7.4363   6.9070   4.8202   9.9511   5.5447  -2.5114   9.7529   33.267   9.6114   25.325   11.350 7.942179 14.87268 
1 1 1   -6   12   19 o   45.444   7.6396   19.747   5.8394   24.548   7.6573   13.075   9.0269   53.091   8.7845   37.797   12.502 15.29357 15.27923 
1 1 1   -6   12   20 o   59.177   6.9257   22.895   5.6864   14.885   6.3691   54.368   12.625   40.208   9.7486   78.145   9.8399 -37.93713 13.85130 
1 1 1   -6   13    1 o  183.921   9.4397  282.259   28.506   0.0000   0.0000  282.259   28.506  ?   ?   183.921   9.4397      ?      ? 
1 1 1   -6   13    2 o  182.445   6.5271  253.160   10.523  248.866   10.925  308.276   39.142  173.874   3.8270  191.016   12.481 -17.14255 13.05428 
1 1 1   -6   13    3 o   92.637   7.2896   63.760   8.2965   60.065   8.9931   84.880   21.500   85.204   6.4285  100.071   13.085 -14.86614 14.57918 
1 1 1   -6   13    4 o   25.061   11.913 -16.1010   13.350   0.0000   0.0000 -16.1010   13.350  ?   ?    25.061   11.913      ?      ? 
1 1 1   -6   13    5 o  116.587   6.0470  114.111   10.675  115.839   12.881  110.321   19.074  118.315   6.6309  114.859   10.114 3.456589 12.09403 
1 1 1   -6   13    6 o  165.673   6.7686  214.801   14.315  206.777   15.741  253.160   34.419  158.152   6.0622  173.194   12.104 -15.04216 13.53718 
1 1 1   -6   13    7 o  107.148   6.0825   94.662   10.611  113.787   15.919   79.372   14.234  116.830   8.2988   97.465   8.8947 19.36527 12.16491 
1 1 1   -6   13    8 o  171.454   4.9738  242.566   14.001  242.566   14.001   0.0000   0.0000  171.454   4.9738  ?   ?       ?      ? 
1 1 1   -6   13    9 o   81.780   6.6257   49.406   8.2969   38.467   9.8061   76.969   15.565   67.834   8.8046   95.727   9.9034 -27.89240 13.25137 
1 1 1   -6   13   10 o  188.756   4.4717  288.213   12.422  278.888   14.521  313.658   23.985  183.681   4.8149  193.832   7.5368 -10.15106 8.943498 
1 1 1   -6   13   11 o  159.268   6.7265  196.769   12.416  189.717   13.345  242.216   33.876  151.243   5.3739  167.294   12.333 -16.05109 13.45302 
1 1 1   -6   13   12 o   75.918   6.6856   46.863   7.6318   43.170   8.9828   56.447   14.470   71.421   7.6603   80.415   10.959 -8.994377 13.37127 
1 1 1   -6   13   13 o   31.020   11.863   6.3389   8.4302   0.0000   0.0000   6.3389   8.4302  ?   ?    31.020   11.863      ?      ? 
1 1 1   -6   13   14 o   34.554   7.4306   11.062   4.7527   13.771   5.6555   4.5512   8.7688   39.446   8.9390   29.662   11.872 9.784256 14.86127 
1 1 1   -6   13   15 o  100.817   4.9619   86.119   8.2109   86.536   11.492   85.684   11.736  101.108   6.9225  100.525   7.1107 0.5825958 9.923842 
1 1 1   -6   13   16 o  144.056   7.3928  158.663   11.672  151.140   12.402  216.949   34.522  134.355   5.6220  153.756   13.675 -19.40158 14.78563 
1 1 1   -6   13   17 o   31.167   9.6791  -0.8629   7.2819   10.065   17.555  -3.1339   8.0028   39.868   16.480   22.465   10.156 17.40300 19.35818 
1 1 1   -6   13   18 o   44.055   7.9192   18.852   5.6682   20.905   7.0155   14.991   9.6196   48.161   9.2078   39.950   12.887 8.210159 15.83839 
1 1 1   -6   13   19 o  137.169   9.1273  163.968   20.556   0.0000   0.0000  163.968   20.556  ?   ?   137.169   9.1273      ?      ? 
1 1 1   -6   14    1 o  187.174   4.9679  288.492   15.170  308.123   23.052  273.497   20.146  192.679   7.2869  181.669   6.7543 11.00955 9.935736 
1 1 1   -6   14    2 o   72.575   15.783   47.100   18.271   0.0000   0.0000   47.100   18.271  ?   ?    72.575   15.783      ?      ? 
1 1 1   -6   14    3 o  125.921   6.7242  116.315   8.7340  112.050   9.1961  155.581   27.904  116.531   4.8064  135.311   12.560 -18.78076 13.44833 
1 1 1   -6   14    4 o  216.600   4.3932  390.795   15.486  409.630   20.889  367.808   23.076  222.572   5.7161  210.628   6.6728 11.94316 8.786410 
1 1 1   -6   14    5 o  145.755   7.5659  155.456   13.980  143.825   15.239  217.292   35.135  131.699   7.0473  159.810   13.391 -28.11031 15.13177 
1 1 1   -6   14    6 o   67.884   9.0542   40.365   9.7565   52.866   14.004   28.573   13.601   79.194   10.770   56.573   14.558 22.62028 18.10847 
1 1 1   -6   14    7 o  147.188   5.0527  172.026   8.4962  169.028   9.1336  191.285   23.150  143.242   3.8836  151.134   9.3293 -7.892258 10.10533 
1 1 1   -6   14    8 o   74.722   8.7349   46.805   10.716   46.805   10.716   0.0000   0.0000   74.722   8.7349  ?   ?       ?      ? 
1 1 1   -6   14    9 o   60.450   12.106   12.445   7.6219   8.1638   7.8741   76.082   30.357   32.741   11.646   88.158   21.227 -55.41671 24.21191 
1 1 1   -6   14   10 o   65.763   8.5855   36.543   9.2701   36.543   9.2701   0.0000   0.0000   65.763   8.5855  ?   ?       ?      ? 
1 1 1   -6   14   11 o  141.797   7.2566  168.839   16.894   0.0000   0.0000  168.839   16.894  ?   ?   141.797   7.2566      ?      ? 
1 1 1   -6   14   12 o  107.638   5.3110   96.526   9.3861   96.526   9.3861   0.0000   0.0000  107.638   5.3110  ?   ?       ?      ? 
1 1 1   -6   14   13 o   50.973   7.4060   26.843   6.6360   41.947   8.5880   4.4611   10.454   70.529   7.4163   31.416   12.822 39.11234 14.81204 
1 1 1   -6   14   14 o  111.774   7.3764  106.198   13.537   0.0000   0.0000  106.198   13.537  ?   ?   111.774   7.3764      ?      ? 
1 1 1   -6   14   15 o   70.664   5.9832   43.136   6.8743   45.393   9.2734   40.383   10.242   72.981   7.7391   68.347   9.1271 4.634186 11.96649 
1 1 1   -6   14   16 o   97.089   7.2143   80.287   11.500   80.287   11.500   0.0000   0.0000   97.089   7.2143  ?   ?       ?      ? 
1 1 1   -6   14   17 o   57.103   11.446   30.516   10.358   0.0000   0.0000   30.516   10.358  ?   ?    57.103   11.446      ?      ? 
1 1 1   -6   14   18 o   48.032   10.325   25.092   9.4025   6.2771   20.220   30.283   10.621   39.134   16.980   56.930   11.752 -17.79626 20.65007 
1 1 1   -6   15    1 f   85.430   7.7256   45.409   7.0118   41.274   7.3559   86.530   23.197   70.564   6.3491  100.296   14.086 -29.73160 15.45123 
1 1 1   -6   15    2 o  113.759   6.5033  107.804   12.016  131.328   17.679   87.608   16.381  125.377   8.5884  102.142   9.7677 23.23456 13.00653 
1 1 1   -6   15    3 o   97.434   7.0502   75.206   9.3189   71.904   10.448   88.054   20.609   93.084   6.8362  101.784   12.332 -8.699966 14.10042 
1 1 1   -6   15    4 o  106.633   8.6517   84.821   14.056   66.779   16.528  131.968   26.717   88.895   11.324  124.372   13.084 -35.47751 17.30348 
1 1 1   -6   15    5 o   71.421   9.7009   43.545   11.067   54.111   17.174   36.041   14.473   79.396   13.175   63.445   14.243 15.95052 19.40174 
1 1 1   -6   15    6 o   42.360   9.9311   11.468   9.1820  -1.4123   12.401   27.100   13.661   30.160   13.188   54.560   14.852 -24.40023 19.86222 
1 1 1   -6   15    7 o   94.605   6.1917   70.759   7.3157   68.340   8.0039   83.036   18.033   90.778   5.3701   98.431   11.158 -7.652756 12.38336 
1 1 1   -6   15    8 o   86.762   7.8098   63.292   11.125   63.292   11.125   0.0000   0.0000   86.762   7.8098  ?   ?       ?      ? 
1 1 1   -6   15    9 o   66.968   7.1243   34.820   5.8692   32.536   6.4199   46.446   14.484   62.361   6.2701   71.575   12.795 -9.214100 14.24853 
1 1 1   -6   15   10 o   86.223   9.1174   62.429   10.570   74.474   22.552   59.039   11.966   89.125   16.000   83.321   8.7471 5.803825 18.23473 
1 1 1   -6   15   11 o   64.337   10.099   43.870   10.785   19.159   18.114   57.443   13.424   47.174   17.530   81.500   10.032 -34.32609 20.19770 
1 1 1   -6   15   12 o   48.846   11.238   20.991   9.1212   24.871   19.491   19.903   10.321   51.368   18.317   46.325   13.026 5.043064 22.47627 
1 1 1   -6   15   13 o   74.889   10.255   67.219   9.6885   76.624   10.840   29.859   21.604   95.211   6.9341   54.567   19.303 40.64408 20.51041 
1 1 1   -6   15   14 o   38.216   12.903   13.029   9.6096   0.0000   0.0000   13.029   9.6096  ?   ?    38.216   12.903      ?      ? 
1 1 1   -6   15   15 o   84.080   5.5474   56.203   7.1306   49.329   8.4507   73.195   13.287   76.274   6.7480   91.887   8.8068 -15.61335 11.09487 
1 1 1   -6   15   16 o   98.053   7.0943   82.261   11.421   82.261   11.421   0.0000   0.0000   98.053   7.0943  ?   ?       ?      ? 
1 1 1   -6   15   17 o   29.711   7.5683   6.7390   4.0935   6.5779   4.5955   7.3577   9.0077   27.617   8.9069   31.805   12.239 -4.187891 15.13663 
1 1 1   -6   16    1 o   52.048   16.974   24.303   16.663   0.0000   0.0000   24.303   16.663  ?   ?    52.048   16.974      ?      ? 
1 1 1   -6   16    2 o   88.833   7.4403   58.761   8.4353   54.265   9.2149   82.010   20.955   80.620   6.9616   97.045   13.152 -16.42558 14.88064 
1 1 1   -6   16    3 o  173.242   9.3565  254.063   26.614   0.0000   0.0000  254.063   26.614  ?   ?   173.242   9.3565      ?      ? 
1 1 1   -6   16    4 o   36.802   10.798   4.9907   10.730   0.9760   16.672   7.8289   14.018   35.929   15.504   37.674   15.035 -1.744186 21.59658 
1 1 1   -6   16    5 o  124.834   7.6466  126.038   14.656  112.794   17.477  157.419   26.903  115.220   9.2386  134.448   12.187 -19.22739 15.29321 
1 1 1   -6   16    6 o   29.612   7.7049   6.4753   3.5490   6.9471   3.7109   1.4210   12.147   28.198   7.7675   31.027   13.309 -2.828611 15.40981 
1 1 1   -6   16    7 o   96.748   7.8798   78.835   12.517   78.835   12.517   0.0000   0.0000   96.748   7.8798  ?   ?       ?      ? 
1 1 1   -6   16    8 o  154.974   8.8726  204.738   22.576   0.0000   0.0000  204.738   22.576  ?   ?   154.974   8.8726      ?      ? 
1 1 1   -6   16    9 o   68.550   6.9644   40.552   5.5788   40.306   6.1041   41.799   13.746   69.541   5.3462   67.559   12.862 1.981804 13.92873 
1 1 1   -6   16   10 o  100.655   5.7980   82.099   7.0796   80.242   7.7104   92.074   17.871   98.296   4.7775  103.015   10.566 -4.718727 11.59608 
1 1 1   -6   16   11 o   55.370   7.0284   26.511   5.3679   25.841   6.1654   28.608   10.913   55.282   6.7927   55.458   12.307 -0.1760254 14.05674 
1 1 1   -6   16   13 o  115.963   5.3451  115.809   9.9649  119.253   12.980  110.866   15.551  118.598   6.6660  113.328   8.3574 5.269974 10.69024 
1 1 1   -6   16   14 o   50.684   13.384   22.367   16.938   43.085   23.239  -1.1109   24.738   62.214   20.026   39.154   17.763 23.05960 26.76882 
1 1 1   -6   16   15 o   47.492   10.753   9.7704   4.2862   8.4486   4.3630   46.329   22.945   30.727   8.4053   64.257   19.796 -33.53014 21.50612 
1 1 1   -6   16   16 o   51.270   8.1262   21.806   5.5887   20.226   6.2081   28.557   12.835   48.544   7.7891   53.996   14.264 -5.452042 16.25241 
1 1 1   -6   17    1 o   76.405   11.458   52.021   14.913   22.689   19.661   91.762   22.885   51.017   18.375  101.794   13.693 -50.77726 22.91587 
1 1 1   -6   17    2 o  106.900   8.6990  100.053   15.146   96.261   22.594  103.147   20.412  104.602   13.156  109.199   11.385 -4.597519 17.39802 
1 1 1   -6   17    3 o  176.454   8.3574  253.006   21.263  235.185   24.421  308.863   43.235  166.520   8.9322  186.389   14.128 -19.86929 16.71471 
1 1 1   -6   17    4 o   85.539   7.3350   48.030   7.2914   42.823   7.7549   87.726   21.413   71.518   6.6042   99.560   13.099 -28.04125 14.67008 
1 1 1   -6   17    5 o   29.897   9.4851  -3.4800   9.5741 -11.8948   16.416   0.8577   11.786   29.476   13.760   30.318   13.059 -0.8420124 18.97013 
1 1 1   -6   17    6 o  107.631   5.5074   96.654   9.7324   96.654   9.7324   0.0000   0.0000  107.631   5.5074  ?   ?       ?      ? 
1 1 1   -6   17    7 o   68.833   7.4348   39.586   6.8054   38.007   7.6872   45.310   14.634   67.232   6.9639   70.433   13.138 -3.201241 14.86961 
1 1 1   -6   17    8 o  101.165   6.4570   87.352   10.332   85.949   12.950   89.811   17.137  100.637   7.8372  101.693   10.264 -1.056084 12.91399 
1 1 1   -6   17    9 o   49.614   7.6050   21.705   4.3373   21.594   4.6543   22.441   11.958   50.775   5.5830   48.454   14.148 2.321453 15.21002 
1 1 1   -6   17   10 o  105.479   8.8921  100.407   15.140   80.684   21.343  120.386   21.481   94.047   13.822  116.911   11.191 -22.86452 17.78411 
1 1 1   -6   17   11 o  135.931   7.7731  162.254   17.223  146.144   22.758  183.851   26.350  128.320   10.802  143.542   11.181 -15.22141 15.54623 
1 1 1   -6   17   12 o   47.474   11.879   19.822   10.382   27.659   20.849   17.239   11.972   52.056   18.896   42.892   14.402 9.164742 23.75885 
1 1 1   -6   17   13 o   31.951   10.673 -14.5909   14.699 -23.0268   19.996  -4.6736   21.681   28.589   13.843   35.312   16.248 -6.722105 21.34534 
1 1 1   -6   17   14 o   67.799   6.3374   34.996   5.7975   31.397   6.4295   50.651   13.409   60.772   6.4437   74.826   10.915 -14.05321 12.67480 
1 1 1   -6   17   15 f   51.478   7.8288   21.665   5.2693   20.051   5.8195   29.011   12.414   48.422   7.3199   54.533   13.841 -6.111370 15.65754 
1 1 1   -6   18    1 o   59.504   8.9882   38.167   7.8123   44.933   9.0603   18.555   15.425   72.962   7.5633   46.047   16.308 26.91524 17.97650 
1 1 1   -6   18    2 o   36.381   15.216   5.1248   15.216   0.0000   0.0000   5.1248   15.216  ?   ?    36.381   15.216      ?      ? 
1 1 1   -6   18    3 o   51.325   8.9325   22.294   5.8100   21.772   6.2800   25.396   15.307   50.787   7.5313   51.863   16.200 -1.076504 17.86495 
1 1 1   -6   18    4 o   66.881   8.8802   45.786   9.2171   65.756   12.192   19.143   14.082   87.834   8.4539   45.929   15.619 41.90454 17.76037 
1 1 1   -6   18    5 o   30.065   14.076 -12.3118   17.387 -12.3118   17.387   0.0000   0.0000   30.065   14.076  ?   ?       ?      ? 
1 1 1   -6   18    6 o   22.629   7.2960  -0.1752   2.3963  -0.3304   2.4469   3.4611   11.842   13.574   5.8981   31.684   13.347 -18.11029 14.59204 
1 1 1   -6   18    7 o   91.325   10.834   73.301   16.245   0.0000   0.0000   73.301   16.245  ?   ?    91.325   10.834      ?      ? 
1 1 1   -6   18    8 o   42.652   14.619   16.372   12.337   0.0000   0.0000   16.372   12.337  ?   ?    42.652   14.619      ?      ? 
1 1 1   -6   18    9 o   51.092   10.617   27.029   12.223  -8.1790   21.705   43.379   14.791   34.824   16.107   67.360   13.836 -32.53606 21.23364 
1 1 1   -6   18   10 o   45.977   11.733   20.323   11.068   12.234   22.119   23.024   12.783   43.392   18.258   48.563   14.741 -5.171741 23.46562 
1 1 1   -6   18   11 o   43.913   11.915   8.3533   10.126   38.672   23.500   1.4398   11.222   58.475   20.169   29.350   12.692 29.12486 23.83030 
1 1 1   -6   18   12 o   44.732   18.716   15.092   23.034   15.092   23.034   0.0000   0.0000   44.732   18.716  ?   ?       ?      ? 
1 1 1   -6   18   13 o   41.006   11.784   7.9750   10.345   28.456   23.050   2.8092   11.576   51.536   19.638   30.477   13.031 21.05857 23.56797 
1 1 1   -6   18   14 o   45.461   11.822   21.966   11.588   9.4714   24.820   25.448   13.103   41.402   18.358   49.520   14.900 -8.118088 23.64386 
1 1 1   -6   19    1 o   39.315   9.1537   13.280   5.2758   13.752   5.5756   9.2455   16.309   39.318   8.8504   39.313   16.026 0.5317688E-02 18.30742 
1 1 1   -6   19    2 o  105.870   6.6551   89.857   8.2826   86.967   8.9434  107.272   21.954  102.082   5.3360  109.659   12.194 -7.576881 13.31024 
1 1 1   -6   19    3 o   46.931   9.1024   12.375   4.9243   9.8596   5.1837   35.644   15.766   33.306   9.1829   60.556   15.719 -27.24984 18.20488 
1 1 1   -6   19    4 o   69.172   7.6193   40.662   8.6534   40.662   8.6534   0.0000   0.0000   69.172   7.6193  ?   ?       ?      ? 
1 1 1   -6   19    5 o  105.094   8.5088   99.416   14.613   88.727   20.572  110.301   20.759   98.887   12.671  111.301   11.360 -12.41380 17.01767 
1 1 1   -6   19    6 f  108.661   6.0632  101.400   9.3009  100.763   10.720  103.341   18.706  109.389   5.9687  107.933   10.556 1.455505 12.12643 
1 1 1   -6   19    7 o   42.209   7.5719   19.850   5.0887   23.022   5.5654   3.6773   12.566   52.155   6.4993   32.263   13.678 19.89145 15.14375 
1 1 1   -6   19    8 o   62.896   12.334   41.374   12.376   39.148   24.469   42.140   14.346   59.355   20.575   66.438   13.609 -7.083233 24.66858 
1 1 1   -6   19    9 o  111.665   9.3711  114.468   14.958  123.973   29.565  111.198   17.342  111.097   16.208  112.232   9.4110 -1.135300 18.74212 
1 1 1   -6   19   10 o   25.160   8.5713 -12.8047   9.3738 -92.4549   28.840  -3.3960   9.9120   25.381   12.904   24.939   11.286 0.4420357 17.14261 
1 1 1   -6   19   11 o   37.369   11.626   2.9490   10.881   17.855   25.246  -0.4511   12.058   45.862   19.413   28.876   12.800 16.98614 23.25288 
1 1 1   -6   19   12 o   45.601   12.527   5.0858   10.517   51.944   27.741  -2.7794   11.366   64.337   21.923   26.865   12.127 37.47269 25.05343 
1 1 1   -6   20    1 o   86.149   7.9712   63.579   8.8293   61.798   9.7861   71.373   20.473   85.274   6.9897   87.025   14.328 -1.751221 15.94236 
1 1 1   -6   20    2 o   40.293   9.3534   13.733   5.5090   13.661   5.8703   14.264   15.950   38.870   9.3191   41.717   16.220 -2.846798 18.70681 
1 1 1   -6   20    3 o   46.926   8.8382   19.622   6.5596   19.622   6.5596   0.0000   0.0000   46.926   8.8382  ?   ?       ?      ? 
1 1 1   -6   20    4 o   81.190   11.951   67.418   16.210   34.929   22.252  104.152   23.661   56.782   19.624  105.599   13.647 -48.81692 23.90261 
1 1 1   -6   20    5 o   81.552   10.616   62.124   13.147   74.221   23.166   56.377   15.968   84.877   17.212   78.227   12.432 6.650627 21.23280 
1 1 1   -6   20    6 o   95.361   11.358   83.032   17.784   0.0000   0.0000   83.032   17.784  ?   ?    95.361   11.358      ?      ? 
1 1 1   -6   20    7 o   56.341   8.3173   24.413   5.2973   22.627   5.6500   37.393   15.233   51.605   6.6683   61.076   15.240 -9.470955 16.63455 
1 1 1   -6   20    8 o   38.616   11.841   7.6191   11.483   10.881   26.398   6.8578   12.753   43.250   19.067   33.981   14.047 9.269508 23.68246 
1 1 1   -6   20    9 o   47.565   12.119   22.981   12.054   7.2627   26.574   27.053   13.525   43.018   19.039   52.112   14.998 -9.093891 24.23709 
1 1 1   -6   20   10 o   50.395   10.813   28.361   13.483 -24.0335   26.900   45.942   15.582   33.189   16.066   67.602   14.475 -34.41361 21.62543 
1 1 1   -6   21    1 o   54.109   5.7824   25.927   4.9444   22.938   7.2932   28.470   6.7261   50.518   9.1290   57.701   7.0998 -7.182968 11.56482 
1 1 1   -6   21    2 f   71.342   22.176   62.688   28.722   62.688   28.722   0.0000   0.0000   71.342   22.176  ?   ?       ?      ? 
1 1 1   -6   21    3 o   26.783   8.1403   3.4117   4.5087   4.4043   4.7049  -7.7542   15.780   24.322   8.9537   29.244   13.597 -4.922510 16.28063 
1 1 1   -6   21    4 o   49.529   8.8125   26.816   6.6559   29.705   7.3864   14.338   15.350   58.583   7.6794   40.476   15.864 18.10698 17.62496 
1 1 1   -6   21    5 o   47.489   13.351   22.021   15.076 -20.2047   44.120   27.604   16.041   43.348   20.883   51.629   16.640 -8.280788 26.70219 
1 1 1   -6   21    6 o  106.470   10.133   97.429   16.880   72.067   20.587  149.458   29.486   87.225   14.375  125.716   14.285 -38.49138 20.26610 
1 1 1   -6   21    7 o   72.489   10.279   43.297   11.310   28.244   13.242   83.881   21.743   52.461   14.755   92.516   14.314 -40.05469 20.55738 
1 1 1   -5    0    2 o  320.160   4.9690  846.537   36.900  846.537   36.900  846.537   36.900  320.160   7.0273  320.160   7.0273 0.000000 0.000000 
1 1 1   -5    0    3 o   22.265   7.9083   6.0331   5.0259   6.0331   5.0259   6.0331   5.0259   22.265   11.184   22.265   11.184 -0.000000 0.000000 
1 1 1   -5    0    4 o  378.637   5.8237  1183.87   51.146  1183.87   51.146  1183.87   51.146  378.637   8.2360  378.637   8.2360 0.000000 0.000000 
1 1 1   -5    0    5 o   32.049   7.6450   10.951   5.0873   10.951   5.0873   10.951   5.0873   32.049   10.812   32.049   10.812 0.000000 0.000000 
1 1 1   -5    0    6 o  214.368   5.6570  380.967   28.069  380.967   28.069  380.967   28.069  214.368   8.0001  214.368   8.0001 -0.000000 0.000000 
1 1 1   -5    0    7 o  109.201   5.8161   99.997   14.555   99.997   14.555   99.997   14.555  109.201   8.2252  109.201   8.2252 0.000000 0.000000 
1 1 1   -5    0    8 o   69.890   4.5230   41.200   7.1987   41.200   7.1987   41.200   7.1987   69.890   6.3965   69.890   6.3965 0.000000 0.000000 
1 1 1   -5    0    9 o   43.748   6.4479   17.657   5.7741   17.657   5.7741   17.657   5.7741   43.748   9.1187   43.748   9.1187 0.000000 0.000000 
1 1 1   -5    0   10 o  111.870   5.5856  104.473   14.343  104.473   14.343  104.473   14.343  111.870   7.8992  111.870   7.8992 -0.000000 0.000000 
1 1 1   -5    0   11 o  139.781   5.6635  162.334   18.244  162.334   18.244  162.334   18.244  139.781   8.0094  139.781   8.0094 0.000000 0.000000 
1 1 1   -5    0   12 o   31.519   9.0322   11.403   6.4708   11.403   6.4708   11.403   6.4708   31.519   12.773   31.519   12.773 -0.000000 0.000000 
1 1 1   -5    0   13 o  385.105   6.2113  1223.32   55.476  1223.32   55.476  1223.32   55.476  385.105   8.7841  385.105   8.7841 0.000000 0.000000 
1 1 1   -5    0   14 o  128.895   6.6386  139.179   19.626  139.179   19.626  139.179   19.626  128.895   9.3884  128.895   9.3884 0.000000 0.000000 
1 1 1   -5    0   16 o  120.117   5.9247  120.910   16.340  120.910   16.340  120.910   16.340  120.117   8.3788  120.117   8.3788 0.000000 0.000000 
1 1 1   -5    0   17 o   29.729   9.1415   10.515   6.5360   10.515   6.5360   10.515   6.5360   29.729   12.928   29.729   12.928 0.000000 0.000000 
1 1 1   -5    0   18 o  143.413   3.5880  170.043   11.914  170.043   11.914  170.043   11.914  143.413   5.0742  143.413   5.0742 0.000000 0.000000 
1 1 1   -5    0   19 o   72.276   4.9622   44.512   8.1473   44.512   8.1473   44.512   8.1473   72.276   7.0176   72.276   7.0176 0.000000 0.000000 
1 1 1   -5    0   20 o   33.363   11.597   14.346   10.708   14.346   10.708   14.346   10.708   33.363   16.401   33.363   16.401 -0.000000 0.000000 
1 1 1   -5    0   22 o  205.418   3.9435  350.783   18.778  350.783   18.778  350.783   18.778  205.418   5.5769  205.418   5.5769 0.000000 0.000000 
1 1 1   -5    0   23 f   60.229   6.2489   32.473   8.1880   32.473   8.1880   32.473   8.1880   60.229   8.8373   60.229   8.8373 -0.000000 0.000000 
1 1 1   -5    0   24 o  115.120   4.1515  111.104   11.031  111.104   11.031  111.104   11.031  115.120   5.8711  115.120   5.8711 0.000000 0.000000 
1 1 1   -5    1    1 o   79.316   5.0037   51.735   6.4861   48.211   8.6780   56.195   9.7629   76.294   6.9277   82.338   7.2218 -6.044205 10.00735 
1 1 1   -5    1    2 o  125.256   3.9432  129.257   8.0715  132.203   12.069  126.873   10.857  126.515   5.8102  123.998   5.3327 2.516968 7.886468 
1 1 1   -5    1    3 o  169.115   3.7363  235.330   10.309  238.662   15.519  232.698   13.793  170.152   5.5550  168.079   4.9980 2.073120 7.472524 
1 1 1   -5    1    4 o  101.462   3.9967   84.869   6.6554   84.454   9.2744   85.309   9.5561  101.212   5.5810  101.712   5.7223 -0.5003586 7.993311 
1 1 1   -5    1    5 o   31.128   7.6524   7.1936   4.8345   5.3988   6.7719   9.0591   6.9042   28.812   10.716   33.444   10.927 -4.632084 15.30473 
1 1 1   -5    1    6 o  139.296   3.8184  160.148   8.7303  160.581   12.507  159.738   12.192  139.471   5.4617  139.122   5.3376 0.3491821 7.636748 
1 1 1   -5    1    7 o  128.488   5.1576  132.846   9.2474  143.381   19.344  129.725   10.528  131.480   8.9608  125.496   5.1097 5.983925 10.31528 
1 1 1   -5    1    8 o   67.593   4.4428   37.683   4.9304   37.157   6.9494   38.216   6.9960   67.117   6.3063   68.069   6.2598 -0.9521179 8.885619 
1 1 1   -5    1    9 o  298.957   9.2126  739.471   45.220  739.471   45.220   0.0000   0.0000  298.957   9.2126  ?   ?       ?      ? 
1 1 1   -5    1   10 f  326.080   5.0046  875.568   26.791  868.203   37.562  883.192   38.222  324.690   7.0460  327.471   7.1089 -2.781494 10.00913 
1 1 1   -5    1   11 o  112.803   4.0620   97.080   6.7239  121.932   13.445   88.792   7.7645  121.680   6.7301  103.925   4.5505 17.75492 8.124052 
1 1 1   -5    1   12 o  117.881   3.8936  113.423   7.4254  119.648   11.665  109.183   9.6277  120.558   5.8934  115.205   5.0899 5.352371 7.787143 
1 1 1   -5    1   13 f  177.523   3.4922  259.197   10.177  256.665   14.251  261.831   14.539  176.640   4.9138  178.405   4.9634 -1.765137 6.984321 
1 1 1   -5    1   14 o  240.307   4.3747  470.160   16.475  495.627   28.151  456.894   20.318  245.055   6.9967  235.559   5.2534 9.496582 8.749411 
1 1 1   -5    1   15 o  434.102   8.5598  1564.63   55.957  1611.20  102.502  1544.86   66.788  437.002   14.286  431.202   9.4336 5.799683 17.11962 
1 1 1   -5    1   16 o  336.956   5.2812  941.220   29.194  950.448   42.231  932.773   40.402  338.477   7.5991  335.435   7.3360 3.042786 10.56237 
1 1 1   -5    1   17 o   31.918   11.707   7.0144   8.0333   0.0000   0.0000   7.0144   8.0333  ?   ?    31.918   11.707      ?      ? 
1 1 1   -5    1   18 f  231.411   4.1921  443.835   15.924  444.462   22.771  443.235   22.278  231.548   5.9896  231.274   5.8668 0.2742310 8.384186 
1 1 1   -5    1   19 o   35.118   8.2868   10.227   5.2111   10.490   6.0663   9.4878   10.179   34.583   10.071   35.653   13.163 -1.070038 16.57351 
1 1 1   -5    1   21 o   56.838   6.5259   28.910   5.7857   22.507   8.4160   34.647   7.9667   49.840   10.610   63.836   7.6011 -13.99566 13.05185 
1 1 1   -5    1   22 o   33.127   6.8687   8.9618   4.4471   15.895   6.4395   2.6406   6.1488   41.959   9.5607   24.295   9.8646 17.66357 13.73744 
1 1 1   -5    1   23 o   85.432   4.7947   62.013   6.7112   65.075   9.8907   59.400   9.1363   87.326   6.8984   83.539   6.6611 3.787010 9.589463 
1 1 1   -5    1   24 f  113.400   4.6477  106.214   8.3543  120.103   14.078   98.663   10.380  118.587   7.2302  108.213   5.8421 10.37398 9.295469 
1 1 1   -5    2    1 o  101.781   4.7281   84.502   7.8229   93.440   12.139   78.154   10.230  106.295   6.9557   97.266   6.4060 9.028267 9.456207 
1 1 1   -5    2    2 o  194.578   4.1281  307.998   12.577  326.248   21.553  298.576   15.487  198.763   6.6045  190.393   4.9542 8.370346 8.256140 
1 1 1   -5    2    3 o   76.169   6.6272   48.291   8.2659   51.473   11.573   44.976   11.810   78.776   8.9479   73.563   9.7782 5.212906 13.25433 
1 1 1   -5    2    4 o  245.600   5.3888  496.653   18.775  493.382   21.632  506.642   37.800  244.561   5.3873  246.638   9.3345 -2.076889 10.77756 
1 1 1   -5    2    5 o  101.095   3.9942   84.356   6.6296   85.094   9.4131   83.629   9.3388  101.534   5.6465  100.656   5.6508 0.8782883 7.988449 
1 1 1   -5    2    6 o  103.203   3.9536   87.789   6.6728   85.593   8.9967   90.473   9.9484  101.797   5.3828  104.608   5.7923 -2.811195 7.907299 
1 1 1   -5    2    7 o  158.247   4.2570  206.445   11.056  214.270   15.730  198.804   15.544  161.220   5.9424  155.275   6.0972 5.944611 8.514004 
1 1 1   -5    2    8 o  276.768   6.6768  631.520   30.340   0.0000   0.0000  631.520   30.340  ?   ?   276.768   6.6768      ?      ? 
1 1 1   -5    2    9 o  276.516   4.4325  629.256   20.029  637.161   29.895  622.818   26.978  278.045   6.5487  274.988   5.9753 3.056732 8.865026 
1 1 1   -5    2   10 o  348.459   5.7317  1000.60   32.787  1019.04   46.887  982.951   45.866  351.597   8.1220  345.320   8.0896 6.277130 11.46339 
1 1 1   -5    2   11 o   83.889   5.8602   54.762   7.1201   51.411   8.1938   65.096   14.388   79.027   6.3149   88.751   9.8738 -9.723328 11.72050 
1 1 1   -5    2   12 o  192.374   4.0110  302.444   12.197  296.808   15.238  312.495   20.348  189.962   4.8858  194.786   6.3625 -4.824936 8.021998 
1 1 1   -5    2   13 o   46.213   6.6592   17.374   5.2142   32.493   7.9313   5.8655   6.9197   62.753   7.6979   29.672   10.868 33.08081 13.31838 
1 1 1   -5    2   14 o  259.289   4.4175  552.336   18.473  543.593   23.888  565.343   29.137  256.850   5.6645  261.729   6.7803 -4.879028 8.835072 
1 1 1   -5    2   15 o  200.476   5.2333  327.598   14.768  342.654   30.268  322.894   16.919  203.036   9.0798  197.917   5.2066 5.118317 10.46664 
1 1 1   -5    2   16 o  107.935   4.3474   96.273   7.7034   97.931   10.995   94.674   10.797  108.847   6.1521  107.023   6.1443 1.824272 8.694889 
1 1 1   -5    2   17 o   61.164   5.5477   30.995   5.5444   35.505   8.0824   26.987   7.6200   65.382   7.5291   56.945   8.1500 8.437019 11.09548 
1 1 1   -5    2   18 o  186.609   3.7723  287.679   11.459  283.417   15.189  293.307   17.456  185.106   4.9978  188.111   5.6518 -3.005188 7.544608 
1 1 1   -5    2   19 o   75.047   5.0366   46.053   6.1165   38.663   7.9091   57.050   9.6478   67.775   7.1075   82.319   7.1382 -14.54409 10.07330 
1 1 1   -5    2   20 o   29.409   10.042   7.0430   5.8211   7.0430   5.8211   0.0000   0.0000   29.409   10.042  ?   ?       ?      ? 
1 1 1   -5    2   21 o  198.288   6.2376  326.565   14.676  357.012   37.670  321.116   15.936  200.324   11.453  196.252   4.9455 4.072083 12.47522 
1 1 1   -5    2   22 o  127.363   4.4035  134.073   8.8573  146.817   14.971  127.209   10.986  131.520   6.9330  123.206   5.4311 8.313919 8.806983 
1 1 1   -5    2   23 o   70.469   6.2747   41.226   6.8419   37.011   8.2271   50.680   12.321   65.515   7.6483   75.422   9.9494 -9.907257 12.54937 
1 1 1   -5    2   24 o   86.383   5.0476   63.523   7.1554   65.044   10.318   62.114   9.9319   87.353   7.1940   85.412   7.0823 1.941177 10.09515 
1 1 1   -5    3    1 o  146.626   7.1521  158.289   11.642  151.657   12.387  208.561   34.103  135.644   5.5617  157.609   13.179 -21.96568 14.30422 
1 1 1   -5    3    2 o   57.077   8.6675   25.472   6.4855   24.029   7.1712   31.957   15.198   53.861   8.1093   60.293   15.321 -6.432148 17.33507 
1 1 1   -5    3    3 o  115.894   5.4062  110.153   9.0463  108.859   10.506  113.863   17.791  114.855   5.5711  116.932   9.2667 -2.076538 10.81244 
1 1 1   -5    3    4 o  102.150   4.1933   82.618   6.6346   76.134   8.0021   96.876   11.867   96.087   5.0723  108.212   6.6790 -12.12497 8.386683 
1 1 1   -5    3    5 o   92.141   4.8887   71.124   7.1940   74.185   9.2809   66.516   11.387   94.755   5.9655   89.526   7.7466 5.228859 9.777355 
1 1 1   -5    3    6 o  116.126   3.8741  111.140   7.3775  109.812   10.158  112.622   10.732  115.403   5.3613  116.848   5.5938 -1.445068 7.748203 
1 1 1   -5    3    7 o   85.902   5.0427   60.271   6.6252   62.991   11.863   59.037   7.9869   87.191   8.2864   84.613   5.7491 2.577934 10.08549 
1 1 1   -5    3    8 o  187.732   3.9817  283.918   10.930  303.657   21.268  276.833   12.741  191.965   6.7478  183.499   4.2289 8.465866 7.963466 
1 1 1   -5    3    9 o  148.811   5.2611  176.557   10.246  192.719   23.493  172.760   11.386  152.686   9.3713  144.935   4.7849 7.751221 10.52221 
1 1 1   -5    3   10 o  253.101   4.3434  525.956   17.857  536.184   27.445  518.448   23.515  255.184   6.5504  251.018   5.7057 4.165634 8.686871 
1 1 1   -5    3   11 o  191.736   3.9730  300.162   12.207  313.046   19.709  292.143   15.548  195.004   6.1557  188.469   5.0245 6.535080 7.945951 
1 1 1   -5    3   12 o  201.548   5.2700  334.255   17.439  334.255   17.439   0.0000   0.0000  201.548   5.2700  ?   ?       ?      ? 
1 1 1   -5    3   13 o   84.924   4.7710   59.402   6.6456   58.093   9.1561   60.859   9.6609   83.942   6.6434   85.906   6.8495 -1.963608 9.542064 
1 1 1   -5    3   14 o   77.206   6.0498   46.170   7.2699   59.621   13.036   40.098   8.7583   84.771   9.3663   69.642   7.6597 15.12930 12.09950 
1 1 1   -5    3   15 o   86.220   4.8359   61.109   6.8139   57.562   9.1180   65.596   10.254   83.422   6.6570   89.017   7.0161 -5.594910 9.671721 
1 1 1   -5    3   16 f   72.054   7.7433   47.970   8.0182   34.225   13.528   55.414   9.9555   62.368   13.594   81.739   7.4181 -19.37120 15.48665 
1 1 1   -5    3   17 o  191.553   3.9266  302.852   12.265  299.177   16.370  307.556   18.519  190.304   5.2393  192.801   5.8501 -2.497864 7.853269 
1 1 1   -5    3   18 o   58.580   7.6540   28.719   7.3617   28.719   7.3617   0.0000   0.0000   58.580   7.6540  ?   ?       ?      ? 
1 1 1   -5    3   19 o  150.301   4.1137  188.723   10.150  188.209   14.211  189.257   14.501  150.116   5.7659  150.487   5.8688 -0.3712463 8.227343 
1 1 1   -5    3   20 o  154.087   4.9304  199.398   11.696  201.686   20.475  198.289   14.250  154.062   8.0944  154.113   5.6318 -0.5024719E-01 9.860859 
1 1 1   -5    3   21 f   23.475   6.1803  -0.3553   3.9958  -8.5422   5.4751   8.9745   5.8447   14.967   7.2463   31.983   10.014 -17.01513 12.36058 
1 1 1   -5    3   22 o   14.754   7.0798  -6.7234   4.9560   0.0000   0.0000  -6.7234   4.9560  ?   ?    14.754   7.0798      ?      ? 
1 1 1   -5    3   23 o   46.968   8.9623   15.742   5.9205   11.631   6.5460   34.220   13.879   35.519   10.496   58.418   14.530 -22.89859 17.92456 
1 1 1   -5    3   24 f   72.803   5.2894   45.211   6.3030   43.299   8.5214   47.520   9.3658   71.186   7.2909   74.421   7.6650 -3.235275 10.57873 
1 1 1   -5    4    1 o   56.043   10.690   24.300   7.8182   22.935   8.4599   32.289   20.465   51.486   10.367   60.601   18.699 -9.115196 21.38064 
1 1 1   -5    4    2 o   42.661   6.7570   15.050   4.9718   25.164   7.3880   6.6794   6.7215   55.041   8.1753   30.281   10.761 24.76058 13.51403 
1 1 1   -5    4    3 o  178.600   4.3512  262.961   11.838  261.961   14.278  265.160   21.172  178.272   4.8780  178.929   7.2068 -0.6574707 8.702476 
1 1 1   -5    4    4 o  110.857   4.0942   99.232   7.1541   93.805   8.8394  109.537   12.180  106.644   5.0483  115.070   6.4471 -8.426331 8.188424 
1 1 1   -5    4    5 o  161.685   3.8630  209.836   9.2511  202.467   10.849  229.472   17.710  156.798   4.2141  166.572   6.4754 -9.774170 7.725922 
1 1 1   -5    4    6 o  174.040   5.8278  234.522   11.011  272.991   32.242  229.443   11.715  181.083   10.844  166.997   4.2726 14.08659 11.65558 
1 1 1   -5    4    7 o  213.293   3.8324  374.538   13.408  374.655   18.565  374.411   19.385  213.341   5.3002  213.245   5.5368 0.9591675E-01 7.664719 
1 1 1   -5    4    8 o  416.787   6.6122  1436.40   45.123  1454.68   66.507  1420.80   61.423  419.127   9.6646  414.446   9.0267 4.681335 13.22440 
1 1 1   -5    4    9 o   94.743   4.0791   72.325   6.2204   81.363   10.042   66.699   7.9237   99.432   6.1511   90.054   5.3590 9.378616 8.158169 
1 1 1   -5    4   10 o  214.070   4.7617  378.099   16.083  375.069   26.679  379.828   20.158  213.297   7.6182  214.844   5.7146 -1.546906 9.523338 
1 1 1   -5    4   11 o  278.222   5.5468  636.570   23.106  633.628   27.491  643.651   42.643  277.411   6.0357  279.032   9.3080 -1.621216 11.09359 
1 1 1   -5    4   12 o  274.609   4.7331  621.739   21.247  618.221   31.509  624.672   28.773  273.846   7.0079  275.372   6.3639 -1.526276 9.466250 
1 1 1   -5    4   13 o  170.760   4.6925  241.102   13.035  245.512   17.388  235.445   19.695  172.602   6.1358  168.917   7.1013 3.685944 9.384917 
1 1 1   -5    4   14 o  325.759   5.3183  875.334   28.352  860.875   38.427  892.610   42.003  322.884   7.2486  328.634   7.7844 -5.750641 10.63666 
1 1 1   -5    4   15 o   98.115   4.6950   78.648   7.4730   86.232   11.689   73.405   9.7185  102.021   6.9783   94.210   6.2830 7.811531 9.390032 
1 1 1   -5    4   16 o  115.784   4.1457  109.011   7.6820  119.006   12.557  103.033   9.7112  119.875   6.3800  111.692   5.2956 8.182961 8.291408 
1 1 1   -5    4   17 o   66.405   7.5505   30.666   7.1280   51.738   15.622   25.126   8.0104   78.006   12.198   54.804   8.9023 23.20146 15.10095 
1 1 1   -5    4   18 o   44.280   6.8382   17.163   4.8285   15.900   6.6279   18.591   7.0485   42.512   9.7087   46.048   9.6324 -3.535835 13.67634 
1 1 1   -5    4   19 o  126.283   5.2125  133.564   10.414  132.407   13.070  135.576   17.237  125.919   6.3217  126.647   8.2896 -0.7283630 10.42501 
1 1 1   -5    4   20 o   25.800   9.5686   4.6190   5.3918   4.6190   5.3918   0.0000   0.0000   25.800   9.5686  ?   ?       ?      ? 
1 1 1   -5    4   21 o   63.577   5.3065   34.320   5.5390   34.593   7.8295   34.048   7.8370   63.839   7.4699   63.315   7.5389 0.5239944 10.61296 
1 1 1   -5    4   22 f   42.884   9.0478   17.709   6.4108   13.974   13.367   18.824   7.3059   40.319   15.044   45.450   10.057 -5.131054 18.09551 
1 1 1   -5    4   23 o  103.134   4.4486   89.998   7.5287   91.504   10.865   88.607   10.442  103.925   6.3676  102.343   6.2141 1.582916 8.897294 
1 1 1   -5    4   24 o   81.635   6.1665   57.614   7.8040   55.632   9.5259   61.660   13.609   80.388   7.2173   82.881   10.001 -2.493263 12.33309 
1 1 1   -5    5    1 o   47.217   7.9746   19.323   6.1030   16.906   8.3430   22.105   8.9510   44.049   11.435   50.386   11.118 -6.336647 15.94922 
1 1 1   -5    5    2 o   98.045   4.6093   79.360   7.3961   77.151   10.008   82.018   10.978   96.570   6.3121   99.519   6.7187 -2.948936 9.218672 
1 1 1   -5    5    3 o  156.518   3.9997  201.579   10.165  208.204   15.689  196.787   13.344  158.655   6.0229  154.381   5.2644 4.274490 7.999310 
1 1 1   -5    5    4 o  282.415   4.9280  653.805   22.073  638.581   27.681  680.392   36.580  278.175   6.0608  286.655   7.7721 -8.480682 9.855929 
1 1 1   -5    5    5 o  154.389   4.3763  196.484   10.575  196.915   17.903  196.253   13.106  154.411   7.0615  154.366   5.1712 0.4521179E-01 8.752511 
1 1 1   -5    5    6 f  230.680   4.1085  437.840   15.507  445.169   22.989  431.721   21.005  232.418   6.0243  228.942   5.5881 3.475708 8.217010 
1 1 1   -5    5    7 o  232.934   4.0780  446.749   15.592  445.281   22.284  448.157   21.824  232.551   5.8363  233.318   5.6971 -0.7660065 8.155923 
1 1 1   -5    5    8 f   55.064   5.0834   24.616   4.5361   19.629   6.0563   30.988   6.8460   48.795   7.5596   61.333   6.7983 -12.53875 10.16683 
1 1 1   -5    5    9 o  238.394   4.3974  465.438   17.078  486.256   26.051  449.748   22.616  243.012   6.5292  233.776   5.8922 9.235764 8.794766 
1 1 1   -5    5   10 o  215.561   4.2874  379.490   14.926  398.544   23.565  366.724   19.289  220.000   6.5240  211.122   5.5646 8.877548 8.574797 
1 1 1   -5    5   11 o  163.083   5.0186  219.111   12.452  219.559   22.291  218.908   15.013  163.078   8.3252  163.087   5.6067 -0.8941650E-02 10.03713 
1 1 1   -5    5   12 f   76.573   4.9060   48.176   6.1533   46.170   8.3598   50.548   9.0900   74.845   6.8029   78.301   7.0707 -3.455482 9.811902 
1 1 1   -5    5   13 o  335.715   6.3830  936.247   33.551  924.950   56.527  942.391   41.689  333.683   10.318  337.748   7.5179 -4.064972 12.76607 
1 1 1   -5    5   14 o   51.525   6.7769   22.857   5.5021   32.586   7.9614   13.963   7.6125   62.755   7.7269   40.295   11.136 22.45948 13.55387 
1 1 1   -5    5   15 o   78.217   5.1438   50.132   6.5653   45.437   8.7188   56.281   9.9773   74.047   7.1716   82.388   7.3758 -8.341103 10.28757 
1 1 1   -5    5   16 o  185.154   3.9749  278.970   11.219  271.804   13.470  295.196   20.270  181.556   4.5188  188.751   6.5406 -7.195175 7.949751 
1 1 1   -5    5   17 o  102.522   4.4567   86.686   7.4508   83.890   9.9057   90.329   11.307  100.672   5.9930  104.372   6.5980 -3.700958 8.913451 
1 1 1   -5    5   18 o   31.451   10.048   8.3009   5.8592   8.3009   5.8592   0.0000   0.0000   31.451   10.048  ?   ?       ?      ? 
1 1 1   -5    5   19 o   57.032   7.8390   27.433   7.3404   27.433   7.3404   0.0000   0.0000   57.032   7.8390  ?   ?       ?      ? 
1 1 1   -5    5   20 o  103.068   4.4550   88.593   7.5082   84.992   10.094   93.053   11.234  100.798   6.0990  105.338   6.4954 -4.540344 8.910004 
1 1 1   -5    5   21 o  117.067   5.8666  118.995   10.516  111.142   18.164  122.954   12.897  113.236   9.7699  120.898   6.4974 -7.661781 11.73315 
1 1 1   -5    5   22 o   77.522   6.7144   54.158   8.0931   58.917   10.272   46.368   13.143   83.032   7.5345   72.012   11.116 11.01978 13.42871 
1 1 1   -5    5   23 o   75.056   8.4139   43.474   7.9088   68.455   19.582   38.605   8.6453   83.258   14.871   66.854   7.8761 16.40448 16.82776 
1 1 1   -5    6    1 o   85.322   5.4635   60.211   7.6403   60.373   11.145   60.066   10.494   85.412   7.9475   85.232   7.4990 0.1801300 10.92693 
1 1 1   -5    6    2 o  158.566   4.4088  206.145   11.378  216.385   17.444  198.563   15.010  161.933   6.5612  155.199   5.8907 6.734268 8.817551 
1 1 1   -5    6    3 o   64.189   5.8421   33.363   6.0604   30.195   7.7812   38.247   9.6626   60.426   7.8431   67.952   8.6606 -7.526680 11.68418 
1 1 1   -5    6    4 o  121.391   5.6015  116.564   9.7182  133.161   19.870  111.346   11.142  126.586   9.5603  116.196   5.8402 10.39015 11.20302 
1 1 1   -5    6    5 o   83.081   4.6280   55.165   6.1364   50.123   7.6796   64.071   10.206   78.013   5.9956   88.149   7.0516 -10.13545 9.255957 
1 1 1   -5    6    6 o  211.694   3.9026  368.746   13.535  371.098   19.828  366.693   18.523  212.308   5.6882  211.080   5.3447 1.228439 7.805189 
1 1 1   -5    6    7 f  317.615   5.1508  831.135   26.716  835.258   39.947  827.798   35.936  318.262   7.6447  316.967   6.9052 1.294098 10.30163 
1 1 1   -5    6    8 o  253.951   4.3983  530.117   18.291  539.302   26.958  522.282   24.899  255.967   6.4144  251.936   6.0194 4.031540 8.796516 
1 1 1   -5    6    9 o  260.546   4.3934  558.342   18.767  566.360   27.366  551.223   25.786  262.295   6.3545  258.798   6.0686 3.497314 8.786758 
1 1 1   -5    6   10 o  217.987   4.4087  382.621   14.318  411.983   27.055  371.197   16.875  223.532   7.3716  212.442   4.8381 11.09038 8.817463 
1 1 1   -5    6   11 o  162.195   3.8168  213.199   9.5556  226.119   16.875  207.101   11.594  165.693   6.2029  158.698   4.4495 6.995026 7.633691 
1 1 1   -5    6   12 o  102.566   6.3928   86.723   10.766   0.0000   0.0000   86.723   10.766  ?   ?   102.566   6.3928      ?      ? 
1 1 1   -5    6   13 o   34.401   6.8117   9.5244   4.8138   17.388   6.3922  -0.7787   7.3167   45.037   8.9597   23.764   10.263 21.27324 13.62340 
1 1 1   -5    6   14 o  102.966   5.0976   87.895   8.5722   99.985   12.299   76.473   11.954  109.907   6.8155   96.026   7.5823 13.88071 10.19523 
1 1 1   -5    6   15 o   55.882   8.7741   26.007   8.0503   0.0000   0.0000   26.007   8.0503  ?   ?    55.882   8.7741      ?      ? 
1 1 1   -5    6   16 o  109.403   5.6165   97.697   8.7395   95.797   10.054  103.572   17.679  107.638   5.6889  111.169   9.6859 -3.530884 11.23303 
1 1 1   -5    6   17 o   60.907   5.4651   30.042   5.3774   25.014   6.9224   37.693   8.5393   54.688   7.7095   67.126   7.7480 -12.43869 10.93014 
1 1 1   -5    6   18 o   71.812   7.3066   43.473   8.6150   0.0000   0.0000   43.473   8.6150  ?   ?    71.812   7.3066      ?      ? 
1 1 1   -5    6   19 o   74.407   7.1406   43.256   7.3801   57.268   16.132   39.548   8.2995   80.392   12.222   68.422   7.3878 11.97002 14.28120 
1 1 1   -5    6   20 o   51.809   7.1430   24.282   5.5996   25.274   6.8814   22.337   9.6340   54.503   7.6898   49.115   12.040 5.387985 14.28607 
1 1 1   -5    6   21 o   22.156   9.4907   0.3486   6.1617   0.0000   0.0000   0.3486   6.1617  ?   ?    22.156   9.4907      ?      ? 
1 1 1   -5    6   22 o   58.249   7.9238   29.216   7.5782   29.216   7.5782   0.0000   0.0000   58.249   7.9238  ?   ?       ?      ? 
1 1 1   -5    6   23 o  114.973   5.2710  112.527   9.3923  117.855   16.334  109.895   11.480  116.122   8.5674  113.824   6.1428 2.298080 10.54203 
1 1 1   -5    7    1 o   58.199   7.1670   28.751   6.6244   27.248   9.9464   29.949   8.8804   56.268   11.160   60.130   8.9951 -3.861950 14.33408 
1 1 1   -5    7    2 o  224.564   4.3319  415.361   15.969  424.789   22.871  406.393   22.305  227.048   6.1352  222.080   6.1173 4.968246 8.663841 
1 1 1   -5    7    3 o  105.192   6.1076   90.079   9.7052   94.813   17.804   88.077   11.576  107.006   10.134  103.378   6.8202 3.628174 12.21523 
1 1 1   -5    7    4 o  139.535   4.6313  160.748   10.280  161.801   13.039  159.018   16.710  140.203   5.6645  138.867   7.3288 1.335861 9.262691 
1 1 1   -5    7    5 o  183.369   5.6194  268.109   12.796  263.259   14.013  292.437   31.384  178.889   4.7710  187.848   10.176 -8.959091 11.23870 
1 1 1   -5    7    6 o  419.660   7.9164  1461.63   51.561  1467.64   63.415  1449.90   88.568  421.554   9.1622  417.767   12.912 3.786957 15.83276 
1 1 1   -5    7    7 o  202.218   3.9724  335.574   13.008  341.351   20.213  331.489   16.996  203.666   6.0446  200.769   5.1559 2.897308 7.944816 
1 1 1   -5    7    8 o  203.235   3.7703  339.646   12.572  337.041   17.430  342.470   18.152  202.430   5.2442  204.041   5.4183 -1.610855 7.540568 
1 1 1   -5    7    9 o  254.538   5.1610  533.506   20.027  532.379   24.179  535.967   35.741  254.313   5.7907  254.763   8.5447 -0.4501495 10.32200 
1 1 1   -5    7   10 o  452.591   6.9706  1695.21   51.788  1716.53   74.153  1674.91   72.358  455.345   9.9186  449.837   9.7970 5.508545 13.94129 
1 1 1   -5    7   11 o  106.723   4.3731   92.832   7.5836  100.678   11.767   87.258   9.9183  110.519   6.4846  102.927   5.8691 7.591766 8.746241 
1 1 1   -5    7   12 o  195.705   4.0505  315.637   13.015  316.354   18.474  314.931   18.338  195.924   5.7428  195.487   5.7136 0.4371948 8.100928 
1 1 1   -5    7   13 o  172.426   4.1962  237.669   10.408  229.942   12.003  261.096   20.899  167.141   4.3738  177.711   7.1626 -10.57030 8.392402 
1 1 1   -5    7   14 o   71.334   5.3973   42.238   6.3187   42.957   8.8590   41.494   9.0149   71.965   7.4977   70.703   7.7658 1.261879 10.79457 
1 1 1   -5    7   15 o   54.083   12.430   25.773   10.806   0.0000   0.0000   25.773   10.806  ?   ?    54.083   12.430      ?      ? 
1 1 1   -5    7   16 o   94.275   4.8692   72.039   7.4104   83.106   11.869   64.970   9.4865  100.019   7.2279   88.531   6.5263 11.48791 9.738336 
1 1 1   -5    7   17 o   84.855   6.9597   54.895   8.0461   73.023   18.140   50.455   8.9775   91.992   12.010   77.718   7.0356 14.27395 13.91945 
1 1 1   -5    7   18 o  135.146   3.9584  148.495   8.2018  161.488   14.741  142.670   9.8707  139.040   6.4572  131.251   4.5804 7.788986 7.916822 
1 1 1   -5    7   19 o   87.384   6.7160   64.123   9.6357   0.0000   0.0000   64.123   9.6357  ?   ?    87.384   6.7160      ?      ? 
1 1 1   -5    7   20 o   67.984   6.9200   39.092   7.7241   39.092   7.7241   0.0000   0.0000   67.984   6.9200  ?   ?       ?      ? 
1 1 1   -5    7   21 o   34.076   8.6388   8.4103   5.1315   7.3153   5.7133   12.979   11.671   29.424   9.9492   38.729   14.125 -9.305050 17.27754 
1 1 1   -5    7   22 o   71.529   5.3024   43.615   6.1823   40.659   8.1719   47.570   9.4536   68.840   7.2301   74.219   7.7579 -5.379189 10.60470 
1 1 1   -5    7   23 f   52.723   6.5561   24.867   5.4899   27.334   7.5247   22.060   8.0275   56.305   8.1396   49.140   10.280 7.164768 13.11217 
1 1 1   -5    8    1 o  185.509   6.0107  265.884   13.324  257.954   14.418  312.272   34.872  177.060   4.9596  193.957   10.951 -16.89696 12.02138 
1 1 1   -5    8    2 o   45.817   8.7262   19.926   8.8435 -24.8664   19.750   31.158   9.8904   30.297   14.427   61.338   9.8208 -31.04049 17.45249 
1 1 1   -5    8    3 o   43.248   7.9799   13.731   6.1309   5.4099   7.8004   27.180   9.9164   30.204   11.445   56.292   11.124 -26.08825 15.95970 
1 1 1   -5    8    4 o  301.216   5.9886  752.276   29.328  777.191   39.230  720.708   44.159  307.018   7.7825  295.415   9.1043 11.60318 11.97729 
1 1 1   -5    8    5 o  171.227   4.2210  238.171   11.572  254.670   18.823  228.148   14.672  175.896   6.5178  166.557   5.3651 9.339630 8.441916 
1 1 1   -5    8    6 o  229.288   5.1188  431.884   17.444  430.060   20.649  436.428   32.598  228.630   5.5009  229.946   8.6343 -1.316620 10.23768 
1 1 1   -5    8    7 o  388.376   7.3243  1248.54   44.076  1250.79   54.080  1244.10   76.064  389.373   8.4593  387.380   11.959 1.992493 14.64860 
1 1 1   -5    8    8 o   43.210   9.6646   16.048   6.6849   16.048   6.6849   0.0000   0.0000   43.210   9.6646  ?   ?       ?      ? 
1 1 1   -5    8    9 o   89.593   4.5542   64.609   6.5760   58.734   8.3895   73.970   10.590   84.452   6.0505   94.735   6.8085 -10.28304 9.108438 
1 1 1   -5    8   10 o  257.831   4.3734  547.643   18.500  548.272   25.681  546.964   26.673  258.003   6.0624  257.660   6.3049 0.3428650 8.746719 
1 1 1   -5    8   11 o  297.338   4.8979  729.630   23.882  728.593   34.624  730.572   32.985  297.098   7.0980  297.579   6.7511 -0.4805603 9.795841 
1 1 1   -5    8   12 o  372.643   5.9612  1147.68   36.319  1165.44   54.076  1133.09   49.021  375.140   8.7796  370.147   8.0661 4.992615 11.92240 
1 1 1   -5    8   13 o   68.016   5.4578   38.669   6.0222   45.669   8.5450   31.760   8.4887   74.241   7.0102   61.791   8.3671 12.45017 10.91562 
1 1 1   -5    8   14 o  167.221   4.0096  225.706   10.062  244.181   18.790  218.279   11.914  171.703   6.6652  162.738   4.4589 8.965134 8.019110 
1 1 1   -5    8   15 o  182.372   5.3708  271.902   13.000  284.901   28.913  268.608   14.554  184.360   9.5517  180.384   4.9141 3.976135 10.74167 
1 1 1   -5    8   16 o  145.555   3.9091  173.927   9.1036  182.930   14.783  168.427   11.554  148.419   6.0663  142.691   4.9319 5.727737 7.818182 
1 1 1   -5    8   17 o  168.100   4.2091  235.597   11.585  232.801   15.768  238.876   17.077  167.110   5.7470  169.089   6.1513 -1.978714 8.418242 
1 1 1   -5    8   18 o   74.969   5.0212   47.289   6.1729   46.603   8.4952   48.056   8.9849   74.433   6.9514   75.506   7.2476 -1.072708 10.04236 
1 1 1   -5    8   19 o  120.730   4.2071  121.996   8.3183  121.348   11.356  122.747   12.220  120.465   5.7413  120.994   6.1511 -0.5291519 8.414167 
1 1 1   -5    8   20 o   29.076   12.529   0.9273   10.857   0.0000   0.0000   0.9273   10.857  ?   ?    29.076   12.529      ?      ? 
1 1 1   -5    8   21 o   34.355   7.4507   10.617   4.5265   10.926   5.7039   10.090   7.4393   34.761   9.6514   33.949   11.354 0.8117218 14.90141 
1 1 1   -5    8   22 o   34.039   7.3421   10.072   4.9899   16.303   6.8875   3.1876   7.2393   42.031   10.105   26.047   10.654 15.98405 14.68425 
1 1 1   -5    9    1 o  214.008   5.1578  368.115   15.419  360.183   17.568  394.725   32.176  209.291   5.1124  218.726   8.9597 -9.434723 10.31562 
1 1 1   -5    9    2 o  163.110   5.7580  200.357   8.4037  196.960   8.7322  242.982   30.930  154.836   3.4349  171.385   10.992 -16.54874 11.51602 
1 1 1   -5    9    3 o   71.440   6.5061   42.185   7.5790   48.803   10.891   35.970   10.554   76.904   8.6251   65.975   9.7430 10.92851 13.01223 
1 1 1   -5    9    4 o   93.325   6.1982   66.803   8.6935   60.132   10.182   84.753   16.701   85.420   7.2597  101.231   10.048 -15.81168 12.39635 
1 1 1   -5    9    5 o  350.943   5.6012  1014.80   32.163  1007.99   43.642  1022.89   47.585  349.715   7.6006  352.170   8.2296 -2.455170 11.20248 
1 1 1   -5    9    6 o   89.220   5.2221   60.426   7.0227   53.511   8.2273   78.991   13.481   80.615   6.2158   97.825   8.3932 -17.20951 10.44423 
1 1 1   -5    9    7 o  316.585   6.8358  819.777   31.225  809.865   36.242  848.333   61.513  313.466   7.0417  319.705   11.719 -6.239563 13.67156 
1 1 1   -5    9    8 o  207.773   3.8782  355.310   13.230  355.409   18.721  355.212   18.698  207.801   5.4871  207.745   5.4820 0.5690002E-01 7.756309 
1 1 1   -5    9    9 o  124.594   4.6024  127.892   9.4001  137.999   13.461  118.273   13.132  129.410   6.3356  119.779   6.6776 9.630386 9.204863 
1 1 1   -5    9   10 f   85.356   5.2143   60.284   7.2908   57.778   10.529   62.592   10.105   83.628   7.6685   87.083   7.0676 -3.455238 10.42866 
1 1 1   -5    9   11 o   58.259   6.3475   28.568   5.6716   41.159   8.4407   18.204   7.6580   70.599   7.2818   45.919   10.399 24.67942 12.69495 
1 1 1   -5    9   12 o   76.859   5.0684   47.587   6.2480   43.049   7.8877   55.231   10.237   72.125   6.6608   81.592   7.6413 -9.466797 10.13687 
1 1 1   -5    9   13 o  157.606   3.8134  204.730   9.7823  202.941   12.980  207.083   14.882  156.863   5.0399  158.349   5.7243 -1.486130 7.626800 
1 1 1   -5    9   14 o   28.280   8.9310  -4.2470   8.4050  -4.8457   12.704  -3.7810   11.209   28.994   12.977   27.567   12.274 1.427547 17.86201 
1 1 1   -5    9   15 o  296.349   5.0348  725.116   23.982  751.317   38.311  708.234   30.752  300.391   7.7678  292.307   6.4077 8.083191 10.06960 
1 1 1   -5    9   16 o   99.315   5.4644   79.019   8.2294   92.427   15.314   73.574   9.7582  104.631   8.9141   94.000   6.3227 10.63120 10.92880 
1 1 1   -5    9   17 o   50.757   9.6796   22.618   7.7722   0.0000   0.0000   22.618   7.7722  ?   ?    50.757   9.6796      ?      ? 
1 1 1   -5    9   18 o   33.014   6.4226   5.8722   3.9455   0.1987   4.7103   19.213   7.2229   19.548   8.3338   46.480   9.7747 -26.93140 12.84513 
1 1 1   -5    9   19 o  117.526   4.4377  116.253   8.5625  114.524   12.044  118.019   12.175  116.637   6.2894  118.416   6.2622 -1.779076 8.875324 
1 1 1   -5    9   20 o   43.005   9.5335   16.792   6.7092   17.764   14.240   16.515   7.6063   43.740   15.650   42.270   10.892 1.469749 19.06709 
1 1 1   -5    9   21 o   29.983   7.2561   7.7905   4.4058   9.7429   5.5197   4.3626   7.3137   32.751   9.6266   27.214   10.860 5.537413 14.51229 
1 1 1   -5    9   22 o   94.330   6.0120   76.487   8.8781   75.066   10.985   79.161   15.075   93.812   7.1320   94.848   9.6804 -1.036095 12.02397 
1 1 1   -5   10    1 o  336.806   10.169  860.973   36.207  837.062   38.320  1060.02  110.563  318.721   7.3229  354.892   18.975 -36.17056 20.33870 
1 1 1   -5   10    2 f  121.373   8.0758  121.497   16.093  121.497   16.093   0.0000   0.0000  121.373   8.0758  ?   ?       ?      ? 
1 1 1   -5   10    3 o   90.220   9.6138   67.289   14.241   0.0000   0.0000   67.289   14.241  ?   ?    90.220   9.6138      ?      ? 
1 1 1   -5   10    4 o  101.070   5.3473   84.183   8.8649   85.635   12.867   82.871   12.231  101.891   7.6916  100.249   7.4307 1.641823 10.69462 
1 1 1   -5   10    5 o  132.978   4.5086  142.671   9.5559  157.724   15.834  134.048   11.985  138.340   6.9710  127.616   5.7197 10.72417 9.017185 
1 1 1   -5   10    6 o  218.746   7.6017  365.752   17.916  356.352   19.023  439.512   53.289  208.070   5.5684  229.422   14.147 -21.35243 15.20346 
1 1 1   -5   10    7 o  235.868   4.7150  447.591   16.302  434.972   19.020  482.526   31.646  229.940   5.0379  241.797   7.9714 -11.85736 9.429948 
1 1 1   -5   10    8 o   38.759   7.8406   12.774   5.4932   17.446   7.4972   7.3586   8.0716   44.971   10.366   32.548   11.766 12.42336 15.68112 
1 1 1   -5   10    9 o  191.457   5.2802  295.417   13.781  316.326   29.746  289.702   15.551  195.334   9.2751  187.580   5.0493 7.754303 10.56042 
1 1 1   -5   10   10 o  200.261   4.4166  329.963   14.497  342.487   21.263  319.085   19.817  203.788   6.3549  196.733   6.1351 7.055084 8.833127 
1 1 1   -5   10   11 o  139.652   6.7638  146.191   10.430  186.471   30.503  140.858   11.098  148.630   12.500  130.674   5.1729 17.95609 13.52769 
1 1 1   -5   10   12 o  196.063   3.9041  317.305   12.567  318.693   17.903  315.957   17.643  196.480   5.5498  195.646   5.4925 0.8339386 7.808200 
1 1 1   -5   10   13 o   80.393   6.4135   56.764   7.6138   61.149   9.1951   47.200   13.579   85.921   6.5180   74.866   11.047 11.05527 12.82697 
1 1 1   -5   10   14 o  109.148   4.4084   98.652   7.8983  101.792   11.248   95.598   11.093  110.870   6.1790  107.427   6.2894 3.442970 8.816865 
1 1 1   -5   10   15 o  152.071   6.2897  195.179   15.651  193.434   23.035  196.676   21.330  151.262   9.2750  152.880   8.4978 -1.618011 12.57934 
1 1 1   -5   10   16 o   50.725   6.2744   22.309   4.9870   22.318   6.4237   22.297   7.9119   51.378   7.6150   50.072   9.9742 1.306374 12.54878 
1 1 1   -5   10   17 o  108.965   5.5138   99.990   9.2491   98.743   11.252  102.589   16.240  108.516   6.3155  109.413   9.0401 -0.8963928 11.02769 
1 1 1   -5   10   18 o  111.477   4.6750   96.446   7.6573   87.289   8.8429  123.891   15.309  102.263   5.2667  120.692   7.7254 -18.42910 9.349916 
1 1 1   -5   10   19 o  131.820   6.2414  131.669   7.6367  128.089   7.9586  173.245   27.124  124.326   3.8988  139.315   11.858 -14.98888 12.48278 
1 1 1   -5   10   20 o  122.037   4.3411  121.298   8.1508  138.091   14.673  113.803   9.8023  127.440   7.0127  116.635   5.1187 10.80492 8.682105 
1 1 1   -5   10   21 o   34.249   7.6265   9.4170   4.6444   6.5727   5.6736   15.195   8.0863   28.270   9.9011   40.228   11.603 -11.95834 15.25297 
1 1 1   -5   10   22 o   23.502   6.7321   2.3909   4.2683   5.3810   5.2014  -3.7742   7.4687   26.063   9.4416   20.942   9.5991 5.121267 13.46422 
1 1 1   -5   11    1 o  252.611   6.9431  504.072   17.553  498.023   18.492  559.115   55.780  246.090   4.5767  259.132   13.110 -13.04224 13.88630 
1 1 1   -5   11    2 o  177.467   5.9145  239.293   11.567  232.576   12.320  289.223   33.592  168.176   4.4619  186.757   10.955 -18.58101 11.82894 
1 1 1   -5   11    3 o  217.794   5.2311  389.162   17.308  385.802   20.803  396.719   31.197  216.465   5.8534  219.122   8.6714 -2.656937 10.46210 
1 1 1   -5   11    4 o   49.136   7.6950   24.376   5.4150   28.123   6.1664   11.751   11.319   58.427   6.4281   39.845   13.983 18.58192 15.39007 
1 1 1   -5   11    5 o  407.043   13.573  1267.10   51.431  1239.64   53.649  1578.78  180.748  387.426   8.4340  426.661   25.802 -39.23526 27.14534 
1 1 1   -5   11    6 o  131.917   4.5900  142.726   9.8111  139.077   12.802  147.921   15.273  129.924   6.0011  133.910   6.9468 -3.985687 9.179988 
1 1 1   -5   11    7 o  268.154   4.7906  589.154   20.246  579.137   25.208  607.363   33.986  265.138   5.7907  271.170   7.6333 -6.032623 9.581198 
1 1 1   -5   11    8 f  244.157   5.4014  486.255   21.392  453.372   27.810  533.915   33.480  234.269   7.2302  254.044   8.0267 -19.77505 10.80290 
1 1 1   -5   11    9 f  290.388   6.4819  696.083   30.904   0.0000   0.0000  696.083   30.904  ?   ?   290.388   6.4819      ?      ? 
1 1 1   -5   11   10 o   31.590   7.5090   6.6223   4.3390   4.4799   5.1619   11.781   8.0098   25.689   9.3904   37.492   11.720 -11.80310 15.01791 
1 1 1   -5   11   11 o  103.490   5.5803   87.973   8.6135   86.665   10.199   91.226   16.085  102.402   6.0662  104.578   9.3680 -2.175797 11.16055 
1 1 1   -5   11   12 o   92.712   4.8135   71.257   7.3269   71.869   10.357   70.644   10.367   93.114   6.7743   92.309   6.8402 0.8057022 9.627047 
1 1 1   -5   11   13 o   82.214   6.0451   52.093   6.9531   48.517   7.8566   65.012   14.934   76.528   6.2528   87.900   10.348 -11.37178 12.09020 
1 1 1   -5   11   14 o  104.613   4.4796   90.787   7.6296   88.979   10.110   93.178   11.628  103.489   5.9502  105.736   6.6979 -2.246468 8.959189 
1 1 1   -5   11   15 o  115.343   3.9112  108.665   7.2057  120.437   11.871  101.797   9.0674  120.026   6.0237  110.661   4.9906 9.365242 7.822418 
1 1 1   -5   11   16 o   75.029   7.9534   47.714   8.0255   53.570   16.895   46.008   9.1203   76.232   14.015   73.825   7.5243 2.407745 15.90677 
1 1 1   -5   11   17 o  153.809   4.2600  197.644   10.736  194.878   14.681  200.824   15.741  152.731   5.8543  154.886   6.1899 -2.154419 8.519899 
1 1 1   -5   11   18 o   53.634   7.2462   24.341   6.3810   24.341   6.3810   0.0000   0.0000   53.634   7.2462  ?   ?       ?      ? 
1 1 1   -5   11   19 o   63.033   5.6860   33.792   5.7785   32.206   7.4279   36.224   9.1965   61.413   7.3667   64.654   8.6634 -3.241920 11.37200 
1 1 1   -5   11   20 o   43.023   7.2614   17.234   5.4955   25.244   7.6675   8.7726   7.8805   53.723   8.6927   32.323   11.634 21.39997 14.52288 
1 1 1   -5   11   21 o  122.072   4.1368  125.334   8.2878  129.088   11.929  121.831   11.523  123.829   5.8673  120.315   5.8333 3.513908 8.273602 
1 1 1   -5   12    1 o  173.827   6.8934  221.106   10.612  216.104   11.005  287.398   40.066  162.112   4.1348  185.541   13.152 -23.42970 13.78690 
1 1 1   -5   12    2 o  275.966   7.5536  601.746   20.284  594.603   21.297  671.487   66.546  268.816   4.8254  283.117   14.316 -14.30115 15.10721 
1 1 1   -5   12    3 o  311.964   8.1628  780.748   33.068  762.919   36.663  858.541   76.583  304.009   7.3451  319.918   14.580 -15.90991 16.32552 
1 1 1   -5   12    4 o  106.441   8.6325   93.726   15.086   93.726   15.086   0.0000   0.0000  106.441   8.6325  ?   ?       ?      ? 
1 1 1   -5   12    5 o  170.561   3.9564  233.734   10.813  266.324   17.729  214.427   13.646  179.748   6.0073  161.374   5.1501 18.37411 7.912728 
1 1 1   -5   12    6 o  135.800   4.8429  142.684   7.1435  139.681   7.6014  165.387   20.899  130.343   3.5520  141.256   9.0111 -10.91283 9.685870 
1 1 1   -5   12    7 o   67.087   12.737   32.919   14.383   18.080   17.465   64.194   25.355   49.008   17.353   85.166   18.649 -36.15810 25.47384 
1 1 1   -5   12    8 o  112.926   7.4608   97.638   11.804  124.691   25.409   90.194   13.329  121.573   12.730  104.279   7.7853 17.29385 14.92168 
1 1 1   -5   12    9 o  174.245   4.7930  241.071   12.572  226.820   14.843  277.253   23.651  165.765   5.4537  182.724   7.8833 -16.95953 9.585907 
1 1 1   -5   12   10 o  267.440   4.7031  592.299   20.650  590.933   29.336  593.641   29.074  267.121   6.6889  267.759   6.6133 -0.6378479 9.406258 
1 1 1   -5   12   11 o   97.182   6.0726   73.615   8.5421   68.464   9.8152   89.699   17.343   90.924   6.5748  103.440   10.212 -12.51644 12.14520 
1 1 1   -5   12   12 o  161.910   5.5240  207.583   10.493  203.202   11.334  233.869   27.763  156.983   4.3974  166.836   10.135 -9.853729 11.04807 
1 1 1   -5   12   13 o  152.811   4.1469  193.949   10.404  192.755   14.768  195.125   14.659  152.332   5.9045  153.290   5.8243 -0.9580536 8.293714 
1 1 1   -5   12   14 o  137.941   4.1707  156.732   9.1953  150.058   11.627  167.876   15.024  134.301   5.2730  141.581   6.4633 -7.279404 8.341406 
1 1 1   -5   12   15 o   72.045   5.2300   43.740   6.1199   52.312   8.8372   35.841   8.4834   78.970   6.8158   65.120   7.9345 13.85046 10.46001 
1 1 1   -5   12   16 o   82.160   5.0060   53.370   6.4520   46.054   7.8438   68.678   11.346   74.147   6.4431   90.174   7.6633 -16.02641 10.01191 
1 1 1   -5   12   17 o   45.183   6.7368   18.831   4.7757   21.202   6.0610   14.948   7.7558   49.959   7.3890   40.407   11.267 9.551998 13.47354 
1 1 1   -5   12   18 o   61.428   8.7946   32.704   8.8699   0.0000   0.0000   32.704   8.8699  ?   ?    61.428   8.7946      ?      ? 
1 1 1   -5   12   19 o   41.673   11.659   16.324   8.2907   0.0000   0.0000   16.324   8.2907  ?   ?    41.673   11.659      ?      ? 
1 1 1   -5   12   20 o   54.705   6.7643   27.967   5.7280   34.153   7.7494   20.517   8.5044   62.886   7.5054   46.523   11.256 16.36269 13.52860 
1 1 1   -5   13    1 o   94.900   6.4703   76.664   9.0964   79.554   10.870   69.914   16.615   98.177   6.7436   91.624   11.044 6.552742 12.94051 
1 1 1   -5   13    2 o  105.597   6.1527   93.750   9.9413   96.396   12.141   88.367   17.317  108.068   6.8428  103.126   10.227 4.942253 12.30532 
1 1 1   -5   13    3 o   70.172   13.606   42.590   15.110   42.590   15.110   0.0000   0.0000   70.172   13.606  ?   ?       ?      ? 
1 1 1   -5   13    4 o  180.099   5.3333  263.299   14.023  257.865   16.351  278.407   27.266  176.909   5.6294  183.290   9.0602 -6.381073 10.66664 
1 1 1   -5   13    5 o  155.837   4.8124  199.540   12.248  211.838   18.488  189.921   16.351  160.054   7.0354  151.619   6.5681 8.434875 9.624791 
1 1 1   -5   13    6 o   31.937   13.112   3.2122   11.016   0.0000   0.0000   3.2122   11.016  ?   ?    31.937   13.112      ?      ? 
1 1 1   -5   13    7 o  168.194   5.6024  227.215   11.341  223.675   12.334  246.574   28.843  164.746   4.5600  171.642   10.235 -6.895767 11.20482 
1 1 1   -5   13    8 o  241.641   4.5579  479.554   17.309  471.245   21.473  494.966   29.245  238.930   5.4738  244.351   7.2895 -5.420639 9.115875 
1 1 1   -5   13    9 o  130.289   7.4130  151.040   12.928  158.008   14.761  128.092   26.790  138.080   6.5110  122.499   13.320 15.58062 14.82593 
1 1 1   -5   13   10 o  153.641   4.5717  189.625   10.438  181.952   12.256  209.886   19.915  148.445   5.0285  158.836   7.6365 -10.39064 9.143432 
1 1 1   -5   13   11 o  203.214   6.5188  345.480   21.673  341.534   29.368  350.199   32.117  202.098   8.8505  204.329   9.5734 -2.230835 13.03768 
1 1 1   -5   13   12 o   52.947   5.7801   20.943   4.5919   17.620   5.3398   30.377   8.9965   45.929   7.0810   59.965   9.1376 -14.03596 11.56015 
1 1 1   -5   13   13 o   39.296   8.3996   13.595   5.2550   13.595   5.2550   0.0000   0.0000   39.296   8.3996  ?   ?       ?      ? 
1 1 1   -5   13   14 o   90.451   4.8146   68.636   7.1499   68.420   10.069   68.856   10.155   90.312   6.7905   90.589   6.8273 -0.2771225 9.629252 
1 1 1   -5   13   15 o   28.096   6.5829   6.7990   3.6686   8.8874   4.2608   0.8132   7.2135   31.792   8.1305   24.401   10.355 7.391525 13.16571 
1 1 1   -5   13   16 o   42.137   7.8620   15.594   5.2391   15.594   5.2391   0.0000   0.0000   42.137   7.8620  ?   ?       ?      ? 
1 1 1   -5   13   17 o   53.463   8.3193   14.984   4.8188   11.678   5.0549   47.921   15.956   36.127   8.6387   70.800   14.220 -34.67274 16.63867 
1 1 1   -5   13   18 o   35.121   7.1660   11.365   4.2015   12.088   5.0105   9.6542   7.7113   36.730   8.4801   33.512   11.554 3.217598 14.33203 
1 1 1   -5   13   19 o   38.749   7.5137   14.491   5.0019   17.024   6.2818   10.102   8.2680   43.386   9.1086   34.113   11.952 9.273476 15.02732 
1 1 1   -5   13   20 o   54.700   7.9624   26.035   7.1510   26.035   7.1510   0.0000   0.0000   54.700   7.9624  ?   ?       ?      ? 
1 1 1   -5   14    1 o   68.277   8.3695   44.686   7.1337   48.072   8.0532   32.346   15.373   76.231   6.4342   60.322   15.453 15.90918 16.73897 
1 1 1   -5   14    2 o   62.073   7.1585   31.936   7.2956   31.936   7.2956   0.0000   0.0000   62.073   7.1585  ?   ?       ?      ? 
1 1 1   -5   14    3 o  152.104   6.9129  182.290   15.068  171.581   17.259  216.620   30.902  143.845   7.3079  160.363   11.736 -16.51781 13.82572 
1 1 1   -5   14    4 o  142.863   4.8371  170.393   11.181  178.367   14.825  159.872   17.029  146.889   6.1470  138.836   7.4703 8.053391 9.674238 
1 1 1   -5   14    5 o   70.437   9.2740   41.195   10.335   28.924   13.447   58.909   16.156   57.208   14.343   83.665   11.761 -26.45694 18.54809 
1 1 1   -5   14    6 f  141.289   5.3983  164.554   11.285  162.984   13.307  168.575   21.295  140.441   5.7709  142.136   9.1250 -1.694443 10.79669 
1 1 1   -5   14    7 o   24.134   6.9964   2.4309   2.3167   2.4329   2.3810   2.3965   10.034   18.258   6.4130   30.009   12.437 -11.75134 13.99284 
1 1 1   -5   14    8 o  113.220   4.6435  108.953   7.8162  113.022   9.3612   99.589   14.203  117.035   4.8717  109.406   7.9067 7.629608 9.287025 
1 1 1   -5   14    9 o  124.530   4.0913  130.447   7.2631  132.749   8.4403  123.879   14.258  126.924   4.0502  122.135   7.1100 4.789108 8.182678 
1 1 1   -5   14   10 o  157.559   6.1819  209.573   13.471  210.348   15.396  207.043   27.829  159.199   5.8900  155.918   10.871 3.281143 12.36385 
1 1 1   -5   14   11 o  179.588   4.4447  265.757   12.782  280.863   20.724  256.482   16.238  183.415   6.8817  175.761   5.6269 7.654358 8.889319 
1 1 1   -5   14   12 o   71.455   5.4294   43.252   6.1984   43.582   7.9291   42.733   9.9393   72.052   6.7026   70.859   8.5433 1.193291 10.85876 
1 1 1   -5   14   13 o  126.095   4.6920  123.098   8.6273  156.720   17.442  112.208   9.9267  136.076   7.8068  116.114   5.2069 19.96149 9.383962 
1 1 1   -5   14   14 o   96.692   4.6671   75.719   7.2484   91.668   11.852   66.190   9.1612  104.450   6.9113   88.935   6.2739 15.51412 9.334249 
1 1 1   -5   14   15 o  101.163   4.6838   86.104   7.7509   83.069   10.450   89.816   11.556   99.277   6.4113  103.050   6.8298 -3.773071 9.367559 
1 1 1   -5   14   16 o   28.453   8.1423   2.4568   3.2079   1.8306   3.3173   11.485   12.596   18.722   7.3632   38.183   14.525 -19.46172 16.28459 
1 1 1   -5   14   18 o   43.068   7.2521   17.716   5.1506   20.913   6.5175   12.398   8.4058   49.237   8.0622   36.899   12.057 12.33733 14.50415 
1 1 1   -5   14   19 o   27.345   7.1800   5.2793   3.7169   5.0766   4.1832   6.0391   8.1009   24.915   8.5129   29.775   11.565 -4.859842 14.35994 
1 1 1   -5   15    1 o  188.152   6.6324  271.173   12.635  264.803   13.303  329.789   40.357  179.200   4.5215  197.105   12.470 -17.90506 13.26479 
1 1 1   -5   15    2 o   98.314   6.7954   68.621   7.5077   64.592   7.9833   99.446   22.083   88.406   5.5000  108.223   12.428 -19.81641 13.59079 
1 1 1   -5   15    3 o  189.401   7.5577  265.018   14.734  255.422   15.513  353.409   47.084  175.821   5.3739  202.982   14.128 -27.16107 15.11535 
1 1 1   -5   15    4 o   60.473   7.9554   29.406   6.2111   28.114   6.8998   34.924   14.262   58.201   7.2206   62.745   14.178 -4.544167 15.91081 
1 1 1   -5   15    5 o   68.695   12.746   41.207   13.846   0.0000   0.0000   41.207   13.846  ?   ?    68.695   12.746      ?      ? 
1 1 1   -5   15    6 o   86.195   5.7402   64.537   7.3482   68.627   8.8677   55.576   13.127   91.047   5.9321   81.342   9.8289 9.705475 11.48031 
1 1 1   -5   15    7 o  132.574   5.0073  147.203   10.045  149.283   12.110  142.615   17.984  134.388   5.4882  130.760   8.3768 3.628616 10.01456 
1 1 1   -5   15    8 o   69.911   6.6536   37.883   6.8524   34.111   7.9212   49.101   13.660   63.894   7.5508   75.927   10.957 -12.03346 13.30712 
1 1 1   -5   15    9 o   30.570   9.2528  -8.2806   7.8888   12.670   15.373 -15.7698   9.1913   42.222   16.050   18.917   9.2116 23.30473 18.50559 
1 1 1   -5   15   10 o   31.185   7.1058   8.4016   3.3976   9.0243   3.6287   3.9749   9.6749   32.166   7.0641   30.204   12.332 1.961943 14.21156 
1 1 1   -5   15   11 o   96.553   5.0006   78.594   7.7980   81.066   10.251   75.199   12.014   98.559   6.3347   94.547   7.7391 4.012138 10.00112 
1 1 1   -5   15   12 o   39.377   7.6077   13.534   4.7406   13.534   4.7406   0.0000   0.0000   39.377   7.6077  ?   ?       ?      ? 
1 1 1   -5   15   13 o  150.558   3.4730  188.030   8.3392  186.543   10.586  190.462   13.538  150.001   4.2984  151.115   5.4563 -1.114609 6.946065 
1 1 1   -5   15   14 o  107.206   6.8308  100.827   10.603   97.429   20.232  102.114   12.450  104.503   11.791  109.909   6.8994 -5.406166 13.66155 
1 1 1   -5   15   15 o   98.631   4.6737   81.975   7.5512   90.001   11.031   74.895   10.359  103.201   6.5099   94.060   6.7078 9.140793 9.347383 
1 1 1   -5   15   16 o   53.210   7.1061   24.101   6.2081   24.101   6.2081   0.0000   0.0000   53.210   7.1061  ?   ?       ?      ? 
1 1 1   -5   15   17 o   88.454   5.0086   66.416   7.1515   64.954   9.2629   68.574   11.252   87.542   6.4446   89.366   7.6690 -1.823883 10.01725 
1 1 1   -5   15   18 o   33.362   6.4995   10.395   4.7668   17.751   5.7996  -4.9231   8.3687   44.783   8.1893   21.940   10.095 22.84320 12.99909 
1 1 1   -5   16    1 o  163.066   4.1388  216.243   9.9452  228.628   19.045  211.599   11.662  165.948   6.9898  160.184   4.4340 5.764572 8.277581 
1 1 1   -5   16    2 o  113.090   5.2297  108.110   9.5407  123.740   13.047   90.148   13.987  122.183   6.5039  103.996   8.1914 18.18671 10.45948 
1 1 1   -5   16    3 o  128.196   5.6555  136.905   11.065  136.926   13.387  136.859   19.657  128.556   6.3423  127.836   9.3655 0.7200470 11.31095 
1 1 1   -5   16    4 o   76.604   11.390   49.743   14.326   0.0000   0.0000   49.743   14.326  ?   ?    76.604   11.390      ?      ? 
1 1 1   -5   16    5 o   40.970   7.6145   16.495   4.8941   18.815   5.4393   6.6313   11.215   47.513   6.9725   34.426   13.539 13.08672 15.22908 
1 1 1   -5   16    6 o  139.874   6.1513  150.031   9.2292  145.584   9.7908  185.494   27.649  132.709   4.4934  147.039   11.453 -14.32947 12.30256 
1 1 1   -5   16    7 o   94.871   5.1266   77.681   6.8152   80.097   7.8899   70.580   13.526   98.353   4.8860   91.389   9.0143 6.963127 10.25326 
1 1 1   -5   16    8 o  174.571   6.5982  261.374   18.898  256.313   27.059  266.192   26.406  172.753   9.5399  176.389   9.1177 -3.635086 13.19633 
1 1 1   -5   16    9 o   44.796   10.978   15.874   9.0134   21.193   17.322   13.899   10.555   49.242   17.297   40.349   13.523 8.893410 21.95644 
1 1 1   -5   16   10 o   71.758   9.6987   47.693   10.574   45.075   17.966   49.081   13.079   68.373   16.244   75.143   10.601 -6.770370 19.39746 
1 1 1   -5   16   11 o   96.198   9.4986   79.357   15.002   0.0000   0.0000   79.357   15.002  ?   ?    96.198   9.4986      ?      ? 
1 1 1   -5   16   12 o  170.355   6.7996  246.346   18.130  233.787   22.263  271.071   31.236  165.321   8.2021  175.390   10.847 -10.06888 13.59912 
1 1 1   -5   16   13 o   81.052   8.8941   54.985   9.9766   69.206   20.680   50.672   11.390   85.343   15.322   76.761   9.0371 8.581146 17.78829 
1 1 1   -5   16   14 o   91.611   4.7745   71.359   6.9962   71.936   8.9697   70.462   11.180   92.432   5.9104   90.790   7.5000 1.641960 9.548963 
1 1 1   -5   16   15 o   73.679   16.656   55.243   19.676   55.243   19.676   0.0000   0.0000   73.679   16.656  ?   ?       ?      ? 
1 1 1   -5   16   16 o   37.236   15.135   9.3306   14.492   0.0000   0.0000   9.3306   14.492  ?   ?    37.236   15.135      ?      ? 
1 1 1   -5   16   17 o   29.844   6.8156   8.5318   4.0039   11.003   4.3601  -4.7655   10.114   35.184   7.7565   24.504   11.209 10.68003 13.63129 
1 1 1   -5   17    1 o  172.050   4.4525  232.415   10.944  219.126   12.517  275.552   22.551  162.740   4.6844  181.360   7.5734 -18.61934 8.905053 
1 1 1   -5   17    2 o   82.764   10.197   58.425   13.132   37.941   16.907   89.579   20.851   63.882   16.120  101.645   12.494 -37.76248 20.39463 
1 1 1   -5   17    3 o  156.776   5.2097  198.011   12.394  226.601   22.935  186.218   14.730  163.940   8.5208  149.613   5.9966 14.32735 10.41938 
1 1 1   -5   17    4 o   93.139   6.3172   70.017   8.1795   66.995   9.2697   80.646   17.384   89.588   6.3020   96.691   10.950 -7.103912 12.63441 
1 1 1   -5   17    5 o  139.807   6.2554  159.304   11.747  153.750   13.159  181.105   26.071  135.614   5.9098  144.000   11.027 -8.386032 12.51089 
1 1 1   -5   17    6 o   53.808   7.6355   25.752   5.4435   26.015   6.1254   24.762   11.872   55.747   6.6923   51.869   13.727 3.877838 15.27103 
1 1 1   -5   17    7 o  122.512   5.1575  123.531   7.9196  122.098   8.7166  130.308   18.958  121.435   4.3718  123.590   9.3427 -2.154739 10.31500 
1 1 1   -5   17    8 o   84.010   15.631   66.856   20.767   66.856   20.767   0.0000   0.0000   84.010   15.631  ?   ?       ?      ? 
1 1 1   -5   17    9 o  124.229   7.4421  133.143   15.132  119.380   20.788  148.654   22.068  117.256   10.798  131.203   10.244 -13.94688 14.88429 
1 1 1   -5   17   10 o   79.033   10.565   54.690   13.709   0.0000   0.0000   54.690   13.709  ?   ?    79.033   10.565      ?      ? 
1 1 1   -5   17   11 o  125.498   7.4969  136.527   15.352  122.098   20.412  155.322   23.296  118.007   10.535  132.989   10.669 -14.98217 14.99378 
1 1 1   -5   17   12 o  115.785   7.6053  119.148   14.187  113.239   21.894  123.425   18.627  112.416   11.862  119.154   9.5212 -6.737495 15.21054 
1 1 1   -5   17   13 o  108.174   8.4531  101.626   14.694   81.016   18.761  134.336   23.635   94.450   12.098  121.899   11.809 -27.44871 16.90622 
1 1 1   -5   17   14 o   30.079   14.169 -11.8427   18.090 -11.8427   18.090   0.0000   0.0000   30.079   14.169  ?   ?       ?      ? 
1 1 1   -5   17   15 o   57.556   7.0596   32.219   5.9578   37.326   7.4496   23.157   9.9242   66.072   6.8671   49.040   12.337 17.03200 14.11913 
1 1 1   -5   17   16 o   32.566   7.0862   4.8374   2.6470   3.6189   2.7604   18.766   9.3327   20.940   6.9126   44.191   12.372 -23.25143 14.17243 
1 1 1   -5   18    1 o   70.696   4.8354   41.298   5.5427   45.601   8.6938   38.351   7.1945   73.679   7.1867   67.714   6.4712 5.965042 9.670822 
1 1 1   -5   18    2 o  131.967   4.8591  139.321   8.1443  157.167   19.494  135.547   8.9642  135.979   8.7314  127.956   4.2669 8.022018 9.718194 
1 1 1   -5   18    3 o  121.388   5.4753  125.593   10.728  131.095   14.144  118.140   16.461  124.906   6.8968  117.870   8.5058 7.036705 10.95056 
1 1 1   -5   18    4 o  115.797   9.4894  115.312   18.042   0.0000   0.0000  115.312   18.042  ?   ?   115.797   9.4894      ?      ? 
1 1 1   -5   18    5 o   24.749   6.1025   4.2580   3.8795   8.5145   4.0755 -36.8269   12.662   31.097   7.9512   18.402   9.2597 12.69427 12.20506 
1 1 1   -5   18    6 o  159.289   7.2094  197.811   13.533  189.033   14.584  252.236   36.315  150.436   5.9045  168.142   13.154 -17.70642 14.41884 
1 1 1   -5   18    7 o   62.467   18.648   39.205   20.585   39.205   20.585   0.0000   0.0000   62.467   18.648  ?   ?       ?      ? 
1 1 1   -5   18    8 o   37.574   10.505   10.113   9.0273   2.7716   18.652   12.358   10.316   37.218   16.227   37.929   13.347 -0.7112007 21.01098 
1 1 1   -5   18    9 o   60.466   10.053   37.448   12.320   1.4308   19.348   62.008   15.977   37.329   16.395   83.602   11.640 -46.27285 20.10627 
1 1 1   -5   18   10 f  134.305   7.2939  156.719   15.155  162.231   26.323  153.986   18.535  134.641   11.908  133.968   8.4268 0.6728210 14.58777 
1 1 1   -5   18   11 o   39.255   10.937   10.281   8.9048   17.665   18.988   8.1986   10.082   44.982   17.640   33.527   12.935 11.45484 21.87432 
1 1 1   -5   18   12 o   43.441   10.686   18.388   9.9639   2.5153   19.481   24.012   11.595   37.117   16.370   49.765   13.740 -12.64788 21.37225 
1 1 1   -5   18   13 o   58.776   19.108   38.186   21.122   38.186   21.122   0.0000   0.0000   58.776   19.108  ?   ?       ?      ? 
1 1 1   -5   18   14 o   47.329   10.655   24.086   10.742   1.5791   20.376   32.749   12.641   36.792   16.453   57.866   13.545 -21.07428 21.31085 
1 1 1   -5   18   15 o   53.500   12.152   29.674   10.838   36.008   23.045   27.876   12.280   54.630   19.861   52.370   14.008 2.259827 24.30399 
1 1 1   -5   19    1 o   51.042   8.9543   21.083   6.0834   19.338   6.6938   29.365   14.581   46.788   9.0408   55.296   15.459 -8.508064 17.90866 
1 1 1   -5   19    2 o   73.253   6.7356   45.178   8.1010   45.178   8.1010   0.0000   0.0000   73.253   6.7356  ?   ?       ?      ? 
1 1 1   -5   19    3 o   77.446   7.0559   48.946   7.7629   45.924   8.8629   58.905   16.088   73.626   7.3317   81.266   12.058 -7.639961 14.11174 
1 1 1   -5   19    4 o   72.158   10.292   48.945   11.489   49.723   19.257   48.514   14.316   70.626   16.843   73.691   11.833 -3.065292 20.58416 
1 1 1   -5   19    5 o   46.946   7.7928   23.239   5.9521   28.449   7.0126   9.8120   11.257   57.851   7.3829   36.040   13.726 21.81108 15.58566 
1 1 1   -5   19    6 o   62.794   13.858   37.134   13.904   37.134   13.904   0.0000   0.0000   62.794   13.858  ?   ?       ?      ? 
1 1 1   -5   19    7 o   56.654   12.020   24.735   10.243   49.136   23.052   18.732   11.433   68.469   19.542   44.839   14.000 23.63037 24.03928 
1 1 1   -5   19    8 o   35.321   9.9275   7.4882   9.4479 -22.6542   21.205   14.954   10.553   30.220   14.538   40.422   13.523 -10.20238 19.85493 
1 1 1   -5   19    9 o   45.433   9.3165   18.219   11.202 -39.7408   22.127   38.193   12.990   27.242   13.468   63.625   12.877 -36.38260 18.63290 
1 1 1   -5   19   10 o   31.368   9.6002   2.0647   9.0077 -21.9075   20.459   7.8291   10.032   29.595   14.248   33.141   12.870 -3.545942 19.20048 
1 1 1   -5   19   11 o  112.641   8.3514  117.466   14.714  112.371   24.330  120.405   18.476  108.712   13.631  116.570   9.6533 -7.857521 16.70281 
1 1 1   -5   19   12 o   61.807   12.028   22.095   10.548   86.499   27.560   11.042   11.417   87.344   19.689   36.270   13.821 51.07418 24.05577 
1 1 1   -5   19   13 o   52.360   11.408   30.384   11.236   14.785   22.506   35.563   12.968   44.092   18.478   60.629   13.385 -16.53745 22.81636 
1 1 1   -5   20    2 o   96.146   5.3920   77.300   8.5117   0.0000   0.0000   77.300   8.5117  ?   ?    96.146   5.3920      ?      ? 
1 1 1   -5   20    3 o  132.468   5.9661  143.566   10.137  139.221   11.197  163.317   23.872  129.020   5.2857  135.915   10.698 -6.895050 11.93222 
1 1 1   -5   20    4 o   27.263   9.1522  -9.9796   9.2132 -10.8177   19.004  -9.7220   10.534   31.703   14.801   22.823   10.769 8.880272 18.30449 
1 1 1   -5   20    5 o   95.944   6.8540   78.207   10.797   78.207   10.797   0.0000   0.0000   95.944   6.8540  ?   ?       ?      ? 
1 1 1   -5   20    6 o   78.302   6.5470   55.651   7.8826   61.601   9.9587   45.669   12.899   85.074   7.1296   71.530   10.983 13.54367 13.09405 
1 1 1   -5   20    7 o   42.883   11.964   8.4595   9.7259   33.072   24.064   3.6540   10.633   55.390   20.271   30.375   12.713 25.01549 23.92745 
1 1 1   -5   20    8 o   25.747   11.443  -1.3182   9.6974   0.0000   0.0000  -1.3182   9.6974  ?   ?    25.747   11.443      ?      ? 
1 1 1   -5   20    9 o   52.213   11.501   29.945   11.313   13.849   23.245   34.940   12.950   44.216   18.667   60.211   13.440 -15.99486 23.00187 
1 1 1   -5   20   10 o   28.473   9.5056  -4.8908   8.6697 -11.9953   22.074  -3.5950   9.4273   32.978   15.570   23.968   10.909 9.009773 19.01129 
1 1 1   -5   20   11 o   52.398   11.908   29.370   11.400   19.892   23.726   32.216   12.999   47.355   19.320   57.441   13.928 -10.08609 23.81674 
1 1 1   -5   21    1 o   40.069   6.2080   11.001   3.5326   23.338   7.6072   7.6087   3.9888   50.904   9.4499   29.235   8.0532 21.66910 12.41593 
1 1 1   -5   21    2 o   27.442   6.2550   5.5635   2.9066   9.1414   5.7337   4.3260   3.3720   31.974   9.9031   22.909   7.6439 9.064661 12.50997 
1 1 1   -5   21    3 o   51.628   9.0844   19.708   6.1428   16.157   6.7098   38.097   15.269   41.909   9.9075   61.346   15.230 -19.43689 18.16875 
1 1 1   -5   21    5 o   23.387   7.1794   0.2399   5.0420   3.8637   5.5598 -16.5402   11.964   24.703   9.5845   22.071   10.692 2.631544 14.35885 
1 1 1   -5   21    6 o  120.644   6.2036  119.832   9.8020  115.305   10.887  139.201   22.521  117.013   5.6669  124.273   11.037 -7.259972 12.40718 
1 1 1   -5   21    7 o   62.692   13.769   38.876   13.785   0.0000   0.0000   38.876   13.785  ?   ?    62.692   13.769      ?      ? 
1 1 1   -5   21    8 f   54.927   13.213   21.593   11.171   56.018   28.329   15.254   12.156   68.884   22.104   40.970   14.481 27.91305 26.42510 
1 1 1   -5   21    9 o   43.193   11.717   18.401   11.294   4.0825   26.177   21.676   12.519   40.248   18.264   46.138   14.682 -5.890186 23.43403 
1 1 1   -5   22    1 o   27.823   6.3865   7.0063   3.5672   0.3437   6.9984   9.3449   4.1463   23.310   10.052   32.337   7.8813 -9.027037 12.77305 
1 1 1   -5   22    2 o   87.141   7.4263   70.835   9.9729   82.376   12.923   53.843   15.681   97.759   8.0515   76.522   12.481 21.23717 14.85257 
1 1 1   -5   22    3 o   22.868   11.626 -78.7039   23.404 -78.7039   23.404   0.0000   0.0000   22.868   11.626  ?   ?       ?      ? 
1 1 1   -5   22    4 o   41.771   11.379   12.734   12.965 -18.7881   24.128   25.532   15.374   33.297   15.881   50.244   16.300 -16.94629 22.75712 
1 1 1   -5   22    5 o   28.460   8.3532   3.5153   6.6138   7.6379   7.7204  -7.8534   12.821   30.846   11.448   26.073   12.167 4.772936 16.70638 
1 1 1   -4    0    1 f  150.260   3.6100  186.130   12.562  186.130   12.562  186.130   12.562  150.260   5.1053  150.260   5.1053 0.000000 0.000000 
1 1 1   -4    0    2 o   28.505   7.3568   8.9038   4.4868   8.9038   4.4868   8.9038   4.4868   28.505   10.404   28.505   10.404 -0.000000 0.000000 
1 1 1   -4    0    3 o  120.414   3.7881  119.858   10.544  119.858   10.544  119.858   10.544  120.414   5.3571  120.414   5.3571 -0.000000 0.000000 
1 1 1   -4    0    4 o  216.019   3.8894  384.387   19.480  384.387   19.480  384.387   19.480  216.019   5.5005  216.019   5.5005 -0.000000 0.000000 
1 1 1   -4    0    5 o   47.039   4.8700   19.337   4.9855   19.337   4.9855   19.337   4.9855   47.039   6.8873   47.039   6.8873 -0.000000 0.000000 
1 1 1   -4    0    6 o  431.573   6.8724  1542.08   68.789  1542.08   68.789  1542.08   68.789  431.573   9.7190  431.573   9.7190 0.000000 0.000000 
1 1 1   -4    0    7 o  130.697   3.5468  141.154   10.727  141.154   10.727  141.154   10.727  130.697   5.0159  130.697   5.0159 0.000000 0.000000 
1 1 1   -4    0    8 o  148.499   5.3904  183.526   18.475  183.526   18.475  183.526   18.475  148.499   7.6232  148.499   7.6232 -0.000000 0.000000 
1 1 1   -4    0    9 o  432.991   6.6622  1549.56   66.909  1549.56   66.909  1549.56   66.909  432.991   9.4218  432.991   9.4218 -0.000000 0.000000 
1 1 1   -4    0   11 o  178.453   5.4308  263.412   22.408  263.412   22.408  263.412   22.408  178.453   7.6803  178.453   7.6803 0.000000 0.000000 
1 1 1   -4    0   12 o   83.000   6.1027   58.508   11.470   58.508   11.470   58.508   11.470   83.000   8.6305   83.000   8.6305 0.000000 0.000000 
1 1 1   -4    0   13 o  234.982   3.9765  454.642   21.668  454.642   21.668  454.642   21.668  234.982   5.6236  234.982   5.6236 -0.000000 0.000000 
1 1 1   -4    0   14 o  441.526   6.7872  1609.04   69.508  1609.04   69.508  1609.04   69.508  441.526   9.5985  441.526   9.5985 -0.000000 0.000000 
1 1 1   -4    0   15 o   99.141   6.7205   83.312   15.144   83.312   15.144   83.312   15.144   99.141   9.5042   99.141   9.5042 -0.000000 0.000000 
1 1 1   -4    0   16 o  175.413   3.3925  253.655   13.794  253.655   13.794  253.655   13.794  175.413   4.7977  175.413   4.7977 0.000000 0.000000 
1 1 1   -4    0   17 o   30.411   9.8050   11.197   7.5196   11.197   7.5196   11.197   7.5196   30.411   13.866   30.411   13.866 -0.000000 0.000000 
1 1 1   -4    0   19 o  152.145   3.7179  191.615   13.099  191.615   13.099  191.615   13.099  152.145   5.2578  152.145   5.2578 -0.000000 0.000000 
1 1 1   -4    0   20 o  331.550   7.3867  925.815   56.739  925.815   56.739  925.815   56.739  331.550   10.446  331.550   10.446 -0.000000 0.000000 
1 1 1   -4    0   21 o   11.517   5.5297  -2.3102   4.4585  -2.3102   4.4585  -2.3102   4.4585   11.517   7.8202   11.517   7.8202 -0.000000 0.000000 
1 1 1   -4    0   22 o   15.795   7.1126   0.7663   5.7435   0.7663   5.7435   0.7663   5.7435   15.795   10.059   15.795   10.059 0.000000 0.000000 
1 1 1   -4    0   23 o   93.476   4.6296   73.865   9.9351   73.865   9.9351   73.865   9.9351   93.476   6.5472   93.476   6.5472 0.000000 0.000000 
1 1 1   -4    0   24 o   42.471   8.0133   18.228   6.8283   18.228   6.8283   18.228   6.8283   42.471   11.332   42.471   11.332 0.000000 0.000000 
1 1 1   -4    1    1 o  225.163   3.9946  416.877   14.760  414.922   20.515  418.974   21.251  224.622   5.5627  225.704   5.7345 -1.081924 7.989263 
1 1 1   -4    1    2 o  190.427   4.7053  295.769   13.178  292.458   15.465  304.542   25.176  188.608   4.9941  192.246   7.9761 -3.638412 9.410610 
1 1 1   -4    1    3 o  270.757   4.5869  602.178   20.129  593.509   26.344  614.338   31.200  268.492   5.9761  273.022   6.9602 -4.530121 9.173815 
1 1 1   -4    1    4 o  143.761   3.6631  169.620   8.5665  166.755   11.325  173.452   13.097  142.368   4.8449  145.154   5.4955 -2.785629 7.326227 
1 1 1   -4    1    5 o  203.663   3.8759  339.552   12.460  349.237   20.835  334.160   15.546  205.820   6.1654  201.506   4.6988 4.313354 7.751866 
1 1 1   -4    1    6 o   56.450   5.3067   26.756   4.6360   25.148   7.8950   27.602   5.7274   55.060   8.7333   57.840   6.0311 -2.780495 10.61341 
1 1 1   -4    1    7 o  188.655   3.6286  293.541   11.239  293.345   15.836  293.741   15.954  188.594   5.1143  188.715   5.1490 -0.1212311 7.257275 
1 1 1   -4    1    8 o   50.124   4.4285   20.805   3.6412   19.719   5.1352   21.903   5.1638   48.799   6.4093   51.450   6.1129 -2.650867 8.857051 
1 1 1   -4    1    9 o  105.094   4.9799   88.058   7.4123   97.607   15.266   85.112   8.4788  108.533   8.5669  101.655   5.0801 6.878471 9.959838 
1 1 1   -4    1   10 o  318.519   9.8085  839.548   51.295  839.548   51.295   0.0000   0.0000  318.519   9.8085  ?   ?       ?      ? 
1 1 1   -4    1   11 o  143.424   3.6334  168.866   8.5094  166.365   11.413  171.996   12.769  142.243   4.8868  144.606   5.3783 -2.362595 7.266866 
1 1 1   -4    1   12 o  469.182   7.4191  1820.15   57.038  1833.43   83.473  1808.52   78.120  470.680   10.801  467.684   10.173 2.996155 14.83812 
1 1 1   -4    1   13 f  111.465   4.0488  100.606   7.2351   95.048   9.1734  109.753   11.769  107.484   5.1981  115.447   6.2088 -7.962570 8.097511 
1 1 1   -4    1   14 o  144.872   5.6805  168.727   12.553  185.556   22.849  161.451   15.023  149.771   9.2918  139.973   6.5371 9.797897 11.36093 
1 1 1   -4    1   16 o   50.283   6.9283   22.203   5.5038   17.121   8.2739   26.237   7.3713   44.341   11.325   56.224   7.9851 -11.88285 13.85669 
1 1 1   -4    1   17 o  187.801   3.9196  288.189   11.758  304.385   19.198  278.465   14.875  191.862   6.0942  183.740   4.9308 8.122345 7.839142 
1 1 1   -4    1   18 o   91.259   4.3256   68.977   6.4804   68.476   9.0763   69.497   9.2557   90.927   6.0796   91.592   6.1548 -0.6652985 8.651215 
1 1 1   -4    1   19 o   69.979   4.6791   40.678   5.3663   38.550   7.3240   43.144   7.8853   68.019   6.5581   71.939   6.6760 -3.919533 9.358295 
1 1 1   -4    1   20 o  158.173   4.1294  202.072   9.6156  194.611   11.233  222.532   18.601  153.333   4.4618  163.012   6.9499 -9.678268 8.258901 
1 1 1   -4    1   21 o  101.905   5.7035   85.492   8.3120   93.158   16.739   82.983   9.5761  104.104   9.7930   99.707   5.8496 4.397079 11.40703 
1 1 1   -4    1   22 o   33.662   6.8648   9.9841   4.0735   12.479   5.8033   7.5611   5.7192   37.326   9.4579   29.997   9.9523 7.328871 13.72951 
1 1 1   -4    1   23 o   79.917   4.6769   54.081   6.1365   54.494   8.7245   53.677   8.6330   80.215   6.6244   79.619   6.6040 0.5963211 9.353847 
1 1 1   -4    1   24 o   77.270   5.5103   40.330   6.1531   28.397   6.9825   81.797   13.016   57.473   7.3996   97.067   8.1671 -39.59376 11.02069 
1 1 1   -4    2    1 o  141.630   4.4949  165.624   10.389  170.344   14.059  159.947   15.419  143.882   5.9513  139.377   6.7379 4.505051 8.989837 
1 1 1   -4    2    2 o  161.789   4.9879  212.511   11.450  209.429   13.163  222.090   23.207  159.567   5.0243  164.010   8.6182 -4.443680 9.975860 
1 1 1   -4    2    3 o  121.525   4.8055  120.097   8.5823  118.061   10.055  125.562   16.472  119.771   5.1132  123.279   8.1379 -3.508118 9.610926 
1 1 1   -4    2    4 o   66.979   5.1788   34.436   5.0971   31.592   5.8941   42.872   10.150   61.938   5.7959   72.020   8.5840 -10.08236 10.35754 
1 1 1   -4    2    5 o  131.137   3.6945  136.479   7.0915  153.781   13.933  130.430   8.2384  136.402   6.2214  125.871   3.9864 10.53061 7.388961 
1 1 1   -4    2    6 o  195.125   3.9264  310.619   12.019  303.287   14.855  324.517   20.450  191.933   4.7139  198.317   6.2806 -6.383911 7.852833 
1 1 1   -4    2    7 o   52.920   5.4800   22.567   4.3579   21.639   5.1571   24.884   8.1499   51.174   6.1378   54.666   9.0802 -3.492184 10.96006 
1 1 1   -4    2    8 o   48.778   5.5513   20.858   4.1146   23.218   5.2681   17.165   6.5889   52.997   6.0543   44.559   9.3065 8.438427 11.10253 
1 1 1   -4    2    9 o  277.684   4.7764  632.724   21.249  655.742   34.275  618.354   27.081  281.585   7.4136  273.782   6.0246 7.803345 9.552866 
1 1 1   -4    2   10 o  226.896   4.6550  425.080   16.910  420.775   27.029  427.849   21.676  225.849   7.2892  227.943   5.7918 -2.093842 9.310098 
1 1 1   -4    2   11 o  316.012   4.8621  822.242   25.226  821.420   35.521  823.078   35.832  315.856   6.8495  316.168   6.9026 -0.3114014 9.724261 
1 1 1   -4    2   12 o  154.879   4.3786  197.182   11.134  197.182   11.134   0.0000   0.0000  154.879   4.3786  ?   ?       ?      ? 
1 1 1   -4    2   13 o  260.742   4.2277  559.695   18.095  556.953   25.284  562.575   25.906  260.094   5.9208  261.389   6.0364 -1.294525 8.455405 
1 1 1   -4    2   14 o   57.707   7.4746   27.485   7.0820   27.485   7.0820   0.0000   0.0000   57.707   7.4746  ?   ?       ?      ? 
1 1 1   -4    2   15 o   83.521   6.6630   57.572   9.1371   0.0000   0.0000   57.572   9.1371  ?   ?    83.521   6.6630      ?      ? 
1 1 1   -4    2   16 o   32.741   10.064   8.9750   5.9346   0.0000   0.0000   8.9750   5.9346  ?   ?    32.741   10.064      ?      ? 
1 1 1   -4    2   17 o  165.442   4.0011  220.958   9.9443  213.582   11.783  239.216   18.539  160.964   4.4585  169.921   6.6450 -8.956802 8.002120 
1 1 1   -4    2   18 o  136.883   4.5037  155.814   10.077  161.922   13.794  148.824   14.757  139.841   6.0079  133.925   6.7110 5.916794 9.007322 
1 1 1   -4    2   19 o  112.152   5.3150  103.246   8.6186  100.986   9.9985  109.783   17.001  110.317   5.5202  113.987   9.0843 -3.669724 10.62999 
1 1 1   -4    2   20 o   79.963   4.5136   52.305   5.8401   47.452   7.5240   59.661   9.2629   75.454   6.0734   84.473   6.6787 -9.018845 9.027237 
1 1 1   -4    2   21 o  116.319   4.8303  113.529   8.7877  114.103   14.884  113.223   10.888  116.138   7.8054  116.499   5.6923 -0.3603745 9.660600 
1 1 1   -4    2   22 o   55.471   7.6164   26.118   6.9368   26.118   6.9368   0.0000   0.0000   55.471   7.6164  ?   ?       ?      ? 
1 1 1   -4    2   23 o   83.103   5.6653   57.544   7.2539   54.316   8.7512   64.634   12.968   80.064   6.6572   86.142   9.1687 -6.078751 11.33065 
1 1 1   -4    2   24 o  114.987   6.1907  109.924   9.3328  105.887   10.376  127.023   21.353  111.954   5.6450  118.020   11.020 -6.066528 12.38138 
1 1 1   -4    3    1 o  320.495   6.2387  849.289   31.733  848.425   40.043  850.749   52.027  320.583   7.6077  320.406   9.8899 0.1762085 12.47745 
1 1 1   -4    3    2 o  199.564   3.7094  327.736   12.147  326.075   16.877  329.522   17.498  199.047   5.1642  200.080   5.3264 -1.032959 7.418880 
1 1 1   -4    3    3 f  223.357   4.2046  407.875   14.965  398.723   18.902  423.252   24.499  220.106   5.2303  226.608   6.5848 -6.501877 8.409268 
1 1 1   -4    3    4 o   60.543   4.3009   29.998   4.2553   27.806   5.6915   32.776   6.4077   58.061   5.9705   63.025   6.1922 -4.964615 8.601773 
1 1 1   -4    3    5 o  157.758   4.1775  205.389   10.816  212.978   15.318  197.844   15.273  160.678   5.8065  154.838   6.0076 5.840302 8.355088 
1 1 1   -4    3    6 o   48.864   6.4778   19.737   5.1970   19.737   5.1970   0.0000   0.0000   48.864   6.4778  ?   ?       ?      ? 
1 1 1   -4    3    7 o   45.339   4.6467   16.995   3.4463   19.030   4.9571   15.091   4.7945   47.979   6.2926   42.699   6.8389 5.280186 9.293401 
1 1 1   -4    3    8 o  119.053   3.7258  116.724   7.2764  117.762   10.533  115.777   10.064  119.552   5.3662  118.555   5.1700 0.9964066 7.451519 
1 1 1   -4    3    9 o   61.916   4.9500   31.251   4.8219   32.924   8.1666   30.356   5.9745   63.133   7.8786   60.700   5.9949 2.433506 9.900003 
1 1 1   -4    3   10 o  172.790   3.7721  244.618   10.477  251.031   16.706  240.460   13.450  174.607   5.8274  170.973   4.7914 3.633057 7.544267 
1 1 1   -4    3   11 o  290.769   4.5450  695.982   21.689  695.898   30.242  696.071   31.123  290.762   6.3349  290.776   6.5190 -0.1330566E-01 9.089995 
1 1 1   -4    3   12 o  195.571   3.7429  314.535   11.996  312.864   16.451  316.432   17.531  195.028   5.1375  196.113   5.4445 -1.085144 7.485796 
1 1 1   -4    3   13 o  173.168   4.7404  246.650   13.478  246.650   13.478   0.0000   0.0000  173.168   4.7404  ?   ?       ?      ? 
1 1 1   -4    3   14 o  258.765   6.1133  544.794   21.632  537.586   24.476  570.510   46.231  255.455   5.8357  262.075   10.744 -6.620041 12.22668 
1 1 1   -4    3   15 o  175.044   4.2918  247.449   11.816  235.591   14.577  270.166   20.176  169.144   5.2491  180.943   6.7915 -11.79956 8.583543 
1 1 1   -4    3   16 o  115.104   4.1755  109.446   7.8881  108.153   10.981  110.824   11.339  114.409   5.8457  115.799   5.9638 -1.389069 8.350988 
1 1 1   -4    3   17 o  165.598   3.7248  225.986   10.009  223.081   13.148  229.990   15.436  164.409   4.8707  166.786   5.6367 -2.376938 7.449592 
1 1 1   -4    3   18 o  119.534   5.0179  116.399   8.9358  124.019   16.828  113.406   10.546  121.933   8.4054  117.134   5.4834 4.799583 10.03585 
1 1 1   -4    3   19 o  106.044   4.2422   93.279   7.3619   90.779   9.9601   96.291   10.930  104.525   5.8037  107.563   6.1888 -3.038345 8.484394 
1 1 1   -4    3   20 o   44.131   8.9423   17.113   6.2573   0.0000   0.0000   17.113   6.2573  ?   ?    44.131   8.9423      ?      ? 
1 1 1   -4    3   21 o  144.736   3.6797  172.769   8.4256  180.970   14.062  168.175   10.524  147.126   5.8212  142.347   4.5029 4.778854 7.359494 
1 1 1   -4    3   22 o   86.296   6.0018   65.571   7.8307   58.952   13.673   68.801   9.5523   82.189   10.133   90.404   6.4355 -8.215271 12.00357 
1 1 1   -4    3   23 o  104.796   4.1811   90.636   6.9963  100.476   11.532   84.905   8.8010  108.954   6.4465  100.638   5.3264 8.316078 8.362294 
1 1 1   -4    3   24 o   62.525   5.4322   33.727   5.5685   31.477   7.6718   36.231   8.0955   60.299   7.7490   64.750   7.6149 -4.451164 10.86430 
1 1 1   -4    4    1 o  281.080   5.5554  654.825   25.211  665.477   32.946  639.775   39.161  284.012   7.0653  278.148   8.5751 5.863739 11.11085 
1 1 1   -4    4    2 o  146.945   3.7195  177.454   8.9314  181.069   13.353  174.528   12.014  148.277   5.4850  145.612   5.0253 2.665527 7.439032 
1 1 1   -4    4    3 o   80.836   4.1822   53.499   5.4914   50.948   7.1866   57.079   8.5129   78.568   5.5711   83.105   6.2390 -4.536858 8.364309 
1 1 1   -4    4    4 o  146.612   3.8189  172.577   8.3449  166.518   9.8271  188.240   15.801  142.240   4.2079  150.984   6.3741 -8.744110 7.637773 
1 1 1   -4    4    5 o  193.730   4.5830  310.413   13.976  311.483   17.462  308.505   23.314  194.365   5.4717  193.096   7.3537 1.269241 9.166098 
1 1 1   -4    4    6 o  141.141   4.4190  165.321   10.028  168.184   12.997  161.108   15.766  142.757   5.5449  139.525   6.8821 3.232254 8.837937 
1 1 1   -4    4    7 o   81.161   3.9158   54.228   5.2023   52.314   7.0410   56.529   7.7200   79.602   5.3873   82.720   5.6842 -3.118462 7.831546 
1 1 1   -4    4    8 o  296.588   5.6555  726.305   25.744  734.001   45.413  722.661   31.250  297.297   9.3036  295.878   6.4327 1.419312 11.31094 
1 1 1   -4    4    9 o  219.675   3.8149  396.196   13.555  402.396   21.141  391.867   17.664  221.087   5.8240  218.262   4.9291 2.824722 7.629865 
1 1 1   -4    4   10 o  111.100   3.8294  101.187   6.9419  104.636   10.489   98.498   9.2603  112.767   5.6650  109.432   5.1540 3.335915 7.658717 
1 1 1   -4    4   11 o  333.392   5.2647  915.711   28.755  923.338   42.160  909.077   39.319  334.648   7.6732  332.137   7.2103 2.510468 10.52931 
1 1 1   -4    4   12 o  104.301   4.9990   89.003   7.9514   87.893   9.5783   91.463   14.261  103.339   5.6453  105.263   8.2518 -1.924065 9.998057 
1 1 1   -4    4   13 o  265.502   4.3759  580.070   18.893  584.045   28.820  577.076   25.019  266.242   6.5930  264.763   5.7554 1.478394 8.751725 
1 1 1   -4    4   14 o   85.511   4.4520   58.863   6.1311   53.540   7.8095   67.415   9.8985   80.612   5.9004   90.410   6.6683 -9.798294 8.903996 
1 1 1   -4    4   15 o   21.764   8.7552   1.7931   4.7951   1.7931   4.7951   0.0000   0.0000   21.764   8.7552  ?   ?       ?      ? 
1 1 1   -4    4   16 o  301.536   5.8533  758.422   28.016  766.221   35.476  745.499   45.670  304.097   7.1052  298.974   9.3037 5.122955 11.70655 
1 1 1   -4    4   17 o   47.412   8.0305   20.877   5.8465   14.393   11.315   23.238   6.8288   41.959   14.002   52.865   7.8676 -10.90587 16.06091 
1 1 1   -4    4   18 o  115.557   5.3520  104.137   7.9100  100.209   8.7009  122.843   18.989  110.165   4.8104  120.948   9.5621 -10.78307 10.70392 
1 1 1   -4    4   19 o  171.980   5.1693  240.512   11.640  235.654   12.953  260.902   26.535  168.681   4.6769  175.279   9.2204 -6.598221 10.33867 
1 1 1   -4    4   20 o   41.040   10.417   15.138   7.0312   15.138   7.0312   0.0000   0.0000   41.040   10.417  ?   ?       ?      ? 
1 1 1   -4    4   21 o   82.521   4.7294   54.239   6.1551   69.227   10.668   46.759   7.5361   90.423   7.1855   74.618   6.1513 15.80508 9.458796 
1 1 1   -4    4   22 o   69.112   5.1389   38.169   5.6532   52.672   9.4581   30.107   7.0514   78.697   7.3200   59.527   7.2147 19.16963 10.27783 
1 1 1   -4    4   23 o   48.167   8.2904   20.850   5.9151   19.655   6.8854   24.215   11.557   46.618   9.3214   49.716   13.713 -3.097641 16.58088 
1 1 1   -4    4   24 o   64.809   6.3454   36.312   6.4999   35.401   8.1276   37.929   10.827   64.193   7.7115   65.424   10.079 -1.231300 12.69071 
1 1 1   -4    5    1 o   67.084   5.7260   35.159   6.1184   27.666   7.6462   48.497   10.201   57.735   8.0663   76.433   8.1291 -18.69877 11.45193 
1 1 1   -4    5    2 o  136.958   4.3222  152.039   9.1346  146.986   11.070  162.823   16.171  133.569   5.0478  140.348   7.0175 -6.778458 8.644395 
1 1 1   -4    5    3 o  301.697   4.9623  752.244   24.514  748.355   35.963  755.620   33.504  300.896   7.2795  302.498   6.7459 -1.602417 9.924630 
1 1 1   -4    5    4 o   81.178   5.4844   52.935   6.3490   51.276   7.2923   58.131   12.907   78.823   5.6347   83.533   9.4109 -4.709892 10.96880 
1 1 1   -4    5    5 o   64.449   4.2885   34.303   4.5353   34.020   6.2968   34.608   6.5378   64.178   5.9757   64.719   6.1526 -0.5410995 8.576966 
1 1 1   -4    5    6 o  111.763   3.7752   95.777   6.0033  118.252   12.563   89.126   6.8341  119.506   6.4028  104.021   4.0015 15.48528 7.550329 
1 1 1   -4    5    7 o  171.317   5.3800  240.522   14.577  250.288   24.320  235.047   18.211  173.859   8.5199  168.775   6.5717 5.083405 10.75998 
1 1 1   -4    5    8 o  246.916   4.2741  500.736   17.075  510.246   26.623  494.091   22.255  248.837   6.5163  244.995   5.5325 3.841843 8.548181 
1 1 1   -4    5    9 o   84.777   4.0221   58.859   5.5752   62.451   8.3552   55.976   7.4854   87.089   5.8432   82.464   5.5286 4.625587 8.044130 
1 1 1   -4    5   10 o  285.863   4.7929  669.398   22.061  689.933   35.029  655.899   28.401  289.402   7.3720  282.324   6.1270 7.078217 9.585746 
1 1 1   -4    5   11 o  350.363   5.6930  1009.91   32.464  1030.18   49.490  994.590   43.011  353.346   8.5306  347.380   7.5411 5.965485 11.38592 
1 1 1   -4    5   12 o  325.261   6.2396  872.497   31.772  879.179   53.828  868.923   39.360  325.907   10.059  324.616   7.3850 1.291290 12.47919 
1 1 1   -4    5   13 o  135.718   3.9282  151.012   8.6864  146.832   11.521  156.519   13.223  133.571   5.2535  137.865   5.8415 -4.294846 7.856340 
1 1 1   -4    5   14 o  151.893   4.9096  189.659   11.162  188.461   13.272  192.552   20.629  151.256   5.3443  152.530   8.2373 -1.273926 9.819140 
1 1 1   -4    5   15 o  127.118   3.8460  127.513   7.1014  121.379   8.2065  145.798   14.169  121.427   4.1163  132.809   6.4980 -11.38125 7.692012 
1 1 1   -4    5   16 o  151.874   3.8989  182.630   8.4725  175.072   9.7248  206.436   17.260  145.813   4.0621  157.934   6.6562 -12.12100 7.797777 
1 1 1   -4    5   17 o  164.664   4.5584  225.232   11.867  226.900   14.929  222.368   19.559  165.700   5.4875  163.627   7.2802 2.073257 9.116716 
1 1 1   -4    5   18 o  153.884   5.0957  195.795   11.275  201.698   22.270  193.760   13.074  154.814   8.7613  152.954   5.2060 1.860046 10.19137 
1 1 1   -4    5   19 o  114.271   4.3460  107.227   8.0152   98.650   10.272  120.580   12.816  108.677   5.7566  119.864   6.5124 -11.18649 8.691964 
1 1 1   -4    5   20 o  148.305   4.0887  182.715   9.7884  178.026   12.661  189.682   15.433  146.173   5.2754  150.437   6.2483 -4.264099 8.177494 
1 1 1   -4    5   21 o   65.003   5.1089   35.504   5.4248   39.999   8.1711   31.961   7.2540   68.637   7.2508   61.368   7.1994 7.268265 10.21790 
1 1 1   -4    5   22 o   73.339   5.3423   45.033   6.3316   35.406   8.3657   57.943   9.6874   64.203   7.9361   82.475   7.1539 -18.27229 10.68457 
1 1 1   -4    5   23 o   71.591   7.7612   46.255   7.5696   48.078   15.245   45.659   8.7205   70.264   13.707   72.918   7.2840 -2.654282 15.52243 
1 1 1   -4    5   24 o   78.682   5.4514   53.467   6.9954   49.288   10.209   57.166   9.6049   75.524   8.2328   81.841   7.1480 -6.317108 10.90288 
1 1 1   -4    6    1 o  239.624   4.8304  462.128   16.883  447.509   19.628  503.699   33.099  232.954   5.1319  246.295   8.1850 -13.34096 9.660813 
1 1 1   -4    6    2 o  170.822   4.1077  239.358   11.230  248.197   18.170  233.895   14.284  173.251   6.3876  168.394   5.1664 4.856064 8.215427 
1 1 1   -4    6    3 o  223.532   6.0961  405.848   18.280  398.952   20.519  432.366   40.239  219.837   5.6848  227.228   10.786 -7.391281 12.19211 
1 1 1   -4    6    4 f   66.864   6.2666   36.958   6.8796   36.958   6.8796   0.0000   0.0000   66.864   6.2666  ?   ?       ?      ? 
1 1 1   -4    6    5 o   91.512   4.0005   69.153   6.0059   68.992   8.3236   69.328   8.6745   91.412   5.5459   91.613   5.7670 -0.2008820 8.000922 
1 1 1   -4    6    6 o   88.483   4.6371   65.066   6.5627   62.477   10.430   66.762   8.4439   86.961   7.3048   90.005   5.7140 -3.043167 9.274135 
1 1 1   -4    6    7 o  248.406   4.0698  508.199   16.587  508.011   23.916  508.372   23.023  248.346   5.8653  248.465   5.6437 -0.1188354 8.139594 
1 1 1   -4    6    8 o  471.396   9.1937  1862.26   69.270  1895.45   88.859  1810.84  110.595  477.658   11.330  465.135   14.482 12.52338 18.38749 
1 1 1   -4    6    9 o  298.177   4.6262  731.948   22.646  727.747   32.206  736.057   31.849  297.324   6.5973  299.031   6.4870 -1.706696 9.252299 
1 1 1   -4    6   10 o  154.584   3.7245  195.383   9.2187  191.374   11.741  201.828   14.886  152.561   4.6873  156.607   5.7895 -4.046265 7.449086 
1 1 1   -4    6   11 o  291.687   5.7940  704.659   27.372  717.654   36.063  686.998   42.042  295.008   7.4454  288.367   8.8797 6.640961 11.58803 
1 1 1   -4    6   12 o  310.794   5.2098  796.529   26.241  797.164   40.497  796.069   34.452  310.786   7.9363  310.801   6.7514 -0.1486206E-01 10.41955 
1 1 1   -4    6   13 o  463.459   10.118  1781.83   76.995   0.0000   0.0000  1781.83   76.995  ?   ?   463.459   10.118      ?      ? 
1 1 1   -4    6   14 o  197.003   3.7891  319.399   12.236  315.829   16.787  323.447   17.872  195.845   5.2206  198.161   5.4932 -2.315643 7.578239 
1 1 1   -4    6   15 o   52.642   6.9920   23.587   5.4060   23.563   6.4462   23.645   9.9246   53.301   7.3659   51.983   11.887 1.318260 13.98409 
1 1 1   -4    6   16 o   94.828   4.2293   74.160   6.5521   72.049   8.7844   76.809   9.8368   93.342   5.7318   96.314   6.2205 -2.972023 8.458641 
1 1 1   -4    6   17 o  119.377   4.0612  115.985   7.7302  125.743   12.747  110.308   9.7219  123.191   6.3022  115.563   5.1238 7.627579 8.122304 
1 1 1   -4    6   18 o  151.372   4.0323  190.206   10.012  188.824   13.835  191.725   14.507  150.830   5.5865  151.915   5.8161 -1.084763 8.064531 
1 1 1   -4    6   19 o   46.369   8.7981   18.763   6.4532   0.0000   0.0000   18.763   6.4532  ?   ?    46.369   8.7981      ?      ? 
1 1 1   -4    6   20 o  123.899   4.1665  126.568   8.2903  135.742   13.368  120.835   10.568  127.317   6.3953  120.481   5.3422 6.835266 8.332956 
1 1 1   -4    6   21 f   95.220   4.3626   74.944   6.7268   82.917   10.607   69.580   8.7004   99.276   6.5072   91.165   5.8126 8.110817 8.725235 
1 1 1   -4    6   22 o   93.031   4.5624   73.128   6.9658   75.683   10.023   70.740   9.6882   94.602   6.4528   91.460   6.4517 3.141487 9.124823 
1 1 1   -4    6   23 o  100.885   5.2668   86.616   8.0669   85.671   9.7065   88.725   14.505  100.802   5.8648  100.968   8.7498 -0.1653137 10.53351 
1 1 1   -4    6   24 o   71.129   5.6889   44.401   6.6060   41.323   9.6170   47.152   9.0898   68.506   8.5501   73.752   7.5066 -5.246223 11.37778 
1 1 1   -4    7    1 o   95.356   7.1384   75.430   11.176   75.430   11.176   0.0000   0.0000   95.356   7.1384  ?   ?       ?      ? 
1 1 1   -4    7    2 o   26.476   7.9244   0.7533   5.9410   5.8094   6.3330 -36.3364   17.152   28.751   10.418   24.200   11.944 4.551174 15.84879 
1 1 1   -4    7    3 o   18.459   8.3371  -2.8438   5.3794   0.0000   0.0000  -2.8438   5.3794  ?   ?    18.459   8.3371      ?      ? 
1 1 1   -4    7    4 o  180.183   3.7204  266.331   10.711  262.795   13.615  272.073   17.349  178.687   4.6408  181.680   5.8161 -2.992752 7.440715 
1 1 1   -4    7    5 o  330.366   7.4240  895.265   36.781  944.473   68.300  875.165   43.652  335.701   12.392  325.030   8.1797 10.67090 14.84793 
1 1 1   -4    7    6 o   59.590   4.5894   28.845   4.4571   25.831   5.8868   32.894   6.8227   55.996   6.4030   63.184   6.5768 -7.187286 9.178881 
1 1 1   -4    7    7 o   98.288   3.9756   79.546   6.4150   78.785   9.0999   80.297   9.0448   97.818   5.6660   98.757   5.5782 -0.9390259 7.951103 
1 1 1   -4    7    8 o   44.240   5.4733   16.493   3.7698   24.074   5.5796   10.127   5.1135   54.081   6.2838   34.400   8.9634 19.68179 10.94661 
1 1 1   -4    7    9 o   22.239   5.7487   2.3185   3.3055   6.2225   3.8632  -8.3513   6.3867   27.275   8.0641   17.203   8.1953 10.07129 11.49747 
1 1 1   -4    7   10 o  160.303   4.0774  210.676   10.696  221.360   15.917  201.877   14.444  163.984   5.9117  156.622   5.6170 7.361908 8.154745 
1 1 1   -4    7   11 o  209.913   3.7541  362.478   12.909  360.775   17.650  364.437   18.929  209.399   5.1338  210.426   5.4788 -1.027023 7.508254 
1 1 1   -4    7   12 o  286.673   4.5223  676.984   21.245  671.761   29.113  682.935   31.074  285.523   6.2102  287.823   6.5756 -2.299866 9.044623 
1 1 1   -4    7   13 o  175.112   3.8765  249.982   10.672  243.661   13.219  261.807   18.083  172.054   4.6796  178.170   6.1814 -6.116257 7.752986 
1 1 1   -4    7   14 o  367.410   5.6754  1119.43   34.233  1110.53   48.034  1128.62   48.802  365.940   7.9946  368.880   8.0577 -2.940491 11.35078 
1 1 1   -4    7   15 o   86.363   4.5678   60.146   6.3831   71.173   10.136   52.898   8.2173   92.739   6.6565   79.988   6.2570 12.75111 9.135647 
1 1 1   -4    7   16 o   73.096   5.6870   44.978   6.4093   46.071   7.8760   42.836   11.028   74.598   6.4304   71.593   9.3819 3.004631 11.37407 
1 1 1   -4    7   18 o   83.426   6.3528   58.109   8.7016   0.0000   0.0000   58.109   8.7016  ?   ?    83.426   6.3528      ?      ? 
1 1 1   -4    7   19 o   24.221   7.4685   0.3252   4.6589  -0.9152   10.360   0.6396   5.2161   27.499   12.039   20.944   8.8423 6.554564 14.93703 
1 1 1   -4    7   20 o   63.044   5.2157   32.441   5.2623   44.897   8.2847   24.017   6.8132   72.939   6.9180   53.150   7.8075 19.78923 10.43147 
1 1 1   -4    7   21 o   71.452   6.7854   43.128   7.9603   43.128   7.9603   0.0000   0.0000   71.452   6.7854  ?   ?       ?      ? 
1 1 1   -4    7   22 o   57.323   5.5566   27.085   5.1182   22.632   6.4835   34.449   8.3380   51.379   7.6857   63.267   8.0269 -11.88753 11.11312 
1 1 1   -4    7   23 o   38.770   10.489   14.054   6.8383   14.054   6.8383   0.0000   0.0000   38.770   10.489  ?   ?       ?      ? 
1 1 1   -4    8    1 o  112.213   4.1178  105.669   7.2944  111.238   9.2745   96.639   11.811  116.231   4.8599  108.195   6.6487 8.035843 8.235526 
1 1 1   -4    8    2 o  168.993   4.4170  232.425   10.051  230.026   11.310  241.430   21.913  167.200   4.1201  170.787   7.8145 -3.587112 8.834093 
1 1 1   -4    8    3 o  122.988   6.3746   98.825   5.8359  159.062   27.840   96.057   5.9685  137.883   12.298  108.093   3.3630 29.78947 12.74929 
1 1 1   -4    8    4 o  194.594   4.7178  305.272   14.486  288.809   17.924  336.277   24.597  187.285   5.8289  201.904   7.4199 -14.61909 9.435596 
1 1 1   -4    8    5 o  103.237   4.9364   88.299   8.3226   79.421   11.930   96.717   11.616   98.129   7.4047  108.344   6.5300 -10.21545 9.872709 
1 1 1   -4    8    6 o  331.503   6.5601  907.619   34.809  913.423   55.897  903.942   44.489  332.105   10.251  330.901   8.1887 1.204346 13.12028 
1 1 1   -4    8    7 o  200.290   5.8271  318.495   13.942  348.890   35.937  313.110   15.126  205.421   10.655  195.160   4.7207 10.26111 11.65412 
1 1 1   -4    8    8 o  476.342   7.6294  1872.74   59.275  1928.78   89.662  1829.23   79.001  482.449   11.319  470.235   10.232 12.21405 15.25871 
1 1 1   -4    8    9 o  326.378   6.3677  882.107   33.238  889.684   42.554  870.252   53.229  328.415   7.8918  324.341   9.9956 4.074463 12.73545 
1 1 1   -4    8   10 o  264.321   6.0187  568.698   21.595  562.345   24.373  591.898   46.573  261.376   5.6794  267.267   10.613 -5.890717 12.03734 
1 1 1   -4    8   11 f   84.030   4.4028   57.932   6.0538   55.535   8.1699   60.851   9.0152   82.117   6.0596   85.943   6.3889 -3.825478 8.805507 
1 1 1   -4    8   12 o  194.149   3.6756  310.263   11.710  313.212   16.875  307.524   16.263  195.031   5.2698  193.268   5.1252 1.763168 7.351108 
1 1 1   -4    8   13 o  349.577   5.4599  1009.86   31.304  1023.24   45.461  997.800   43.168  351.728   7.8722  347.426   7.5677 4.302155 10.91974 
1 1 1   -4    8   14 o  162.167   5.8858  209.268   11.739  233.295   29.244  204.652   12.817  166.806   10.678  157.528   4.9555 9.277817 11.77162 
1 1 1   -4    8   15 o  130.135   3.7919  139.350   7.9713  136.804   10.340  143.079   12.515  128.747   4.8917  131.525   5.7952 -2.777939 7.583748 
1 1 1   -4    8   16 o  184.972   6.0157  278.420   15.863  300.540   32.100  271.272   18.247  188.966   10.346  180.978   6.1408 7.988174 12.03132 
1 1 1   -4    8   17 o  145.140   4.1057  159.613   7.8345  150.325   8.6567  201.657   18.418  134.960   3.9067  155.319   7.2224 -20.35919 8.211309 
1 1 1   -4    8   18 o  130.636   4.0993  139.441   8.4965  132.056   10.599  152.721   14.213  126.101   5.1193  135.171   6.4040 -9.070313 8.198700 
1 1 1   -4    8   19 o  171.439   4.0693  244.896   11.351  249.442   17.317  241.473   15.029  172.646   6.1092  170.232   5.3772 2.414719 8.138556 
1 1 1   -4    8   20 o   68.100   7.0566   39.292   7.8901   0.0000   0.0000   39.292   7.8901  ?   ?    68.100   7.0566      ?      ? 
1 1 1   -4    8   21 f  112.249   4.1634  106.096   7.6730  106.827   10.852  105.364   10.851  112.646   5.8674  111.852   5.9084 0.7935867 8.326816 
1 1 1   -4    8   22 o   18.574   7.9513   0.2243   4.3198   0.2243   4.3198   0.0000   0.0000   18.574   7.9513  ?   ?       ?      ? 
1 1 1   -4    8   23 o   95.847   4.8253   78.053   7.5895   77.938   10.902   78.161   10.572   95.724   6.9367   95.969   6.7093 -0.2450333 9.650529 
1 1 1   -4    9    1 o  241.455   6.2766  480.207   24.883  480.207   24.883   0.0000   0.0000  241.455   6.2766  ?   ?       ?      ? 
1 1 1   -4    9    2 o  174.056   4.3408  247.302   10.165  245.647   11.444  253.486   22.123  172.856   4.0324  175.256   7.6883 -2.399567 8.681623 
1 1 1   -4    9    3 o  446.303   8.3917  1642.62   56.436  1621.68   67.364  1691.91  103.361  442.695   9.2679  449.911   13.992 -7.215363 16.78333 
1 1 1   -4    9    4 o   89.424   5.7718   65.563   7.9861   67.314   13.926   64.704   9.7483   90.230   9.4003   88.619   6.6999 1.611595 11.54358 
1 1 1   -4    9    5 o  193.778   4.0216  309.318   12.764  302.547   18.596  315.348   17.550  191.754   5.9067  195.801   5.4592 -4.046997 8.043126 
1 1 1   -4    9    6 o   52.758   5.4634   23.173   4.6647   24.552   6.2127   21.391   7.0624   54.597   6.9307   50.920   8.4474 3.676571 10.92673 
1 1 1   -4    9    7 o  366.126   6.0060  1105.73   35.814  1104.20   47.713  1107.71   54.204  365.951   7.9410  366.302   9.0126 -0.3502502 12.01199 
1 1 1   -4    9    8 o  308.330   7.7276  762.391   29.602  827.715   72.413  749.285   32.435  315.065   13.998  301.595   6.5502 13.47086 15.45516 
1 1 1   -4    9    9 o   52.222   7.3600   22.490   6.3106   0.0000   0.0000   22.490   6.3106  ?   ?    52.222   7.3600      ?      ? 
1 1 1   -4    9   10 o  257.491   4.3856  544.306   18.341  558.043   28.235  534.277   24.124  260.236   6.6081  254.747   5.7677 5.488510 8.771162 
1 1 1   -4    9   11 o  237.824   5.6933  466.526   21.947  473.504   33.964  461.523   28.757  239.224   8.6473  236.424   7.4082 2.800293 11.38669 
1 1 1   -4    9   12 o  147.293   4.0396  178.605   9.7534  176.251   13.378  181.275   14.250  146.271   5.5705  148.315   5.8518 -2.043686 8.079249 
1 1 1   -4    9   13 o   31.332   10.644   7.6577   6.5400   0.0000   0.0000   7.6577   6.5400  ?   ?    31.332   10.644      ?      ? 
1 1 1   -4    9   14 o  175.826   5.3018  254.773   13.431  260.341   26.419  252.832   15.597  176.659   9.1085  174.992   5.4286 1.666702 10.60356 
1 1 1   -4    9   15 o  168.395   5.0409  235.886   13.058  234.223   22.826  236.696   15.920  167.616   8.2943  169.175   5.7313 -1.559631 10.08187 
1 1 1   -4    9   16 o  140.429   3.5748  160.806   7.8953  171.327   13.412  155.225   9.7671  143.748   5.6826  137.109   4.3387 6.638596 7.149525 
1 1 1   -4    9   17 o   32.674   6.4802   9.4666   4.5943   16.370   5.6391  -4.1606   7.9231   43.329   8.2276   22.019   10.014 21.30950 12.96038 
1 1 1   -4    9   18 o   76.360   4.5451   48.686   5.6860   53.217   8.3170   44.710   7.7912   79.700   6.3558   73.019   6.4988 6.680641 9.090099 
1 1 1   -4    9   19 o   63.506   5.0612   34.128   5.2482   38.554   7.4829   29.843   7.3627   67.669   6.7351   59.344   7.5566 8.324566 10.12240 
1 1 1   -4    9   20 o  122.585   5.5544  125.280   9.9632  122.077   11.640  134.060   19.271  120.689   5.8739  124.480   9.4288 -3.790901 11.10883 
1 1 1   -4    9   21 o   84.268   4.6418   58.995   6.3157   54.304   8.1029   66.256   10.081   80.237   6.1508   88.300   6.9537 -8.063263 9.283647 
1 1 1   -4    9   22 o   83.960   6.2800   58.977   8.1232   54.030   9.7550   70.167   14.671   79.242   7.4978   88.677   10.077 -9.434799 12.55998 
1 1 1   -4   10    1 o  417.726   7.8906  1443.31   51.013  1442.44   62.485  1445.03   88.339  418.083   9.1028  417.368   12.891 0.7148438 15.78114 
1 1 1   -4   10    2 o  398.043   8.1257  1281.44   44.551  1257.03   50.493  1367.21   94.658  390.550   7.8743  405.537   14.216 -14.98685 16.25148 
1 1 1   -4   10    3 o  170.544   5.3630  239.219   15.017  239.219   15.017   0.0000   0.0000  170.544   5.3630  ?   ?       ?      ? 
1 1 1   -4   10    4 o  270.421   5.2610  605.364   22.805  615.252   29.372  590.356   36.185  273.336   6.5447  267.506   8.2388 5.829926 10.52192 
1 1 1   -4   10    5 o  159.066   3.5633  208.083   9.3060  208.718   13.135  207.443   13.187  159.311   5.0215  158.822   5.0570 0.4892426 7.126641 
1 1 1   -4   10    6 o  301.777   4.7720  749.782   23.590  744.449   32.228  755.938   34.623  300.655   6.5286  302.900   6.9618 -2.244781 9.544079 
1 1 1   -4   10    7 o  127.908   4.0142  131.601   7.8059  126.851   9.3282  142.698   14.257  124.202   4.5744  131.613   6.5977 -7.410912 8.028378 
1 1 1   -4   10    8 o  250.953   5.7273  514.865   20.924  509.072   24.411  530.911   40.627  248.638   5.9797  253.268   9.7700 -4.629395 11.45469 
1 1 1   -4   10    9 o  157.684   5.8935  194.124   10.905  222.038   29.006  189.529   11.768  163.581   10.800  151.788   4.7222 11.79298 11.78696 
1 1 1   -4   10   10 o  214.593   5.5072  372.621   16.091  394.753   34.702  366.559   18.162  218.188   9.6868  210.998   5.2427 7.190338 11.01449 
1 1 1   -4   10   11 o  207.270   4.0601  351.326   13.260  344.742   16.496  363.347   22.290  204.649   4.9095  209.891   6.4680 -5.242447 8.120237 
1 1 1   -4   10   12 o   97.915   7.0176   77.451   11.088   65.242   14.200   96.527   17.750   88.380   9.7858  107.450   10.061 -19.06954 14.03518 
1 1 1   -4   10   13 o   79.873   6.0889   52.731   7.9851   52.731   7.9851   0.0000   0.0000   79.873   6.0889  ?   ?       ?      ? 
1 1 1   -4   10   14 o  168.088   4.3714  234.038   12.048  241.985   16.813  225.650   17.274  171.065   5.9863  165.111   6.3719 5.953934 8.742826 
1 1 1   -4   10   15 o  143.988   4.0175  171.440   9.4768  170.212   12.957  172.852   13.897  143.469   5.5006  144.507   5.8571 -1.037949 8.035044 
1 1 1   -4   10   16 o  117.813   4.4572  115.419   8.6150  109.537   11.953  121.778   12.428  114.682   6.3480  120.944   6.2586 -6.262474 8.914396 
1 1 1   -4   10   17 o  158.012   3.8869  204.397   9.4329  198.862   11.400  216.412   16.797  154.999   4.4797  161.026   6.3533 -6.026764 7.773787 
1 1 1   -4   10   18 o  158.414   3.8806  208.446   9.9447  205.324   12.956  212.922   15.515  157.166   5.0209  159.662   5.9185 -2.496552 7.761263 
1 1 1   -4   10   19 o   62.801   6.6077   33.266   6.8132   33.266   6.8132   0.0000   0.0000   62.801   6.6077  ?   ?       ?      ? 
1 1 1   -4   10   20 o   81.909   4.6759   55.791   6.1618   51.809   7.8510   62.178   9.9431   78.367   6.1018   85.451   7.0870 -7.084496 9.351881 
1 1 1   -4   10   21 o   86.933   6.7092   64.474   9.5763   0.0000   0.0000   64.474   9.5763  ?   ?    86.933   6.7092      ?      ? 
1 1 1   -4   10   22 o  103.362   6.3073   90.289   10.704   0.0000   0.0000   90.289   10.704  ?   ?   103.362   6.3073      ?      ? 
1 1 1   -4   11    1 o  159.590   4.5852  209.389   12.014   0.0000   0.0000  209.389   12.014  ?   ?   159.590   4.5852      ?      ? 
1 1 1   -4   11    2 o  126.119   3.5774  120.165   6.4261  152.679   13.508  110.654   7.3058  136.200   6.0404  116.039   3.8346 20.16092 7.154779 
1 1 1   -4   11    3 o  146.543   4.1347  177.690   9.0484  179.038   10.778  174.469   16.655  147.569   4.4483  145.517   6.9710 2.052567 8.269349 
1 1 1   -4   11    4 o   62.294   6.0891   33.944   5.4339   36.137   6.5382   29.045   9.7712   66.250   6.0108   58.338   10.592 7.912918 12.17825 
1 1 1   -4   11    5 o  330.646   6.6220  900.665   35.950  900.665   35.950   0.0000   0.0000  330.646   6.6220  ?   ?       ?      ? 
1 1 1   -4   11    6 o  258.554   7.0591  526.272   20.269  516.946   21.670  591.500   57.310  250.641   5.2659  266.467   13.099 -15.82617 14.11821 
1 1 1   -4   11    7 o  134.604   5.6802  147.687   9.5248  146.702   10.468  152.429   22.961  133.551   4.7739  135.658   10.309 -2.106995 11.36042 
1 1 1   -4   11    8 o  111.700   4.5530  102.236   8.3234  111.253   12.381   94.800   11.243  116.162   6.4915  107.237   6.3858 8.925865 9.105948 
1 1 1   -4   11    9 o  126.301   4.1611  130.550   8.5171  125.932   11.097  137.171   13.287  123.637   5.4666  128.964   6.2750 -5.327225 8.322185 
1 1 1   -4   11   10 o  203.957   5.7206  334.470   15.646  360.929   34.602  327.670   17.541  208.457   10.110  199.457   5.3564 9.000671 11.44130 
1 1 1   -4   11   11 f  114.752   4.3140  103.102   7.5512  124.422   13.992   94.340   8.9696  122.563   6.9531  106.942   5.1084 15.62115 8.627948 
1 1 1   -4   11   12 o   75.508   4.7733   46.003   5.7975   41.664   7.3628   53.083   9.4049   70.981   6.3178   80.036   7.1570 -9.055489 9.546581 
1 1 1   -4   11   13 o  214.811   3.8686  381.122   13.644  381.660   19.253  380.579   19.339  214.967   5.4549  214.655   5.4871 0.3122253 7.737186 
1 1 1   -4   11   14 o  120.679   3.9939  119.907   7.8797  125.836   11.804  115.140   10.583  123.330   5.8292  118.027   5.4613 5.302200 7.987800 
1 1 1   -4   11   15 o   69.993   4.6529   38.905   5.1526   34.148   6.3435   48.131   8.8340   64.086   6.0288   75.900   7.0889 -11.81407 9.305838 
1 1 1   -4   11   16 o   75.480   6.7643   47.769   8.3828   0.0000   0.0000   47.769   8.3828  ?   ?    75.480   6.7643      ?      ? 
1 1 1   -4   11   17 o  161.469   3.9108  216.796   10.196  213.436   13.223  221.721   16.011  160.158   5.0287  162.780   5.9909 -2.621872 7.821695 
1 1 1   -4   11   18 o   22.336   6.1847   2.5728   3.5124   5.3249   3.8932  -9.4693   8.1437   25.236   8.2035   19.436   9.2577 5.799334 12.36942 
1 1 1   -4   11   19 o   77.442   4.6733   50.700   5.9253   51.614   8.1289   49.664   8.6552   78.278   6.3249   76.606   6.8813 1.671532 9.346499 
1 1 1   -4   11   20 o   92.002   4.7006   71.722   7.0956   73.111   10.262   70.450   9.8217   92.816   6.7342   91.188   6.5601 1.628418 9.401282 
1 1 1   -4   11   21 o  139.970   3.9233  158.309   7.8435  179.882   15.989  151.472   9.0010  145.106   6.7111  134.833   4.0659 10.27318 7.846694 
1 1 1   -4   12    1 o  126.378   4.1332  131.302   8.5762  131.302   8.5762   0.0000   0.0000  126.378   4.1332  ?   ?       ?      ? 
1 1 1   -4   12    2 f   49.803   7.3480   25.303   5.8849   34.646   7.2739   7.6000   10.012   64.835   6.8331   34.771   13.011 30.06359 14.69610 
1 1 1   -4   12    3 o  127.819   5.1382  134.458   10.294  133.816   12.767  135.652   17.403  127.469   6.1001  128.169   8.2700 -0.7002411 10.27635 
1 1 1   -4   12    4 o  224.745   5.3104  413.538   17.270  410.136   20.091  423.163   33.793  223.235   5.4816  226.255   9.0969 -3.019409 10.62083 
1 1 1   -4   12    5 o  118.837   5.3795  107.622   7.1501  104.601   7.6356  129.131   20.375  112.795   4.1230  124.878   9.9376 -12.08314 10.75894 
1 1 1   -4   12    6 o  121.191   4.4834  120.821   8.9210  120.821   8.9210   0.0000   0.0000  121.191   4.4834  ?   ?       ?      ? 
1 1 1   -4   12    7 o   76.352   5.5286   45.084   5.1412   43.665   5.5864   52.939   13.141   72.843   4.6710   79.862   10.022 -7.018318 11.05711 
1 1 1   -4   12    8 o  155.672   6.0938  193.081   12.605  213.720   28.388  188.012   14.068  160.287   10.787  151.057   5.6723 9.229599 12.18756 
1 1 1   -4   12    9 o   36.143   6.6663   12.201   4.3107   15.967   5.1801   3.7201   7.7737   43.933   7.1814   28.354   11.233 15.57957 13.33268 
1 1 1   -4   12   10 o  146.737   4.0964  177.112   9.7573  172.949   12.800  182.887   15.075  144.750   5.3858  148.724   6.1737 -3.973679 8.192815 
1 1 1   -4   12   11 o   73.158   6.9573   44.345   8.3569   44.345   8.3569   0.0000   0.0000   73.158   6.9573  ?   ?       ?      ? 
1 1 1   -4   12   12 o  134.551   4.7526  148.883   9.9925  153.581   17.088  146.443   12.318  135.970   7.6544  133.132   5.6354 2.838181 9.505136 
1 1 1   -4   12   13 o   95.592   6.3963   75.716   10.039   0.0000   0.0000   75.716   10.039  ?   ?    95.592   6.3963      ?      ? 
1 1 1   -4   12   14 o   59.294   6.9099   29.344   6.7270   29.344   6.7270   0.0000   0.0000   59.294   6.9099  ?   ?       ?      ? 
1 1 1   -4   12   15 o  112.726   4.0688  104.758   7.3043  100.762   9.1901  111.613   12.036  110.053   5.0861  115.399   6.3524 -5.346886 8.137598 
1 1 1   -4   12   16 o  155.200   4.0737  200.147   10.207  207.148   16.075  195.417   13.213  157.236   6.2266  153.165   5.2543 4.070923 8.147335 
1 1 1   -4   12   17 o   80.399   11.674   57.204   15.411   57.204   15.411   0.0000   0.0000   80.399   11.674  ?   ?       ?      ? 
1 1 1   -4   12   18 o   36.066   12.891   10.690   9.6593   0.0000   0.0000   10.690   9.6593  ?   ?    36.066   12.891      ?      ? 
1 1 1   -4   12   19 o  105.795   4.7667   92.875   8.1909  111.267   12.717   79.835   10.708  114.545   6.7619   97.045   6.7202 17.49952 9.533360 
1 1 1   -4   12   20 o   22.873   5.5694   1.0795   3.6925   8.8188   4.5230 -14.3852   6.3936   31.350   8.5507   14.395   7.1384 16.95522 11.13871 
1 1 1   -4   12   21 o   71.294   5.1142   43.337   5.9526   50.026   8.6795   37.396   8.1792   76.600   6.9013   65.988   7.5493 10.61148 10.22834 
1 1 1   -4   13    1 o   62.199   4.4935   31.768   4.5774   33.577   6.7720   30.247   6.2112   63.818   6.4630   60.579   6.2447 3.238926 8.987038 
1 1 1   -4   13    2 o   31.942   8.7655   0.0065   8.0728 -18.8088   12.588   13.150   10.521   23.239   11.185   40.645   13.499 -17.40651 17.53092 
1 1 1   -4   13    3 o  199.986   5.4811  319.704   13.800  313.970   15.170  347.208   33.226  195.340   4.7299  204.631   9.8893 -9.290558 10.96224 
1 1 1   -4   13    4 o  130.642   5.5420  141.160   11.876  144.837   16.586  137.291   17.013  132.412   7.6291  128.872   8.0407 3.539993 11.08403 
1 1 1   -4   13    5 o   91.581   7.7595   69.354   11.668   69.354   11.668   0.0000   0.0000   91.581   7.7595  ?   ?       ?      ? 
1 1 1   -4   13    6 o  135.276   4.7402  148.027   7.8457  146.579   8.5759  155.463   19.431  133.509   3.9123  137.043   8.6356 -3.534546 9.480433 
1 1 1   -4   13    7 o  217.767   5.9330  382.029   15.847  376.569   17.319  410.120   39.286  213.813   4.9333  221.721   10.792 -7.908417 11.86592 
1 1 1   -4   13    8 o  270.487   8.5356  608.746   37.907   0.0000   0.0000  608.746   37.907  ?   ?   270.487   8.5356      ?      ? 
1 1 1   -4   13    9 o  125.141   4.4332  128.307   9.0175  137.514   13.949  121.698   11.819  128.916   6.5904  121.366   5.9312 7.549377 8.866424 
1 1 1   -4   13   10 o  ?   ?  -51.3402   11.178   0.0000   0.0000 -51.3402   11.178  ?   ?   ?   ?       ?      ? 
1 1 1   -4   13   11 o  195.181   3.9001  314.051   12.279  310.681   15.904  319.025   19.320  194.005   4.9930  196.357   5.9929 -2.351730 7.800296 
1 1 1   -4   13   12 o  328.765   7.3649  897.846   36.328  879.666   43.175  941.918   67.224  324.798   8.0962  332.733   12.305 -7.935333 14.72984 
1 1 1   -4   13   13 o  125.479   4.2369  130.780   8.7093  132.572   12.789  129.230   11.893  126.233   6.1705  124.726   5.8078 1.507072 8.473800 
1 1 1   -4   13   14 o  125.128   5.7991  127.605   11.173  148.828   20.168  118.209   13.420  131.710   9.3262  118.546   6.8949 13.16396 11.59813 
1 1 1   -4   13   15 o   58.939   5.1849   28.922   4.9408   27.151   6.3746   31.586   7.8196   56.816   6.8334   61.061   7.7998 -4.244247 10.36979 
1 1 1   -4   13   16 o   48.643   7.1542   19.960   5.7137   19.960   5.7137   0.0000   0.0000   48.643   7.1542  ?   ?       ?      ? 
1 1 1   -4   13   17 o   60.198   5.1372   30.632   4.9605   30.510   6.3703   30.820   7.9065   60.238   6.4410   60.157   8.0049 0.8076096E-01 10.27446 
1 1 1   -4   13   18 o   60.045   8.7646   32.971   7.1927   34.418   15.213   32.554   8.1626   58.594   15.554   61.497   8.0843 -2.902100 17.52918 
1 1 1   -4   13   20 o  137.467   3.5557  158.211   8.0248  160.841   11.414  155.639   11.285  138.604   5.0154  136.331   5.0416 2.273682 7.111405 
1 1 1   -4   14    1 f   92.940   6.1945   71.214   9.4526   0.0000   0.0000   71.214   9.4526  ?   ?    92.940   6.1945      ?      ? 
1 1 1   -4   14    2 f  203.856   4.6095  340.691   15.349  323.437   20.501  362.699   23.154  198.050   6.3047  209.662   6.7263 -11.61206 9.219068 
1 1 1   -4   14    3 o   66.123   9.5237   33.901   10.594   12.203   13.531   68.267   17.029   41.758   15.213   90.487   11.462 -48.72934 19.04740 
1 1 1   -4   14    4 o  239.811   4.9058  476.404   19.171  484.388   25.711  466.408   28.769  242.186   6.4660  237.436   7.3796 4.750412 9.811602 
1 1 1   -4   14    5 o  169.321   4.2645  235.172   10.474  233.301   12.205  240.402   20.406  168.296   4.4169  170.346   7.2961 -2.049652 8.528926 
1 1 1   -4   14    6 o  172.121   5.7078  235.577   10.691  232.121   11.399  260.819   30.810  167.880   4.1356  176.362   10.640 -8.481262 11.41566 
1 1 1   -4   14    7 f   33.586   12.458   7.5319   9.1393   0.0000   0.0000   7.5319   9.1393  ?   ?    33.586   12.458      ?      ? 
1 1 1   -4   14    8 o   49.052   10.327   19.398   8.2346   25.377   15.656   17.112   9.6821   53.763   16.312   44.341   12.668 9.422375 20.65319 
1 1 1   -4   14    9 o  139.463   7.0193  146.239   13.666  133.036   15.373  195.992   29.843  126.599   7.3958  152.326   11.932 -25.72674 14.03858 
1 1 1   -4   14   10 o  148.475   6.2801  184.418   15.306  180.673   21.686  188.135   21.607  146.940   8.9888  150.011   8.7726 -3.070877 12.56017 
1 1 1   -4   14   11 o   47.654   15.382   19.798   13.703   0.0000   0.0000   19.798   13.703  ?   ?    47.654   15.382      ?      ? 
1 1 1   -4   14   12 o  100.216   5.7464   82.826   8.3008   81.127   9.6188   87.783   16.429   98.785   5.9305  101.647   9.8444 -2.862000 11.49271 
1 1 1   -4   14   13 o   81.278   4.4999   53.561   5.7899   49.307   7.1688   61.542   9.8192   76.930   5.6756   85.625   6.9846 -8.694412 8.999809 
1 1 1   -4   14   14 o   57.352   5.6753   28.999   5.0321   35.563   6.9438   21.738   7.3028   65.089   6.4976   49.614   9.3068 15.47511 11.35051 
1 1 1   -4   14   15 o  166.754   4.9866  234.338   13.074  234.134   16.309  234.704   21.868  167.289   5.9379  166.218   8.0129 1.071075 9.973227 
1 1 1   -4   14   16 o   75.368   5.0819   39.004   5.5610   29.872   6.3123   70.659   11.753   59.599   6.4508   91.138   7.8542 -31.53950 10.16370 
1 1 1   -4   14   17 o   49.527   7.7334   18.125   4.8460   15.707   5.2818   30.991   12.184   42.168   7.9196   56.885   13.285 -14.71700 15.46688 
1 1 1   -4   14   18 o  104.783   6.4584   93.291   11.111   0.0000   0.0000   93.291   11.111  ?   ?   104.783   6.4584      ?      ? 
1 1 1   -4   14   19 o  159.386   6.0319  215.460   15.785   0.0000   0.0000  215.460   15.785  ?   ?   159.386   6.0319      ?      ? 
1 1 1   -4   15    1 o  150.388   5.2604  190.646   12.573  174.332   20.011  201.287   16.161  144.769   8.4190  156.007   6.3093 -11.23746 10.52077 
1 1 1   -4   15    2 o  187.382   4.3815  286.717   13.328  268.038   17.370  313.462   20.784  180.119   5.8735  194.644   6.5034 -14.52559 8.763077 
1 1 1   -4   15    3 o  269.952   5.0087  602.013   20.202  599.559   24.011  607.960   37.382  269.521   5.4260  270.383   8.4205 -0.8614807 10.01731 
1 1 1   -4   15    4 o   25.394   6.2575   4.6745   3.7884   8.3231   4.0142 -25.0504   11.458   31.071   7.8623   19.717   9.7369 11.35418 12.51492 
1 1 1   -4   15    5 o   92.146   4.9057   72.476   7.1964   86.025   9.7467   56.237   10.670  102.028   5.8184   82.264   7.9000 19.76363 9.811370 
1 1 1   -4   15    6 o   85.711   5.5172   61.999   6.6063   62.820   7.5972   59.454   13.378   87.201   5.3063   84.220   9.6748 2.981636 11.03443 
1 1 1   -4   15    7 o   33.550   9.0372   5.0090   8.0095 -17.9705   15.477   13.415   9.3604   27.106   12.868   39.994   12.692 -12.88811 18.07447 
1 1 1   -4   15    8 o  164.894   6.6007  211.499   12.787  252.469   34.174  204.829   13.789  172.369   12.075  157.419   5.3351 14.94975 13.20141 
1 1 1   -4   15    9 o   35.565   9.5120   8.1000   7.8831  -2.2277   14.231   12.672   9.4685   32.080   14.075   39.050   12.798 -6.970150 19.02397 
1 1 1   -4   15   10 o  100.968   7.3394   84.976   12.033   71.482   15.795  103.643   18.577   91.573   10.505  110.363   10.252 -18.78978 14.67872 
1 1 1   -4   15   11 o   54.500   9.8568   23.038   8.1999   40.591   15.996   16.782   9.5501   65.862   15.113   43.138   12.658 22.72397 19.71359 
1 1 1   -4   15   12 o   87.468   9.0441   59.793   11.858   39.042   14.369  104.099   20.996   65.383   13.818  109.553   11.673 -44.17002 18.08816 
1 1 1   -4   15   13 o   33.557   6.4161   7.6196   2.9826   6.0438   3.2867   14.972   7.0994   26.358   7.3292   40.757   10.533 -14.39869 12.83211 
1 1 1   -4   15   14 o   71.734   7.4687   43.612   8.7964   0.0000   0.0000   43.612   8.7964  ?   ?    71.734   7.4687      ?      ? 
1 1 1   -4   15   15 o  109.772   6.3276  101.230   11.404   0.0000   0.0000  101.230   11.404  ?   ?   109.772   6.3276      ?      ? 
1 1 1   -4   15   16 o   70.164   6.1539   41.551   7.0894   41.551   7.0894   0.0000   0.0000   70.164   6.1539  ?   ?       ?      ? 
1 1 1   -4   15   17 o  139.777   4.2625  162.779   9.7823   0.0000   0.0000  162.779   9.7823  ?   ?   139.777   4.2625      ?      ? 
1 1 1   -4   15   18 o   29.695   6.7943   8.1033   3.7901   9.6094   4.4516   4.1345   7.2263   32.584   8.2984   26.806   10.760 5.777639 13.58864 
1 1 1   -4   15   19 o   38.914   7.1118   14.471   4.4916   15.505   5.5708   12.551   7.5933   41.356   8.4887   36.473   11.413 4.883186 14.22358 
1 1 1   -4   16    1 o  165.576   4.0856  225.200   10.799  232.847   17.579  220.566   13.686  167.690   6.3848  163.462   5.0993 4.227661 8.171200 
1 1 1   -4   16    2 o   50.658   6.8081   21.269   5.6626   0.0000   0.0000   21.269   5.6626  ?   ?    50.658   6.8081      ?      ? 
1 1 1   -4   16    3 o  245.214   6.4751  497.853   26.070  497.853   26.070   0.0000   0.0000  245.214   6.4751  ?   ?       ?      ? 
1 1 1   -4   16    4 o   81.878   6.0225   51.799   6.6678   48.916   7.4463   63.463   14.978   76.894   5.8981   86.862   10.502 -9.967972 12.04509 
1 1 1   -4   16    5 o  149.262   5.3482  183.664   11.663  181.587   13.641  189.307   22.487  148.166   5.6073  150.358   9.1089 -2.192337 10.69638 
1 1 1   -4   16    6 o   59.755   6.6130   28.362   5.1174   27.009   5.7035   33.950   11.590   57.117   6.0819   62.394   11.745 -5.276512 13.22605 
1 1 1   -4   16    7 f   95.637   7.7461   78.705   12.007   67.148   17.399   89.214   16.592   88.530   11.970  102.745   9.8353 -14.21506 15.49221 
1 1 1   -4   16    8 o   36.871   9.3796   9.4587   8.2634  -8.6007   15.119   17.152   9.8678   29.800   13.659   43.941   12.859 -14.14083 18.75916 
1 1 1   -4   16    9 o   36.279   9.3386  -0.6756   7.2430   25.146   15.073  -8.4281   8.2591   52.232   16.037   20.326   9.5743 31.90588 18.67728 
1 1 1   -4   16   10 o  122.935   6.8873  126.184   13.022  138.375   23.246  120.610   15.720  126.352   11.206  119.517   8.0108 6.835205 13.77453 
1 1 1   -4   16   11 o   26.935   8.4481  -0.9119   6.7923  -6.4805   13.543   0.9597   7.8512   28.446   12.996   25.423   10.797 3.022333 16.89627 
1 1 1   -4   16   12 o   88.708   9.3338   67.375   13.594   0.0000   0.0000   67.375   13.594  ?   ?    88.708   9.3338      ?      ? 
1 1 1   -4   16   13 o   44.101   10.444   15.737   8.0716   24.937   15.826   12.502   9.3838   50.517   16.546   37.686   12.751 12.83065 20.88880 
1 1 1   -4   16   14 o  128.886   6.5650  136.414   10.609  154.650   25.672  132.659   11.650  131.838   11.860  125.934   5.6343 5.903748 13.13009 
1 1 1   -4   16   15 o   52.374   6.4292   23.206   5.5286   23.206   5.5286   0.0000   0.0000   52.374   6.4292  ?   ?       ?      ? 
1 1 1   -4   16   16 o   88.894   4.5687   67.079   6.5647   66.611   8.5587   67.747   10.231   88.784   5.8713   89.004   7.0015 -0.2198563 9.137459 
1 1 1   -4   16   18 o   29.112   6.1066   8.3985   3.7506   12.144   4.2807  -3.9766   7.7815   36.922   7.3200   21.302   9.7766 15.62039 12.21326 
1 1 1   -4   17    1 o   84.487   4.5339   58.670   6.0618   61.407   10.110   57.133   7.5745   85.895   7.1685   83.079   5.5530 2.815628 9.067701 
1 1 1   -4   17    2 o   57.207   5.6515   24.274   4.8706   17.570   5.8146   40.044   8.9172   45.181   8.1376   69.233   7.8447 -24.05204 11.30310 
1 1 1   -4   17    3 o   74.903   4.6806   46.703   5.6685   46.624   8.8104   46.759   7.4046   74.760   7.1777   75.047   6.0094 -0.2873840 9.361262 
1 1 1   -4   17    4 o  173.330   6.4023  228.568   11.520  221.799   12.161  287.780   35.966  163.807   4.5215  182.853   11.980 -19.04651 12.80461 
1 1 1   -4   17    5 o  113.966   5.0545  104.146   7.5185  101.400   8.3444  115.993   17.332  110.728   4.5899  117.203   9.0070 -6.475174 10.10905 
1 1 1   -4   17    6 o   82.386   8.4999   55.308   10.355   66.864   20.201   51.190   12.059   87.083   14.128   77.688   9.4543 9.394615 16.99990 
1 1 1   -4   17    7 o  108.575   7.3659  100.503   12.288  107.103   21.804   97.432   14.875  110.168   12.054  106.982   8.4688 3.186195 14.73186 
1 1 1   -4   17    8 o   42.725   10.364   11.043   7.9274   27.033   16.344   6.1245   9.0650   53.864   16.726   31.586   12.243 22.27868 20.72788 
1 1 1   -4   17    9 o   27.624   12.951 -12.1209   14.810 -12.1209   14.810   0.0000   0.0000   27.624   12.951  ?   ?       ?      ? 
1 1 1   -4   17   10 o  143.609   6.6341  175.945   15.570  166.587   20.846  187.753   23.416  139.500   9.1013  147.719   9.6545 -8.218597 13.26812 
1 1 1   -4   17   11 o   50.437   12.753   23.674   10.567   0.0000   0.0000   23.674   10.567  ?   ?    50.437   12.753      ?      ? 
1 1 1   -4   17   12 o  126.695   6.9234  138.559   14.354  128.454   19.361  150.891   21.388  121.669   9.6919  131.722   9.8895 -10.05251 13.84689 
1 1 1   -4   17   13 o   54.779   8.8617   5.8479   7.9689   71.664   20.803  -5.4713   8.6270   87.436   14.491   22.123   10.205 65.31263 17.72337 
1 1 1   -4   17   14 f   54.363   10.695   25.902   8.9109   38.115   17.815   21.826   10.291   60.803   17.119   47.923   12.826 12.88034 21.39031 
1 1 1   -4   17   15 o   93.933   7.9001   70.567   8.2087   94.840   23.706   67.261   8.7500   98.720   14.626   89.146   5.9782 9.574051 15.80027 
1 1 1   -4   17   16 o   56.360   9.8383   34.817   8.1310   22.238   18.932   37.663   9.0037   46.971   17.822   65.750   8.3404 -18.77941 19.67669 
1 1 1   -4   18    1 o   59.180   5.4585   29.395   5.2755   25.513   7.1635   33.994   7.7982   54.890   7.9486   63.470   7.4832 -8.579433 10.91690 
1 1 1   -4   18    2 o   20.369   8.2052   1.7486   4.2177   1.7486   4.2177   0.0000   0.0000   20.369   8.2052  ?   ?       ?      ? 
1 1 1   -4   18    3 o   86.332   8.4992   76.498   9.5244   45.829   17.347   89.734   11.396   69.327   15.615  103.337   6.7166 -34.01072 16.99849 
1 1 1   -4   18    4 o   78.111   10.194   52.451   13.073   0.0000   0.0000   52.451   13.073  ?   ?    78.111   10.194      ?      ? 
1 1 1   -4   18    5 o   90.089   6.4558   58.486   7.7338   52.133   8.5163   88.368   18.470   78.987   6.5669  101.191   11.117 -22.20484 12.91160 
1 1 1   -4   18    6 o   64.311   9.4876   35.494   12.350  -3.0337   16.978   78.782   17.997   33.725   15.055   94.897   11.551 -61.17212 18.97512 
1 1 1   -4   18    7 o   67.141   10.072   45.108   10.792   27.965   17.134   56.381   13.894   53.771   17.184   80.511   10.510 -26.74018 20.14313 
1 1 1   -4   18    8 o   93.505   12.682   77.446   19.470   77.446   19.470   0.0000   0.0000   93.505   12.682  ?   ?       ?      ? 
1 1 1   -4   18    9 o   50.179   9.9626   25.864   9.3291   9.6261   16.275   33.810   11.385   39.484   16.043   60.875   11.817 -21.39040 19.92525 
1 1 1   -4   18   10 o   71.496   9.6963   48.609   10.415   44.293   17.966   50.794   12.783   66.801   16.482   76.191   10.218 -9.390198 19.39269 
1 1 1   -4   18   11 o  107.657   7.6570  103.033   13.254   96.575   20.484  107.684   17.384  103.883   12.010  111.431   9.5020 -7.547974 15.31400 
1 1 1   -4   18   12 o   26.618   8.5692  -2.5258   7.4026 -12.4527   15.755   0.2865   8.3859   27.938   13.179   25.299   10.956 2.639065 17.13840 
1 1 1   -4   18   13 o   87.443   9.0228   71.116   11.737   70.842   20.434   71.251   14.338   84.936   15.211   89.949   9.7087 -5.012802 18.04568 
1 1 1   -4   18   14 o   54.051   18.300   31.071   19.329   31.071   19.329   0.0000   0.0000   54.051   18.300  ?   ?       ?      ? 
1 1 1   -4   18   15 o   92.726   9.0978   67.268   11.159  102.470   26.606   59.753   12.293  102.616   15.792   82.837   9.0385 19.77845 18.19559 
1 1 1   -4   19    1 o  124.283   4.2870  127.852   8.2155  133.604   14.463  125.111   9.9823  125.923   6.9955  122.642   4.9574 3.281540 8.573936 
1 1 1   -4   19    2 o  180.324   5.2243  268.214   12.300  285.770   27.973  264.005   13.696  182.360   9.3426  178.287   4.6787 4.073013 10.44864 
1 1 1   -4   19    3 o  106.430   5.6344   94.543   9.8459   0.0000   0.0000   94.543   9.8459  ?   ?   106.430   5.6344      ?      ? 
1 1 1   -4   19    4 o   47.825   7.8283   21.030   5.6279   22.151   6.5986   18.039   10.780   51.166   7.8548   44.484   13.544 6.681557 15.65665 
1 1 1   -4   19    5 o   50.343   7.6212   25.017   6.1972   32.921   7.9116   12.467   9.9690   62.390   7.7234   38.296   13.141 24.09483 15.24231 
1 1 1   -4   19    6 o   45.854   10.095   20.895   9.7139  -1.3664   18.392   29.508   11.440   35.317   15.724   56.392   12.665 -21.07442 20.19037 
1 1 1   -4   19    7 o  106.024   7.9414   95.954   12.382  109.097   23.970   91.171   14.461  109.091   13.382  102.958   8.5544 6.132774 15.88286 
1 1 1   -4   19    8 o   40.601   10.259   14.522   8.6616   3.7905   17.467   18.022   9.9744   37.063   15.931   44.138   12.931 -7.074978 20.51839 
1 1 1   -4   19    9 o   51.344   10.404   27.575   9.7888   12.742   17.739   34.070   11.738   41.982   16.857   60.707   12.200 -18.72458 20.80823 
1 1 1   -4   19   10 o   68.340   10.556   48.187   11.009   37.615   19.672   53.007   13.283   59.413   18.334   77.268   10.470 -17.85501 21.11296 
1 1 1   -4   19   11 o  115.093   7.6846  119.274   14.333  109.644   21.418  127.085   19.288  109.959   11.863  120.227   9.7712 -10.26805 15.36928 
1 1 1   -4   19   12 o   47.147   11.213   21.584   9.4622   23.379   18.878   20.982   10.935   47.991   17.884   46.304   13.532 1.687607 22.42651 
1 1 1   -4   19   13 o   75.006   10.603   59.483   12.123   45.575   20.166   67.353   15.170   63.859   18.295   86.154   10.724 -22.29538 21.20661 
1 1 1   -4   19   14 o   84.399   10.186   73.136   12.868   57.594   20.686   82.949   16.436   73.007   17.487   95.791   10.450 -22.78396 20.37183 
1 1 1   -4   20    1 o   97.594   7.3721   80.944   11.813   80.944   11.813   0.0000   0.0000   97.594   7.3721  ?   ?       ?      ? 
1 1 1   -4   20    2 o   56.629   5.8561   28.734   5.0527   23.914   7.9929   31.942   6.5210   51.695   9.7751   61.562   6.4515 -9.866962 11.71216 
1 1 1   -4   20    3 o   45.765   5.9545   18.677   4.0955   16.910   7.0158   19.590   5.0441   43.274   10.064   48.257   6.3663 -4.982342 11.90895 
1 1 1   -4   20    4 o   89.831   8.1623   68.821   12.039   68.821   12.039   0.0000   0.0000   89.831   8.1623  ?   ?       ?      ? 
1 1 1   -4   20    5 o   60.440   7.6194   31.712   6.9858   30.039   8.5241   35.133   12.191   59.142   8.7784   61.737   12.456 -2.595169 15.23888 
1 1 1   -4   20    6 o   45.070   11.196   18.639   9.4104   15.787   20.086   19.441   10.652   44.780   17.953   45.359   13.384 -0.5789337 22.39285 
1 1 1   -4   20    7 o   54.841   11.345   30.946   10.263   26.584   20.833   32.344   11.794   51.160   18.840   58.521   12.644 -7.361595 22.68920 
1 1 1   -4   20    8 o   40.762   10.841   13.812   8.7358   12.455   19.282   14.162   9.7991   42.158   17.333   39.367   13.025 2.791134 21.68168 
1 1 1   -4   20    9 o   90.053   9.6687   71.462   14.296   0.0000   0.0000   71.462   14.296  ?   ?    90.053   9.6687      ?      ? 
1 1 1   -4   20   10 o   24.885   8.4378  -7.7254   7.6547 -25.7119   19.730  -4.5384   8.3053   27.797   13.527   21.972   10.090 5.824921 16.87554 
1 1 1   -4   20   11 o   64.943   11.088   44.961   11.275   38.738   21.021   47.474   13.360   57.980   19.072   71.906   11.316 -13.92683 22.17672 
1 1 1   -4   20   12 o   32.748   9.9355   4.2577   8.9753 -11.5669   20.331   8.0882   10.003   32.269   15.144   33.227   12.866 -0.9578476 19.87107 
1 1 1   -4   21    1 o   61.562   8.2953   35.034   7.7804   35.685   9.6380   33.817   13.183   63.965   9.1771   59.160   13.821 4.805046 16.59056 
1 1 1   -4   21    2 o  113.186   4.8061  109.349   8.7459  105.463   13.686  112.031   11.370  111.070   7.5048  115.302   6.0062 -4.232445 9.612297 
1 1 1   -4   21    3 o   88.336   5.0589   63.303   7.1554   48.993   9.0993   86.490   11.583   75.799   7.3114  100.872   6.9936 -25.07275 10.11771 
1 1 1   -4   21    4 o   73.776   5.0559   43.727   5.5353   52.609   10.741   40.516   6.4591   78.100   8.3764   69.453   5.6643 8.647217 10.11178 
1 1 1   -4   21    5 o   29.730   8.0905   0.7956   6.2171  -7.5958   7.8994   14.453   10.078   19.806   9.3395   39.655   13.214 -19.84967 16.18106 
1 1 1   -4   21    6 f   34.831   16.017  -4.9562   21.025  -4.9562   21.025   0.0000   0.0000   34.831   16.017  ?   ?       ?      ? 
1 1 1   -4   21    7 o   47.926   12.492   16.915   9.6473   38.896   26.062   13.424   10.385   57.503   21.088   38.349   13.398 19.15381 24.98360 
1 1 1   -4   21    8 o   62.430   12.479   37.008   12.344   0.0000   0.0000   37.008   12.344  ?   ?    62.430   12.479      ?      ? 
1 1 1   -4   21    9 o   45.652   11.828   18.648   9.9081   23.236   22.751   17.574   11.007   48.570   19.226   42.735   13.785 5.835781 23.65673 
1 1 1   -4   21   10 o   76.197   11.482   65.537   13.738   42.031   23.162   78.293   17.063   59.799   20.033   92.596   11.224 -32.79682 22.96302 
1 1 1   -4   22    1 o  151.750   5.8563  194.113   14.591   0.0000   0.0000  194.113   14.591  ?   ?   151.750   5.8563      ?      ? 
1 1 1   -4   22    2 o   27.842   8.0414   6.8544   3.8818   0.0000   0.0000   6.8544   3.8818  ?   ?    27.842   8.0414      ?      ? 
1 1 1   -4   22    3 o   32.323   7.1000   4.8102   2.8584   18.401   9.1508   3.3408   3.0089   43.953   12.232   20.692   7.2125 23.26067 14.20006 
1 1 1   -4   22    4 o   67.060   11.285   37.190   6.1358   59.361   27.608   36.038   6.2932   68.881   21.791   65.239   5.8752 3.641907 22.56929 
1 1 1   -4   22    5 o   16.729   8.3184 -20.2984   8.9175 -20.2984   8.9175   0.0000   0.0000   16.729   8.3184  ?   ?       ?      ? 
1 1 1   -4   22    6 f   28.681   8.2116   2.7638   6.6241   9.1744   8.4820  -7.2591   10.606   33.396   12.063   23.966   11.145 9.430182 16.42312 
1 1 1   -4   22    7 o   29.464   9.9001  -4.9955   9.2133 -17.4109   25.662  -3.1584   9.8715   34.106   16.297   24.822   11.245 9.284702 19.80011 
1 1 1   -4   23    1 o   57.426   6.8656   28.284   5.4369   33.597   11.185   26.641   6.2213   59.164   11.927   55.688   6.8042 3.475784 13.73115 
1 1 1   -3    0    1 o   75.536   4.0105   47.659   6.9429   47.659   6.9429   47.659   6.9429   75.536   5.6717   75.536   5.6717 0.000000 0.000000 
1 1 1   -3    0    2 o  402.872   6.2420  1336.42   58.328  1336.42   58.328  1336.42   58.328  402.872   8.8275  402.872   8.8275 0.000000 0.000000 
1 1 1   -3    0    3 o  485.869   7.4491  1944.32   83.949  1944.32   83.949  1944.32   83.949  485.869   10.535  485.869   10.535 0.000000 0.000000 
1 1 1   -3    0    4 o   9.7204   4.4430  -0.0837   2.3496  -0.0837   2.3496  -0.0837   2.3496   9.7204   6.2833   9.7204   6.2833 0.000000 0.000000 
1 1 1   -3    0    5 o  165.177   5.2567  225.682   20.068  225.682   20.068  225.682   20.068  165.177   7.4341  165.177   7.4341 0.000000 0.000000 
1 1 1   -3    0    6 o  437.783   6.7287  1582.37   68.325  1582.37   68.325  1582.37   68.325  437.783   9.5158  437.783   9.5158 -0.000000 0.000000 
1 1 1   -3    0    7 o  132.822   3.5622  145.773   10.950  145.773   10.950  145.773   10.950  132.822   5.0377  132.822   5.0377 -0.000000 0.000000 
1 1 1   -3    0    8 o  204.483   3.7988  344.730   18.008  344.730   18.008  344.730   18.008  204.483   5.3722  204.483   5.3722 0.000000 0.000000 
1 1 1   -3    0    9 o  108.117   5.3111   97.864   13.185   97.864   13.185   97.864   13.185  108.117   7.5111  108.117   7.5111 -0.000000 0.000000 
1 1 1   -3    0   10 o  250.917   4.3220  519.048   25.147  519.048   25.147  519.048   25.147  250.917   6.1122  250.917   6.1122 0.000000 0.000000 
1 1 1   -3    0   11 o  158.402   3.7365  206.926   13.708  206.926   13.708  206.926   13.708  158.402   5.2843  158.402   5.2843 -0.000000 0.000000 
1 1 1   -3    0   12 o  196.117   3.5745  316.629   16.253  316.629   16.253  316.629   16.253  196.117   5.0551  196.117   5.0551 0.000000 0.000000 
1 1 1   -3    0   13 o  196.579   5.5232  319.432   25.120  319.432   25.120  319.432   25.120  196.579   7.8110  196.579   7.8110 0.000000 0.000000 
1 1 1   -3    0   14 o  260.276   4.2511  557.881   25.660  557.881   25.660  557.881   25.660  260.276   6.0120  260.276   6.0120 0.000000 0.000000 
1 1 1   -3    0   15 o  333.843   7.2966  922.529   56.439  922.529   56.439  922.529   56.439  333.843   10.319  333.843   10.319 -0.000000 0.000000 
1 1 1   -3    0   16 o  122.794   4.0101  124.800   11.378  124.800   11.378  124.800   11.378  122.794   5.6711  122.794   5.6711 0.000000 0.000000 
1 1 1   -3    0   17 o  164.026   5.5189  223.592   20.911  223.592   20.911  223.592   20.911  164.026   7.8050  164.026   7.8050 0.000000 0.000000 
1 1 1   -3    0   18 f  164.907   3.2731  224.258   12.510  224.258   12.510  224.258   12.510  164.907   4.6288  164.907   4.6288 0.000000 0.000000 
1 1 1   -3    0   19 o   58.100   5.3960   29.328   6.9313   29.328   6.9313   29.328   6.9313   58.100   7.6311   58.100   7.6311 0.000000 0.000000 
1 1 1   -3    0   20 o  107.195   4.1526   96.001   10.265   96.001   10.265   96.001   10.265  107.195   5.8726  107.195   5.8726 0.000000 0.000000 
1 1 1   -3    0   21 o  100.844   4.0373   85.008   9.3843   85.008   9.3843   85.008   9.3843  100.844   5.7097  100.844   5.7097 0.000000 0.000000 
1 1 1   -3    0   22 o   31.593   9.2936   11.985   6.8010   11.985   6.8010   11.985   6.8010   31.593   13.143   31.593   13.143 -0.000000 0.000000 
1 1 1   -3    0   23 o   18.609   7.5077   3.9304   5.0896   3.9304   5.0896   3.9304   5.0896   18.609   10.617   18.609   10.617 0.000000 0.000000 
1 1 1   -3    0   24 o   56.907   5.6746   28.742   7.0690   28.742   7.0690   28.742   7.0690   56.907   8.0251   56.907   8.0251 -0.000000 0.000000 
1 1 1   -3    0   25 o   59.560   5.8404   31.598   7.6335   31.598   7.6335   31.598   7.6335   59.560   8.2596   59.560   8.2596 0.000000 0.000000 
1 1 1   -3    1    1 o  297.019   4.9620  723.543   23.799  713.968   30.876  737.559   37.356  294.657   6.3821  299.380   7.5997 -4.722534 9.924002 
1 1 1   -3    1    2 o  560.242   8.5985  2590.69   79.085  2612.94  112.781  2569.16  110.929  562.596   12.210  557.888   12.110 4.707642 17.19699 
1 1 1   -3    1    3 o  254.535   4.0427  532.400   16.851  533.766   24.751  531.220   23.007  254.829   5.9157  254.242   5.5117 0.5874939 8.085450 
1 1 1   -3    1    4 o  168.445   4.9132  228.908   11.119  241.962   24.429  225.497   12.488  171.266   8.6873  165.624   4.5922 5.642609 9.826415 
1 1 1   -3    1    5 o  501.539   8.0086  2078.75   65.700  2061.58   88.977  2099.33   97.426  499.416   10.851  503.661   11.781 -4.245361 16.01716 
1 1 1   -3    1    6 o  155.315   4.2826  198.925   10.419  199.454   12.936  197.946   17.579  155.688   5.0605  154.941   6.9103 0.7472687 8.565128 
1 1 1   -3    1    7 o   23.346   4.8629   4.4828   2.0483   2.9695   2.8585   6.0800   2.9367   20.099   7.0285   26.592   6.7225 -6.493029 9.725825 
1 1 1   -3    1    8 o  223.029   3.8839  409.865   14.091  414.078   21.482  406.682   18.670  223.962   5.8419  222.096   5.1198 1.865692 7.767895 
1 1 1   -3    1    9 o   26.937   5.1566   6.4658   2.7655   10.361   3.4809  -0.2013   4.5540   34.855   6.3151   19.020   8.1536 15.83499 10.31318 
1 1 1   -3    1   10 o   83.498   4.7971   56.006   5.9084   61.215   11.385   54.087   6.9120   85.975   8.0653   81.021   5.1960 4.953484 9.594117 
1 1 1   -3    1   11 o  113.460   7.4419  106.221   13.863  106.221   13.863   0.0000   0.0000  113.460   7.4419  ?   ?       ?      ? 
1 1 1   -3    1   12 o  133.401   4.4687  147.132   9.5370  149.542   12.240  143.409   15.215  134.837   5.5289  131.965   7.0221 2.871521 8.937474 
1 1 1   -3    1   13 o  216.899   3.8298  386.988   13.623  385.794   18.811  388.304   19.756  216.558   5.2906  217.240   5.5390 -0.6818695 7.659658 
1 1 1   -3    1   14 o  151.969   3.9072  181.969   8.3109  175.042   9.4428  205.777   17.506  145.924   3.9412  158.014   6.7478 -12.08949 7.814496 
1 1 1   -3    1   15 o  131.707   4.7947  142.712   9.7564  144.154   16.998  142.004   11.914  132.098   7.8371  131.316   5.5261 0.7823944 9.589490 
1 1 1   -3    1   16 o   78.874   5.9826   49.209   6.7993   56.332   13.735   46.897   7.8254   82.342   10.160   75.406   6.3206 6.935287 11.96529 
1 1 1   -3    1   17 o   82.941   4.2908   56.847   5.8424   56.294   8.1874   57.420   8.3396   82.533   6.0420   83.349   6.0941 -0.8162842 8.581584 
1 1 1   -3    1   18 o  177.305   3.6743  258.765   10.545  255.232   13.760  263.794   16.415  175.920   4.7640  178.691   5.5951 -2.770752 7.348543 
1 1 1   -3    1   19 o  122.890   3.9350  125.128   7.9389  125.707   11.314  124.565   11.142  123.164   5.5950  122.615   5.5347 0.5486908 7.869979 
1 1 1   -3    1   20 o  233.886   5.7509  459.011   19.410  452.901   22.559  476.430   38.088  232.773   5.9028  235.000   9.8716 -2.227371 11.50174 
1 1 1   -3    1   21 o  101.570   5.1672   88.004   8.1920   84.084   13.738   90.167   10.205   99.332   8.4233  103.809   5.9875 -4.476486 10.33447 
1 1 1   -3    1   22 o   21.934   6.0502   2.2385   3.2741  -0.1975   4.5839   4.7755   4.6781   18.804   8.1219   25.063   8.9697 -6.258425 12.10043 
1 1 1   -3    1   23 o   40.683   9.1106   14.926   5.9341   14.926   5.9341   0.0000   0.0000   40.683   9.1106  ?   ?       ?      ? 
1 1 1   -3    1   24 o  115.275   4.2396  112.199   8.0240  112.174   11.381  112.225   11.315  115.252   6.0144  115.298   5.9769 -0.4636383E-01 8.479177 
1 1 1   -3    1   25 o   92.165   4.8472   67.729   6.9445   89.677   12.510   57.953   8.3491  101.805   7.4841   82.524   6.1620 19.28172 9.694461 
1 1 1   -3    2    1 f  224.115   3.8182  412.028   13.847  408.558   18.071  416.962   21.549  222.993   4.9357  225.238   5.8270 -2.244629 7.636476 
1 1 1   -3    2    2 o  305.987   6.3033  763.712   28.026  785.768   54.573  755.812   32.662  308.770   10.765  303.203   6.5610 5.567139 12.60657 
1 1 1   -3    2    3 o  196.184   5.3563  316.397   17.253   0.0000   0.0000  316.397   17.253  ?   ?   196.184   5.3563      ?      ? 
1 1 1   -3    2    4 o  192.337   3.7242  303.150   11.553  309.893   18.216  298.613   14.943  194.089   5.7162  190.584   4.7754 3.505402 7.448458 
1 1 1   -3    2    5 o   37.397   4.5102   11.614   2.6744   9.1397   3.6200   14.589   3.9685   32.691   6.9579   42.103   5.7407 -9.412434 9.020449 
1 1 1   -3    2    6 o  240.598   4.0733  476.227   16.029  481.883   23.796  471.530   21.687  241.874   5.9921  239.322   5.5193 2.551636 8.146614 
1 1 1   -3    2    7 o  102.832   3.6263   86.791   6.0761   84.152   8.0567   90.272   9.2526  101.050   4.8561  104.614   5.3868 -3.563721 7.252544 
1 1 1   -3    2    8 o  177.158   5.0833  254.066   11.741  250.312   13.054  269.955   26.855  174.295   4.5618  180.022   9.0856 -5.727493 10.16654 
1 1 1   -3    2    9 o   98.101   3.7301   78.380   5.8907   74.362   7.5347   84.695   9.4473   94.955   4.8329  101.248   5.6831 -6.292915 7.460207 
1 1 1   -3    2   10 o  233.971   4.4167  444.330   15.745  471.318   28.493  432.466   18.892  238.795   7.2674  229.148   5.0213 9.647736 8.833365 
1 1 1   -3    2   11 o  222.884   4.9431  408.696   16.484  411.994   30.438  407.327   19.609  223.314   8.3015  222.454   5.3687 0.8596649 9.886226 
1 1 1   -3    2   12 o  124.277   3.6803  126.808   7.4774  124.767   10.081  129.305   11.149  123.176   4.9845  125.377   5.4161 -2.201019 7.360669 
1 1 1   -3    2   13 o  174.147   5.4804  249.552   15.670  249.552   15.670   0.0000   0.0000  174.147   5.4804  ?   ?       ?      ? 
1 1 1   -3    2   14 o  177.943   4.9781  257.755   12.418  254.786   14.205  267.378   25.573  175.989   4.9159  179.896   8.6580 -3.906860 9.956242 
1 1 1   -3    2   15 o   82.753   4.4144   55.266   5.9184   63.783   9.3447   49.561   7.6477   87.954   6.4711   77.553   6.0061 10.40018 8.828802 
1 1 1   -3    2   16 o   17.089   5.4122  -3.1102   3.3117  -7.0337   4.8440   0.3331   4.5380   14.577   6.9959   19.601   8.2599 -5.024651 10.82447 
1 1 1   -3    2   17 o  143.088   4.0484  158.968   8.2222  149.842   9.3694  189.541   17.148  134.882   4.2308  151.293   6.9035 -16.41072 8.096719 
1 1 1   -3    2   18 o  257.242   4.6655  547.956   19.682  543.924   27.143  552.427   28.582  256.296   6.4502  258.188   6.7425 -1.892731 9.330939 
1 1 1   -3    2   19 o  120.391   3.9194  118.882   7.5791  126.240   12.196  114.252   9.6741  123.287   6.0248  117.496   5.0147 5.791054 7.838768 
1 1 1   -3    2   20 o  152.870   3.9076  194.901   9.8077  195.058   13.882  194.745   13.858  152.930   5.5287  152.810   5.5236 0.1206665 7.815156 
1 1 1   -3    2   21 o   65.699   5.5192   36.362   5.8107   26.650   7.8717   47.991   8.6136   55.898   8.5770   75.500   6.9487 -19.60193 11.03849 
1 1 1   -3    2   22 o   52.474   5.2630   23.353   4.5250   25.515   6.5368   21.363   6.2703   54.846   7.2591   50.102   7.6224 4.743340 10.52594 
1 1 1   -3    2   23 o   26.653   6.6585   5.6319   3.6310   5.5105   5.0110   5.7661   5.2688   26.358   9.2993   26.947   9.5325 -0.5890713 13.31709 
1 1 1   -3    2   24 o   89.844   6.3482   63.314   7.6127   58.602   8.4478   83.676   17.560   83.256   6.1800   96.432   11.091 -13.17587 12.69648 
1 1 1   -3    2   25 o   39.605   10.223   14.720   6.6927   0.0000   0.0000   14.720   6.6927  ?   ?    39.605   10.223      ?      ? 
1 1 1   -3    3    1 o  323.019   7.6690  858.776   40.673   0.0000   0.0000  858.776   40.673  ?   ?   323.019   7.6690      ?      ? 
1 1 1   -3    3    2 o  497.139   11.849  2044.95   96.717   0.0000   0.0000  2044.95   96.717  ?   ?   497.139   11.849      ?      ? 
1 1 1   -3    3    3 o  277.789   5.9949  630.603   24.989  650.876   46.176  622.206   29.717  280.661   10.021  274.917   6.5837 5.743958 11.98984 
1 1 1   -3    3    4 o  377.853   7.1503  1182.59   42.273  1168.32   71.347  1190.31   52.477  375.735   11.565  379.972   8.4115 -4.237030 14.30068 
1 1 1   -3    3    5 o  168.690   3.5194  232.367   9.5379  242.690   15.291  225.792   12.203  171.696   5.4241  165.685   4.4858 6.011490 7.038744 
1 1 1   -3    3    6 o  277.023   4.4624  633.575   20.285  633.245   28.212  633.927   29.188  276.974   6.2039  277.071   6.4161 -0.9637451E-01 8.924894 
1 1 1   -3    3    7 o  134.718   5.1746  149.510   11.446  149.510   11.446   0.0000   0.0000  134.718   5.1746  ?   ?       ?      ? 
1 1 1   -3    3    8 o  111.646   3.6693  102.223   6.6522   99.083   8.7227  106.587   10.284  109.642   4.8455  113.651   5.5114 -4.009254 7.338556 
1 1 1   -3    3    9 o  102.246   3.6444   86.110   6.1163   85.567   8.5367   86.683   8.7674  101.919   5.1015  102.573   5.2059 -0.6548080 7.288852 
1 1 1   -3    3   10 o  247.593   4.3694  505.612   17.720  495.145   25.816  514.938   24.367  245.134   6.4143  250.052   5.9351 -4.918335 8.738870 
1 1 1   -3    3   11 o  166.665   3.7615  228.112   10.212  225.169   13.572  231.952   15.503  165.451   4.9961  167.879   5.6244 -2.428665 7.522988 
1 1 1   -3    3   12 o  140.225   3.7573  161.502   8.6109  164.326   12.856  159.204   11.597  141.322   5.5406  139.127   5.0766 2.194977 7.514671 
1 1 1   -3    3   13 o  250.553   4.2458  516.967   17.456  520.180   24.307  513.546   25.084  251.371   5.8894  249.736   6.1175 1.635696 8.491653 
1 1 1   -3    3   14 o  100.562   3.9175   83.013   6.4362   81.141   8.6387   85.349   9.6492   99.301   5.2985  101.822   5.7718 -2.520271 7.835073 
1 1 1   -3    3   15 o  104.982   5.4048   86.499   8.0262   82.394   9.1488  100.213   16.723  100.008   5.5717  109.956   9.2630 -9.947838 10.80962 
1 1 1   -3    3   16 o  174.127   3.8298  249.985   10.937  248.851   15.097  251.238   15.866  173.729   5.2927  174.525   5.5368 -0.7954102 7.659561 
1 1 1   -3    3   17 o  287.804   6.7303  678.582   25.864  713.545   57.066  669.543   29.015  291.030   11.943  284.578   6.2098 6.451843 13.46060 
1 1 1   -3    3   18 o  154.211   3.3401  195.678   8.3338  193.026   10.863  199.471   12.993  153.009   4.3240  155.413   5.0919 -2.404114 6.680147 
1 1 1   -3    3   19 f  262.155   6.4756  577.497   27.207  567.620   34.769  593.096   43.695  260.038   8.1437  264.273   10.070 -4.235413 12.95113 
1 1 1   -3    3   20 o   53.407   5.1960   23.939   4.5335   27.353   6.5708   20.836   6.2630   57.092   7.0099   49.721   7.6718 7.370090 10.39208 
1 1 1   -3    3   21 o   58.712   5.0741   29.025   4.8835   26.896   6.8361   31.243   6.9787   56.473   7.3727   60.951   6.9735 -4.477921 10.14825 
1 1 1   -3    3   22 o   94.003   5.5215   76.856   8.0552   69.364   13.424   81.071   10.070   89.753   9.1095   98.254   6.2420 -8.501213 11.04295 
1 1 1   -3    3   23 o   77.344   4.6798   48.876   5.8184   59.842   9.4867   42.263   7.3666   83.956   6.8822   70.731   6.3434 13.22521 9.359626 
1 1 1   -3    3   24 o   76.753   4.8176   50.031   6.0595   54.410   8.8382   46.146   8.3238   79.945   6.7334   73.562   6.8918 6.383629 9.635121 
1 1 1   -3    4    1 o  605.709   12.151  3073.52  118.977  3016.73  184.141  3114.23  155.885  599.921   18.695  611.496   15.526 -11.57465 24.30145 
1 1 1   -3    4    2 o  315.283   5.4028  817.870   27.919  805.273   38.240  832.250   40.856  312.712   7.4479  317.855   7.8287 -5.143127 10.80551 
1 1 1   -3    4    3 o  330.570   5.4246  900.888   29.211  901.877   38.964  899.620   44.141  330.862   7.1726  330.279   8.1399 0.5830688 10.84917 
1 1 1   -3    4    4 o  283.502   4.5111  662.623   20.985  668.217   29.232  656.674   30.143  284.760   6.2523  282.245   6.5046 2.514282 9.022243 
1 1 1   -3    4    5 o  119.725   4.6360  117.170   8.2693  120.675   15.461  115.765   9.7868  120.857   7.7914  118.593   5.0263 2.264137 9.271976 
1 1 1   -3    4    6 o  130.268   3.6511  138.986   7.6734  135.423   9.9091  144.324   12.128  128.236   4.7063  132.299   5.5832 -4.062958 7.302159 
1 1 1   -3    4    7 o   59.226   3.8650   28.946   3.7577   28.823   5.2573   29.075   5.3729   59.100   5.4180   59.353   5.5135 -0.2529945 7.730002 
1 1 1   -3    4    8 o  113.573   4.0728  105.568   7.5525  117.159   11.439   96.610   10.056  119.031   5.8530  108.114   5.6651 10.91696 8.145649 
1 1 1   -3    4    9 o  161.507   4.2808  215.780   11.220  210.944   17.123  219.418   14.852  159.855   6.5242  163.159   5.5440 -3.304428 8.561598 
1 1 1   -3    4   10 f  115.040   3.7000  107.970   6.8678  104.149   8.8526  113.746   10.884  112.527   4.7916  117.554   5.6392 -5.026970 7.400006 
1 1 1   -3    4   11 o  202.224   3.9516  334.369   12.831  326.990   16.419  345.943   20.563  199.415   5.0147  205.033   6.1085 -5.617142 7.903234 
1 1 1   -3    4   12 o  270.318   5.3451  600.715   21.713  606.013   39.802  598.471   25.908  270.952   8.9469  269.684   5.8510 1.267731 10.69028 
1 1 1   -3    4   13 o  401.375   7.6873  1341.10   48.774  1357.57   61.425  1313.00   80.239  405.257   9.2316  397.494   12.295 7.762207 15.37464 
1 1 1   -3    4   14 o  428.607   8.3721  1529.21   57.044  1533.62   72.251  1521.91   92.948  430.128   10.231  427.085   13.255 3.042389 16.74424 
1 1 1   -3    4   15 o   98.332   4.6278   80.128   7.4372   75.022   10.820   84.700   10.239   95.321   6.9137  101.343   6.1537 -6.022339 9.255676 
1 1 1   -3    4   16 o  144.561   3.4804  171.698   8.1679  176.280   12.601  168.377   10.726  146.176   5.2503  142.947   4.5703 3.228592 6.960861 
1 1 1   -3    4   17 o  124.948   5.0938  123.892   8.3470  120.337   9.2702  139.123   19.187  120.801   4.6739  129.096   9.0523 -8.294861 10.18768 
1 1 1   -3    4   18 o  111.168   5.5330   97.151   8.4322   92.743   9.4865  113.741   18.404  105.912   5.4553  116.423   9.6279 -10.51121 11.06606 
1 1 1   -3    4   19 o   54.021   7.3458   24.415   6.5154   0.0000   0.0000   24.415   6.5154  ?   ?    54.021   7.3458      ?      ? 
1 1 1   -3    4   20 o  111.716   4.3061  102.443   7.8078   94.160   10.155  114.416   12.210  106.353   5.8158  117.080   6.3517 -10.72676 8.612113 
1 1 1   -3    4   21 o  151.384   4.0923  190.749   10.148  183.654   13.799  199.105   14.976  148.380   5.6642  154.388   5.9079 -6.007874 8.184536 
1 1 1   -3    4   22 o   77.963   6.4920   51.133   8.3101   0.0000   0.0000   51.133   8.3101  ?   ?    77.963   6.4920      ?      ? 
1 1 1   -3    4   23 o   93.326   5.7936   71.343   7.5909   68.080   8.6424   82.359   15.879   89.951   5.8518   96.701   10.001 -6.750381 11.58723 
1 1 1   -3    4   24 o   91.189   6.3196   73.235   8.3169   73.223   16.055   73.240   9.7232   89.653   10.907   92.726   6.3867 -3.073006 12.63915 
1 1 1   -3    5    1 o   88.298   4.6567   64.338   6.7288   57.873   9.4494   70.988   9.5838   83.778   6.8697   92.819   6.2887 -9.040985 9.313478 
1 1 1   -3    5    2 o  201.598   3.8026  334.526   12.564  333.550   17.249  335.628   18.338  201.302   5.2190  201.894   5.5320 -0.5928650 7.605291 
1 1 1   -3    5    3 o  154.274   3.5176  193.963   8.5722  202.594   14.360  189.184   10.685  156.870   5.5753  151.677   4.2906 5.192734 7.035119 
1 1 1   -3    5    4 o   83.621   3.7706   57.598   5.1759   58.764   7.3980   56.480   7.2442   84.449   5.3355   82.792   5.3292 1.656944 7.541111 
1 1 1   -3    5    5 o   99.444   3.6738   80.940   5.9378   85.276   9.1645   77.803   7.7954  101.702   5.4883   97.187   4.8853 4.515152 7.347622 
1 1 1   -3    5    6 o   79.116   5.5737   48.880   6.8864   61.923   12.229   42.823   8.3334   86.309   8.6294   71.923   7.0570 14.38669 11.14750 
1 1 1   -3    5    7 o  104.583   3.6365   90.212   6.2435   90.135   8.7577   90.291   8.9034  104.541   5.1023  104.624   5.1830 -0.8280182E-01 7.273025 
1 1 1   -3    5    8 o   44.394   4.9569   15.757   3.5052   18.384   5.8644   14.297   4.3721   47.159   7.5739   41.628   6.3968 5.530392 9.913791 
1 1 1   -3    5    9 f  184.460   5.2347  274.068   12.458  270.070   13.805  291.622   28.926  181.199   4.6401  187.720   9.3850 -6.521118 10.46940 
1 1 1   -3    5   10 o   39.593   4.8027   13.132   3.0535   13.516   4.2619   12.727   4.3768   40.505   6.4085   38.681   7.1552 1.824444 9.605488 
1 1 1   -3    5   11 o  141.066   3.6278  162.218   8.1488  157.930   10.270  169.505   13.389  138.602   4.5130  143.531   5.6814 -4.929337 7.255697 
1 1 1   -3    5   12 o  357.913   6.8795  1063.13   39.037  1074.20   49.333  1044.59   63.845  360.763   8.3286  355.063   10.952 5.699585 13.75893 
1 1 1   -3    5   13 o  312.469   5.1693  804.989   26.501  811.225   38.268  799.243   36.736  313.607   7.4321  311.331   7.1867 2.276733 10.33852 
1 1 1   -3    5   14 o  138.239   4.2956  157.650   9.7385  151.071   13.893  164.006   13.655  135.385   6.2501  141.093   5.8944 -5.707932 8.591163 
1 1 1   -3    5   15 o  154.062   3.6347  194.774   9.0674  199.303   14.111  191.589   11.834  155.546   5.5253  152.577   4.7239 2.969635 7.269458 
1 1 1   -3    5   16 o  267.926   4.5591  593.947   20.054  588.005   28.442  599.821   28.280  266.577   6.4982  269.275   6.3966 -2.697906 9.118260 
1 1 1   -3    5   17 o   88.586   4.3117   61.668   5.9780   54.908   7.2633   75.861   10.525   81.518   5.4268   95.654   6.7016 -14.13618 8.623317 
1 1 1   -3    5   18 o  235.504   5.7582  456.339   18.709  473.523   39.339  451.315   21.269  237.372   10.094  233.635   5.5445 3.736893 11.51641 
1 1 1   -3    5   19 o  247.970   7.2853  500.520   21.018  490.485   22.695  561.005   55.717  242.956   5.6893  252.984   13.414 -10.02750 14.57051 
1 1 1   -3    5   20 o  167.462   4.8835  228.208   11.184  222.357   12.630  249.464   24.073  163.685   4.6996  171.239   8.5621 -7.554260 9.767052 
1 1 1   -3    5   21 o   90.778   4.3011   68.168   6.3134   63.979   8.1462   74.469   9.9905   87.459   5.6730   94.097   6.4665 -6.637848 8.602283 
1 1 1   -3    5   22 o   86.135   4.5009   62.087   6.3385   58.087   8.5005   67.095   9.5127   83.078   6.2319   89.193   6.4958 -6.114655 9.001788 
1 1 1   -3    5   23 o   72.153   6.8089   44.305   8.0662   0.0000   0.0000   44.305   8.0662  ?   ?    72.153   6.8089      ?      ? 
1 1 1   -3    5   24 o  170.271   3.8408  242.271   10.527  236.650   13.544  250.848   16.731  168.156   4.9057  172.386   5.9111 -4.229141 7.681615 
1 1 1   -3    6    1 o  232.781   7.9343  448.483   30.325   0.0000   0.0000  448.483   30.325  ?   ?   232.781   7.9343      ?      ? 
1 1 1   -3    6    2 o  192.573   3.5877  305.657   11.321  307.866   16.566  303.722   15.507  193.200   5.2225  191.946   4.9204 1.254379 7.175323 
1 1 1   -3    6    3 o  283.350   4.7909  664.192   22.269  668.662   32.213  660.101   30.819  284.220   6.9031  282.480   6.6451 1.740143 9.581715 
1 1 1   -3    6    4 o  193.000   3.6199  306.643   11.405  305.115   15.316  308.544   17.088  192.494   4.8461  193.505   5.3785 -1.010834 7.239715 
1 1 1   -3    6    5 o  206.334   5.6478  342.413   13.828  337.596   14.995  369.782   35.746  202.424   4.5118  210.245   10.355 -7.821060 11.29554 
1 1 1   -3    6    6 o  243.851   4.2062  489.688   16.624  500.818   25.780  481.765   21.750  246.100   6.3801  241.602   5.4830 4.498520 8.412425 
1 1 1   -3    6    7 o  130.293   4.6035  139.292   8.9707  142.234   16.625  138.083   10.655  131.109   7.7232  129.477   5.0121 1.632477 9.206958 
1 1 1   -3    6    8 o   69.189   3.9280   39.163   4.4394   36.824   5.9261   42.154   6.7017   66.859   5.3985   71.520   5.7072 -4.660927 7.855987 
1 1 1   -3    6    9 o  142.186   3.6449  166.372   8.5084  166.844   12.119  165.912   11.948  142.383   5.1842  141.989   5.1250 0.3942566 7.289830 
1 1 1   -3    6   10 o  484.854   7.4530  1943.05   59.323  1962.33   84.725  1924.50   83.090  487.197   10.592  482.511   10.488 4.686646 14.90598 
1 1 1   -3    6   11 o   90.261   3.8308   66.536   5.6289   63.564   7.4221   70.560   8.6363   87.914   5.1420   92.607   5.6799 -4.693169 7.661674 
1 1 1   -3    6   12 o  180.037   3.9331  261.881   10.904  253.182   13.187  280.692   19.391  175.468   4.5772  184.606   6.3975 -9.138809 7.866278 
1 1 1   -3    6   13 o  264.546   6.0713  569.990   22.041  593.171   46.814  563.388   24.984  267.503   10.659  261.589   5.8170 5.914001 12.14269 
1 1 1   -3    6   14 o   39.143   5.9633   13.092   3.7077   12.300   5.0026   14.057   5.5229   37.832   8.2834   40.454   8.5809 -2.622967 11.92668 
1 1 1   -3    6   15 o  232.808   5.7085  442.680   18.929  435.961   21.809  463.201   38.115  229.850   5.7790  235.766   9.8463 -5.916031 11.41698 
1 1 1   -3    6   16 o   88.662   4.1628   64.836   6.0538   67.290   8.8046   62.636   8.3373   90.246   5.9422   87.079   5.8314 3.166542 8.325530 
1 1 1   -3    6   17 o  161.587   4.5712  216.980   11.810  219.506   15.127  213.039   18.899  162.963   5.6536  160.211   7.1847 2.752518 9.142400 
1 1 1   -3    6   18 f  115.787   4.0325  110.111   7.5353  117.011   11.949  105.555   9.7092  118.675   6.1326  112.898   5.2379 5.777237 8.065035 
1 1 1   -3    6   19 o  153.614   4.0306  191.131   9.4323  181.810   11.269  212.945   17.239  147.982   4.6379  159.245   6.5933 -11.26309 8.061138 
1 1 1   -3    6   20 f  107.013   3.9673   95.014   6.8879   91.920   9.0080   99.369   10.688  105.048   5.2228  108.979   5.9733 -3.930878 7.934604 
1 1 1   -3    6   21 o  108.554   5.8218   94.128   8.5014   89.290   9.4957  113.666   19.084  103.241   5.6019  113.868   10.208 -10.62653 11.64369 
1 1 1   -3    6   22 o   70.029   6.2216   37.969   6.1733   33.958   6.9841   52.294   13.200   63.275   6.7227   76.783   10.471 -13.50769 12.44325 
1 1 1   -3    6   23 o   23.322   6.4657   3.0743   3.5843   2.0849   4.7193   4.4232   5.5101   21.371   8.6545   25.273   9.6085 -3.901621 12.93149 
1 1 1   -3    6   24 o   76.415   4.9317   49.511   6.1710   53.465   9.1396   46.199   8.3659   79.182   7.0301   73.649   6.9185 5.533401 9.863455 
1 1 1   -3    7    1 o  172.901   6.9210  213.675   10.532  207.885   10.908  293.444   40.485  158.943   4.1798  186.859   13.196 -27.91638 13.84205 
1 1 1   -3    7    2 o   27.203   5.1249   6.9946   2.9153   10.598   3.3479  -4.3078   5.9293   35.840   5.6893   18.566   8.5258 17.27461 10.24970 
1 1 1   -3    7    3 o  142.364   3.5785  167.044   8.3450  165.763   11.398  168.524   12.251  141.797   4.8958  142.931   5.2206 -1.134247 7.157061 
1 1 1   -3    7    4 o   82.955   6.1271   61.888   7.2658   68.164   8.6772   47.163   13.291   90.859   5.8167   75.052   10.786 15.80682 12.25411 
1 1 1   -3    7    5 o   36.731   7.0282   11.557   4.0841   11.557   4.0841   0.0000   0.0000   36.731   7.0282  ?   ?       ?      ? 
1 1 1   -3    7    6 o   80.041   3.7707   52.526   4.9287   50.531   6.5859   55.065   7.4308   78.333   5.1208   81.750   5.5362 -3.416939 7.541332 
1 1 1   -3    7    7 o  214.776   4.5718  380.742   15.443  379.707   25.836  381.317   19.263  214.400   7.3395  215.152   5.4532 -0.7519226 9.143644 
1 1 1   -3    7    8 o   64.148   5.3775   30.788   4.9297   40.595   10.374   27.928   5.6027   70.061   9.0185   58.235   5.8596 11.82591 10.75497 
1 1 1   -3    7    9 o  368.308   5.8925  1115.56   35.392  1146.46   53.556  1091.60   47.158  372.734   8.7512  363.882   7.8932 8.852509 11.78499 
1 1 1   -3    7   10 o  281.111   5.4654  653.430   24.551  659.839   31.396  643.343   39.389  283.035   6.7561  279.187   8.5929 3.847778 10.93078 
1 1 1   -3    7   11 o   58.595   8.2387   28.341   7.9261   0.0000   0.0000   28.341   7.9261  ?   ?    58.595   8.2387      ?      ? 
1 1 1   -3    7   12 o  267.473   4.6865  586.926   20.338  573.258   26.644  606.007   31.482  263.828   6.1510  271.118   7.0723 -7.290497 9.372967 
1 1 1   -3    7   13 o  351.683   6.6235  1031.38   36.485  1000.87   61.131  1048.26   45.471  347.128   10.726  356.238   7.7743 -9.110413 13.24702 
1 1 1   -3    7   14 o  263.991   6.5069  564.144   22.066  599.312   51.453  556.219   24.426  268.159   11.686  259.823   5.7259 8.336975 13.01372 
1 1 1   -3    7   15 o   72.440   4.5523   42.473   5.3514   50.095   8.3773   37.219   6.9555   77.800   6.5582   67.080   6.3153 10.72002 9.104591 
1 1 1   -3    7   16 o  135.675   4.2520  152.637   8.9045  153.239   10.891  151.423   15.465  136.266   4.8679  135.084   6.9729 1.182159 8.503982 
1 1 1   -3    7   17 f  212.254   4.2742  367.417   13.992  357.151   16.970  389.212   24.727  207.983   4.9697  216.525   6.9555 -8.542297 8.548458 
1 1 1   -3    7   18 o  120.867   3.9593  121.054   7.8271  118.938   10.576  123.617   11.638  119.752   5.3791  121.981   5.8110 -2.229073 7.918502 
1 1 1   -3    7   19 o  195.277   5.1663  319.383   15.063  321.220   27.826  318.621   17.915  194.795   8.7002  195.759   5.5738 -0.9635620 10.33252 
1 1 1   -3    7   20 o   71.359   4.5337   42.605   5.3054   41.828   7.2991   43.476   7.7248   70.697   6.2883   72.022   6.5326 -1.325104 9.067383 
1 1 1   -3    7   21 o  177.530   5.1763  263.769   12.951  260.873   14.878  272.829   26.315  176.915   5.1219  178.146   8.9969 -1.231354 10.35267 
1 1 1   -3    7   22 o  134.644   4.2390  150.893   9.2677  164.502   14.429  141.334   12.092  139.576   6.2961  129.711   5.6777 9.864609 8.478070 
1 1 1   -3    7   23 o   42.248   7.6318   10.132   5.1083   3.9229   5.7589   33.043   11.063   25.039   9.7436   59.457   11.749 -34.41843 15.26363 
1 1 1   -3    7   24 o  105.360   6.5671   94.732   9.2308  106.653   20.450   91.682   10.345  106.941   11.647  103.779   6.0711 3.162170 13.13413 
1 1 1   -3    8    1 o   80.912   4.8158   54.708   5.9603   55.631   7.2545   52.789   10.456   82.101   5.3817   79.722   7.9879 2.379425 9.631680 
1 1 1   -3    8    2 o  127.859   4.1234  134.184   7.2664  133.380   8.2629  136.929   15.263  127.260   3.9546  128.458   7.2367 -1.197594 8.246703 
1 1 1   -3    8    3 o  278.237   5.3414  639.054   24.401  639.054   24.401   0.0000   0.0000  278.237   5.3414  ?   ?       ?      ? 
1 1 1   -3    8    4 o  119.670   3.3784  113.616   6.0170  128.050   11.504  108.180   7.0596  124.646   5.6214  114.693   3.7489 9.952682 6.756779 
1 1 1   -3    8    5 o  224.610   3.8739  413.899   13.901  407.615   17.658  424.139   22.541  222.479   4.8342  226.741   6.0547 -4.262405 7.747827 
1 1 1   -3    8    6 o  146.956   4.3342  177.877   10.032  177.842   16.743  177.897   12.530  146.877   6.9427  147.035   5.1903 -0.1581421 8.668337 
1 1 1   -3    8    7 o  216.138   3.7324  383.265   12.899  379.143   16.426  389.897   20.834  214.688   4.6600  217.587   5.8317 -2.899063 7.464896 
1 1 1   -3    8    8 o  353.448   5.4334  1028.96   31.514  1047.46   45.467  1011.85   43.720  356.489   7.7680  350.406   7.5992 6.082428 10.86689 
1 1 1   -3    8    9 o  199.449   5.9982  312.997   13.510  349.878   37.438  307.475   14.486  205.516   11.095  193.383   4.5625 12.13290 11.99649 
1 1 1   -3    8   10 o   90.446   4.6967   67.206   6.5827   66.835   8.0612   67.950   11.404   90.124   5.4478   90.769   7.6523 -0.6454315 9.393413 
1 1 1   -3    8   11 o  266.891   6.6022  574.794   23.408  565.011   26.176  613.847   52.302  261.930   6.0866  271.851   11.718 -9.921631 13.20432 
1 1 1   -3    8   12 o  175.023   3.6762  250.467   10.320  244.543   13.176  259.871   16.599  172.409   4.6546  177.636   5.6914 -5.227463 7.352403 
1 1 1   -3    8   13 o  169.003   3.7785  235.016   10.438  232.485   14.080  238.105   15.554  168.019   5.1039  169.986   5.5731 -1.967392 7.557044 
1 1 1   -3    8   14 o  216.770   4.2850  384.644   14.844  373.526   18.812  402.990   24.165  212.794   5.3844  220.745   6.6674 -7.950500 8.570085 
1 1 1   -3    8   15 o   54.308   4.9300   24.479   4.3657   28.157   6.2428   20.959   6.1075   58.339   6.5175   50.277   7.3988 8.062504 9.859968 
1 1 1   -3    8   16 o   57.064   6.3013   29.047   5.4160   33.654   6.9889   22.122   8.5692   63.728   6.6794   50.400   10.687 13.32745 12.60265 
1 1 1   -3    8   17 o   85.975   4.4401   60.643   6.2027   66.577   9.6375   56.447   8.1042   89.474   6.5604   82.475   5.9848 6.998589 8.880104 
1 1 1   -3    8   18 o   22.443   5.8897   3.0190   3.1113   5.5259   4.0311  -0.6749   4.8933   25.810   8.3440   19.076   8.3145 6.733919 11.77935 
1 1 1   -3    8   19 o   69.186   4.7386   39.736   5.3494   45.207   8.1189   35.539   7.1112   73.333   6.7432   65.039   6.6593 8.293625 9.477152 
1 1 1   -3    8   20 f   84.063   5.3416   60.386   6.9380   61.132   8.5265   58.926   11.935   85.332   6.0858   82.793   8.7803 2.539558 10.68318 
1 1 1   -3    8   21 o   41.912   6.9847   8.6755   4.2390   3.7386   4.6514   32.871   10.297   23.552   8.8572   60.272   10.802 -36.72050 13.96938 
1 1 1   -3    8   22 o  126.066   3.8953  129.598   7.5118  144.628   13.621  123.029   9.0050  130.681   6.3483  121.451   4.5159 9.229660 7.790667 
1 1 1   -3    8   23 o   94.779   4.3951   75.226   6.7645   82.706   10.537   69.983   8.8223   98.587   6.5099   90.972   5.9066 7.615356 8.790130 
1 1 1   -3    9    1 o   53.163   4.0382   23.188   3.5103   24.479   5.2577   22.150   4.7152   54.486   5.8772   51.841   5.5396 2.644379 8.076492 
1 1 1   -3    9    2 o  126.501   4.0469  131.663   8.4054  131.663   8.4054   0.0000   0.0000  126.501   4.0469  ?   ?       ?      ? 
1 1 1   -3    9    3 o  158.715   4.0251  208.833   9.7398  210.957   11.796  204.285   17.264  160.108   4.4874  157.322   6.6835 2.785858 8.050209 
1 1 1   -3    9    4 o  227.945   4.7481  426.420   14.859  424.981   16.877  431.379   31.337  227.329   4.5216  228.559   8.3506 -1.230087 9.496155 
1 1 1   -3    9    5 o  222.473   4.5449  408.622   16.535  397.761   24.313  417.969   22.554  219.676   6.7408  225.269   6.0979 -5.593445 9.089706 
1 1 1   -3    9    6 o  137.925   4.0440  155.224   9.0539  148.128   11.827  165.268   14.071  134.172   5.3690  141.678   6.0490 -7.506088 8.088038 
1 1 1   -3    9    7 o  139.553   3.6351  160.120   8.3194  159.659   11.486  160.628   12.066  139.348   5.0205  139.759   5.2583 -0.4116211 7.270099 
1 1 1   -3    9    8 o  152.375   3.5912  190.185   8.8508  195.388   13.840  186.586   11.513  154.108   5.4700  150.641   4.6547 3.466476 7.182388 
1 1 1   -3    9    9 o   88.655   3.8942   64.430   5.6190   62.874   7.4300   66.510   8.5883   87.422   5.1765   89.888   5.8192 -2.466820 7.788383 
1 1 1   -3    9   10 o  131.861   3.4393  137.407   6.4787  132.006   7.4321  154.500   13.221  126.738   3.5717  136.984   5.8785 -10.24617 6.878510 
1 1 1   -3    9   11 o  403.716   6.2785  1347.80   41.615  1328.95   58.600  1366.98   59.108  400.860   8.9036  406.572   8.8546 -5.711517 12.55697 
1 1 1   -3    9   12 o   83.736   4.2235   57.517   5.7828   54.865   7.7676   60.815   8.6614   81.591   5.7984   85.882   6.1426 -4.290337 8.447031 
1 1 1   -3    9   13 o  301.263   4.9974  750.372   24.708  742.545   35.356  757.843   34.543  299.692   7.1853  302.833   6.9474 -3.140808 9.994724 
1 1 1   -3    9   14 o   69.170   4.4201   39.123   4.9800   36.292   6.5610   42.972   7.6493   66.267   6.0302   72.073   6.4642 -5.805664 8.840151 
1 1 1   -3    9   15 o  154.353   5.7511  197.893   14.321  201.434   22.525  195.490   18.554  155.309   8.8336  153.397   7.3667 1.911697 11.50220 
1 1 1   -3    9   16 o  146.573   3.9864  175.964   9.3334  170.642   11.816  184.793   15.220  143.765   5.0059  149.380   6.2054 -5.615204 7.972844 
1 1 1   -3    9   17 o   48.780   7.0751   21.492   5.5098   26.679   7.3946   15.017   8.2612   56.369   7.9898   41.191   11.679 15.17787 14.15018 
1 1 1   -3    9   18 f   24.558   4.4470   1.3323   3.1543   12.170   4.0108 -16.2398   5.1071   37.612   6.7425   11.504   5.8001 26.10806 8.893963 
1 1 1   -3    9   19 o   68.839   4.6864   39.688   5.2923   38.367   7.3045   41.148   7.6784   67.646   6.5767   70.031   6.6779 -2.385902 9.372708 
1 1 1   -3    9   20 o   12.381   5.8006  -2.9076   2.9616  -2.9076   2.9616   0.0000   0.0000   12.381   5.8006  ?   ?       ?      ? 
1 1 1   -3    9   21 o   87.797   4.5391   62.442   6.2962   55.765   7.7478   75.426   10.804   81.419   5.7958   94.176   6.9874 -12.75741 9.078284 
1 1 1   -3    9   22 o   28.638   6.9910   6.3507   4.5620   10.901   5.7083  -1.6936   7.5898   34.603   9.6719   22.672   10.097 11.93128 13.98204 
1 1 1   -3    9   23 o  100.859   4.5840   86.633   7.5873   84.473   10.797   88.740   10.664   99.547   6.6062  102.171   6.3570 -2.623177 9.168083 
1 1 1   -3   10    1 o   50.315   4.6692   19.974   3.7373   17.526   4.6394   24.499   6.3075   46.125   6.1260   54.504   7.0483 -8.378887 9.338478 
1 1 1   -3   10    2 o   65.817   5.2424   36.155   5.2387   36.855   6.3392   34.648   9.3037   66.899   5.7713   64.735   8.7534 2.163460 10.48476 
1 1 1   -3   10    3 f  285.710   6.2899  662.294   22.806  655.259   25.172  694.529   53.884  282.162   5.4335  289.258   11.346 -7.096466 12.57986 
1 1 1   -3   10    4 o  141.711   4.3681  165.093   10.163  165.093   10.163   0.0000   0.0000  141.711   4.3681  ?   ?       ?      ? 
1 1 1   -3   10    5 o   83.567   4.9092   53.037   5.1839   50.733   5.6727   64.709   12.766   78.564   4.3977   88.569   8.7785 -10.00433 9.818445 
1 1 1   -3   10    6 o  375.287   7.2906  1156.85   41.334  1144.10   49.440  1186.46   75.337  372.431   8.0852  378.143   12.134 -5.712524 14.58115 
1 1 1   -3   10    7 o  124.461   3.5979  127.394   7.3027  127.366   9.7765  127.428   10.984  124.459   4.7843  124.464   5.3750 -0.4615784E-02 7.195817 
1 1 1   -3   10    8 o  193.832   4.2759  309.821   13.523  304.861   20.202  313.847   18.202  192.391   6.3955  195.273   5.6772 -2.882599 8.551797 
1 1 1   -3   10    9 o  156.827   4.4693  183.124   9.4840  238.170   21.588  169.959   10.557  169.892   7.7391  143.762   4.4727 26.12973 8.938667 
1 1 1   -3   10   10 o  220.413   3.7744  398.881   13.368  404.926   21.282  394.941   17.181  221.729   5.8459  219.098   4.7761 2.631775 7.548860 
1 1 1   -3   10   11 o   70.319   4.8975   39.686   5.4760   45.269   9.1767   36.599   6.8242   74.017   7.5512   66.621   6.2388 7.396126 9.795046 
1 1 1   -3   10   12 o   47.889   6.5413   15.625   4.1353   12.908   4.5728   27.819   9.6881   38.880   7.4344   56.898   10.765 -18.01819 13.08255 
1 1 1   -3   10   13 f  283.812   5.9771  665.626   24.560  679.796   47.925  660.579   28.602  284.966   10.243  282.659   6.1630 2.306702 11.95420 
1 1 1   -3   10   14 o   24.495   5.7927   3.1424   2.7606   0.7410   3.3185   8.5380   4.9744   17.390   7.1750   31.600   9.0962 -14.20947 11.58543 
1 1 1   -3   10   15 o   12.161   5.9301  -7.0274   3.8480   0.0000   0.0000  -7.0274   3.8480  ?   ?    12.161   5.9301      ?      ? 
1 1 1   -3   10   16 o  136.877   3.7607  146.391   7.3030  138.340   8.3252  173.267   15.211  129.478   3.9162  144.277   6.4214 -14.79849 7.521352 
1 1 1   -3   10   17 o   47.047   7.1605   18.661   5.5311   18.661   5.5311   0.0000   0.0000   47.047   7.1605  ?   ?       ?      ? 
1 1 1   -3   10   18 f  118.830   3.7926  113.267   6.6915  107.676   7.8403  128.260   12.840  113.990   4.1892  123.671   6.3235 -9.681602 7.585227 
1 1 1   -3   10   19 o   67.100   4.6094   37.899   5.0677   37.297   6.9253   38.594   7.4356   66.574   6.3357   67.625   6.6968 -1.051163 9.218894 
1 1 1   -3   10   20 o   62.750   6.5399   33.241   6.7379   33.241   6.7379   0.0000   0.0000   62.750   6.5399  ?   ?       ?      ? 
1 1 1   -3   10   21 o   82.810   6.6117   57.955   7.5636   64.141   15.977   56.168   8.5867   84.182   11.559   81.438   6.4219 2.744865 13.22345 
1 1 1   -3   10   22 f   20.939   6.1316   0.8142   3.3063  -0.7118   4.0435   3.8933   5.7436   17.018   7.4840   24.859   9.7147 -7.840271 12.26316 
1 1 1   -3   11    1 o   54.539   6.2192   24.479   5.5691   0.0000   0.0000   24.479   5.5691  ?   ?    54.539   6.2192      ?      ? 
1 1 1   -3   11    2 o  387.556   7.5389  1238.04   46.107  1226.40   57.611  1258.77   76.900  385.433   9.1037  389.679   12.019 -4.246185 15.07781 
1 1 1   -3   11    3 f  255.838   5.4176  532.986   18.665  528.104   21.011  551.263   40.651  253.399   5.0502  258.277   9.5863 -4.877777 10.83521 
1 1 1   -3   11    4 o   96.362   4.9281   76.994   7.6720   79.520   10.088   73.529   11.815   98.282   6.2516   94.442   7.6198 3.839706 9.856165 
1 1 1   -3   11    5 o  190.313   4.0749  297.199   11.565  296.047   13.721  300.025   21.489  189.771   4.4038  190.856   6.8574 -1.085114 8.149730 
1 1 1   -3   11    6 o  124.542   8.2405  128.031   16.850  128.031   16.850   0.0000   0.0000  124.542   8.2405  ?   ?       ?      ? 
1 1 1   -3   11    7 o  145.462   5.6217  174.587   13.406  175.044   19.510  174.178   18.453  145.622   8.1599  145.302   7.7351 0.3202667 11.24348 
1 1 1   -3   11    8 o  137.775   5.5592  138.190   7.2640  134.441   7.5781  180.620   25.494  127.901   3.6087  147.648   10.516 -19.74664 11.11836 
1 1 1   -3   11    9 f  127.179   3.3472  128.537   6.1381  123.871   7.0807  142.643   12.313  122.760   3.5130  131.599   5.6985 -8.838570 6.694369 
1 1 1   -3   11   10 o  209.834   3.8868  362.845   13.388  358.249   19.060  367.321   18.808  208.512   5.5675  211.156   5.4251 -2.643600 7.773595 
1 1 1   -3   11   11 f  138.213   4.5087  156.347   10.186  143.643   13.647  172.327   15.306  131.935   6.3000  144.491   6.4517 -12.55559 9.017481 
1 1 1   -3   11   12 o  138.130   4.1888  137.343   6.8984  129.237   7.4193  189.059   18.741  125.316   3.6059  150.944   7.5619 -25.62753 8.377657 
1 1 1   -3   11   13 o  144.216   5.8272  161.232   10.008  156.162   10.821  191.209   26.313  137.591   4.7902  150.840   10.624 -13.24944 11.65441 
1 1 1   -3   11   14 o  201.319   4.7035  333.169   14.674  327.255   17.926  345.183   25.551  198.962   5.4874  203.675   7.6406 -4.712570 9.406904 
1 1 1   -3   11   15 o   99.449   4.0330   81.645   6.5326   79.248   8.6515   84.824   9.9638   97.812   5.3872  101.086   6.0033 -3.273842 8.066080 
1 1 1   -3   11   16 o   65.891   4.9511   36.482   5.3261   35.455   7.8967   37.339   7.2140   64.958   7.4041   66.824   6.5752 -1.865692 9.902225 
1 1 1   -3   11   17 o   38.252   5.9227   12.860   3.5839   12.850   4.7193   12.874   5.5086   38.363   7.7591   38.141   8.9505 0.2220764 11.84544 
1 1 1   -3   11   18 o  124.600   4.4928  129.632   9.1724  141.096   13.429  119.605   12.558  129.765   6.3029  119.435   6.4042 10.32968 8.985543 
1 1 1   -3   11   19 o  113.765   4.6009  109.771   8.3701  113.215   10.793  104.575   13.258  116.359   5.6495  111.171   7.2635 5.188156 9.201869 
1 1 1   -3   11   20 o   36.158   6.4506   11.525   3.7738   10.250   4.8619   13.458   5.9857   33.792   8.7083   38.523   9.5187 -4.731186 12.90117 
1 1 1   -3   11   21 o   97.325   4.8826   80.688   7.6705   80.526   11.970   80.802   9.9913   96.914   7.5228   97.736   6.2263 -0.8222504 9.765219 
1 1 1   -3   11   22 o   62.321   7.6522   33.547   7.8300   0.0000   0.0000   33.547   7.8300  ?   ?    62.321   7.6522      ?      ? 
1 1 1   -3   12    1 f  425.382   7.3505  1490.96   51.125  1570.92   76.556  1426.59   68.687  435.522   10.706  415.241   10.075 20.28006 14.70104 
1 1 1   -3   12    2 o  132.350   3.0166  141.921   6.3049  151.502   10.619  136.705   7.8354  135.726   4.7652  128.974   3.7002 6.752502 6.033110 
1 1 1   -3   12    3 o   81.241   4.6096   52.036   5.5445   59.780   10.737   49.220   6.4746   85.132   7.6814   77.350   5.0982 7.781555 9.219290 
1 1 1   -3   12    4 o   94.542   5.0604   70.573   6.5323   68.233   7.3522   79.346   14.235   91.080   4.9165   98.005   8.8463 -6.925179 10.12073 
1 1 1   -3   12    5 o  372.835   7.4115  1147.10   44.096  1131.96   55.953  1171.92   71.637  369.996   9.2105  375.674   11.614 -5.678711 14.82299 
1 1 1   -3   12    6 o  329.297   7.1858  897.700   38.844  907.601   55.572  888.242   54.316  331.054   10.224  327.539   10.100 3.515289 14.37163 
1 1 1   -3   12    7 o  243.090   5.9994  486.533   23.266  496.824   37.828  480.270   29.508  244.956   9.4055  241.224   7.4504 3.732254 11.99886 
1 1 1   -3   12    8 o  109.166   6.2629   97.874   11.043  102.827   17.428   94.550   14.274  111.386   9.5297  106.947   8.1292 4.438759 12.52589 
1 1 1   -3   12    9 o  196.511   6.0463  310.226   16.478  337.629   34.834  302.326   18.703  201.510   10.529  191.512   5.9479 9.997711 12.09261 
1 1 1   -3   12   10 o   69.761   4.3978   37.898   4.8041   33.154   5.8316   47.916   8.4748   63.396   5.6026   76.127   6.7804 -12.73143 8.795585 
1 1 1   -3   12   11 o   50.107   5.5284   21.830   4.2756   27.413   5.9135   15.714   6.1890   57.577   6.2554   42.636   9.1171 14.94105 11.05671 
1 1 1   -3   12   12 o  110.244   9.5569  101.753   17.299  101.753   17.299   0.0000   0.0000  110.244   9.5569  ?   ?       ?      ? 
1 1 1   -3   12   13 o  177.643   3.9322  257.205   10.721  271.366   19.111  250.704   12.950  180.946   6.4328  174.340   4.5241 6.605881 7.864396 
1 1 1   -3   12   14 o   21.272   5.6966   2.7900   2.5265   2.9692   2.9560   2.3041   4.8671   20.191   7.1403   22.352   8.8782 -2.161442 11.39322 
1 1 1   -3   12   15 o  158.516   3.9708  208.745   10.334  208.534   14.627  208.956   14.603  158.434   5.6231  158.599   5.6078 -0.1656342 7.941514 
1 1 1   -3   12   16 o   67.199   4.6320   36.644   5.0334   31.155   6.4814   44.985   7.9896   61.061   6.4650   73.338   6.6353 -12.27719 9.264077 
1 1 1   -3   12   17 f   83.995   6.2191   58.151   7.2779   63.982   15.245   56.430   8.2826   85.841   10.817   82.149   6.1409 3.692604 12.43829 
1 1 1   -3   12   18 o   39.925   5.6906   12.653   3.6018   8.2685   4.4830   20.637   6.0494   30.575   8.5803   49.275   7.4774 -18.70013 11.38122 
1 1 1   -3   12   19 o   71.756   5.8603   40.807   5.8821   37.789   6.6484   51.682   12.620   66.953   6.0480   76.559   10.040 -9.605957 11.72062 
1 1 1   -3   12   20 o   75.661   4.6574   48.035   5.7174   44.351   7.4328   53.374   8.9476   72.291   6.2623   79.031   6.8956 -6.739883 9.314803 
1 1 1   -3   12   21 o   74.157   4.7509   46.743   5.7749   46.148   7.9221   47.418   8.4360   73.720   6.5451   74.594   6.8880 -0.8739243 9.501730 
1 1 1   -3   13    1 o  269.908   8.3319  560.286   26.289  671.556   70.913  542.557   28.306  283.228   15.249  256.588   6.7190 26.63992 16.66385 
1 1 1   -3   13    2 o  202.777   4.7795  336.013   14.571  345.917   26.822  331.867   17.354  204.726   7.9797  200.828   5.2632 3.898804 9.559091 
1 1 1   -3   13    3 o  142.979   3.9197  164.632   8.7799  156.738   10.779  180.193   15.135  138.045   4.7558  147.912   6.2320 -9.867676 7.839390 
1 1 1   -3   13    4 o  161.266   4.6384  211.077   10.985  207.152   12.859  221.678   21.132  158.672   4.9358  163.859   7.8547 -5.186691 9.276772 
1 1 1   -3   13    5 o  229.944   4.2927  438.646   15.299  444.813   18.834  426.681   26.233  232.484   4.9343  227.405   7.0259 5.078918 8.585489 
1 1 1   -3   13    6 o   37.679   9.1870   10.613   6.6035   11.313   11.503   10.268   8.0649   39.484   14.072   35.873   11.814 3.611389 18.37402 
1 1 1   -3   13    7 o  140.521   6.0570  160.009   13.051  173.328   23.439  154.025   15.712  144.466   9.8820  136.576   7.0069 7.890030 12.11406 
1 1 1   -3   13    8 o  216.795   6.0997  383.261   19.625  404.293   37.118  375.099   23.121  220.432   10.256  213.159   6.6064 7.273453 12.19941 
1 1 1   -3   13    9 o  219.607   8.1782  400.788   29.488   0.0000   0.0000  400.788   29.488  ?   ?   219.607   8.1782      ?      ? 
1 1 1   -3   13   10 o  306.295   7.7222  778.742   37.315  816.308   62.658  758.097   46.449  311.109   12.267  301.481   9.3839 9.628052 15.44442 
1 1 1   -3   13   11 o  221.950   4.4705  403.683   16.105  381.040   21.006  435.979   25.086  214.588   5.9620  229.311   6.6630 -14.72324 8.940985 
1 1 1   -3   13   12 o  223.349   3.9608  411.931   14.349  408.302   18.846  416.935   22.133  222.307   5.1634  224.392   6.0076 -2.085663 7.921623 
1 1 1   -3   13   13 o   56.875   7.1140   26.968   6.6432   0.0000   0.0000   26.968   6.6432  ?   ?    56.875   7.1140      ?      ? 
1 1 1   -3   13   14 o   59.580   6.8831   29.663   6.7333   0.0000   0.0000   29.663   6.7333  ?   ?    59.580   6.8831      ?      ? 
1 1 1   -3   13   15 o   45.239   5.4994   16.819   3.9236   13.141   5.0479   22.432   6.2363   38.783   8.1845   51.695   7.3475 -12.91175 10.99875 
1 1 1   -3   13   16 o   76.786   4.5740   48.571   5.7092   55.914   8.8700   43.377   7.4599   81.615   6.6193   71.957   6.3142 9.657944 9.147958 
1 1 1   -3   13   17 o   79.851   4.3475   53.663   5.6961   55.513   8.0248   51.784   8.0865   81.281   6.0132   78.421   6.2804 2.859329 8.694943 
1 1 1   -3   13   18 o   37.229   6.9756   10.392   3.7606   8.4216   4.2417   17.631   8.1293   30.781   8.2328   43.677   11.263 -12.89617 13.95126 
1 1 1   -3   13   19 o   95.722   4.2981   76.592   6.7031   83.114   10.272   71.755   8.8462   99.135   6.3109   92.308   5.8368 6.827583 8.596289 
1 1 1   -3   13   20 o   69.612   7.0818   41.599   8.0941   0.0000   0.0000   41.599   8.0941  ?   ?    69.612   7.0818      ?      ? 
1 1 1   -3   14    1 o  201.834   5.2908  335.431   17.533   0.0000   0.0000  335.431   17.533  ?   ?   201.834   5.2908      ?      ? 
1 1 1   -3   14    2 o   40.894   8.1523   14.313   5.2816   14.313   5.2816   0.0000   0.0000   40.894   8.1523  ?   ?       ?      ? 
1 1 1   -3   14    3 o  262.513   5.2175  568.836   21.052  567.789   25.605  571.020   36.982  262.438   5.9424  262.588   8.5777 -0.1500854 10.43499 
1 1 1   -3   14    4 o  231.184   7.0835  413.359   15.465  406.876   16.168  483.094   53.028  222.366   4.4284  240.001   13.457 -17.63455 14.16700 
1 1 1   -3   14    5 o  164.483   5.6450  212.277   10.320  208.372   11.032  239.621   29.193  159.159   4.2218  169.807   10.471 -10.64818 11.28997 
1 1 1   -3   14    6 o  153.401   9.0295  195.456   22.742  195.456   22.742   0.0000   0.0000  153.401   9.0295  ?   ?       ?      ? 
1 1 1   -3   14    7 o   57.397   9.0683   29.781   8.7761   15.289   12.913   42.221   11.964   43.763   14.957   71.031   10.259 -27.26842 18.13666 
1 1 1   -3   14    8 o   72.414   9.6301   43.780   11.450   0.0000   0.0000   43.780   11.450  ?   ?    72.414   9.6301      ?      ? 
1 1 1   -3   14    9 o  142.111   6.1390  168.465   14.314  165.074   20.488  171.699   20.007  140.665   8.8711  143.557   8.4884 -2.891815 12.27797 
1 1 1   -3   14   10 o   83.290   7.3648   58.342   9.9760   48.591   13.915   68.655   14.310   75.979   11.154   90.601   9.6199 -14.62175 14.72956 
1 1 1   -3   14   11 f   54.266   8.5332   24.691   8.6715   3.9290   11.998   47.400   12.548   33.434   13.701   75.099   10.176 -41.66483 17.06639 
1 1 1   -3   14   12 o  154.874   5.8581  201.292   14.889  196.688   20.675  206.253   21.459  153.059   8.2272  156.689   8.3415 -3.628937 11.71611 
1 1 1   -3   14   13 o   71.662   5.5536   39.861   5.5564   37.088   6.2738   49.950   11.966   66.758   5.7239   76.566   9.5188 -9.807640 11.10720 
1 1 1   -3   14   14 o   66.639   5.1771   34.916   5.4334   46.122   9.4696   29.416   6.6340   74.002   7.7939   59.276   6.8165 14.72615 10.35416 
1 1 1   -3   14   15 o   88.422   5.1086   67.139   7.0119   70.065   8.7313   61.825   11.767   91.595   5.8058   85.249   8.4072 6.346451 10.21711 
1 1 1   -3   14   16 o  182.885   3.9419  277.541   11.407  289.800   19.009  270.643   14.259  185.554   6.2394  180.216   4.8190 5.338776 7.883741 
1 1 1   -3   14   17 o  103.465   5.9562   89.917   10.118   0.0000   0.0000   89.917   10.118  ?   ?   103.465   5.9562      ?      ? 
1 1 1   -3   14   18 o   23.683   7.6282   4.7181   3.3715   4.7181   3.3715   0.0000   0.0000   23.683   7.6282  ?   ?       ?      ? 
1 1 1   -3   14   19 o   67.836   5.5754   36.051   5.8560   51.484   10.695   29.443   6.9983   77.014   8.4579   58.658   7.2665 18.35599 11.15073 
1 1 1   -3   14   20 o  107.025   8.8890  100.841   15.620   0.0000   0.0000  100.841   15.620  ?   ?   107.025   8.8890      ?      ? 
1 1 1   -3   15    1 o   84.092   4.3477   57.466   5.8680   62.655   9.5106   54.276   7.4566   87.067   6.6530   81.116   5.5988 5.951210 8.695300 
1 1 1   -3   15    2 o  209.007   4.9915  363.273   16.438  355.010   27.235  368.007   20.616  206.887   8.0179  211.127   5.9474 -4.239166 9.982910 
1 1 1   -3   15    3 o   55.476   4.6031   24.838   4.0991   28.321   6.6854   22.740   5.1889   58.488   6.9618   52.464   6.0238 6.023643 9.206100 
1 1 1   -3   15    4 o  102.134   4.4522   75.265   6.3400  108.247   14.060   66.847   7.1032  114.227   7.4969   90.042   4.8048 24.18484 8.904420 
1 1 1   -3   15    5 o  127.910   5.1169  134.965   10.746  134.965   10.746   0.0000   0.0000  127.910   5.1169  ?   ?       ?      ? 
1 1 1   -3   15    6 o   39.982   9.9061   9.5491   7.3558   19.776   14.427   5.9568   8.5507   48.549   15.792   31.415   11.963 17.13324 19.81218 
1 1 1   -3   15    7 o   50.461   7.7617   16.257   9.6749 -24.0689   14.338   49.969   13.109   23.794   11.568   77.128   10.352 -53.33395 15.52336 
1 1 1   -3   15    8 o  211.163   6.1324  365.136   18.916  386.090   36.699  357.554   22.074  214.512   10.420  207.815   6.4695 6.696289 12.26489 
1 1 1   -3   15    9 o  121.821   6.3630  123.474   12.392  127.432   20.071  121.035   15.754  123.136   9.9274  120.506   7.9623 2.630203 12.72606 
1 1 1   -3   15   10 o  135.455   6.2318  153.911   13.768  153.383   20.659  154.334   18.467  135.079   9.3150  135.831   8.2807 -0.7521362 12.46351 
1 1 1   -3   15   11 o   95.155   10.641   77.318   16.624   77.318   16.624   0.0000   0.0000   95.155   10.641  ?   ?       ?      ? 
1 1 1   -3   15   12 o   95.026   6.8309   77.860   10.488   77.236   16.279   78.302   13.713   94.289   10.516   95.764   8.7213 -1.474548 13.66171 
1 1 1   -3   15   13 o   24.522   7.7677  -4.1835   5.5921   2.7963   11.187  -6.5087   6.4567   31.007   13.012   18.037   8.4868 12.96998 15.53539 
1 1 1   -3   15   14 o   53.346   8.2011   29.109   6.3858   16.956   12.555   33.350   7.4168   43.748   14.749   62.944   7.1768 -19.19542 16.40213 
1 1 1   -3   15   15 o   85.477   6.7289   61.750   9.4435   0.0000   0.0000   61.750   9.4435  ?   ?    85.477   6.7289      ?      ? 
1 1 1   -3   15   16 o   77.568   5.5478   52.748   6.8586   61.413   9.2461   42.148   10.227   85.281   6.6034   69.855   8.9167 15.42580 11.09560 
1 1 1   -3   15   17 o   41.821   5.8754   14.827   3.7493   13.067   4.6170   18.234   6.4248   38.502   7.5734   45.140   8.9847 -6.638405 11.75077 
1 1 1   -3   15   18 o   59.816   7.7022   30.734   7.5643   0.0000   0.0000   30.734   7.5643  ?   ?    59.816   7.7022      ?      ? 
1 1 1   -3   15   19 o   75.923   8.1595   47.394   7.4841   61.927   18.603   44.588   8.1748   79.496   14.797   72.350   6.8818 7.146111 16.31899 
1 1 1   -3   16    1 o  159.637   4.6432  188.421   8.6643  244.583   23.812  179.850   9.3019  171.464   8.4584  147.811   3.8329 23.65340 9.286349 
1 1 1   -3   16    2 o  196.837   4.8295  322.958   15.009  313.315   24.701  328.602   18.898  194.242   7.7452  199.431   5.7715 -5.188950 9.659083 
1 1 1   -3   16    3 o  229.961   4.7719  429.273   17.201  409.435   21.143  468.099   29.579  222.552   5.7864  237.371   7.5897 -14.81931 9.543840 
1 1 1   -3   16    4 o   63.729   7.0402   33.712   7.3665   0.0000   0.0000   33.712   7.3665  ?   ?    63.729   7.0402      ?      ? 
1 1 1   -3   16    5 o   51.618   7.0852   17.233   5.2128   12.063   5.8700   36.521   11.339   37.281   9.5479   65.954   10.471 -28.67352 14.17037 
1 1 1   -3   16    6 o  128.830   6.4612  139.075   13.612  135.421   20.009  142.223   18.572  127.132   9.5859  130.527   8.6659 -3.394958 12.92233 
1 1 1   -3   16    7 o  114.870   8.3021  110.061   15.658   0.0000   0.0000  110.061   15.658  ?   ?   114.870   8.3021      ?      ? 
1 1 1   -3   16    8 o   95.662   7.0345   77.276   10.774   76.840   17.211   77.557   13.816   95.148   11.017   96.175   8.7496 -1.026917 14.06901 
1 1 1   -3   16    9 o   34.692   9.1099   8.4745   7.1425  -0.0919   12.778   12.368   8.6140   31.325   13.545   38.058   12.186 -6.733255 18.21989 
1 1 1   -3   16   10 o  122.122   6.5594  124.664   12.957  114.366   16.692  140.276   20.552  116.131   8.7542  128.114   9.7706 -11.98264 13.11876 
1 1 1   -3   16   11 o   72.252   8.5289   34.813   8.5414   72.786   19.201   25.445   9.5369   91.104   12.837   53.401   11.233 37.70360 17.05781 
1 1 1   -3   16   12 o  136.766   6.3280  160.010   14.203  154.336   19.742  166.096   20.448  134.251   8.9567  139.281   8.9416 -5.030655 12.65597 
1 1 1   -3   16   13 o  120.867   6.7179  119.241   12.630  106.995   15.261  145.853   22.498  112.171   8.2866  129.563   10.576 -17.39202 13.43581 
1 1 1   -3   16   14 o  119.779   7.0092  102.716   7.6825  155.691   28.510   98.568   7.9776  130.661   13.289  108.897   4.4619 21.76434 14.01840 
1 1 1   -3   16   15 o   74.959   7.3710   44.619   7.1959   58.490   17.082   41.626   7.9342   79.853   13.029   70.065   6.8970 9.787384 14.74195 
1 1 1   -3   16   16 o  127.684   6.6212  141.184   13.167  146.434   22.590  138.484   16.204  128.263   10.727  127.106   7.7644 1.156998 13.24231 
1 1 1   -3   16   18 o   55.935   5.4508   26.493   4.9416   24.728   6.4121   29.074   7.7545   53.811   7.2577   58.060   8.1347 -4.249359 10.90167 
1 1 1   -3   17    1 o   73.502   7.6298   44.973   9.2076   44.973   9.2076   0.0000   0.0000   73.502   7.6298  ?   ?       ?      ? 
1 1 1   -3   17    2 o  127.173   4.1960  128.226   7.6921  145.871   15.508  122.468   8.8587  132.493   7.1288  121.853   4.4279 10.63994 8.392031 
1 1 1   -3   17    3 o  108.687   4.3580   97.294   7.6433  100.680   12.061   95.022   9.8808  110.178   6.6672  107.196   5.6140 2.981590 8.715990 
1 1 1   -3   17    4 o   97.170   5.9923   73.849   8.5596   68.274   9.9164   90.140   16.953   90.733   6.6566  103.606   9.9659 -12.87313 11.98452 
1 1 1   -3   17    5 f  129.132   5.5299  132.929   9.6433  128.360   10.812  150.709   21.327  124.550   5.2870  133.714   9.7144 -9.163506 11.05987 
1 1 1   -3   17    6 o   89.037   8.9190   66.830   13.038   0.0000   0.0000   66.830   13.038  ?   ?    89.037   8.9190      ?      ? 
1 1 1   -3   17    7 o   93.010   7.8604   70.790   11.684   52.995   14.946   98.754   18.736   78.482   11.599  107.537   10.612 -29.05545 15.72083 
1 1 1   -3   17    8 o   37.112   9.3443   11.246   7.4574   2.1512   13.439   15.292   8.9641   32.969   14.067   41.254   12.304 -8.284950 18.68853 
1 1 1   -3   17    9 o  164.086   6.2350  224.654   15.498  237.779   28.240  218.997   18.540  166.493   10.331  161.679   6.9841 4.814102 12.46994 
1 1 1   -3   17   10 o   70.967   13.989   46.700   15.720   46.700   15.720   0.0000   0.0000   70.967   13.989  ?   ?       ?      ? 
1 1 1   -3   17   11 o   48.157   9.9407   19.918   7.7199   25.853   14.581   17.607   9.1000   52.321   15.712   43.993   12.182 8.328064 19.88133 
1 1 1   -3   17   12 f  124.668   8.3850  133.209   17.163   0.0000   0.0000  133.209   17.163  ?   ?   124.668   8.3850      ?      ? 
1 1 1   -3   17   13 o  164.648   6.5046  223.360   14.250  251.618   31.910  216.322   15.926  168.666   11.523  160.631   6.0385 8.035690 13.00913 
1 1 1   -3   17   14 o  140.370   6.4978  170.442   14.834  161.979   19.495  182.080   22.861  136.705   8.6855  144.034   9.6669 -7.328690 12.99563 
1 1 1   -3   17   15 o   28.536   8.4841  -1.3613   4.9879   13.431   13.250  -3.8036   5.3840   39.671   14.943   17.401   8.0388 22.27009 16.96830 
1 1 1   -3   17   16 o   72.631   15.008   52.337   17.305   52.337   17.305   0.0000   0.0000   72.631   15.008  ?   ?       ?      ? 
1 1 1   -3   17   17 o   29.969   10.425   7.5436   6.2841   0.0000   0.0000   7.5436   6.2841  ?   ?    29.969   10.425      ?      ? 
1 1 1   -3   18    1 o  247.752   4.7604  506.678   18.899  488.536   24.038  536.045   30.584  242.386   6.0403  253.118   7.3593 -10.73177 9.520745 
1 1 1   -3   18    2 o   57.518   5.1883   28.101   4.7341   25.902   7.5809   29.506   6.0613   55.490   8.3208   59.545   6.1999 -4.054474 10.37661 
1 1 1   -3   18    3 f  141.954   4.3747  160.727   9.4438  150.136   11.227  186.346   17.462  134.608   5.0801  149.299   7.1234 -14.69131 8.749306 
1 1 1   -3   18    4 o   50.735   7.8095   23.029   6.2126   23.633   7.9931   22.108   9.8739   51.938   9.7308   49.532   12.217 2.406464 15.61906 
1 1 1   -3   18    5 o   49.101   6.4464   24.756   5.1485   5.4390   7.8170   39.556   6.8422   29.433   11.380   68.770   6.0598 -39.33677 12.89283 
1 1 1   -3   18    6 o   56.529   9.8882   29.522   8.5491   28.815   15.929   29.808   10.132   55.211   16.387   57.847   11.071 -2.635456 19.77632 
1 1 1   -3   18    7 o   27.922   8.7367  -0.3938   6.6456  -3.3221   14.649   0.3649   7.4570   31.379   13.997   24.464   10.459 6.914719 17.47344 
1 1 1   -3   18    8 o  111.546   6.8893  106.831   12.160  109.282   20.117  105.420   15.264  111.835   10.956  111.257   8.3559 0.5780106 13.77855 
1 1 1   -3   18    9 o   96.719   11.436   81.744   18.160   81.744   18.160   0.0000   0.0000   96.719   11.436  ?   ?       ?      ? 
1 1 1   -3   18   10 o   94.403   7.9753   74.341   11.996   56.543   15.113  104.646   19.721   79.840   11.529  108.965   11.023 -29.12482 15.95054 
1 1 1   -3   18   11 o   99.290   8.7363   84.616   14.242   0.0000   0.0000   84.616   14.242  ?   ?    99.290   8.7363      ?      ? 
1 1 1   -3   18   12 o   75.100   8.6982   46.580   9.2754   63.290   18.810   41.212   10.662   81.380   14.615   68.820   9.4357 12.56059 17.39639 
1 1 1   -3   18   13 o  146.117   6.5881  186.484   15.763  182.205   22.960  190.299   21.679  144.168   9.6999  148.066   8.9177 -3.897354 13.17621 
1 1 1   -3   18   14 o   59.729   10.265   24.138   8.6083   64.518   20.213   15.192   9.5142   79.455   16.047   40.004   12.807 39.45056 20.53087 
1 1 1   -3   18   15 o   27.552   8.7656  -0.7999   6.7984   0.7721   15.045  -1.2032   7.6208   32.193   14.283   22.912   10.165 9.281935 17.53117 
1 1 1   -3   18   16 o   30.392   9.1484   3.1499   5.8505   9.2917   15.500   2.1294   6.3179   37.079   15.419   23.705   9.8499 13.37425 18.29678 
1 1 1   -3   19    1 f  143.776   5.4926  171.919   12.966   0.0000   0.0000  171.919   12.966  ?   ?   143.776   5.4926      ?      ? 
1 1 1   -3   19    2 o  140.212   6.2793  151.799   11.550  142.446   12.757  194.305   27.197  130.681   5.9458  149.744   11.062 -19.06242 12.55860 
1 1 1   -3   19    3 o   50.313   8.4617   30.412   5.9472   2.4432   17.301   34.160   6.3332   36.685   15.812   63.941   6.0326 -27.25597 16.92343 
1 1 1   -3   19    4 f   40.517   6.2816   10.882   3.3097   21.980   8.1194   8.6706   3.6245   49.560   10.314   31.474   7.1735 18.08574 12.56323 
1 1 1   -3   19    6 o   93.038   7.6940   76.275   11.316   70.771   18.232   79.724   14.432   89.494   12.408   96.582   9.1012 -7.088524 15.38790 
1 1 1   -3   19    7 o   67.668   9.2530   37.818   8.9963   51.227   18.002   33.355   10.386   73.335   15.439   62.001   10.203 11.33395 18.50602 
1 1 1   -3   19    8 f   43.891   10.178   17.913   8.0635   15.844   15.360   18.700   9.4739   43.013   16.111   44.768   12.441 -1.755089 20.35591 
1 1 1   -3   19    9 o   45.084   9.2802   19.992   8.6700  -0.4759   15.156   29.949   10.570   32.846   14.466   57.322   11.629 -24.47585 18.56035 
1 1 1   -3   19   10 o   41.014   9.9430   6.2762   7.3471   32.962   16.673  -0.1541   8.1846   57.210   16.707   24.818   10.786 32.39172 19.88605 
1 1 1   -3   19   11 o   27.181   8.4996   0.1713   6.8534 -13.1134   15.482   3.4092   7.6432   27.454   12.985   26.909   10.970 0.5451241 16.99918 
1 1 1   -3   19   12 o   30.883   9.4531   1.1818   7.2383   8.4307   15.966  -0.6936   8.1208   37.602   15.644   24.164   10.617 13.43790 18.90621 
1 1 1   -3   19   13 o   53.074   10.519   29.695   9.5201   20.821   17.694   33.311   11.294   46.491   17.316   59.657   11.947 -13.16656 21.03748 
1 1 1   -3   19   14 f   38.844   16.245   8.8059   17.345   8.8059   17.345   0.0000   0.0000   38.844   16.245  ?   ?       ?      ? 
1 1 1   -3   20    1 o   43.866   8.1645   16.850   5.6639   0.0000   0.0000   16.850   5.6639  ?   ?    43.866   8.1645      ?      ? 
1 1 1   -3   20    2 o   47.359   10.331   20.199   7.8073   20.199   7.8073   0.0000   0.0000   47.359   10.331  ?   ?       ?      ? 
1 1 1   -3   20    3 o   51.534   6.3930   23.260   4.5293   23.208   9.0908   23.278   5.2238   50.398   11.269   52.670   6.0407 -2.271637 12.78594 
1 1 1   -3   20    4 o   59.247   6.7510   33.769   5.8721   17.157   8.6500   47.968   7.9971   43.062   11.858   75.433   6.4570 -32.37082 13.50208 
1 1 1   -3   20    5 o   30.754   6.7714   8.9713   3.4786   1.2762   9.2152   10.250   3.7565   27.267   11.641   34.240   6.9200 -6.973217 13.54284 
1 1 1   -3   20    6 o   37.346   7.8877   8.2632   6.1722  -2.0165   7.8989   24.381   9.8908   23.200   10.319   51.491   11.933 -28.29068 15.77536 
1 1 1   -3   20    7 o  101.531   8.0498   91.006   13.252   73.496   18.099  111.239   19.456   90.503   12.181  112.560   10.528 -22.05726 16.09960 
1 1 1   -3   20    8 o   25.683   8.5492 -11.2172   6.7171   4.0103   15.776 -14.5889   7.4237   35.202   15.136   16.164   7.9544 19.03806 17.09848 
1 1 1   -3   20    9 o  154.462   7.0170  200.659   16.487  186.345   19.627  234.979   30.391  147.204   8.1207  161.719   11.446 -14.51567 14.03397 
1 1 1   -3   20   10 o   17.129   8.2599  -9.7535   6.9411   0.0000   0.0000  -9.7535   6.9411  ?   ?    17.129   8.2599      ?      ? 
1 1 1   -3   20   11 o   38.050   10.443   10.569   7.9221   14.135   17.731   9.6800   8.8551   42.052   16.864   34.049   12.321 8.003117 20.88589 
1 1 1   -3   20   12 o   45.517   11.213   15.302   8.4929   34.119   19.693   11.003   9.4133   55.558   18.469   35.477   12.721 20.08011 22.42624 
1 1 1   -3   20   13 o   45.659   18.034   20.922   19.980   20.922   19.980   0.0000   0.0000   45.659   18.034  ?   ?       ?      ? 
1 1 1   -3   21    1 o   45.379   8.6257   19.102   6.4827   18.856   8.3836   19.468   10.224   45.240   11.316   45.519   13.022 -0.2788124 17.25145 
1 1 1   -3   21    2 o   73.564   5.5487   47.455   6.0796   43.171   10.936   49.371   7.3140   70.440   9.4556   76.689   5.8088 -6.248962 11.09735 
1 1 1   -3   21    3 o   43.301   7.0619   20.535   5.1472   5.1284   9.8429   26.334   6.0387   30.809   12.491   55.792   6.5922 -24.98280 14.12380 
1 1 1   -3   21    4 o   45.527   6.9030   14.734   3.9503   26.362   10.028   12.598   4.2978   53.152   11.799   37.902   7.1689 15.25064 13.80595 
1 1 1   -3   21    5 o   96.570   6.4034   77.525   9.5344   71.047   11.456   92.122   17.197   91.085   7.6605  102.054   10.263 -10.96935 12.80689 
1 1 1   -3   21    6 o   55.890   10.915   16.214   8.6306   64.451   22.652   8.0220   9.3347   78.912   17.895   32.868   12.504 46.04408 21.83069 
1 1 1   -3   21    7 o   49.251   18.291   24.344   19.715   24.344   19.715   0.0000   0.0000   49.251   18.291  ?   ?       ?      ? 
1 1 1   -3   21    8 o   34.370   9.9120   8.0212   8.3377  -5.2369   19.170   11.115   9.2595   33.212   15.280   35.529   12.630 -2.316826 19.82410 
1 1 1   -3   21    9 o   88.495   9.4722   69.043   13.763   0.0000   0.0000   69.043   13.763  ?   ?    88.495   9.4722      ?      ? 
1 1 1   -3   21   10 o  114.232   8.0340  117.980   13.947  118.195   24.705  117.879   16.897  112.213   13.409  116.251   8.8527 -4.038239 16.06809 
1 1 1   -3   21   11 o   46.430   10.815   3.8764   8.2052   56.347   22.359  -4.2896   8.8206   70.164   18.959   22.696   10.414 47.46826 21.63087 
1 1 1   -3   22    1 o   68.931   5.9080   39.381   5.8024   45.319   11.854   37.510   6.6540   71.294   10.127   66.568   6.0880 4.725487 11.81601 
1 1 1   -3   22    2 o   23.598   7.0709   2.3530   3.0475   0.5060   10.385   2.5271   3.1879   27.702   12.092   19.494   7.3324 8.207851 14.14170 
1 1 1   -3   22    3 o   47.171   6.4747   18.934   5.0145   0.0000   0.0000   18.934   5.0145  ?   ?    47.171   6.4747      ?      ? 
1 1 1   -3   22    4 o   93.019   9.4336   82.971   9.1091   79.263   24.597   83.561   9.8063   86.634   17.885   99.405   6.0084 -12.77113 18.86730 
1 1 1   -3   22    5 o   78.418   7.0366   52.757   8.9166   67.181   14.019   42.957   11.555   87.240   9.7873   69.596   10.113 17.64426 14.07314 
1 1 1   -3   22    6 o   19.030   9.6280 -45.4825   14.800 -45.4825   14.800   0.0000   0.0000   19.030   9.6280  ?   ?       ?      ? 
1 1 1   -3   22    7 o   30.658   9.8725  -0.5079   8.3649  -4.8448   21.218   0.2901   9.1021   35.181   16.145   26.135   11.366 9.045212 19.74497 
1 1 1   -3   22    8 o   50.815   11.855   25.179   9.9919   28.482   23.061   24.415   11.087   51.583   19.646   50.047   13.275 1.535740 23.71027 
1 1 1   -3   23    1 o   79.178   6.3544   58.437   7.5571   41.393   12.211   69.017   9.6210   68.063   10.927   90.293   6.4897 -22.23059 12.70874 
1 1 1   -3   23    2 o   24.445   7.3870   2.3788   3.0409   0.5439   11.725   2.5111   3.1486   29.432   12.848   19.457   7.2932 9.974922 14.77391 
1 1 1   -3   23    3 o   58.642   8.2245   34.864   6.0891   26.667   13.725   36.873   6.7944   51.332   15.205   65.951   6.2747 -14.61887 16.44897 
1 1 1   -3   23    4 o   94.729   10.599   99.036   15.442   25.933   21.543  176.295   22.147   48.943   18.901  140.515   9.5994 -91.57197 21.19858 
1 1 1   -2    0    1 o   85.968   3.6333   61.392   7.1932   61.392   7.1932   61.392   7.1932   85.968   5.1382   85.968   5.1382 0.000000 0.000000 
1 1 1   -2    0    2 o   84.830   3.5870   59.764   7.0074   59.764   7.0074   59.764   7.0074   84.830   5.0727   84.830   5.0727 0.000000 0.000000 
1 1 1   -2    0    3 o  121.329   3.5830  121.535   10.054  121.535   10.054  121.535   10.054  121.329   5.0671  121.329   5.0671 0.000000 0.000000 
1 1 1   -2    0    4 o   50.416   3.8355   21.594   4.3585   21.594   4.3585   21.594   4.3585   50.416   5.4242   50.416   5.4242 0.000000 0.000000 
1 1 1   -2    0    5 o   69.407   3.6310   40.211   5.7781   40.211   5.7781   40.211   5.7781   69.407   5.1350   69.407   5.1350 0.000000 0.000000 
1 1 1   -2    0    6 o   65.879   5.3404   37.067   7.8910   37.067   7.8910   37.067   7.8910   65.879   7.5525   65.879   7.5525 -0.000000 0.000000 
1 1 1   -2    0    7 o  102.733   3.6009   87.384   8.5416   87.384   8.5416   87.384   8.5416  102.733   5.0925  102.733   5.0925 -0.000000 0.000000 
1 1 1   -2    0    8 o  144.523   3.5942  172.505   12.028  172.505   12.028  172.505   12.028  144.523   5.0830  144.523   5.0830 -0.000000 0.000000 
1 1 1   -2    0    9 o   81.519   3.7101   55.360   6.9559   55.360   6.9559   55.360   6.9559   81.519   5.2469   81.519   5.2469 -0.000000 0.000000 
1 1 1   -2    0   10 o  172.911   5.3271  247.932   21.295  247.932   21.295  247.932   21.295  172.911   7.5336  172.911   7.5336 0.000000 0.000000 
1 1 1   -2    0   11 o  148.845   3.6451  182.752   12.563  182.752   12.563  182.752   12.563  148.845   5.1549  148.845   5.1549 0.000000 0.000000 
1 1 1   -2    0   12 o  208.968   5.4690  360.762   26.454  360.762   26.454  360.762   26.454  208.968   7.7343  208.968   7.7343 -0.000000 0.000000 
1 1 1   -2    0   13 o  462.478   7.3078  1765.22   78.386  1765.22   78.386  1765.22   78.386  462.478   10.335  462.478   10.335 0.000000 0.000000 
1 1 1   -2    0   14 f  180.254   3.7732  267.739   15.761  267.739   15.761  267.739   15.761  180.254   5.3361  180.254   5.3361 0.000000 0.000000 
1 1 1   -2    0   15 o  114.904   3.8128  109.250   10.121  109.250   10.121  109.250   10.121  114.904   5.3921  114.904   5.3921 0.000000 0.000000 
1 1 1   -2    0   16 o  447.003   7.6162  1654.31   78.946  1654.31   78.946  1654.31   78.946  447.003   10.771  447.003   10.771 -0.000000 0.000000 
1 1 1   -2    0   17 o  126.398   3.8085  132.228   11.132  132.228   11.132  132.228   11.132  126.398   5.3861  126.398   5.3861 0.000000 0.000000 
1 1 1   -2    0   18 o   24.605   7.8847   7.2898   4.8594   7.2898   4.8594   7.2898   4.8594   24.605   11.151   24.605   11.151 -0.000000 0.000000 
1 1 1   -2    0   19 o  177.205   3.4960  259.122   14.360  259.122   14.360  259.122   14.360  177.205   4.9442  177.205   4.9442 -0.000000 0.000000 
1 1 1   -2    0   21 o   52.602   5.3709   24.397   6.1624   24.397   6.1624   24.397   6.1624   52.602   7.5956   52.602   7.5956 -0.000000 0.000000 
1 1 1   -2    0   22 o   19.516   7.9263   4.2360   5.7278   4.2360   5.7278   4.2360   5.7278   19.516   11.210   19.516   11.210 0.000000 0.000000 
1 1 1   -2    0   23 o   17.070   6.9932   3.1302   4.5190   3.1302   4.5190   3.1302   4.5190   17.070   9.8898   17.070   9.8898 0.000000 0.000000 
1 1 1   -2    0   25 o   18.336   8.4653  -0.1266   8.8306  -0.1266   8.8306  -0.1266   8.8306   18.336   11.972   18.336   11.972 0.000000 0.000000 
1 1 1   -2    1    1 o   78.618   3.6334   50.678   4.6739   48.724   6.3070   53.060   6.9611   76.948   4.9921   80.288   5.2806 -3.339684 7.266814 
1 1 1   -2    1    2 o   76.023   3.6127   46.598   4.4311   42.889   5.6729   52.403   7.0966   72.226   4.7838   79.820   5.4151 -7.593697 7.225463 
1 1 1   -2    1    3 o  264.852   4.3676  574.352   18.714  563.814   24.356  589.537   29.238  261.926   5.6637  267.779   6.6503 -5.853302 8.735163 
1 1 1   -2    1    4 o  277.356   5.6276  629.970   23.583  641.412   42.925  625.023   28.224  279.010   9.3703  275.703   6.2350 3.306671 11.25512 
1 1 1   -2    1    5 o  130.250   3.5844  138.440   7.5158  134.657   9.6565  144.254   11.970  128.020   4.5941  132.480   5.5033 -4.459335 7.168819 
1 1 1   -2    1    6 o  256.683   4.0635  541.909   17.111  541.187   24.696  542.576   23.730  256.509   5.8640  256.857   5.6268 -0.3485413 8.126987 
1 1 1   -2    1    7 o  380.129   7.1846  1195.76   42.166  1192.47   51.502  1202.43   73.436  379.943   8.2559  380.314   11.761 -0.3706665 14.36912 
1 1 1   -2    1    8 o  179.475   3.7062  265.447   10.870  268.086   16.214  263.293   14.649  180.245   5.4787  178.704   4.9927 1.540695 7.412349 
1 1 1   -2    1    9 o  145.261   3.5776  173.872   8.5090  175.713   12.539  172.302   11.585  145.951   5.2325  144.572   4.8805 1.378693 7.155291 
1 1 1   -2    1   10 o  230.779   3.9007  438.872   14.707  441.881   21.947  436.419   19.815  231.447   5.7755  230.110   5.2447 1.337708 7.801468 
1 1 1   -2    1   11 o  240.161   3.9448  474.688   15.530  473.064   21.355  476.513   22.627  239.743   5.4251  240.579   5.7284 -0.8367767 7.889632 
1 1 1   -2    1   12 o  258.479   4.1899  549.893   17.745  549.903   25.940  549.883   24.328  258.460   6.1128  258.498   5.7320 -0.3808594E-01 8.379892 
1 1 1   -2    1   13 o  143.608   3.5749  167.036   7.9602  162.036   9.6985  177.358   13.935  140.405   4.2071  146.812   5.7809 -6.406982 7.149722 
1 1 1   -2    1   14 o  118.273   3.8122  114.367   7.3098  119.649   11.379  110.656   9.5380  120.564   5.7485  115.982   5.0087 4.582100 7.624443 
1 1 1   -2    1   15 o  122.142   5.0330  119.451   8.5923  116.311   9.7826  130.049   17.973  118.885   5.0118  125.400   8.7296 -6.515160 10.06592 
1 1 1   -2    1   16 o  201.555   5.6973  324.629   15.158  355.406   34.361  317.194   16.890  206.854   10.117  196.256   5.2415 10.59804 11.39453 
1 1 1   -2    1   17 o  160.270   3.4512  211.603   9.0371  209.649   12.166  214.007   13.498  159.480   4.6465  161.061   5.1042 -1.581207 6.902365 
1 1 1   -2    1   18 o  147.148   3.4168  176.424   7.8792  186.179   13.465  171.345   9.7162  150.095   5.4641  144.200   4.1038 5.895126 6.833564 
1 1 1   -2    1   19 o   90.765   4.1380   66.536   6.0227   75.705   9.8509   61.063   7.6108   95.582   6.2772   85.947   5.3933 9.634499 8.275917 
1 1 1   -2    1   20 o   45.496   6.7952   20.374   4.9269   26.741   6.2186   9.6386   8.0750   56.558   6.6967   34.433   11.826 22.12467 13.59043 
1 1 1   -2    1   21 o   94.236   5.5654   68.884   6.9640   86.796   16.089   64.754   7.7253  100.321   9.7676   88.151   5.3376 12.16961 11.13086 
1 1 1   -2    1   22 o   88.237   4.2369   65.380   6.1377   66.529   8.7380   64.260   8.6230   89.006   5.9793   87.467   6.0045 1.539528 8.473887 
1 1 1   -2    1   23 o   64.021   4.7120   34.566   4.9403   32.328   6.7027   37.227   7.3101   61.781   6.6078   66.262   6.7193 -4.480949 9.423976 
1 1 1   -2    1   24 o   37.848   6.4056   12.926   3.9734   9.7553   5.4376   16.559   5.8205   32.768   9.5328   42.927   8.5586 -10.15865 12.81115 
1 1 1   -2    1   25 o  119.439   4.2767  119.075   8.1494  127.840   13.377  113.902   10.276  122.509   6.6507  116.369   5.3785 6.139626 8.553392 
1 1 1   -2    2    1 o  341.549   7.2492  951.863   37.330  935.249   44.508  991.272   68.549  336.947   8.0453  346.151   12.061 -9.203583 14.49835 
1 1 1   -2    2    2 o  378.341   6.1862  1174.31   37.973  1153.18   49.795  1203.68   58.700  374.361   8.1014  382.321   9.3512 -7.960541 12.37244 
1 1 1   -2    2    3 f  218.897   3.8878  393.827   13.973  392.710   19.812  394.932   19.709  218.587   5.5204  219.207   5.4760 -0.6194458 7.775694 
1 1 1   -2    2    4 o  349.609   5.6014  1005.57   32.024  1005.20   43.386  1006.01   47.466  349.574   7.5591  349.645   8.2683 -0.7070923E-01 11.20288 
1 1 1   -2    2    5 o  226.374   5.3873  421.437   20.023   0.0000   0.0000  421.437   20.023  ?   ?   226.374   5.3873      ?      ? 
1 1 1   -2    2    6 o  198.408   3.6068  323.673   11.746  322.495   16.388  324.918   16.843  198.040   5.0401  198.775   5.1608 -0.7345276 7.213631 
1 1 1   -2    2    7 o  151.857   3.6723  186.919   8.6318  198.361   15.161  181.430   10.500  155.182   5.9503  148.531   4.3055 6.651199 7.344595 
1 1 1   -2    2    8 o  312.343   4.9507  805.208   25.326  794.668   34.527  817.484   37.263  310.195   6.7793  314.491   7.2165 -4.296204 9.901367 
1 1 1   -2    2    9 f  242.149   4.0059  483.983   15.924  485.085   22.719  482.918   22.327  242.410   5.7081  241.888   5.6218 0.5218658 8.011718 
1 1 1   -2    2   10 o  153.554   3.6351  193.329   8.9996  198.650   14.221  189.774   11.623  155.265   5.5784  151.843   4.6622 3.422501 7.270129 
1 1 1   -2    2   11 o  388.853   8.4438  1248.63   53.909   0.0000   0.0000  1248.63   53.909  ?   ?   388.853   8.4438      ?      ? 
1 1 1   -2    2   12 o  222.055   3.9183  405.630   14.285  404.514   20.145  406.758   20.261  221.749   5.5330  222.362   5.5496 -0.6127014 7.836638 
1 1 1   -2    2   13 o  356.163   7.1629  1050.53   41.401  1061.10   54.708  1036.38   63.333  358.458   9.2956  353.867   10.901 4.591339 14.32588 
1 1 1   -2    2   14 o  189.731   3.6855  295.877   11.464  301.660   16.733  290.762   15.738  191.467   5.3229  187.995   5.0988 3.472412 7.371001 
1 1 1   -2    2   15 o  194.091   3.5834  309.965   11.394  308.630   15.593  311.495   16.691  193.659   4.9041  194.523   5.2261 -0.8648224 7.166761 
1 1 1   -2    2   16 o  359.512   7.1312  1072.41   41.055  1076.09   65.780  1070.06   52.545  359.573   11.142  359.451   8.9033 0.1218262 14.26247 
1 1 1   -2    2   17 o  120.701   3.6440  109.929   5.6050  104.486   6.1417  137.055   13.711  112.701   3.3191  128.702   6.4883 -16.00197 7.287976 
1 1 1   -2    2   18 o  117.760   4.0928  109.899   7.3652  102.374   8.7863  127.682   13.507  111.394   4.8040  124.126   6.6277 -12.73148 8.185696 
1 1 1   -2    2   19 o  244.463   4.2393  495.181   17.015  490.185   24.096  500.149   24.028  243.218   6.0342  245.708   5.9561 -2.489059 8.478593 
1 1 1   -2    2   20 o  131.643   3.9640  143.950   8.5145  140.689   11.367  148.118   12.852  130.044   5.3238  133.242   5.8747 -3.197983 7.928057 
1 1 1   -2    2   21 o   98.700   4.7326   82.450   7.4902   79.155   11.802   84.672   9.6927   96.768   7.4279  100.631   5.8664 -3.862938 9.465116 
1 1 1   -2    2   22 o   33.553   6.4299   9.9996   3.6728   7.9242   5.1059   12.225   5.2872   30.141   9.3468   36.965   8.8323 -6.823940 12.85973 
1 1 1   -2    2   23 o  123.332   4.7838  129.562   9.4634  131.416   12.213  126.776   14.970  124.895   5.9559  121.769   7.4878 3.125412 9.567643 
1 1 1   -2    2   24 o   73.506   6.0256   48.528   6.8247   52.267   8.5487   41.958   11.333   78.360   6.6446   68.652   10.054 9.708488 12.05126 
1 1 1   -2    2   25 o  123.940   4.1907  129.177   8.3962  135.809   13.205  124.677   10.878  126.290   6.3684  121.590   5.4491 4.700455 8.381477 
1 1 1   -2    3    1 o  197.819   3.7862  320.309   12.169  330.106   18.730  313.154   16.008  200.413   5.6921  195.225   4.9941 5.188370 7.572424 
1 1 1   -2    3    2 o  187.593   3.6334  288.709   11.159  295.477   16.494  282.997   15.153  189.611   5.2983  185.575   4.9733 4.035233 7.266722 
1 1 1   -2    3    3 o  143.303   4.8322  158.051   7.9729  184.480   21.828  153.983   8.5646  149.687   8.8817  136.919   3.8098 12.76746 9.664303 
1 1 1   -2    3    4 o  287.066   5.7806  675.295   25.993  688.842   44.129  668.098   32.165  289.141   9.2955  284.990   6.8741 4.150543 11.56113 
1 1 1   -2    3    5 o  293.138   4.6713  707.266   22.481  710.259   31.651  704.220   31.937  293.768   6.5621  292.507   6.6499 1.261566 9.342541 
1 1 1   -2    3    6 o  195.613   4.5288  315.772   13.941  313.884   23.277  316.828   17.408  195.047   7.2685  196.179   5.4046 -1.132813 9.057653 
1 1 1   -2    3    7 o   37.031   4.1542   11.439   2.4611   10.063   3.3848   12.982   3.5850   34.388   6.2240   39.674   5.5036 -5.285927 8.308307 
1 1 1   -2    3    8 o  294.716   7.1419  718.235   34.559  718.235   34.559   0.0000   0.0000  294.716   7.1419  ?   ?       ?      ? 
1 1 1   -2    3    9 o  169.118   3.6794  233.729   9.7548  243.552   16.612  228.559   12.051  171.683   5.8932  166.553   4.4071 5.130066 7.358780 
1 1 1   -2    3   10 o  300.684   5.7299  748.050   26.876  749.480   45.805  747.299   33.190  300.515   9.2833  300.852   6.7191 -0.3376160 11.45978 
1 1 1   -2    3   11 o  192.389   3.7792  304.074   11.811  300.900   15.571  308.375   18.125  191.243   4.9591  193.536   5.7040 -2.292969 7.558309 
1 1 1   -2    3   12 o   78.885   3.8735   50.968   4.9979   48.887   6.7284   53.529   7.4650   77.101   5.3151   80.669   5.6362 -3.568123 7.747069 
1 1 1   -2    3   13 o  115.958   3.7757  109.813   7.0860  106.090   9.2028  115.235   11.105  113.579   4.9350  118.338   5.7157 -4.758667 7.551375 
1 1 1   -2    3   14 o   91.590   3.9444   68.105   5.8554   74.779   9.1944   63.551   7.5946   95.300   5.8761   87.880   5.2635 7.419998 7.888832 
1 1 1   -2    3   15 o  227.692   4.0240  427.056   15.036  428.438   20.958  425.591   21.585  228.083   5.5965  227.300   5.7837 0.7836914 8.048078 
1 1 1   -2    3   16 f  255.995   4.8723  534.074   19.775  515.437   24.722  567.178   32.949  250.042   6.0220  261.949   7.6610 -11.90755 9.744501 
1 1 1   -2    3   17 o   77.210   5.5938   48.543   6.3883   51.726   12.175   47.333   7.5044   78.740   9.4174   75.680   6.0394 3.060066 11.18759 
1 1 1   -2    3   18 o   39.177   8.3165   13.249   5.1840   13.249   5.1840   0.0000   0.0000   39.177   8.3165  ?   ?       ?      ? 
1 1 1   -2    3   19 o   40.691   8.4342   14.378   5.4498   14.378   5.4498   0.0000   0.0000   40.691   8.4342  ?   ?       ?      ? 
1 1 1   -2    3   20 o   39.840   5.9734   13.716   3.8738   17.777   5.6586   10.135   5.3143   45.856   7.5156   33.824   9.2865 12.03294 11.94671 
1 1 1   -2    3   21 o   47.530   5.6571   18.502   4.1695   28.220   6.6715   12.274   5.3411   57.875   7.0210   37.185   8.8722 20.68969 11.31415 
1 1 1   -2    3   22 o   50.588   7.3225   25.086   5.5450   16.867   9.7466   29.019   6.7425   42.637   12.856   58.540   7.0151 -15.90337 14.64497 
1 1 1   -2    3   23 o   96.183   4.4937   73.512   6.6870   65.148   8.0212   92.569   12.108   88.088   5.5460  104.279   7.0720 -16.19112 8.987331 
1 1 1   -2    3   24 o   86.023   4.6330   62.036   6.4959   56.783   8.5768   69.102   9.9480   81.876   6.3802   90.169   6.7195 -8.293770 9.266013 
1 1 1   -2    3   25 o   57.389   5.5464   28.629   5.2104   25.755   7.2132   31.765   7.5345   54.275   8.0945   60.502   7.5848 -6.227371 11.09281 
1 1 1   -2    4    1 o  345.422   6.6734  982.245   36.543  983.480   60.091  981.521   46.032  345.457   10.594  345.386   8.1175 0.7067871E-01 13.34672 
1 1 1   -2    4    2 o  462.698   7.9065  1762.23   59.940  1808.92   88.098  1721.99   81.790  468.344   11.457  457.052   10.899 11.29218 15.81299 
1 1 1   -2    4    3 o  293.723   6.6609  699.538   28.706  738.114   55.357  685.350   33.572  298.880   11.281  288.565   7.0860 10.31448 13.32171 
1 1 1   -2    4    4 o  171.383   3.6499  240.704   10.100  237.155   13.095  245.916   15.868  169.853   4.6956  172.914   5.5892 -3.060944 7.299888 
1 1 1   -2    4    5 o  299.260   4.8919  738.161   23.858  738.842   36.000  737.628   31.860  299.309   7.3256  299.212   6.4852 0.9707642E-01 9.783840 
1 1 1   -2    4    6 o  128.270   3.5468  135.395   7.4679  134.885   10.438  135.930   10.688  128.026   4.9659  128.514   5.0655 -0.4883423 7.093603 
1 1 1   -2    4    7 o  187.951   3.5343  290.302   10.727  294.838   16.821  287.194   13.925  189.129   5.4170  186.773   4.5411 2.355789 7.068588 
1 1 1   -2    4    8 o   78.247   3.6608   50.426   4.6984   52.040   6.8342   48.980   6.4697   79.428   5.2406   77.067   5.1130 2.361198 7.321648 
1 1 1   -2    4    9 o  240.154   4.1423  475.829   16.313  482.159   23.734  470.162   22.459  241.638   5.9824  238.670   5.7312 2.967804 8.284638 
1 1 1   -2    4   10 o  148.068   3.6595  180.380   8.8745  182.358   13.049  178.679   12.105  148.809   5.3409  147.328   5.0042 1.480484 7.318968 
1 1 1   -2    4   11 o  288.280   4.8347  684.786   22.880  675.177   32.010  694.824   32.716  286.217   6.8116  290.343   6.8629 -4.125854 9.669396 
1 1 1   -2    4   12 o  184.396   4.8884  277.759   12.890  284.863   25.705  275.373   14.898  185.804   8.4260  182.988   4.9588 2.816299 9.776863 
1 1 1   -2    4   13 o  294.564   6.7744  705.129   28.924  691.455   33.598  744.278   56.848  289.637   7.0651  299.490   11.561 -9.853119 13.54888 
1 1 1   -2    4   14 o  237.865   4.9093  465.428   18.716  462.113   23.955  470.623   29.986  236.882   6.1593  238.848   7.6464 -1.966751 9.818583 
1 1 1   -2    4   15 o   46.202   5.9213   18.214   4.3435   15.165   6.2830   21.004   6.0113   41.967   9.3570   50.437   7.2591 -8.469910 11.84259 
1 1 1   -2    4   16 o  247.378   4.3005  502.728   17.030  494.327   21.703  516.191   27.473  244.848   5.3987  249.908   6.6957 -5.060760 8.601045 
1 1 1   -2    4   17 o   50.379   5.2563   21.118   4.2000   17.060   5.6711   26.048   6.2506   44.666   8.0283   56.093   6.7869 -11.42779 10.51263 
1 1 1   -2    4   18 o   66.271   5.6493   37.973   5.9054   44.334   7.8226   29.544   9.0046   73.132   6.5149   59.411   9.2312 13.72054 11.29868 
1 1 1   -2    4   19 o   63.237   4.5662   33.187   4.7301   31.801   6.4311   34.820   6.9814   61.819   6.3361   64.654   6.5767 -2.834778 9.132302 
1 1 1   -2    4   20 o   69.821   5.0836   40.165   5.7118   30.319   7.5752   53.140   8.6956   59.976   7.6927   79.665   6.6480 -19.68914 10.16728 
1 1 1   -2    4   21 o  133.178   3.8423  147.330   8.3337  144.494   11.057  151.059   12.680  131.811   5.1091  134.545   5.7402 -2.733597 7.684589 
1 1 1   -2    4   22 o  126.825   4.1346  129.525   7.9612  121.725   9.4644  148.397   14.722  120.966   4.7653  132.684   6.7580 -11.71793 8.269114 
1 1 1   -2    4   23 o  147.918   6.0337  177.894   10.699  172.839   11.614  206.229   27.499  143.852   4.9173  151.984   11.020 -8.132309 12.06742 
1 1 1   -2    4   24 o   76.239   5.5083   50.318   6.5717   50.798   8.1860   49.448   11.022   77.331   6.4473   75.146   8.9331 2.185387 11.01668 
1 1 1   -2    5    1 o  308.528   6.0778  789.529   30.442  816.964   40.559  754.135   46.068  314.824   7.8466  302.232   9.2838 12.59207 12.15555 
1 1 1   -2    5    2 o  335.711   7.4490  916.761   36.642  964.841   70.748  899.137   42.835  341.121   12.632  330.301   7.8985 10.82031 14.89799 
1 1 1   -2    5    3 f   56.122   4.5704   26.430   4.0172   27.768   5.0536   24.133   6.6212   58.112   5.2967   54.132   7.4499 3.979824 9.140839 
1 1 1   -2    5    4 o   69.734   3.6050   39.984   4.1257   41.134   5.9432   38.914   5.7318   70.700   5.1199   68.767   5.0766 1.932930 7.210058 
1 1 1   -2    5    5 o  113.516   3.5333  105.498   6.5180  109.751   10.042  102.401   8.5684  115.466   5.2967  111.566   4.6777 3.899338 7.066550 
1 1 1   -2    5    6 o   54.941   3.7468   24.727   3.3674   27.711   4.9937   22.238   4.5603   57.962   5.2473   51.919   5.3497 6.043148 7.493590 
1 1 1   -2    5    7 o  106.396   5.1218   93.716   8.9303   94.495   13.060   93.032   12.239  106.784   7.4490  106.008   7.0316 0.7757111 10.24364 
1 1 1   -2    5    8 o  203.361   3.9089  340.149   12.895  332.424   16.889  350.949   19.969  200.693   5.1253  206.029   5.9032 -5.336945 7.817745 
1 1 1   -2    5    9 o  199.184   4.0379  327.578   13.105  322.153   19.699  331.885   17.553  197.650   6.0702  200.717   5.3264 -3.067215 8.075768 
1 1 1   -2    5   10 o  184.178   3.7906  276.196   10.952  269.445   13.532  289.010   18.645  181.012   4.5532  187.344   6.0616 -6.332062 7.581208 
1 1 1   -2    5   11 o  322.689   5.3978  857.398   28.546  869.195   41.771  847.059   39.103  324.737   7.8344  320.641   7.4276 4.096802 10.79567 
1 1 1   -2    5   12 f   87.318   3.7764   62.289   5.3719   59.520   7.1014   65.993   8.2135   85.073   5.0841   89.563   5.5855 -4.489616 7.552886 
1 1 1   -2    5   13 f  320.193   6.1582  844.624   30.907  854.296   52.272  839.424   38.324  321.310   9.9085  319.076   7.3154 2.234070 12.31636 
1 1 1   -2    5   14 o  258.106   4.6890  549.598   19.854  527.844   28.225  570.904   27.933  253.019   6.7943  263.192   6.4641 -10.17230 9.378000 
1 1 1   -2    5   15 o  378.803   6.2114  1188.92   38.509  1188.68   52.416  1189.21   56.763  378.901   8.4255  378.705   9.1290 0.1956482 12.42290 
1 1 1   -2    5   16 o   90.881   4.1252   68.148   6.1509   66.271   8.5017   70.209   8.9101   89.575   5.7807   92.187   5.8867 -2.612389 8.250484 
1 1 1   -2    5   17 o   90.018   4.1793   66.845   6.1681   63.769   8.4524   70.350   9.0215   87.813   5.8625   92.222   5.9581 -4.408997 8.358652 
1 1 1   -2    5   18 o  251.656   6.2918  526.368   25.191  516.691   31.786  542.710   41.307  249.112   7.7714  254.201   9.8971 -5.089218 12.58361 
1 1 1   -2    5   19 o   52.099   4.9567   22.626   4.2353   21.339   5.8460   24.047   6.1444   50.539   7.0452   53.659   6.9743 -3.120335 9.913419 
1 1 1   -2    5   20 o  117.339   5.4582  114.468   10.515  114.468   10.515   0.0000   0.0000  117.339   5.4582  ?   ?       ?      ? 
1 1 1   -2    5   21 o   48.599   5.6788   19.305   4.2533   12.294   5.4456   30.274   6.8112   37.211   9.0095   59.987   6.9155 -22.77580 11.35763 
1 1 1   -2    5   22 o  162.439   3.9448  220.548   10.498  218.813   14.359  222.541   15.387  161.845   5.4038  163.032   5.7484 -1.187836 7.889604 
1 1 1   -2    5   23 o  117.589   5.1925  119.249   9.5958  113.529   15.821  122.578   12.069  114.633   8.4061  120.544   6.0980 -5.910728 10.38500 
1 1 1   -2    5   24 o  116.871   4.3215  113.824   8.0582  107.351   10.137  124.936   13.282  112.822   5.4724  120.920   6.6899 -8.097343 8.643085 
1 1 1   -2    6    1 o   72.007   5.1038   42.703   5.9989   42.205   8.0392   43.329   9.0113   71.551   6.8432   72.463   7.5741 -0.9124603 10.20765 
1 1 1   -2    6    2 o   80.168   4.3244   52.031   4.8997   51.165   5.6194   54.777   10.006   78.873   4.3393   81.462   7.4813 -2.588776 8.648723 
1 1 1   -2    6    3 o  139.420   3.5797  155.314   7.4299  170.919   14.127  149.347   8.7356  144.057   5.9728  134.783   3.9475 9.274033 7.159389 
1 1 1   -2    6    4 o  134.023   3.5415  145.226   7.3220  140.324   8.8689  155.717   12.976  130.603   4.1360  137.444   5.7501 -6.841125 7.083084 
1 1 1   -2    6    5 o  279.149   4.5894  643.333   20.948  645.582   31.089  641.462   28.350  279.522   6.7741  278.776   6.1938 0.7457886 9.178885 
1 1 1   -2    6    6 o   64.846   4.4190   34.819   4.4650   34.972   5.5143   34.526   7.6089   65.122   5.1573   64.569   7.1772 0.5523300 8.837977 
1 1 1   -2    6    7 o   40.711   5.7220   13.687   3.8248   0.0000   0.0000   13.687   3.8248  ?   ?    40.711   5.7220      ?      ? 
1 1 1   -2    6    8 o  158.711   4.1760  207.960   10.864  200.438   15.635  214.983   15.107  155.909   6.1078  161.514   5.6966 -5.604523 8.352027 
1 1 1   -2    6    9 o  154.051   3.6443  189.335   8.4029  181.383   9.9096  209.686   15.853  148.536   4.0633  159.566   6.0509 -11.03011 7.288661 
1 1 1   -2    6   10 o  151.637   7.5146  189.632   18.709   0.0000   0.0000  189.632   18.709  ?   ?   151.637   7.5146      ?      ? 
1 1 1   -2    6   11 o  231.843   4.1316  442.286   15.721  444.491   22.569  440.208   21.911  232.397   5.9149  231.289   5.7700 1.108322 8.263146 
1 1 1   -2    6   12 o  193.934   5.6939  296.641   13.802  289.575   15.121  331.909   33.782  187.633   4.9083  200.234   10.276 -12.60017 11.38781 
1 1 1   -2    6   13 o   72.378   4.0484   42.880   4.7905   40.616   6.4268   45.711   7.1862   70.245   5.5724   74.511   5.8741 -4.265259 8.096704 
1 1 1   -2    6   14 o   75.926   4.6271   46.830   5.7128   38.887   7.6170   57.043   8.6373   68.664   6.7564   83.187   6.3239 -14.52284 9.254169 
1 1 1   -2    6   15 o  296.130   5.7184  726.567   26.800  729.941   33.733  720.794   44.128  297.365   6.9093  294.896   9.1139 2.469543 11.43682 
1 1 1   -2    6   16 o  128.902   3.9283  134.957   7.9985  129.384   9.9355  145.220   13.483  125.271   4.8306  132.533   6.1962 -7.261757 7.856659 
1 1 1   -2    6   17 o  134.428   5.2417  134.896   7.1982  131.033   7.5783  170.536   23.017  126.162   3.6585  142.694   9.8243 -16.53268 10.48343 
1 1 1   -2    6   18 o  155.458   3.8176  199.854   9.7434  200.274   13.873  199.446   13.688  155.612   5.4297  155.303   5.3680 0.3093109 7.635219 
1 1 1   -2    6   19 o   23.535   6.1448   3.5211   3.2191   1.6422   4.5184   5.4578   4.5874   20.848   8.4594   26.223   8.9149 -5.374643 12.28969 
1 1 1   -2    6   20 f   94.745   3.9936   74.861   6.1972   74.043   8.4528   75.812   9.1126   94.236   5.4631   95.254   5.8267 -1.018021 7.987237 
1 1 1   -2    6   21 o   73.703   6.2317   49.688   6.9857   36.241   11.183   58.292   8.9458   64.241   10.603   83.166   6.5514 -18.92530 12.46331 
1 1 1   -2    6   22 o   63.602   5.9418   35.424   5.7550   36.571   7.0275   33.089   10.028   65.786   6.5062   61.418   9.9444 4.368713 11.88363 
1 1 1   -2    6   23 o   31.207   5.8250   7.5885   3.7521   16.396   5.3911  -0.6853   5.2252   42.968   7.9341   19.446   8.5306 23.52184 11.64994 
1 1 1   -2    6   24 o   88.766   5.2122   66.093   7.1909   71.060   12.521   63.648   8.7838   90.692   8.4091   86.839   6.1607 3.852631 10.42433 
1 1 1   -2    7    1 o  132.853   3.0664  142.831   6.3293  152.957   11.054  137.891   7.7202  136.238   4.9417  129.468   3.6318 6.769348 6.132741 
1 1 1   -2    7    3 o  197.000   4.1135  320.231   13.297  334.683   18.857  305.941   18.752  201.441   5.7015  192.560   5.9311 8.880569 8.227076 
1 1 1   -2    7    4 o  170.962   4.9556  237.694   11.645  234.577   13.203  248.611   24.707  168.781   4.7644  173.143   8.6910 -4.361893 9.911222 
1 1 1   -2    7    5 o  131.213   3.6185  140.982   7.6283  137.274   9.7657  146.787   12.218  129.072   4.6082  133.354   5.5802 -4.281830 7.237024 
1 1 1   -2    7    6 o  190.702   3.6387  300.153   11.391  300.763   16.254  299.564   15.969  190.885   5.1862  190.520   5.1052 0.3647766 7.277308 
1 1 1   -2    7    7 o   71.614   3.6811   42.236   4.3281   42.460   6.1447   42.016   6.0973   71.802   5.2123   71.426   5.1993 0.3759079 7.362109 
1 1 1   -2    7    8 o  102.450   3.6642   86.092   6.1212   88.814   9.2749   83.992   8.1477  103.866   5.4387  101.033   4.9117 2.832695 7.328345 
1 1 1   -2    7    9 o  131.756   3.6713  142.652   7.9109  140.626   10.690  145.105   11.763  130.736   4.9800  132.776   5.3957 -2.039963 7.342588 
1 1 1   -2    7   10 o   52.562   5.6315   22.726   4.8599   22.726   4.8599   0.0000   0.0000   52.562   5.6315  ?   ?       ?      ? 
1 1 1   -2    7   11 o  270.965   4.7387  604.438   21.074  612.235   30.288  597.120   29.341  272.650   6.7660  269.280   6.6363 3.370300 9.477316 
1 1 1   -2    7   12 o  219.087   4.3397  390.753   15.379  370.667   19.882  420.668   24.263  212.204   5.7065  225.969   6.5398 -13.76514 8.679478 
1 1 1   -2    7   13 o  294.936   5.3859  711.303   25.627  683.558   33.006  753.424   40.667  287.891   6.9827  301.981   8.2022 -14.09015 10.77186 
1 1 1   -2    7   14 o  177.864   5.4184  253.461   11.857  273.996   29.352  249.456   12.961  181.627   9.8427  174.101   4.5342 7.526093 10.83688 
1 1 1   -2    7   15 o  200.990   4.2887  327.028   13.360  314.166   16.241  353.946   23.496  195.192   5.0678  206.787   6.9203 -11.59460 8.577467 
1 1 1   -2    7   16 o  262.281   4.6585  568.519   20.013  557.145   27.258  581.818   29.476  259.501   6.3976  265.061   6.7731 -5.559601 9.316912 
1 1 1   -2    7   17 o   99.741   3.8724   80.153   6.0951   75.113   7.5317   89.718   10.375   95.393   4.8088  104.088   6.0711 -8.694199 7.744865 
1 1 1   -2    7   18 o  189.283   3.5536  296.698   11.027  295.819   16.030  297.488   15.193  188.971   5.1665  189.595   4.8806 -0.6241760 7.107206 
1 1 1   -2    7   19 f  152.515   5.7357  183.254   9.2801  215.703   27.795  179.183   9.8450  157.867   10.723  147.163   4.0746 10.70413 11.47137 
1 1 1   -2    7   20 o   63.812   4.8226   33.069   4.9620   43.002   7.8498   26.460   6.4037   71.552   6.6819   56.073   6.9556 15.47831 9.645138 
1 1 1   -2    7   21 f   44.693   6.5681   12.503   4.2492   7.7570   4.7677   30.834   9.3695   29.786   8.9935   59.600   9.5749 -29.81361 13.13625 
1 1 1   -2    7   22 f   75.182   4.4791   47.737   5.5220   46.998   7.5967   48.564   8.0408   74.611   6.2013   75.754   6.4648 -1.142487 8.958238 
1 1 1   -2    7   24 o   39.016   9.5510   13.574   7.2152   18.347   12.135   10.964   8.9739   42.999   14.500   35.033   12.435 7.965611 19.10200 
1 1 1   -2    8    1 f  100.142   3.4134   81.929   5.5170   86.447   8.7369   78.932   7.1150  102.388   5.1972   97.896   4.4266 4.491211 6.826865 
1 1 1   -2    8    2 o   45.848   3.9935   17.369   2.9975   15.726   4.2078   19.061   4.2711   43.635   5.8732   48.061   5.4126 -4.425976 7.986950 
1 1 1   -2    8    3 f  134.073   4.6078  138.930   6.6011  136.025   7.0062  161.893   19.698  128.601   3.3182  139.545   8.5974 -10.94450 9.215548 
1 1 1   -2    8    4 o  223.265   4.2480  411.755   13.855  411.574   16.241  412.239   26.556  223.509   4.4258  223.021   7.2523 0.4881439 8.496073 
1 1 1   -2    8    5 o  140.106   5.3419  160.149   11.688  170.784   20.165  154.769   14.343  143.367   8.5667  136.845   6.3839 6.522446 10.68371 
1 1 1   -2    8    6 o  279.300   4.4137  642.935   20.185  651.108   29.741  635.955   27.485  280.899   6.4486  277.701   6.0280 3.197723 8.827320 
1 1 1   -2    8    7 o  125.061   3.9848  128.396   8.1711  121.393   11.218  136.311   11.926  121.439   5.6260  128.684   5.6447 -7.244644 7.969630 
1 1 1   -2    8    8 o  148.730   3.5857  176.875   7.7794  171.143   9.0406  193.228   15.270  144.292   3.8161  153.169   6.0718 -8.876190 7.171423 
1 1 1   -2    8    9 o  142.173   4.6729  163.042   9.0526  172.431   19.508  160.466   10.220  144.622   8.2157  139.723   4.4548 4.899521 9.345723 
1 1 1   -2    8   10 o   54.304   5.8641   24.266   5.2284   0.0000   0.0000   24.266   5.2284  ?   ?    54.304   5.8641      ?      ? 
1 1 1   -2    8   11 o  239.044   5.4868  466.373   19.748  459.023   23.529  483.888   36.321  236.115   6.0695  241.973   9.1423 -5.859009 10.97364 
1 1 1   -2    8   12 f  199.566   3.7832  325.865   11.918  334.497   19.917  321.050   14.875  201.549   6.0186  197.583   4.5854 3.966660 7.566330 
1 1 1   -2    8   13 o  189.152   4.1544  285.837   11.323  276.607   13.068  313.628   22.676  183.374   4.3406  194.931   7.0850 -11.55725 8.308875 
1 1 1   -2    8   14 o   87.873   3.9742   62.007   5.5662   57.298   6.9648   70.334   9.2604   83.405   5.0860   92.340   6.1080 -8.934517 7.948302 
1 1 1   -2    8   15 o  165.124   3.7786  221.116   9.4325  215.264   11.247  234.994   17.320  161.665   4.2371  168.583   6.2576 -6.918137 7.557153 
1 1 1   -2    8   16 o   96.430   4.9340   77.308   7.6060   77.907   9.7306   76.367   12.195   97.028   6.1081   95.832   7.7505 1.195763 9.868064 
1 1 1   -2    8   17 o   85.140   4.1759   56.190   5.5124   49.326   6.6185   71.734   9.9598   77.267   5.2171   93.013   6.5218 -15.74602 8.351767 
1 1 1   -2    8   18 o   82.625   4.6728   57.267   6.3029   52.287   9.1221   61.817   8.7189   79.082   7.0256   86.167   6.1629 -7.084984 9.345557 
1 1 1   -2    8   19 o   15.971   4.9689  -1.5561   2.4955  -3.0633   3.1624   0.9313   4.0626   12.848   6.0113   19.094   7.9134 -6.246106 9.937701 
1 1 1   -2    8   20 o   58.672   6.8773   28.992   6.6250   28.992   6.6250   0.0000   0.0000   58.672   6.8773  ?   ?       ?      ? 
1 1 1   -2    8   21 o  124.914   5.7612  130.692   11.816  130.692   11.816   0.0000   0.0000  124.914   5.7612  ?   ?       ?      ? 
1 1 1   -2    8   22 o   94.706   4.1826   75.534   6.5021   75.595   9.0960   75.471   9.2981   94.773   5.8456   94.640   5.9839 0.1329651 8.365285 
1 1 1   -2    8   23 o   34.455   6.7083   10.725   3.9090   9.1303   5.2118   12.775   5.9100   31.705   9.3643   37.204   9.6080 -5.499636 13.41656 
1 1 1   -2    9    1 o   73.697   3.8093   44.866   4.6066   44.095   6.5908   45.603   6.4413   73.069   5.4937   74.325   5.2784 -1.255501 7.618556 
1 1 1   -2    9    2 o   60.277   3.8502   29.963   3.8088   28.771   5.3286   31.208   5.4463   59.049   5.4962   61.505   5.3933 -2.455887 7.700368 
1 1 1   -2    9    3 o  203.100   3.7162  339.706   12.388  336.417   17.268  343.193   17.782  202.095   5.2041  204.106   5.3063 -2.011444 7.432330 
1 1 1   -2    9    4 o  195.969   7.7147  317.641   24.822  317.641   24.822   0.0000   0.0000  195.969   7.7147  ?   ?       ?      ? 
1 1 1   -2    9    5 o   17.947   5.4179  -0.6623   2.9660  -3.8756   4.5533   1.7061   3.9091   15.892   7.3598   20.002   7.9528 -4.109900 10.83577 
1 1 1   -2    9    6 o  237.049   5.7376  462.421   21.833  470.656   34.875  457.112   28.000  238.647   8.9006  235.452   7.2429 3.195526 11.47516 
1 1 1   -2    9    7 o  140.758   3.4500  161.287   7.6549  157.171   9.5133  168.847   12.893  138.272   4.1904  143.245   5.4819 -4.973907 6.900036 
1 1 1   -2    9    8 o  193.588   3.7032  307.543   11.613  312.199   18.014  304.232   15.191  194.812   5.6319  192.364   4.8099 2.448456 7.406343 
1 1 1   -2    9    9 o   91.350   3.6678   66.932   5.3169   62.443   6.6160   75.117   8.9344   87.151   4.6237   95.550   5.6950 -8.399643 7.335655 
1 1 1   -2    9   10 o  232.887   7.7780  447.406   29.741   0.0000   0.0000  447.406   29.741  ?   ?   232.887   7.7780      ?      ? 
1 1 1   -2    9   11 o  221.502   4.4442  397.911   15.588  381.722   19.430  427.151   26.112  215.363   5.4949  227.641   6.9864 -12.27783 8.888407 
1 1 1   -2    9   12 o  128.240   4.1955  135.740   8.6730  134.187   13.584  136.809   11.269  127.575   6.4853  128.906   5.3243 -1.330940 8.390932 
1 1 1   -2    9   13 o  147.548   3.7964  171.261   7.7760  164.714   8.8028  194.516   16.591  141.535   3.7880  153.560   6.5803 -12.02481 7.592719 
1 1 1   -2    9   14 o   34.294   5.4915   8.9152   3.1697   4.6078   4.0059   16.127   5.1833   24.479   8.3307   44.109   7.1572 -19.63021 10.98301 
1 1 1   -2    9   15 o   87.522   5.2785   65.670   7.3215   53.411   11.243   74.696   9.6472   80.041   8.5556   95.003   6.1848 -14.96233 10.55697 
1 1 1   -2    9   16 o  250.978   4.4345  517.611   17.591  506.125   21.961  538.172   29.383  247.429   5.4059  254.527   7.0311 -7.098251 8.869040 
1 1 1   -2    9   17 o  102.076   4.7207   87.766   7.7952   93.506   10.400   80.407   11.776  106.079   5.9712   98.073   7.3134 8.005562 9.441419 
1 1 1   -2    9   18 o   46.257   5.3182   18.170   3.9420   16.270   5.3611   20.406   5.8163   43.268   7.8349   49.245   7.1936 -5.976395 10.63644 
1 1 1   -2    9   19 o   72.111   9.0256   44.533   10.686   0.0000   0.0000   44.533   10.686  ?   ?    72.111   9.0256      ?      ? 
1 1 1   -2    9   20 o   95.215   5.7541   75.272   7.6741   82.282   15.915   73.149   8.7597   97.019   9.9909   93.411   5.7116 3.608749 11.50824 
1 1 1   -2    9   21 o  117.592   4.1000  116.338   7.9156  115.870   11.236  116.799   11.153  117.341   5.8321  117.843   5.7644 -0.5027084 8.200094 
1 1 1   -2    9   22 o   95.377   6.1600   73.777   9.0270   97.018   16.659   64.116   10.741  104.511   9.7082   86.243   7.5853 18.26785 12.32009 
1 1 1   -2    9   23 o   66.522   4.9620   33.655   5.1137   25.586   6.1302   52.114   9.2721   54.883   6.8030   78.160   7.2253 -23.27732 9.923990 
1 1 1   -2   10    1 o  255.389   5.0211  539.779   20.619  545.470   26.674  531.330   32.503  257.211   6.3162  253.566   7.8072 3.645126 10.04223 
1 1 1   -2   10    2 o  303.455   5.2123  752.605   25.155  788.036   41.468  731.978   31.641  308.879   8.1769  298.031   6.4661 10.84769 10.42464 
1 1 1   -2   10    3 o   68.451   4.2439   38.758   4.7318   44.545   6.7121   33.042   6.6716   73.568   5.5569   63.334   6.4158 10.23354 8.487776 
1 1 1   -2   10    4 o  203.936   4.6342  342.625   14.599  342.350   17.845  343.180   25.390  203.948   5.3290  203.925   7.5831 0.2294922E-01 9.268369 
1 1 1   -2   10    5 o  111.946   5.4354  102.228   9.7734  108.808   15.736   98.096   12.470  114.797   8.3489  109.095   6.9619 5.701759 10.87072 
1 1 1   -2   10    6 o   81.532   5.6728   54.771   7.5911   52.720   10.628   56.907   10.847   79.971   8.0941   83.092   7.9504 -3.120987 11.34569 
1 1 1   -2   10    7 o  200.437   5.5277  330.244   17.869  325.831   23.122  336.789   28.158  198.859   7.0818  202.015   8.4894 -3.155106 11.05539 
1 1 1   -2   10    8 o   51.203   4.0651   21.371   3.4013   19.260   4.5592   24.020   5.1078   48.379   5.7397   54.027   5.7582 -5.648674 8.130266 
1 1 1   -2   10    9 f  204.683   4.3764  344.338   14.692  331.017   20.214  359.255   21.391  200.499   6.1404  208.866   6.2377 -8.366898 8.752851 
1 1 1   -2   10   10 o  531.033   8.8159  2337.29   75.867  2393.39  117.704  2297.41   99.230  535.951   13.376  526.114   11.487 9.836853 17.63179 
1 1 1   -2   10   11 o  240.490   4.2826  473.362   16.506  491.154   26.607  462.230   21.046  244.048   6.6402  236.932   5.4102 7.115875 8.565137 
1 1 1   -2   10   12 o  216.845   4.7103  385.901   16.345  378.950   20.809  397.097   26.408  214.425   5.9106  219.265   7.3355 -4.839798 9.420509 
1 1 1   -2   10   13 o  263.843   4.5590  577.212   19.594  563.110   29.416  588.459   26.271  260.807   6.8696  266.879   5.9954 -6.071564 9.117929 
1 1 1   -2   10   14 o  205.569   3.8066  347.736   12.733  341.163   16.842  356.504   19.453  203.376   5.0439  207.762   5.7026 -4.385895 7.613146 
1 1 1   -2   10   15 o   75.822   5.0346   46.305   5.7332   44.354   6.7805   51.197   10.738   73.255   5.6375   78.390   8.3431 -5.134300 10.06919 
1 1 1   -2   10   16 o   66.511   4.5598   36.171   4.9372   30.909   6.5432   43.128   7.5233   60.973   6.5360   72.048   6.3599 -11.07512 9.119613 
1 1 1   -2   10   17 o  139.942   5.4375  164.908   12.483  165.890   17.333  163.849   17.992  140.453   7.5165  139.432   7.8593 1.021164 10.87502 
1 1 1   -2   10   18 o   71.035   4.4500   42.175   5.1853   39.974   7.1722   44.585   7.5055   69.090   6.3226   72.980   6.2638 -3.889084 8.900021 
1 1 1   -2   10   19 o   86.893   4.1261   60.999   5.6762   55.536   7.0187   71.328   9.6501   81.622   5.2374   92.164   6.3773 -10.54227 8.252238 
1 1 1   -2   10   20 o  104.514   4.8575   92.890   8.0188   94.752   10.120   89.751   13.144  106.351   5.7958  102.676   7.7967 3.674698 9.714962 
1 1 1   -2   10   21 o  146.958   3.7323  179.206   8.6407  174.999   10.743  186.912   14.541  144.931   4.5147  148.984   5.9445 -4.053406 7.464553 
1 1 1   -2   10   22 o  149.396   3.5344  187.247   8.6692  188.254   12.318  186.258   12.203  149.788   5.0086  149.004   4.9882 0.7831726 7.068782 
1 1 1   -2   11    1 o  351.508   6.8966  996.928   38.119  1107.30   65.334  939.961   46.937  365.581   10.885  337.435   8.4720 28.14627 13.79312 
1 1 1   -2   11    2 o   50.786   4.5861   21.351   3.7470   27.049   5.4184   16.129   5.1872   57.331   5.7563   44.242   7.1411 13.08971 9.172248 
1 1 1   -2   11    3 o  366.201   5.9092  1105.95   35.445  1106.02   51.939  1105.88   48.492  366.155   8.6395  366.247   8.0642 -0.9249878E-01 11.81832 
1 1 1   -2   11    4 o  285.582   5.9453  643.791   24.825  736.081   49.017  611.953   28.790  298.495   10.002  272.670   6.4308 25.82556 11.89063 
1 1 1   -2   11    5 o  235.911   7.9644  459.013   30.849   0.0000   0.0000  459.013   30.849  ?   ?   235.911   7.9644      ?      ? 
1 1 1   -2   11    6 o  336.304   8.3787  925.194   44.296  979.891   75.218  896.153   54.808  343.380   13.342  329.228   10.139 14.15213 16.75731 
1 1 1   -2   11    7 o   59.442   9.4989   29.218   9.2705   29.218   9.2705   0.0000   0.0000   59.442   9.4989  ?   ?       ?      ? 
1 1 1   -2   11    8 o  120.677   5.5666  120.047   10.993  121.792   16.268  118.581   14.914  121.460   8.1576  119.894   7.5764 1.565735 11.13326 
1 1 1   -2   11    9 o  191.407   6.0399  290.173   15.433  324.394   34.636  281.696   17.239  197.827   10.663  184.987   5.6757 12.84055 12.07989 
1 1 1   -2   11   10 o  121.259   3.6875  120.952   7.3211  119.792   9.9660  122.312   10.790  120.640   5.0314  121.878   5.3922 -1.238510 7.375033 
1 1 1   -2   11   11 o  229.672   5.6003  434.562   21.118   0.0000   0.0000  434.562   21.118  ?   ?   229.672   5.6003      ?      ? 
1 1 1   -2   11   12 o  163.028   3.6059  216.186   9.2791  208.693   11.531  229.954   15.631  159.168   4.4122  166.888   5.7046 -7.720078 7.211794 
1 1 1   -2   11   13 o   22.727   4.5353   1.5585   2.0983  -1.9013   2.5091   9.6065   3.8269   12.033   5.5332   33.422   7.1874 -21.38921 9.070547 
1 1 1   -2   11   14 o  114.399   3.9369  107.491   7.2751  111.518   11.449  104.763   9.4220  116.127   6.0046  112.670   5.0933 3.456894 7.873799 
1 1 1   -2   11   15 o   23.810   6.0034   4.2512   3.0331   6.1074   3.3863  -3.2805   6.8212   26.711   7.4436   20.909   9.4211 5.802155 12.00683 
1 1 1   -2   11   16 o  178.180   4.8512  262.847   14.192   0.0000   0.0000  262.847   14.192  ?   ?   178.180   4.8512      ?      ? 
1 1 1   -2   11   17 o  128.609   4.0071  135.464   8.2194  129.029   10.346  146.477   13.534  124.707   5.0528  132.512   6.2207 -7.804802 8.014230 
1 1 1   -2   11   18 o  102.328   5.4422   84.982   8.0849   81.196   9.3580   96.126   16.056   98.644   5.7779  106.012   9.2243 -7.367432 10.88449 
1 1 1   -2   11   19 o   79.640   4.2369   53.220   5.5309   53.420   7.6151   52.997   8.0464   79.850   5.8085   79.430   6.1699 0.4200974 8.473852 
1 1 1   -2   11   20 f   66.443   4.6967   36.881   5.0780   44.492   7.6800   30.969   6.7688   72.505   6.4514   60.382   6.8276 12.12303 9.393467 
1 1 1   -2   11   21 o   65.635   6.9049   36.817   7.4409   0.0000   0.0000   36.817   7.4409  ?   ?    65.635   6.9049      ?      ? 
1 1 1   -2   11   22 o  153.637   3.8490  194.279   8.9166  188.624   10.613  207.851   16.442  150.541   4.2937  156.732   6.3894 -6.190781 7.698082 
1 1 1   -2   12    1 o  164.811   3.9959  212.845   8.8584  242.351   19.772  205.436   9.9085  171.514   7.0214  158.109   3.8169 13.40485 7.991771 
1 1 1   -2   12    2 o  154.275   3.9729  192.419   9.7168  208.610   16.265  183.434   12.117  159.195   6.2227  149.354   4.9411 9.841263 7.945871 
1 1 1   -2   12    3 o  455.206   6.9971  1711.57   52.269  1745.82   75.370  1679.83   72.550  459.562   9.9889  450.850   9.8009 8.711151 13.99414 
1 1 1   -2   12    4 o  207.169   5.7330  339.771   15.807  379.001   35.611  330.145   17.640  214.021   10.134  200.317   5.3635 13.70450 11.46592 
1 1 1   -2   12    5 o   71.876   6.2750   42.480   7.3296   44.036   11.282   41.344   9.6412   72.981   9.4158   70.771   8.2974 2.210487 12.55003 
1 1 1   -2   12    6 o  172.040   5.6170  239.843   14.515  255.218   26.966  233.571   17.223  175.677   9.3490  168.403   6.2289 7.274155 11.23398 
1 1 1   -2   12    7 o  338.482   8.4043  939.778   44.841  993.929   75.642  910.437   55.680  345.393   13.339  331.572   10.228 13.82089 16.80857 
1 1 1   -2   12    8 o  189.106   8.0232  295.478   24.911  295.478   24.911   0.0000   0.0000  189.106   8.0232  ?   ?       ?      ? 
1 1 1   -2   12    9 o  241.154   8.2659  481.153   32.728  481.153   32.728   0.0000   0.0000  241.154   8.2659  ?   ?       ?      ? 
1 1 1   -2   12   10 o  177.481   3.7969  259.015   11.064   0.0000   0.0000  259.015   11.064  ?   ?   177.481   3.7969      ?      ? 
1 1 1   -2   12   11 o  153.208   4.1174  179.737   8.1419  171.719   8.9645  217.508   19.457  144.439   3.7801  161.978   7.3160 -17.53848 8.234845 
1 1 1   -2   12   12 o   64.741   4.3758   33.507   4.5712   41.567   7.3247   28.365   5.8504   70.900   6.2923   58.582   6.0825 12.31812 8.751545 
1 1 1   -2   12   13 o  157.468   5.4527  192.531   9.6797  187.749   10.362  225.276   27.117  150.961   4.1808  163.974   10.072 -13.01294 10.90536 
1 1 1   -2   12   15 o  143.749   3.5799  166.381   7.8450  158.764   9.3803  184.106   14.310  138.648   4.1206  148.849   5.8552 -10.20099 7.159836 
1 1 1   -2   12   16 o  201.352   3.8393  336.834   12.674  342.414   18.493  331.891   17.404  202.865   5.5522  199.840   5.3042 3.025101 7.678650 
1 1 1   -2   12   17 o  117.941   4.0002  111.276   7.1358  128.734   13.316  104.243   8.4517  123.822   6.5501  112.060   4.5936 11.76234 8.000314 
1 1 1   -2   12   18 o   92.599   4.4123   64.857   6.0185   89.547   12.122   56.780   6.9334  102.732   7.1869   82.466   5.1207 20.26603 8.824577 
1 1 1   -2   12   19 o   78.318   4.5384   48.252   5.5994   65.254   9.7529   39.892   6.8389   87.787   6.7665   68.849   6.0499 18.93756 9.076746 
1 1 1   -2   12   20 o  107.442   4.1562   96.768   7.2660  101.364   11.144   93.370   9.5832  109.490   6.1991  105.395   5.5380 4.095627 8.312501 
1 1 1   -2   12   21 o   30.585   6.3077   8.6212   3.5173   11.114   4.6145   5.1652   5.4338   35.095   8.1624   26.076   9.6188 9.019299 12.61533 
1 1 1   -2   13    1 o  356.059   7.0071  1055.17   40.463  1092.50   53.776  1006.45   61.431  363.605   9.0078  348.513   10.736 15.09229 14.01418 
1 1 1   -2   13    2 f  225.443   3.9546  417.693   14.476  422.468   22.243  414.184   19.067  226.518   5.9806  224.369   5.1757 2.148956 7.909248 
1 1 1   -2   13    3 o   28.260   5.4043   6.6492   2.4767   7.3141   4.2183   6.2993   3.0596   29.396   8.3490   27.125   6.8644 2.271435 10.80858 
1 1 1   -2   13    4 o   93.030   3.8692   62.238   4.8191   87.544   11.301   56.613   5.3278  103.071   6.6779   82.989   3.9101 20.08189 7.738381 
1 1 1   -2   13    5 o  442.406   9.7072  1631.94   70.489  1607.77   98.236  1657.59  101.203  439.082   13.627  445.730   13.829 -6.647614 19.41439 
1 1 1   -2   13    6 o  192.650   5.7931  299.101   15.748  321.890   32.388  292.045   18.022  197.014   10.013  188.287   5.8298 8.726288 11.58618 
1 1 1   -2   13    7 o   76.985   6.9400   47.148   8.5699   36.152   10.996   64.164   13.678   65.992   10.148   87.979   9.4691 -21.98730 13.87997 
1 1 1   -2   13    8 o  105.270   6.0405   91.119   10.390   85.849   13.887   97.818   15.658  101.860   8.3037  108.679   8.7750 -6.819168 12.08109 
1 1 1   -2   13    9 o  196.327   5.8389  312.449   16.372  334.519   33.011  305.249   18.854  200.342   10.036  192.311   5.9713 8.030731 11.67777 
1 1 1   -2   13   10 o  175.262   5.0260  251.709   11.257  259.149   26.224  250.028   12.463  176.318   9.0585  174.207   4.3574 2.110352 10.05207 
1 1 1   -2   13   11 o   89.817   6.6651   64.166   9.5646   53.880   11.960   82.416   15.931   80.367   9.0639   99.268   9.7746 -18.90065 13.33027 
1 1 1   -2   13   12 o   49.388   7.1741   18.867   4.6791   24.509   10.757   17.550   5.1965   52.764   12.592   46.012   6.8786 6.752373 14.34821 
1 1 1   -2   13   13 o   95.523   4.6293   75.842   7.2422   80.187   10.108   71.258   10.382   98.382   6.2574   92.664   6.8239 5.718788 9.258560 
1 1 1   -2   13   14 o  108.112   4.9415   95.909   7.6330   94.181   8.8059  101.134   15.308  106.631   5.0298  109.592   8.5073 -2.961182 9.882958 
1 1 1   -2   13   15 o  119.777   4.1448  118.941   8.1161  112.253   10.883  127.322   12.182  116.054   5.7117  123.500   6.0077 -7.446037 8.289507 
1 1 1   -2   13   16 f   67.171   4.7618   37.499   5.1168   39.914   8.3271   36.033   6.4857   68.728   7.3795   65.614   6.0203 3.113228 9.523696 
1 1 1   -2   13   17 o  137.004   4.7501  159.517   10.566  149.057   15.842  167.898   14.181  132.609   7.2763  141.400   6.1081 -8.790405 9.500138 
1 1 1   -2   13   18 o  155.662   4.5548  204.557   11.576  209.336   15.688  198.846   17.153  157.893   6.0517  153.431   6.8089 4.461853 9.109544 
1 1 1   -2   13   19 o   25.376   6.2249   5.3987   3.2640   7.2525   3.6824  -1.3956   7.0496   28.619   7.6777   22.134   9.8006 6.485516 12.44986 
1 1 1   -2   13   20 o   88.278   4.5686   65.650   6.5978   59.428   8.9185   73.172   9.8058   83.677   6.4916   92.879   6.4303 -9.201965 9.137240 
1 1 1   -2   13   21 o   76.861   4.4986   50.257   5.6693   53.870   8.2384   47.007   7.8138   79.501   6.3115   74.221   6.4121 5.280380 8.997179 
1 1 1   -2   14    1 o  182.966   6.3406  256.913   12.148  304.176   37.235  251.283   12.852  191.151   11.864  174.780   4.4784 16.37082 12.68126 
1 1 1   -2   14    2 o  295.078   5.8754  700.697   26.543  772.626   48.002  669.017   31.857  305.357   9.5744  284.798   6.8127 20.55807 11.75089 
1 1 1   -2   14    3 o  190.098   3.6634  297.378   11.407  298.952   16.741  296.014   15.585  190.551   5.3509  189.646   5.0051 0.9040833 7.326898 
1 1 1   -2   14    4 o  298.572   5.0276  734.161   24.241  726.881   31.482  744.764   37.992  296.898   6.4582  300.245   7.7070 -3.346619 10.05515 
1 1 1   -2   14    5 o  159.743   5.6644  198.412   9.6370  228.347   28.778  194.631   10.228  165.663   10.580  153.823   4.0496 11.84001 11.32872 
1 1 1   -2   14    6 o   64.798   8.2766   35.468   8.4010   21.212   11.288   53.167   12.578   49.528   13.508   80.069   9.5675 -30.54109 16.55323 
1 1 1   -2   14    7 o  100.515   9.5176   84.050   15.707   84.050   15.707   0.0000   0.0000  100.515   9.5176  ?   ?       ?      ? 
1 1 1   -2   14    8 o  218.470   5.8263  396.338   20.765  392.347   27.774  401.396   31.267  217.374   7.7820  219.566   8.6732 -2.191513 11.65261 
1 1 1   -2   14    9 o   56.234   10.443   27.276   9.2870   0.0000   0.0000   27.276   9.2870  ?   ?    56.234   10.443      ?      ? 
1 1 1   -2   14   10 o  206.613   5.8666  352.146   18.813  344.627   23.002  367.336   32.694  203.810   6.8739  209.415   9.5089 -5.604782 11.73323 
1 1 1   -2   14   11 o  134.034   5.0918  146.622   8.6659  153.546   20.426  145.102   9.5699  135.422   9.1867  132.647   4.3941 2.775299 10.18351 
1 1 1   -2   14   12 o  219.429   5.0930  397.904   15.198  406.252   32.483  395.564   17.196  220.033   8.9915  218.824   4.7862 1.208282 10.18605 
1 1 1   -2   14   13 o   36.318   13.099   10.051   9.9967   10.051   9.9967   0.0000   0.0000   36.318   13.099  ?   ?       ?      ? 
1 1 1   -2   14   14 o   47.037   8.0037   21.480   6.1890   12.265   10.873   25.897   7.5273   38.751   13.695   55.324   8.2868 -16.57362 16.00735 
1 1 1   -2   14   15 o  111.329   4.0676  101.136   7.1053  111.759   12.218   95.708   8.7342  115.392   6.4487  107.266   4.9593 8.126167 8.135188 
1 1 1   -2   14   16 o   40.923   5.2378   14.466   3.4308   15.106   4.7167   13.747   4.9995   42.318   6.7885   39.528   7.9784 2.789364 10.47566 
1 1 1   -2   14   17 o   85.340   4.1158   60.794   5.7495   58.581   7.7809   63.457   8.5330   83.679   5.6634   87.000   5.9737 -3.321518 8.231566 
1 1 1   -2   14   18 o   38.221   8.5299   13.068   5.2170   0.0000   0.0000   13.068   5.2170  ?   ?    38.221   8.5299      ?      ? 
1 1 1   -2   14   19 o   60.096   4.7225   28.978   4.5178   23.732   5.6153   38.604   7.6074   52.887   6.4668   67.306   6.8840 -14.41975 9.445011 
1 1 1   -2   14   20 o  100.715   5.9380   85.504   9.8192   0.0000   0.0000   85.504   9.8192  ?   ?   100.715   5.9380      ?      ? 
1 1 1   -2   15    1 o  331.741   5.4586  906.441   29.382  890.317   38.542  928.813   45.399  328.387   7.1484  335.096   8.2515 -6.709412 10.91730 
1 1 1   -2   15    2 o   37.560   5.4917   5.4341   2.8634   26.119   7.6568   2.0710   3.0874   56.188   8.2998   18.933   7.1938 37.25454 10.98347 
1 1 1   -2   15    3 o  266.140   7.0584  578.547   28.742  561.368   34.599  616.804   51.631  260.436   8.0914  271.844   11.568 -11.40805 14.11689 
1 1 1   -2   15    4 o  160.036   3.9606  207.236   9.5201  221.232   17.702  201.540   11.292  163.619   6.5893  156.454   4.3960 7.165009 7.921107 
1 1 1   -2   15    5 o  104.959   4.0575   87.091   6.6907   78.610   8.1786  104.254   11.634   97.627   5.1023  112.291   6.3102 -14.66397 8.114926 
1 1 1   -2   15    6 o  126.253   9.1906  132.924   19.051  132.924   19.051   0.0000   0.0000  126.253   9.1906  ?   ?       ?      ? 
1 1 1   -2   15    7 o  245.592   6.0087  500.502   23.703  507.335   37.742  496.052   30.460  246.649   9.3199  244.535   7.5865 2.113785 12.01732 
1 1 1   -2   15    8 o  150.410   7.9269  188.325   19.576   0.0000   0.0000  188.325   19.576  ?   ?   150.410   7.9269      ?      ? 
1 1 1   -2   15    9 o  224.714   5.8982  418.000   20.670  429.070   35.436  412.291   25.448  226.458   9.5306  222.969   6.9514 3.488983 11.79635 
1 1 1   -2   15   10 o   45.690   8.9835   17.172   6.7526   22.983   11.515   14.127   8.3365   50.952   13.535   40.427   11.816 10.52498 17.96709 
1 1 1   -2   15   11 o   37.373   8.9353   11.194   6.2927   12.598   10.657   10.443   7.7970   39.348   13.582   35.398   11.614 3.950096 17.87067 
1 1 1   -2   15   12 o  124.902   5.3783  131.596   10.738  128.185   17.138  133.801   13.778  123.229   8.4704  126.575   6.6300 -3.345764 10.75665 
1 1 1   -2   15   13 o   33.069   7.8080   1.6635   5.4687   20.491   10.430  -5.4756   6.4224   47.524   12.994   18.614   8.6615 28.90966 15.61596 
1 1 1   -2   15   14 o   45.557   7.7054   19.654   4.8284   15.249   11.216   20.656   5.3495   41.521   13.940   49.594   6.5698 -8.072617 15.41088 
1 1 1   -2   15   15 o  168.009   5.6205  240.633   15.501  234.489   21.770  246.951   22.078  165.796   7.9974  170.223   7.8994 -4.426804 11.24095 
1 1 1   -2   15   16 o   42.319   8.5020   17.191   6.0242   12.100   11.490   19.121   7.0745   38.396   14.014   46.242   9.6307 -7.846653 17.00397 
1 1 1   -2   15   17 o   60.547   8.6198   31.716   8.5690   0.0000   0.0000   31.716   8.5690  ?   ?    60.547   8.6198      ?      ? 
1 1 1   -2   15   18 o  128.886   4.1490  137.399   8.3905  130.619   10.327  150.567   14.392  124.791   5.0402  132.981   6.5918 -8.190186 8.297913 
1 1 1   -2   15   19 o  113.463   4.3831  105.384   7.8742   96.876   9.7518  121.323   13.348  107.409   5.5298  119.517   6.8021 -12.10755 8.766250 
1 1 1   -2   16    1 o  106.103   5.0022   90.402   7.4580   98.900   15.486   87.836   8.5099  109.007   8.6524  103.198   5.0224 5.809540 10.00446 
1 1 1   -2   16    2 o   22.025   6.6664   2.0345   3.0570 -33.3280   15.101   3.5455   3.1216   22.494   11.121   21.556   7.3538 0.9373875 13.33281 
1 1 1   -2   16    3 o  163.742   4.2882  205.636   9.1996  196.015   10.173  248.805   21.549  154.296   4.0158  173.188   7.5782 -18.89243 8.576466 
1 1 1   -2   16    4 f  168.164   3.9966  233.307   11.022  229.027   15.172  238.090   16.039  166.550   5.5483  169.777   5.7539 -3.226700 7.993235 
1 1 1   -2   16    5 o  160.128   3.1865  211.330   8.3736  208.503   11.636  214.367   12.059  159.025   4.4567  161.230   4.5555 -2.205078 6.372958 
1 1 1   -2   16    6 f   78.224   7.3635   52.158   9.2641   46.819   14.153   56.161   12.254   74.460   11.577   81.988   9.1031 -7.528069 14.72701 
1 1 1   -2   16    7 o   51.222   9.1967   23.387   7.5374   21.754   12.739   24.267   9.3497   49.753   14.625   52.691   11.155 -2.938213 18.39331 
1 1 1   -2   16    8 o  142.426   6.0109  169.354   14.001  168.266   20.694  170.273   19.014  141.898   8.8823  142.954   8.1012 -1.056061 12.02180 
1 1 1   -2   16    9 o  162.212   6.1175  210.912   13.223  239.240   29.747  203.936   14.761  167.628   10.808  156.796   5.7339 10.83205 12.23507 
1 1 1   -2   16   10 o  144.739   6.4530  159.191   11.696  150.260   12.750  206.587   29.371  134.491   5.7741  154.986   11.542 -20.49484 12.90604 
1 1 1   -2   16   11 o   46.130   14.017   19.642   11.554   19.642   11.554   0.0000   0.0000   46.130   14.017  ?   ?       ?      ? 
1 1 1   -2   16   12 o   48.690   9.0116   20.005   6.9817   28.265   12.278   16.058   8.4874   55.223   13.626   42.156   11.797 13.06704 18.02324 
1 1 1   -2   16   13 o   65.303   6.7510   35.802   7.2383   0.0000   0.0000   35.802   7.2383  ?   ?    65.303   6.7510      ?      ? 
1 1 1   -2   16   14 o   93.991   5.1739   78.515   7.5224   62.103   12.053   88.985   9.6274   84.945   8.6424  103.037   5.6908 -18.09201 10.34779 
1 1 1   -2   16   15 o   62.611   7.2139   33.369   5.6354   37.031   13.073   32.533   6.2455   62.990   13.069   62.232   6.1124 0.7576218 14.42786 
1 1 1   -2   16   16 o   23.429   7.5462  -2.8872   5.6895  -4.0862   11.088  -2.4587   6.6288   26.180   11.883   20.677   9.3048 5.502636 15.09240 
1 1 1   -2   16   17 f   33.933   8.7437   7.7645   4.6481   14.013   12.978   6.8451   4.9783   39.689   14.821   28.176   9.2823 11.51283 17.48743 
1 1 1   -2   16   18 o   89.234   6.1043   67.233   8.9434   0.0000   0.0000   67.233   8.9434  ?   ?    89.234   6.1043      ?      ? 
1 1 1   -2   17    1 o  288.051   5.1961  682.061   23.942  660.501   30.378  717.410   38.898  282.421   6.5513  293.681   8.0670 -11.26074 10.39214 
1 1 1   -2   17    2 o  162.521   5.6432  216.531   12.023  225.002   27.129  214.461   13.411  163.840   10.085  161.202   5.0672 2.638489 11.28637 
1 1 1   -2   17    3 o   54.564   6.0549   24.641   5.4244   0.0000   0.0000   24.641   5.4244  ?   ?    54.564   6.0549      ?      ? 
1 1 1   -2   17    4 f   81.072   5.8663   53.561   7.5252   50.283   9.3377   59.634   12.710   77.764   7.3135   84.380   9.1744 -6.615860 11.73267 
1 1 1   -2   17    5 o   26.635   5.3552   6.4123   3.3050 -11.5982   7.4024   10.896   3.6935   17.556   8.4817   35.713   6.5401 -18.15687 10.71038 
1 1 1   -2   17    6 o   57.637   8.9560   29.633   7.9727   28.372   13.365   30.330   9.9337   56.202   14.414   59.072   10.633 -2.869225 17.91193 
1 1 1   -2   17    7 o   87.153   8.5825   63.912   12.281   0.0000   0.0000   63.912   12.281  ?   ?    87.153   8.5825      ?      ? 
1 1 1   -2   17    8 o  169.182   5.9937  240.155   16.212  245.201   26.175  237.015   20.650  170.141   9.3701  168.222   7.4766 1.919769 11.98744 
1 1 1   -2   17    9 o   85.716   7.0135   60.633   9.2526   71.732   16.741   55.751   11.102   90.498   11.267   80.934   8.3550 9.564552 14.02691 
1 1 1   -2   17   10 o  195.837   5.9601  323.745   19.010  318.573   25.253  330.507   28.878  194.383   7.9127  197.292   8.9151 -2.909073 11.92013 
1 1 1   -2   17   11 o   79.113   7.1835   53.984   9.0965   55.331   14.630   53.135   11.614   79.460   11.214   78.766   8.9808 0.6942978 14.36706 
1 1 1   -2   17   12 o   43.523   9.3444   15.936   6.8606   22.297   12.359   13.103   8.2480   48.734   14.427   38.312   11.879 10.42122 18.68871 
1 1 1   -2   17   13 o   96.066   6.7010   80.054   10.545   73.724   14.856   86.482   14.969   92.041   9.8305  100.090   9.1090 -8.048363 13.40196 
1 1 1   -2   17   14 o   67.728   7.3276   35.794   5.5802   48.870   15.350   33.803   5.9900   72.002   13.480   63.454   5.7495 8.547401 14.65518 
1 1 1   -2   17   15 o   83.738   6.3189   63.097   7.4709   56.118   14.449   65.644   8.7282   79.209   11.110   88.268   6.0226 -9.059082 12.63773 
1 1 1   -2   17   16 o   30.766   8.2799   1.0193   4.0425   19.016   12.477  -1.0913   4.2730   44.322   14.700   17.211   7.6250 27.11099 16.55972 
1 1 1   -2   17   17 o   50.422   7.7014   31.649   6.6507  -0.0434   14.074   40.762   7.5465   31.504   13.904   69.341   6.6285 -37.83704 15.40280 
1 1 1   -2   18    1 f  154.330   4.8568  198.179   11.320  199.317   20.524  197.682   13.570  154.194   8.1069  154.467   5.3508 -0.2730560 9.713543 
1 1 1   -2   18    2 o   91.603   4.5691   69.733   6.8393   60.870   9.4662   79.412   9.8923   85.466   6.7460   97.739   6.1644 -12.27299 9.138253 
1 1 1   -2   18    3 o   72.533   5.1682   44.714   5.9682   32.184   8.3919   57.538   8.4896   61.895   8.2578   83.171   6.2170 -21.27574 10.33648 
1 1 1   -2   18    4 o   28.769   6.7459   7.1040   3.6380   1.2335   7.9082   8.6798   4.0972   25.976   10.923   31.562   7.9195 -5.585810 13.49175 
1 1 1   -2   18    5 o   78.998   4.8256   43.534   5.1441   68.478   12.134   38.069   5.6799   90.223   8.1909   67.772   5.1044 22.45046 9.651209 
1 1 1   -2   18    6 o   51.132   14.970   24.515   13.371   24.515   13.371   0.0000   0.0000   51.132   14.970  ?   ?       ?      ? 
1 1 1   -2   18    7 o   37.231   8.2868   11.244   7.1996 -10.1526   12.928   20.863   8.6681   26.262   12.243   48.201   11.171 -21.93865 16.57369 
1 1 1   -2   18    8 o  129.689   6.5409  135.161   11.694  159.968   25.280  128.408   13.190  135.532   11.360  123.845   6.4866 11.68732 13.08188 
1 1 1   -2   18    9 o  123.936   6.4407  128.449   12.087  140.332   22.177  123.428   14.416  126.950   10.640  120.921   7.2609 6.028923 12.88132 
1 1 1   -2   18   10 o  217.878   8.9351  405.630   31.963  405.630   31.963   0.0000   0.0000  217.878   8.9351  ?   ?       ?      ? 
1 1 1   -2   18   11 f   66.997   8.2065   37.511   8.2088   49.483   15.246   32.624   9.7413   72.801   13.243   61.194   9.6955 11.60681 16.41291 
1 1 1   -2   18   12 o  108.092   8.3531   99.931   14.825   0.0000   0.0000   99.931   14.825  ?   ?   108.092   8.3531      ?      ? 
1 1 1   -2   18   13 o   42.137   9.3751   17.301   7.3910   10.875   12.913   20.431   9.0135   37.590   14.601   46.684   11.764 -9.094482 18.75017 
1 1 1   -2   18   14 o  124.923   6.6100  134.579   13.345  124.465   17.176  149.984   21.198  119.600   8.7467  130.246   9.9128 -10.64633 13.21997 
1 1 1   -2   18   15 o   44.589   8.1005   21.708   6.5953   3.8418   13.260   27.580   7.6024   32.738   13.970   56.441   8.2039 -23.70298 16.20109 
1 1 1   -2   18   16 o   77.652   7.7440   54.172   7.5229   55.031   16.831   53.957   8.4098   75.501   14.095   79.804   6.4183 -4.302765 15.48797 
1 1 1   -2   19    1 o   87.566   4.8421   62.645   6.8465   49.470   8.9488   81.244   10.632   76.687   7.1073   98.446   6.5778 -21.75911 9.684120 
1 1 1   -2   19    2 o  117.467   4.1449  114.538   7.7241  117.000   12.730  113.104   9.7172  118.235   6.5576  116.699   5.0715 1.536415 8.289892 
1 1 1   -2   19    3 o   68.815   7.3043   39.737   8.2528   0.0000   0.0000   39.737   8.2528  ?   ?    68.815   7.3043      ?      ? 
1 1 1   -2   19    4 o  110.066   4.3564   98.593   7.7342   88.611   9.8796  114.393   12.430  103.139   5.8341  116.992   6.4710 -13.85278 8.712702 
1 1 1   -2   19    5 o   43.300   11.807   17.023   8.6249   17.023   8.6249   0.0000   0.0000   43.300   11.807  ?   ?       ?      ? 
1 1 1   -2   19    6 o   94.824   4.7632   75.708   7.0081   75.324   12.033   75.906   8.6211   94.266   7.7747   95.382   5.5050 -1.116226 9.526345 
1 1 1   -2   19    7 o   51.138   8.1336   21.955   9.2506  -9.6934   13.692   48.536   12.548   27.285   12.679   74.992   10.191 -47.70746 16.26728 
1 1 1   -2   19    8 o   63.358   8.9664   35.288   8.3809   39.841   15.684   33.468   9.9154   64.520   15.077   62.196   9.7098 2.324055 17.93280 
1 1 1   -2   19    9 o   44.363   15.536   18.065   13.969   18.065   13.969   0.0000   0.0000   44.363   15.536  ?   ?       ?      ? 
1 1 1   -2   19   10 o   29.087   8.3548   3.4578   6.6204 -12.3492   13.477   8.4859   7.6008   25.780   12.170   32.394   11.450 -6.614647 16.70951 
1 1 1   -2   19   11 o   35.275   11.948   10.943   8.2397   0.0000   0.0000   10.943   8.2397  ?   ?    35.275   11.948      ?      ? 
1 1 1   -2   19   12 f   62.079   9.1192   37.515   8.8212   30.314   14.415   41.826   11.153   55.174   15.352   68.985   9.8472 -13.81189 18.23830 
1 1 1   -2   19   13 o   52.028   9.9259   24.340   7.8997   33.775   15.432   20.990   9.1960   57.124   15.880   46.933   11.913 10.19121 19.85189 
1 1 1   -2   19   14 o  102.690   7.3397   93.181   11.581  100.362   20.521   89.824   14.029  103.983   12.020  101.397   8.4270 2.586487 14.67944 
1 1 1   -2   19   15 o   54.529   10.311   29.626   8.8464   32.956   16.343   28.246   10.521   55.018   16.660   54.039   12.153 0.9783630 20.62115 
1 1 1   -2   20    1 o   84.554   4.9512   58.194   6.3846   65.391   11.659   55.111   7.6305   87.832   8.0845   81.275   5.7182 6.556496 9.902358 
1 1 1   -2   20    2 o   86.949   5.3989   59.479   7.3912   41.517   9.2687   90.850   12.249   70.006   8.0638  103.892   7.1810 -33.88519 10.79779 
1 1 1   -2   20    3 o  109.745   4.8873   99.367   8.7195   83.784   11.512  120.342   13.355   99.795   7.0257  119.695   6.7958 -19.89951 9.774595 
1 1 1   -2   20    4 o   36.189   6.4147   13.897   4.3364  -1.0907   8.8595   18.619   4.9728   25.289   11.101   47.089   6.4320 -21.79965 12.82937 
1 1 1   -2   20    5 o   31.640   8.1404   6.1356   6.4833  -7.4154   10.807   13.755   8.1036   24.361   11.301   38.920   11.719 -14.55908 16.28071 
1 1 1   -2   20    6 o  179.979   4.5836  258.163   11.927  242.693   13.729  305.767   24.084  170.615   4.9011  189.343   7.7471 -18.72797 9.167223 
1 1 1   -2   20    7 o   29.142   8.8347   2.1242   6.4119   1.1851   14.028   2.3722   7.2091   32.652   14.155   25.633   10.575 7.018671 17.66943 
1 1 1   -2   20    8 o   22.485   7.6127  -7.0768   5.6697  -8.5148   13.914  -6.7906   6.2085   27.666   12.831   17.305   8.1963 10.36080 15.22538 
1 1 1   -2   20    9 o   39.302   9.7782   13.962   7.4166   9.7040   15.130   15.308   8.5090   38.080   15.470   40.524   11.964 -2.443512 19.55634 
1 1 1   -2   20   10 o   47.313   9.8857   22.606   8.1658   15.554   15.346   25.392   9.6446   42.347   16.051   52.278   11.545 -9.931072 19.77132 
1 1 1   -2   20   11 o   53.847   10.059   28.992   8.4606   28.085   16.203   29.331   9.9206   51.630   16.732   56.063   11.170 -4.433357 20.11791 
1 1 1   -2   20   12 o   38.435   9.6634   13.926   7.6884   5.9143   15.165   16.698   8.9198   35.137   14.966   41.733   12.229 -6.596298 19.32689 
1 1 1   -2   20   13 o   74.590   9.1539   38.890   9.1065   80.551   22.040   30.314  10.0000   91.777   14.627   57.404   11.011 34.37376 18.30776 
1 1 1   -2   21    1 o   77.203   6.6048   49.661   8.1963   43.199   10.376   60.385   13.367   70.920   8.9109   83.486   9.7514 -12.56517 13.20964 
1 1 1   -2   21    2 o   37.237   7.7828   12.190   4.6050   0.0000   0.0000   12.190   4.6050  ?   ?    37.237   7.7828      ?      ? 
1 1 1   -2   21    3 o   76.174   5.8686   52.164   6.9305   37.726   10.610   62.908   9.1529   65.893   9.8073   86.454   6.4481 -20.56097 11.73716 
1 1 1   -2   21    4 o   17.760   6.9476   1.6785   2.9399   0.0000   0.0000   1.6785   2.9399  ?   ?    17.760   6.9476      ?      ? 
1 1 1   -2   21    5 o   28.583   6.3200   8.1116   3.5666  -9.3974   10.148   10.579   3.8097   22.421   10.577   34.745   6.9213 -12.32442 12.63996 
1 1 1   -2   21    6 o   46.294   7.2381   11.124   3.4580   34.552   12.163   9.0639   3.6068   60.528   12.646   32.059   7.0446 28.46916 14.47618 
1 1 1   -2   21    7 o  110.613   7.6213  105.194   13.604   87.773   17.438  132.279   21.743   99.382   10.687  121.845   10.869 -22.46245 15.24265 
1 1 1   -2   21    8 o  100.971   7.7941   90.473   11.860   95.544   21.628   88.292   14.183  101.182   13.019  100.760   8.5733 0.4210739 15.58819 
1 1 1   -2   21    9 o   77.035   9.8692   60.242   11.602   41.209   17.789   74.331   15.305   62.707   16.897   91.363   10.203 -28.65543 19.73846 
1 1 1   -2   21   10 o  145.850   8.3851  185.965   20.079   0.0000   0.0000  185.965   20.079  ?   ?   145.850   8.3851      ?      ? 
1 1 1   -2   21   11 o  113.944   7.9254  104.399   11.562  138.435   28.030   97.421   12.691  121.051   14.103  106.837   7.2352 14.21404 15.85083 
1 1 1   -2   22    1 o   19.977   6.2944   0.3420   3.2482 -14.7308   10.592   1.9067   3.4126   20.971   10.135   18.982   7.4674 1.988798 12.58883 
1 1 1   -2   22    2 o   54.298   7.4577   27.068   5.1792   25.742   11.660   27.394   5.7808   51.630   13.575   56.966   6.1806 -5.336025 14.91550 
1 1 1   -2   22    3 f   87.223   6.2904   69.777   8.4564   48.892   12.864   85.670   11.222   74.060   10.579  100.386   6.8084 -26.32679 12.58073 
1 1 1   -2   22    4 o  100.240   8.5127   69.001   7.6440  126.808   29.809   64.932   7.9085  112.642   16.118   87.837   5.4837 24.80458 17.02538 
1 1 1   -2   22    5 o   55.852   7.4478   27.113   5.0118   30.687   12.404   26.415   5.4790   55.837   13.646   55.867   5.9732 -0.3002930E-01 14.89567 
1 1 1   -2   22    6 o   52.833   8.3312   25.239   4.9658   26.330   14.255   25.088   5.2976   51.125   15.577   54.541   5.9158 -3.416485 16.66235 
1 1 1   -2   22    7 o   45.837   17.808   20.847   19.214   20.847   19.214   0.0000   0.0000   45.837   17.808  ?   ?       ?      ? 
1 1 1   -2   22    8 o   53.233   10.984   27.943   9.2620   27.986   19.525   27.930   10.521   51.944   18.353   54.521   12.072 -2.577251 21.96729 
1 1 1   -2   22    9 o   42.895   12.710   17.935   9.5887   0.0000   0.0000   17.935   9.5887  ?   ?    42.895   12.710      ?      ? 
1 1 1   -2   23    1 o   53.383   8.2812   24.651   5.3003   29.962   14.029   23.767   5.7246   53.988   15.188   52.778   6.6062 1.209614 16.56248 
1 1 1   -2   23    2 o   38.785   7.9593   7.8568   8.6127 -31.2452   14.247   30.377   10.812   20.987   10.448   56.583   12.010 -35.59570 15.91858 
1 1 1   -2   23    3 o   36.151   7.7893   11.627   4.4869   0.0000   0.0000   11.627   4.4869  ?   ?    36.151   7.7893      ?      ? 
1 1 1   -2   23    4 o   50.064   8.4657   21.017   4.8844   26.052   14.372   20.359   5.1936   51.077   15.655   49.051   6.4488 2.026878 16.93150 
1 1 1   -2   23    5 o   37.415   15.142   10.208   14.436   10.208   14.436   0.0000   0.0000   37.415   15.142  ?   ?       ?      ? 
1 1 1   -2   23    6 o   94.861   7.9489   83.063   12.284   70.864   17.005   96.377   17.765   86.929   11.914  102.792   10.526 -15.86239 15.89790 
1 1 1   -1    0    1 o  219.609   3.7700  397.094   19.198  397.094   19.198  397.094   19.198  219.609   5.3315  219.609   5.3315 -0.000000 0.000000 
1 1 1   -1    0    2 o   39.835   3.7430   13.713   3.2912   13.713   3.2912   13.713   3.2912   39.835   5.2934   39.835   5.2934 -0.000000 0.000000 
1 1 1   -1    0    3 o  213.882   3.7503  376.708   18.599  376.708   18.599  376.708   18.599  213.882   5.3038  213.882   5.3038 -0.000000 0.000000 
1 1 1   -1    0    4 o   19.769   4.8882   4.2022   2.0313   4.2022   2.0313   4.2022   2.0313   19.769   6.9130   19.769   6.9130 0.000000 0.000000 
1 1 1   -1    0    5 o  189.864   3.7147  296.778   16.348  296.778   16.348  296.778   16.348  189.864   5.2534  189.864   5.2534 0.000000 0.000000 
1 1 1   -1    0    6 o  149.867   3.6004  185.156   12.496  185.156   12.496  185.156   12.496  149.867   5.0918  149.867   5.0918 0.000000 0.000000 
1 1 1   -1    0    7 o  148.475   3.6291  181.801   12.478  181.801   12.478  181.801   12.478  148.475   5.1323  148.475   5.1323 0.000000 0.000000 
1 1 1   -1    0    8 o  330.318   5.0708  899.692   38.850  899.692   38.850  899.692   38.850  330.318   7.1711  330.318   7.1711 0.000000 0.000000 
1 1 1   -1    0    9 o   21.911   5.7378   5.2994   2.7089   5.2994   2.7089   5.2994   2.7089   21.911   8.1145   21.911   8.1145 -0.000000 0.000000 
1 1 1   -1    0   10 o  193.653   5.3814  311.166   24.113  311.166   24.113  311.166   24.113  193.653   7.6104  193.653   7.6104 0.000000 0.000000 
1 1 1   -1    0   11 o  275.426   4.8848  625.821   31.195  625.821   31.195  625.821   31.195  275.426   6.9082  275.426   6.9082 0.000000 0.000000 
1 1 1   -1    0   12 o   89.921   5.3253   67.921   10.939   67.921   10.939   67.921   10.939   89.921   7.5311   89.921   7.5311 -0.000000 0.000000 
1 1 1   -1    0   13 o  562.702   9.3652  2620.37  122.210  2620.37  122.210  2620.37  122.210  562.702   13.244  562.702   13.244 -0.000000 0.000000 
1 1 1   -1    0   14 o  306.097   5.5777  772.622   39.583  772.622   39.583  772.622   39.583  306.097   7.8880  306.097   7.8880 -0.000000 0.000000 
1 1 1   -1    0   15 o  260.725   4.7354  560.247   28.625  560.247   28.625  560.247   28.625  260.725   6.6969  260.725   6.6969 0.000000 0.000000 
1 1 1   -1    0   16 o   48.537   5.7371   20.953   5.9226   20.953   5.9226   20.953   5.9226   48.537   8.1135   48.537   8.1135 -0.000000 0.000000 
1 1 1   -1    0   17 o  173.450   5.4622  249.799   21.899  249.799   21.899  249.799   21.899  173.450   7.7247  173.450   7.7247 0.000000 0.000000 
1 1 1   -1    0   19 o  141.113   3.8695  164.763   12.635  164.763   12.635  164.763   12.635  141.113   5.4723  141.113   5.4723 0.000000 0.000000 
1 1 1   -1    0   20 o   7.1512   3.6489  -5.6960   3.0862  -5.6960   3.0862  -5.6960   3.0862   7.1512   5.1604   7.1512   5.1604 0.000000 0.000000 
1 1 1   -1    0   21 o  133.728   3.2963  148.159   10.207  148.159   10.207  148.159   10.207  133.728   4.6617  133.728   4.6617 -0.000000 0.000000 
1 1 1   -1    0   22 o   90.795   5.7404   70.628   11.880   70.628   11.880   70.628   11.880   90.795   8.1182   90.795   8.1182 -0.000000 0.000000 
1 1 1   -1    0   23 o  207.669   3.9122  358.648   18.834  358.648   18.834  358.648   18.834  207.669   5.5327  207.669   5.5327 -0.000000 0.000000 
1 1 1   -1    0   24 o   31.331   7.9073   11.002   5.2495   11.002   5.2495   11.002   5.2495   31.331   11.183   31.331   11.183 0.000000 0.000000 
1 1 1   -1    0   25 o   17.799   8.3105  -1.0923   8.8813  -1.0923   8.8813  -1.0923   8.8813   17.799   11.753   17.799   11.753 -0.000000 0.000000 
1 1 1   -1    1    1 f  104.328   3.4912   89.070   5.9285   86.339   7.8304   92.737   9.0748  102.475   4.6540  106.183   5.2053 -3.708054 6.982471 
1 1 1   -1    1    2 o  149.065   3.4316  182.710   8.3945  181.960   11.676  183.511   12.077  148.753   4.7807  149.377   4.9243 -0.6247864 6.863231 
1 1 1   -1    1    3 o  252.514   4.5527  525.806   18.795  522.417   27.849  528.640   25.469  251.719   6.7384  253.309   6.1238 -1.589676 9.105372 
1 1 1   -1    1    4 o  338.327   7.2809  930.173   38.161  905.088   46.485  982.016   66.827  331.622   8.5375  345.032   11.796 -13.41061 14.56177 
1 1 1   -1    1    5 o  339.117   6.7189  951.819   37.078  910.913   55.600  984.581   49.759  332.436   10.187  345.798   8.7641 -13.36215 13.43783 
1 1 1   -1    1    6 o  228.543   5.2309  425.415   18.125  442.971   32.961  417.806   21.700  231.737   8.6631  225.350   5.8651 6.387482 10.46175 
1 1 1   -1    1    7 o  168.956   4.3622  235.691   11.735  237.529   14.912  232.701   19.020  169.892   5.3461  168.020   6.8946 1.871796 8.724488 
1 1 1   -1    1    8 o  230.597   3.8910  436.935   14.446  430.719   18.621  446.332   22.895  228.641   4.9604  232.554   5.9962 -3.912872 7.782091 
1 1 1   -1    1    9 o  112.468   3.5352  103.892   6.4843  107.307   9.8192  101.252   8.6349  114.078   5.2424  110.857   4.7441 3.221046 7.070306 
1 1 1   -1    1   10 o  202.608   3.7490  338.814   12.468  346.026   17.867  331.968   17.407  204.705   5.3160  200.510   5.2876 4.194916 7.497940 
1 1 1   -1    1   11 o  205.434   3.7599  347.158   12.594  351.572   19.016  343.709   16.808  206.557   5.6072  204.311   5.0106 2.245926 7.519772 
1 1 1   -1    1   12 o   82.711   3.7145   56.290   5.0443   56.361   7.1261   56.218   7.1414   82.764   5.2441   82.658   5.2621 0.1058884 7.429052 
1 1 1   -1    1   13 o  152.555   3.1934  190.840   7.9348  195.230   12.066  187.495   10.532  154.083   4.7696  151.026   4.2475 3.056900 6.386730 
1 1 1   -1    1   14 o  220.020   4.1233  398.448   14.890  397.061   20.770  399.915   21.357  219.633   5.7597  220.406   5.9017 -0.7736053 8.246505 
1 1 1   -1    1   15 o  284.988   7.4942  648.241   27.733  632.908   30.735  715.432   64.338  277.098   6.7555  292.878   13.380 -15.78003 14.98832 
1 1 1   -1    1   16 o   37.587   6.8007   13.357   4.6013   3.2786   8.2689   17.878   5.5380   28.655   11.508   46.519   7.2507 -17.86465 13.60148 
1 1 1   -1    1   17 o   54.743   6.6525   24.806   5.9793   24.806   5.9793   0.0000   0.0000   54.743   6.6525  ?   ?       ?      ? 
1 1 1   -1    1   18 o   68.183   4.3553   38.032   4.8422   34.697   6.4054   42.478   7.3967   64.749   6.0253   71.616   6.2905 -6.867569 8.710644 
1 1 1   -1    1   19 o  211.485   3.7283  368.985   12.672  366.921   16.310  372.129   20.128  210.875   4.7108  212.094   5.7800 -1.219086 7.456546 
1 1 1   -1    1   20 o   80.524   5.2712   54.880   6.5658   55.966   8.0880   52.781   11.244   82.000   6.0074   79.049   8.6632 2.950592 10.54232 
1 1 1   -1    1   21 o   37.618   6.4579   14.145   4.5701   1.4276   7.9255   20.480   5.5938   25.898   10.915   49.338   6.9053 -23.43992 12.91576 
1 1 1   -1    1   22 o   74.101   4.3293   45.103   5.1940   40.175   6.6981   52.536   8.2257   69.202   5.8952   79.001   6.3417 -9.799614 8.658521 
1 1 1   -1    1   23 o  184.007   3.6020  282.942   10.867  287.015   15.834  279.315   14.942  185.181   5.2078  182.832   4.9775 2.349289 7.203933 
1 1 1   -1    1   24 o   61.364   4.8803   32.192   4.9166   31.670   6.9387   32.719   6.9677   60.849   6.9452   61.880   6.8581 -1.030403 9.760617 
1 1 1   -1    1   25 o   71.779   4.7088   43.857   5.5492   43.397   7.8414   44.318   7.8541   71.391   6.6898   72.167   6.6285 -0.7766418 9.417564 
1 1 1   -1    2    1 o  176.959   3.6772  257.872   10.666  262.672   14.748  252.608   15.444  178.699   5.0264  175.218   5.3685 3.481079 7.354306 
1 1 1   -1    2    2 o  266.571   4.9340  585.895   21.594  581.860   30.560  589.919   30.518  265.650   7.0067  267.493   6.9487 -1.842896 9.868045 
1 1 1   -1    2    3 o  106.519   4.3390   91.455   6.7312   89.324   7.8310   97.483   13.171  104.245   4.5753  108.793   7.3738 -4.547699 8.677968 
1 1 1   -1    2    4 o  665.142   13.250  3678.62  144.674  3674.11  206.309  3682.97  202.933  664.666   18.905  665.618   18.569 -0.9521484 26.49922 
1 1 1   -1    2    5 o  328.067   6.4131  885.816   34.540  869.590   48.478  902.546   49.226  325.015   9.0845  331.119   9.0546 -6.104553 12.82629 
1 1 1   -1    2    6 o  251.126   5.1433  519.811   21.076  516.275   31.548  522.662   28.324  250.306   7.6765  251.946   6.8471 -1.639954 10.28652 
1 1 1   -1    2    7 o  224.625   4.0504  415.403   14.858  414.118   19.992  416.989   22.208  224.274   5.4293  224.977   6.0122 -0.7024994 8.100858 
1 1 1   -1    2    8 o   86.440   3.5840   61.465   5.0705   59.658   6.8621   63.638   7.5251   85.056   4.9137   87.823   5.2188 -2.766182 7.168021 
1 1 1   -1    2    9 o  319.855   7.9622  831.962   32.078  817.234   35.300  901.761   76.848  314.209   6.8425  325.501   14.379 -11.29166 15.92449 
1 1 1   -1    2   10 o  102.345   3.5950   85.903   5.9912   89.823   9.1600   82.973   7.9202  104.351   5.3464  100.339   4.8076 4.011589 7.190071 
1 1 1   -1    2   11 o   44.522   5.7300   16.323   4.1886   0.0000   0.0000   16.323   4.1886  ?   ?    44.522   5.7300      ?      ? 
1 1 1   -1    2   12 o  257.642   4.5230  548.060   19.018  560.866   25.701  532.564   28.272  261.025   5.9970  254.258   6.7724 6.766541 9.045947 
1 1 1   -1    2   13 o  373.701   7.4552  1161.01   45.369  1204.22   61.101  1107.90   67.736  381.702   9.7495  365.699   11.281 16.00287 14.91030 
1 1 1   -1    2   14 f  276.663   5.0243  631.029   22.778  632.620   31.273  629.231   33.243  277.070   6.8745  276.255   7.3291 0.8150024 10.04864 
1 1 1   -1    2   15 o   93.359   5.4566   71.759   8.3640   71.759   8.3640   0.0000   0.0000   93.359   5.4566  ?   ?       ?      ? 
1 1 1   -1    2   16 o  266.113   5.3585  587.414   23.282  560.896   34.328  610.002   31.682  260.423   8.0283  271.802   7.0993 -11.37933 10.71703 
1 1 1   -1    2   17 o   52.992   4.7823   23.151   4.1514   21.297   5.6683   25.295   6.0970   50.712   6.8079   55.273   6.7183 -4.561485 9.564662 
1 1 1   -1    2   18 o  102.073   4.7290   86.964   7.6815   88.851   9.7925   83.945   12.385  103.653   5.7541  100.493   7.5064 3.159531 9.458066 
1 1 1   -1    2   19 o   91.933   4.1271   66.477   5.9159   59.678   7.1624   81.072   10.494   84.990   5.1328   98.875   6.4643 -13.88482 8.254251 
1 1 1   -1    2   20 o   54.246   4.7537   24.628   4.2329   24.763   5.9358   24.487   6.0380   54.410   6.6446   54.082   6.8000 0.3278465 9.507369 
1 1 1   -1    2   21 o   53.164   5.7242   24.486   4.7226   23.558   7.5696   25.077   6.0429   51.717   9.2545   54.611   6.7395 -2.894249 11.44842 
1 1 1   -1    2   22 o   74.446   4.2984   46.589   5.2540   46.547   7.4368   46.630   7.4237   74.410   6.0872   74.481   6.0706 -0.7085419E-01 8.596889 
1 1 1   -1    2   23 o  108.761   5.1857   96.339   7.7808   92.587   8.7993  109.791   16.660  105.199   5.0945  112.323   9.0340 -7.123375 10.37145 
1 1 1   -1    2   24 o   30.156   7.5812   7.2272   4.2743   6.9968   4.9280   7.9270   8.5883   28.387   9.2296   31.924   12.030 -3.536232 15.16230 
1 1 1   -1    2   25 o   78.882   4.6913   51.529   5.9767   44.436   7.6582   62.580   9.5591   72.224   6.4582   85.539   6.8064 -13.31501 9.382651 
1 1 1   -1    3    1 o  355.756   7.2058  1049.70   41.691  1060.40   55.451  1035.80   63.233  358.065   9.4322  353.448   10.896 4.616730 14.41164 
1 1 1   -1    3    2 o  108.445   4.1637   97.320   7.2055   99.407   9.2213   94.049   11.547  109.970   5.1072  106.921   6.5775 3.049767 8.327417 
1 1 1   -1    3    3 o   76.786   3.4709   48.434   4.3750   47.979   6.1167   48.909   6.2601   76.418   4.8751   77.154   4.9418 -0.7360001 6.941756 
1 1 1   -1    3    4 o  210.659   4.3317  365.189   14.921  360.771   22.053  368.919   20.263  209.468   6.4122  211.850   5.8256 -2.381470 8.663350 
1 1 1   -1    3    5 o  204.746   5.9470  324.634   15.693  379.735   37.310  312.790   17.298  214.444   10.597  195.048   5.4016 19.39600 11.89405 
1 1 1   -1    3    6 o  244.173   5.0768  491.102   20.285  489.170   29.901  492.749   27.611  243.696   7.4731  244.649   6.8738 -0.9526978 10.15362 
1 1 1   -1    3    7 o  276.552   5.2423  631.194   23.799  639.356   33.482  622.861   33.834  278.375   7.3257  274.728   7.5008 3.647552 10.48465 
1 1 1   -1    3    8 o   94.450   4.3778   73.822   6.4374   74.297   7.9464   72.915   10.980   94.970   5.0962   93.930   7.1195 1.039940 8.755509 
1 1 1   -1    3    9 o  158.056   3.5412  202.476   8.6771  216.468   15.215  195.731   10.563  161.932   5.7227  154.181   4.1728 7.750626 7.082475 
1 1 1   -1    3   10 o   94.412   3.6336   73.377   5.6300   72.461   7.8237   74.361   8.1079   93.805   5.0798   95.020   5.1970 -1.214745 7.267298 
1 1 1   -1    3   11 o  264.605   4.8230  577.019   20.952  579.914   29.518  574.080   29.745  265.281   6.7771  263.930   6.8641 1.350739 9.646004 
1 1 1   -1    3   12 o  189.575   3.6001  295.473   11.186  294.483   15.362  296.591   16.321  189.246   4.9441  189.904   5.2344 -0.6575470 7.200246 
1 1 1   -1    3   13 o   83.913   5.5190   57.926   7.6037   57.926   7.6037   0.0000   0.0000   83.913   5.5190  ?   ?       ?      ? 
1 1 1   -1    3   14 o  330.666   5.7132  892.649   29.934  866.007   37.431  939.914   49.856  324.117   7.0338  337.216   9.0048 -13.09949 11.42631 
1 1 1   -1    3   15 o  265.138   4.5938  574.097   19.324  558.894   24.224  600.700   32.044  260.494   5.6638  269.781   7.2342 -9.287567 9.187652 
1 1 1   -1    3   16 o   60.537   6.5497   30.230   6.5100   0.0000   0.0000   30.230   6.5100  ?   ?    60.537   6.5497      ?      ? 
1 1 1   -1    3   17 o   98.942   5.0383   81.517   7.6626   79.978   13.375   82.269   9.3488   98.078   8.3061   99.806   5.7051 -1.728065 10.07666 
1 1 1   -1    3   18 o  256.466   4.4372  541.626   18.183  532.799   23.101  555.999   29.477  253.960   5.5402  258.973   6.9326 -5.012619 8.874414 
1 1 1   -1    3   19 o  152.494   5.1382  185.130   9.2247  181.483   9.9751  206.673   24.243  148.324   4.0961  156.664   9.4249 -8.340363 10.27648 
1 1 1   -1    3   20 o  156.211   3.9854  195.091   8.6117  188.165   9.7460  219.759   18.393  150.796   3.9364  161.626   6.9310 -10.83070 7.970833 
1 1 1   -1    3   21 o  120.087   3.9420  119.601   7.6800  115.618   10.042  125.213   11.921  117.825   5.1908  122.349   5.9342 -4.523705 7.884065 
1 1 1   -1    3   23 o   28.046   9.0486   6.7634   4.7426   6.7634   4.7426   0.0000   0.0000   28.046   9.0486  ?   ?       ?      ? 
1 1 1   -1    3   24 o   36.589   6.4550   12.183   3.8842   13.729   5.4220   10.553   5.5671   39.067   8.6786   34.111   9.5577 4.956482 12.91002 
1 1 1   -1    3   25 o   44.490   6.1473   17.939   4.3293   18.180   6.1322   17.701   6.1130   44.815   8.6473   44.165   8.7397 0.6497650 12.29462 
1 1 1   -1    4    1 o  263.808   4.6411  572.052   20.086  568.962   27.819  575.418   29.033  263.071   6.4406  264.545   6.6842 -1.473572 9.282267 
1 1 1   -1    4    2 o  220.690   7.6356  400.776   27.667  400.776   27.667   0.0000   0.0000  220.690   7.6356  ?   ?       ?      ? 
1 1 1   -1    4    3 o  238.412   4.7515  468.531   18.385  475.176   24.321  459.672   28.082  240.421   6.1613  236.404   7.2350 4.017059 9.502976 
1 1 1   -1    4    4 o  146.176   4.0634  176.252   9.6285  172.042   14.751  179.378   12.710  144.630   6.2118  147.721   5.2403 -3.091141 8.126900 
1 1 1   -1    4    5 o  178.162   3.4577  260.945   10.114  258.917   14.350  262.947   14.257  177.472   4.9246  178.851   4.8551 -1.379272 6.915479 
1 1 1   -1    4    6 o  177.177   3.9238  256.740   11.332  272.386   17.283  244.943   15.007  181.856   5.7884  172.497   5.2988 9.358551 7.847517 
1 1 1   -1    4    7 f  265.662   4.9432  585.191   21.445  591.991   28.963  576.939   31.905  267.499   6.5946  263.825   7.3655 3.674408 9.886333 
1 1 1   -1    4    8 o  112.824   4.8530  100.326   7.3646   96.853   8.2399  114.113   16.419  108.432   4.6284  117.216   8.5314 -8.784172 9.706035 
1 1 1   -1    4    9 o  231.237   4.3795  442.252   16.622  455.357   23.841  429.855   23.188  234.570   6.1902  227.905   6.1967 6.665039 8.758909 
1 1 1   -1    4   10 o  274.684   5.6921  620.506   25.196  647.192   39.997  602.949   32.442  279.337   8.7209  270.030   7.3174 9.307678 11.38414 
1 1 1   -1    4   11 o  129.372   3.5714  137.271   7.5217  141.145   11.476  134.354   9.9587  130.949   5.3379  127.795   4.7462 3.153549 7.142821 
1 1 1   -1    4   12 o  211.938   4.8954  364.668   16.114  385.912   28.089  354.248   19.673  216.373   7.9067  207.504   5.7743 8.869095 9.790740 
1 1 1   -1    4   13 o  113.004   5.2877   94.886   7.1561   90.563   7.7223  121.167   19.039  104.950   4.4816  121.059   9.5790 -16.10875 10.57548 
1 1 1   -1    4   14 o   63.269   5.1391   34.350   5.1125   39.642   6.7004   26.976   7.9094   69.388   5.8814   57.151   8.4292 12.23692 10.27822 
1 1 1   -1    4   15 f  191.750   4.1072  303.078   12.648  302.089   20.078  303.729   16.285  191.419   6.3884  192.080   5.1637 -0.6607971 8.214349 
1 1 1   -1    4   16 o   63.003   4.5325   32.757   4.6878   32.004   6.5642   33.540   6.6968   62.264   6.4210   63.742   6.3988 -1.477905 9.065014 
1 1 1   -1    4   17 o   80.192   4.2127   50.397   5.3301   43.994   6.5332   63.144   9.2174   73.008   5.4502   87.375   6.4252 -14.36694 8.425405 
1 1 1   -1    4   18 o  112.748   3.5834  104.800   6.6233  107.332   9.6836  102.574   9.0790  114.013   5.1730  111.483   4.9601 2.530022 7.166759 
1 1 1   -1    4   19 o  240.225   4.8732  482.926   19.033  494.364   25.396  468.270   28.748  243.767   6.3454  236.684   7.3978 7.082825 9.746359 
1 1 1   -1    4   20 o   31.054   6.1545   8.1815   3.6524   2.5032   5.2960   13.332   5.0438   23.104   9.2339   39.003   8.1393 -15.89951 12.30908 
1 1 1   -1    4   21 f   90.762   4.1530   68.572   6.1720   65.688   8.3650   72.017   9.1439   88.710   5.7432   92.815   6.0004 -4.105331 8.305959 
1 1 1   -1    4   22 o   86.037   5.4443   63.101   7.0700   62.352   12.738   63.434   8.4993   85.078   9.1190   86.995   5.9504 -1.916870 10.88869 
1 1 1   -1    4   23 o   75.890   5.6997   48.609   6.5167   47.274   7.7641   51.789   11.988   74.814   6.3208   76.966   9.4865 -2.151413 11.39934 
1 1 1   -1    4   24 o   54.492   10.353   27.181   8.9243   0.0000   0.0000   27.181   8.9243  ?   ?    54.492   10.353      ?      ? 
1 1 1   -1    5    1 o  375.408   7.1973  1163.04   42.759  1168.58   53.809  1153.55   70.433  376.802   8.6977  374.013   11.470 2.788727 14.39452 
1 1 1   -1    5    2 o   88.931   4.9265   64.987   7.1933   64.987   7.1933   0.0000   0.0000   88.931   4.9265  ?   ?       ?      ? 
1 1 1   -1    5    3 o  196.238   5.3113  316.762   16.939  320.959   25.943  313.643   22.364  197.321   8.0078  195.156   6.9796 2.164978 10.62258 
1 1 1   -1    5    4 o  281.876   5.8586  650.096   24.654  643.592   29.232  666.120   45.882  279.675   6.3661  284.077   9.8370 -4.402161 11.71723 
1 1 1   -1    5    5 o  232.331   4.2325  444.728   16.142  446.834   22.618  442.542   23.044  232.902   5.9147  231.761   6.0558 1.140488 8.465039 
1 1 1   -1    5    6 o   19.149   4.1332   2.9841   1.4258   2.4441   1.9486   3.6066   2.0919   17.633   5.8072   20.664   5.8831 -3.031168 8.266463 
1 1 1   -1    5    7 o  308.358   11.074  719.375   39.231  687.640   42.021  934.901  109.507  287.942   8.8883  328.773   20.286 -40.83176 22.14821 
1 1 1   -1    5    8 o   64.016   3.7049   33.329   3.8596   30.426   5.0635   37.356   5.9628   60.744   5.0770   67.288   5.3972 -6.544121 7.409844 
1 1 1   -1    5    9 o  270.264   5.5167  605.421   24.424  634.973   34.007  573.941   35.100  277.173   7.4728  263.355   8.1175 13.81711 11.03340 
1 1 1   -1    5   10 o  308.739   5.6728  788.503   28.649  810.117   39.193  763.705   41.981  313.374   7.6175  304.104   8.4080 9.270111 11.34553 
1 1 1   -1    5   11 o  124.965   3.2822  128.401   6.7341  129.408   9.5523  127.406   9.4949  125.452   4.6376  124.478   4.6458 0.9742661 6.564335 
1 1 1   -1    5   12 o  313.527   5.5337  816.605   27.935  843.782   36.468  778.014   43.457  320.036   6.9402  307.018   8.6209 13.01743 11.06740 
1 1 1   -1    5   13 o  456.362   8.0886  1740.37   59.444  1798.54   77.653  1658.03   92.386  466.146   10.146  446.577   12.600 19.56876 16.17723 
1 1 1   -1    5   14 o   97.503   3.8363   76.449   5.9495   71.483   7.4314   85.313   9.9287   93.219   4.8554  101.787   5.9410 -8.568466 7.672697 
1 1 1   -1    5   15 o  146.126   3.7008  167.597   7.8641  158.819   9.0857  193.816   15.702  138.958   3.9823  153.294   6.2388 -14.33600 7.401503 
1 1 1   -1    5   16 o  177.084   4.0317  250.404   10.317  241.533   11.920  276.894   20.599  171.260   4.2392  182.908   6.8591 -11.64763 8.063375 
1 1 1   -1    5   17 o   72.903   4.2179   43.404   5.0082   39.919   6.5935   48.156   7.7000   69.502   5.7780   76.304   6.1462 -6.802101 8.435728 
1 1 1   -1    5   18 o  107.922   5.0707   94.939   8.0967   92.585   9.5136  101.124   15.420  105.817   5.4759  110.026   8.5360 -4.209724 10.14139 
1 1 1   -1    5   19 o  166.427   3.3152  228.489   9.0272  221.698   12.193  236.727   13.429  163.740   4.5355  169.115   4.8364 -5.375519 6.630346 
1 1 1   -1    5   20 o   98.267   3.9596   78.444   6.2224   88.386   10.244   72.631   7.8330  102.978   6.0588   93.556   5.0994 9.422325 7.919203 
1 1 1   -1    5   21 f   94.126   4.0768   72.431   6.1751   81.491   9.9731   66.799   7.8638   98.692   6.1547   89.560   5.3478 9.131905 8.153525 
1 1 1   -1    5   22 o   39.298   6.0654   13.675   3.8027   12.926   5.2739   14.486   5.4880   38.147   8.6232   40.449   8.5321 -2.302010 12.13078 
1 1 1   -1    5   23 o  195.689   3.7203  320.174   11.887  315.198   15.943  326.402   17.839  194.169   5.0010  197.209   5.5094 -3.040665 7.440633 
1 1 1   -1    5   24 o  105.827   4.3279   95.150   7.5166   93.036   10.700   97.210   10.561  104.603   6.2303  107.053   6.0088 -2.450111 8.655733 
1 1 1   -1    6    1 o  154.141   4.3132  195.803   10.474  194.258   17.439  196.674   13.099  153.618   6.9142  154.664   5.1583 -1.045944 8.626423 
1 1 1   -1    6    2 o  293.438   6.7764  708.303   32.294  726.460   49.727  695.060   42.469  296.573   10.212  290.303   8.9101 6.270020 13.55281 
1 1 1   -1    6    3 o  157.806   7.3122  205.392   18.946   0.0000   0.0000  205.392   18.946  ?   ?   157.806   7.3122      ?      ? 
1 1 1   -1    6    4 o  288.438   5.8061  689.016   27.255  672.603   41.098  701.901   36.413  285.239   8.7756  291.638   7.6046 -6.398926 11.61213 
1 1 1   -1    6    5 o  201.848   3.5404  335.500   11.640  333.218   15.490  338.460   17.641  201.111   4.6912  202.586   5.3038 -1.475403 7.080758 
1 1 1   -1    6    6 o  165.756   3.4443  224.945   9.1189  220.771   11.571  231.788   14.814  163.794   4.3025  167.718   5.3798 -3.924088 6.888689 
1 1 1   -1    6    7 o  106.706   3.5561   93.828   6.2210   92.986   8.5501   94.776   9.0683  106.209   4.9031  107.203   5.1521 -0.9940338 7.112278 
1 1 1   -1    6    8 o   92.637   3.6049   69.987   5.4031   66.559   6.9933   75.065   8.5105   89.879   4.7390   95.395   5.4336 -5.516014 7.209873 
1 1 1   -1    6    9 o   72.428   3.7033   43.196   4.4016   43.579   6.3387   42.840   6.1169   72.734   5.3079   72.121   5.1657 0.6128159 7.406677 
1 1 1   -1    6   10 o  328.872   6.2529  894.537   33.755  910.951   47.527  877.829   47.950  331.950   8.7202  325.795   8.9641 6.155151 12.50583 
1 1 1   -1    6   11 o   94.693   3.7001   73.742   5.7525   73.676   8.0981   73.809   8.1729   94.651   5.2110   94.735   5.2544 -0.8411407E-01 7.400247 
1 1 1   -1    6   12 o  328.852   10.908  813.483   33.981  794.693   35.488  1020.65  117.838  310.574   6.9596  347.130   20.675 -36.55615 21.81537 
1 1 1   -1    6   13 o   62.991   9.1226   32.807   9.4350   32.807   9.4350   0.0000   0.0000   62.991   9.1226  ?   ?       ?      ? 
1 1 1   -1    6   14 o   79.651   4.6324   52.290   5.8523   52.396   9.6123   52.227   7.3773   79.670   7.3484   79.631   5.6425 0.3843689E-01 9.264858 
1 1 1   -1    6   15 o   36.523   6.8065   10.361   3.7559   9.0251   4.3595   14.207   7.3979   32.412   8.1890   40.634   10.874 -8.221653 13.61294 
1 1 1   -1    6   16 o  101.936   5.5594   85.797   9.3045   0.0000   0.0000   85.797   9.3045  ?   ?   101.936   5.5594      ?      ? 
1 1 1   -1    6   17 o  144.985   5.1032  173.557   12.148  173.557   12.148   0.0000   0.0000  144.985   5.1032  ?   ?       ?      ? 
1 1 1   -1    6   18 f  279.119   5.8642  647.170   26.573  668.913   41.031  631.461   34.876  282.836   8.8357  275.402   7.7129 7.433838 11.72848 
1 1 1   -1    6   19 o  135.853   3.8765  144.753   7.4738  136.983   8.5242  170.583   15.541  128.769   4.0318  142.937   6.6221 -14.16803 7.752960 
1 1 1   -1    6   20 o  144.784   5.3013  171.274   10.142  167.410   11.319  187.015   22.843  141.949   4.8565  147.618   9.4249 -5.668854 10.60251 
1 1 1   -1    6   21 o   61.870   6.4844   32.230   6.5870   32.230   6.5870   0.0000   0.0000   61.870   6.4844  ?   ?       ?      ? 
1 1 1   -1    6   22 o   22.698   6.9280  -0.9344   5.0164  -8.4584   8.2866   3.4178   6.3024   20.081   9.4989   25.315   10.088 -5.233353 13.85595 
1 1 1   -1    6   23 o  122.818   5.7749  123.222   8.8651  143.084   21.638  119.216   9.7181  126.359   10.429  119.276   4.9624 7.082489 11.54988 
1 1 1   -1    6   24 o  104.046   4.5215   87.014   7.3526   77.686   8.9244  106.725   12.973   96.137   5.6539  111.955   7.0576 -15.81791 9.042997 
1 1 1   -1    7    1 o  205.284   3.6718  346.738   12.364  345.338   17.090  348.276   17.908  204.860   5.0809  205.708   5.3022 -0.8480988 7.343668 
1 1 1   -1    7    2 o   48.597   4.3098   19.534   3.2839   19.203   5.5119   19.715   4.0888   48.251   6.9576   48.944   5.0881 -0.6930084 8.619583 
1 1 1   -1    7    3 o  156.412   5.1791  200.874   12.844  196.530   16.107  208.459   21.286  154.261   6.3594  158.564   8.1763 -4.302704 10.35828 
1 1 1   -1    7    4 o  166.882   5.3022  227.708   13.699  222.067   16.689  239.357   23.985  163.982   6.1988  169.781   8.6041 -5.799026 10.60449 
1 1 1   -1    7    5 o  196.064   4.3129  315.857   13.822  302.620   18.545  332.402   20.733  191.499   5.8981  200.629   6.2941 -9.129898 8.625779 
1 1 1   -1    7    6 o  145.780   5.4268  161.720   8.3599  157.580   8.8498  196.042   25.480  138.367   3.8955  153.193   10.131 -14.82542 10.85367 
1 1 1   -1    7    7 o  231.289   4.2904  441.848   16.292  446.050   23.051  437.652   23.030  232.394   6.0412  230.184   6.0937 2.210114 8.580752 
1 1 1   -1    7    8 o   80.427   5.1704   53.290   6.8276   0.0000   0.0000   53.290   6.8276  ?   ?    80.427   5.1704      ?      ? 
1 1 1   -1    7    9 o  218.004   4.1495  391.329   14.833  390.766   20.454  391.954   21.543  217.855   5.7183  218.152   6.0146 -0.2971191 8.299034 
1 1 1   -1    7   10 o  151.874   3.8153  184.960   8.9785  203.893   15.865  176.040   10.890  157.407   6.1386  146.341   4.5325 11.06589 7.630608 
1 1 1   -1    7   11 o  232.581   4.5698  444.625   17.436  464.025   25.299  427.075   24.062  237.402   6.4906  227.760   6.4346 9.642334 9.139581 
1 1 1   -1    7   12 o  224.028   4.2403  413.679   15.535  418.784   21.123  407.666   22.926  225.566   5.7036  222.491   6.2760 3.075317 8.480565 
1 1 1   -1    7   13 o  417.330   7.6408  1450.46   51.938  1500.74   69.942  1388.65   77.549  425.725   10.006  408.936   11.550 16.78958 15.28169 
1 1 1   -1    7   14 o  121.971   3.4320  121.740   6.7959  127.213   10.520  117.820   8.9027  124.288   5.1554  119.654   4.5316 4.633850 6.863931 
1 1 1   -1    7   15 o  148.350   3.2717  179.475   7.7109  174.344   9.6814  188.378   12.752  145.538   4.0515  151.161   5.1381 -5.623398 6.543309 
1 1 1   -1    7   16 o  189.695   3.5448  293.185   10.333  286.799   12.505  306.931   18.348  186.625   4.0809  192.764   5.7972 -6.139282 7.089578 
1 1 1   -1    7   17 o  113.791   3.8420  106.727   7.1224  104.813   9.4619  109.228   10.819  112.660   5.1153  114.921   5.7340 -2.261559 7.684063 
1 1 1   -1    7   18 o   70.101   4.3797   40.466   5.0140   37.110   6.6829   44.788   7.5840   66.822   6.0913   73.380   6.2948 -6.557953 8.759495 
1 1 1   -1    7   19 o   58.075   6.6060   28.301   6.2990   28.301   6.2990   0.0000   0.0000   58.075   6.6060  ?   ?       ?      ? 
1 1 1   -1    7   20 o   36.458   6.6348   13.187   4.6572   0.4427   8.5245   18.609   5.5603   25.945   11.140   46.970   7.2101 -21.02509 13.26951 
1 1 1   -1    7   21 o   65.936   6.1597   36.555   6.6684   36.555   6.6684   0.0000   0.0000   65.936   6.1597  ?   ?       ?      ? 
1 1 1   -1    7   22 o  104.451   3.6026   90.462   6.0155   87.755   7.6293   94.911   9.7804  102.612   4.5284  106.291   5.6043 -3.678680 7.205204 
1 1 1   -1    7   23 o  177.255   3.8984  259.753   10.454  252.921   12.485  275.787   19.125  174.204   4.3649  180.306   6.4605 -6.101883 7.796820 
1 1 1   -1    7   24 o   74.613   4.6627   47.342   5.6981   50.837   8.4247   44.396   7.7359   77.113   6.6540   72.113   6.5337 4.999649 9.325493 
1 1 1   -1    8    1 o   57.598   4.9980   27.022   4.6888   30.620   7.2076   24.381   6.1736   60.867   7.2123   54.328   6.9212 6.539127 9.995963 
1 1 1   -1    8    2 o  110.577   3.5719  100.219   6.4247   97.270   8.4705  104.214   9.8583  108.692   4.7465  112.462   5.3390 -3.769661 7.143806 
1 1 1   -1    8    3 o   47.002   4.9836   18.163   3.3606   19.447   6.4209   17.679   3.9439   47.700   8.5109   46.305   5.1875 1.394802 9.967204 
1 1 1   -1    8    4 o  265.672   6.3282  585.156   27.139  575.100   35.163  599.972   42.680  263.174   8.1378  268.169   9.6934 -4.995056 12.65644 
1 1 1   -1    8    5 o   94.512   5.3126   72.905   8.0518   79.834   13.092   68.689   10.211   97.972   8.1387   91.052   6.8307 6.920456 10.62524 
1 1 1   -1    8    6 o  236.148   4.4941  462.333   16.743  452.017   27.672  468.290   21.029  233.889   7.2059  238.406   5.3724 -4.516357 8.988174 
1 1 1   -1    8    7 o  216.162   3.9908  380.212   13.271  371.438   16.070  399.020   23.530  212.433   4.6075  219.892   6.5173 -7.458969 7.981521 
1 1 1   -1    8    8 o  194.176   4.6225  291.883   12.918  273.504   14.810  350.369   26.418  182.327   4.9472  206.025   7.8099 -23.69875 9.244913 
1 1 1   -1    8    9 o  104.899   3.5165   89.971   5.9706   93.468   9.3359   87.551   7.7665  106.601   5.3340  103.198   4.5837 3.403198 7.032942 
1 1 1   -1    8   10 o  508.253   9.6774  2151.35   80.687  2229.81  113.382  2070.85  114.850  517.823   13.336  498.684   14.027 19.13889 19.35480 
1 1 1   -1    8   11 o  143.213   5.4737  150.796   7.7191  146.627   8.0876  193.452   25.869  133.572   3.6878  152.854   10.308 -19.28264 10.94742 
1 1 1   -1    8   12 o  173.627   3.4948  247.152   9.9267  257.423   14.793  238.738   13.389  176.887   5.0936  170.368   4.7864 6.519104 6.989633 
1 1 1   -1    8   13 o  363.759   7.6509  1086.83   44.937  1167.07   71.278  1033.90   57.891  374.452   11.594  353.066   9.9866 21.38559 15.30175 
1 1 1   -1    8   14 o  119.866   4.4161  117.742   8.6624  106.297   11.761  131.314   12.807  113.533   6.3092  126.199   6.1809 -12.66605 8.832274 
1 1 1   -1    8   15 o  137.204   3.3837  151.735   7.1091  164.755   12.813  145.944   8.5451  141.264   5.5243  133.143   3.9089 8.120193 6.767383 
1 1 1   -1    8   17 o  217.820   4.7541  378.398   15.219  360.826   17.722  427.774   29.706  209.013   5.1640  226.626   7.9836 -17.61247 9.508169 
1 1 1   -1    8   18 o  218.137   6.0746  395.856   21.756   0.0000   0.0000  395.856   21.756  ?   ?   218.137   6.0746      ?      ? 
1 1 1   -1    8   19 o  113.463   5.2155  102.005   7.5602  118.661   18.079   98.475   8.3229  117.932   9.3367  108.994   4.6509 8.937981 10.43098 
1 1 1   -1    8   20 o   35.142   5.8891   10.440   3.3781   7.1965   4.4127   15.031   5.2504   28.834   8.6401   41.451   8.0046 -12.61716 11.77815 
1 1 1   -1    8   22 f   70.652   4.5005   42.014   5.2095   45.664   7.6498   38.858   7.1139   73.510   6.3382   67.795   6.3911 5.715569 9.001028 
1 1 1   -1    8   23 o   16.588   5.1985  -0.9638   2.7323  -1.2186   3.4735  -0.5504   4.4250   15.202   6.7961   17.974   7.8684 -2.771765 10.39707 
1 1 1   -1    9    1 o   94.815   3.6214   73.389   5.5706   69.578   7.2595   78.846   8.6874   91.877   4.8124   97.753   5.4128 -5.875557 7.242738 
1 1 1   -1    9    2 o  175.265   3.6681  253.308   10.522  255.162   15.533  251.736   14.304  175.824   5.3807  174.706   4.9867 1.117661 7.336182 
1 1 1   -1    9    3 o  195.805   4.4468  316.694   13.271  315.703   16.019  318.863   23.696  195.608   4.9878  196.002   7.3633 -0.3941040 8.893617 
1 1 1   -1    9    4 o   69.431   5.3964   39.751   6.1377   41.608   9.0576   38.173   8.3461   70.917   7.7790   67.946   7.4814 2.970856 10.79280 
1 1 1   -1    9    5 o  314.271   7.8232  814.981   38.832  791.309   48.376  857.872   65.116  308.577   9.5483  319.964   12.395 -11.38693 15.64640 
1 1 1   -1    9    6 o  278.029   5.1222  648.578   22.555  591.943   36.211  684.484   28.832  267.757   8.2368  288.301   6.0910 -20.54358 10.24430 
1 1 1   -1    9    7 f   62.067   4.9304   31.696   5.0243   0.0000   0.0000   31.696   5.0243  ?   ?    62.067   4.9304      ?      ? 
1 1 1   -1    9    8 o  185.130   3.5585  281.370   10.796  288.626   15.843  275.082   14.750  187.347   5.1507  182.913   4.9114 4.434631 7.117012 
1 1 1   -1    9    9 o  208.839   4.3127  359.623   14.746  349.711   21.502  368.425   20.262  206.093   6.3543  211.584   5.8326 -5.491074 8.625351 
1 1 1   -1    9   10 o  317.281   5.7214  832.730   29.659  852.536   40.288  809.295   43.823  321.501   7.6322  313.060   8.5258 8.441193 11.44289 
1 1 1   -1    9   11 o  160.999   3.9016  208.477   9.8935  230.288   16.880  197.064   12.211  167.216   6.1483  154.782   4.8049 12.43419 7.803113 
1 1 1   -1    9   12 o  227.294   4.4162  425.919   16.477  433.301   23.191  418.394   23.414  229.296   6.1600  225.293   6.3298 4.003265 8.832436 
1 1 1   -1    9   13 o  390.992   7.5836  1272.12   48.658  1319.52   68.822  1224.75   68.803  398.372   10.522  383.611   10.924 14.76105 15.16719 
1 1 1   -1    9   14 o   86.690   4.0202   61.547   5.6773   65.992   8.6966   58.246   7.4946   89.373   5.9266   84.007   5.4337 5.366440 8.040474 
1 1 1   -1    9   15 o  113.502   3.7763  103.396   6.5895   98.317   7.9318  114.709   11.838  109.227   4.4229  117.776   6.1220 -8.548866 7.552510 
1 1 1   -1    9   16 o  228.321   4.3343  431.433   16.062  429.612   21.159  433.910   24.676  227.902   5.6547  228.739   6.5704 -0.8367157 8.668665 
1 1 1   -1    9   17 o  205.482   3.9940  350.022   13.428  346.522   18.204  354.199   19.886  204.442   5.4233  206.523   5.8647 -2.080505 7.987975 
1 1 1   -1    9   18 o   92.294   5.4961   71.019   8.3284   71.019   8.3284   0.0000   0.0000   92.294   5.4961  ?   ?       ?      ? 
1 1 1   -1    9   19 f   63.526   4.4766   32.914   4.6009   28.415   5.9257   39.743   7.3008   58.237   6.1973   68.814   6.4618 -10.57708 8.953249 
1 1 1   -1    9   20 o   60.462   6.6061   30.864   6.5579   0.0000   0.0000   30.864   6.5579  ?   ?    60.462   6.6061      ?      ? 
1 1 1   -1    9   21 o   82.887   6.0822   57.921   8.2773   57.921   8.2773   0.0000   0.0000   82.887   6.0822  ?   ?       ?      ? 
1 1 1   -1    9   22 o   50.993   5.2602   22.348   4.4007   23.577   6.3370   21.203   6.1158   52.367   7.3704   49.618   7.5071 2.748844 10.52041 
1 1 1   -1    9   23 o   49.638   7.1375   20.991   5.8170   20.991   5.8170   0.0000   0.0000   49.638   7.1375  ?   ?       ?      ? 
1 1 1   -1   10    1 o   59.670   4.9199   25.040   4.1486   21.485   4.6609   38.598   9.1018   51.058   5.5599   68.283   8.1185 -17.22559 9.839820 
1 1 1   -1   10    2 o  259.714   4.3323  554.547   18.175  545.608   23.585  567.618   28.519  257.258   5.5838  262.170   6.6254 -4.912231 8.664572 
1 1 1   -1   10    3 f  200.735   3.8255  330.403   12.358  324.626   15.901  339.212   19.637  198.591   4.8767  202.879   5.8953 -4.288193 7.650993 
1 1 1   -1   10    4 o   89.536   4.2825   66.244   6.1424   67.098   7.8943   64.935   9.7782   90.300   5.3246   88.772   6.7087 1.528160 8.564952 
1 1 1   -1   10    5 o  229.236   5.7371  431.497   20.800  424.727   26.025  443.468   34.607  226.943   6.9844  231.530   9.1037 -4.587341 11.47428 
1 1 1   -1   10    6 o   84.588   7.5796   58.989   10.527   0.0000   0.0000   58.989   10.527  ?   ?    84.588   7.5796      ?      ? 
1 1 1   -1   10    7 o   34.685   5.5025   12.422   3.3189   1.3846   5.9787   17.338   3.9902   23.455   9.6485   45.914   5.2932 -22.45833 11.00502 
1 1 1   -1   10    8 o  114.608   3.4383  105.284   6.3627   93.914   8.1453  123.081   10.191  106.878   4.6417  122.337   5.0737 -15.45855 6.876595 
1 1 1   -1   10    9 o   71.337   5.0810   42.161   5.4176   41.439   9.9574   42.465   6.4570   70.839   8.5611   71.835   5.4746 -0.9959183 10.16191 
1 1 1   -1   10   10 o   86.371   5.2003   57.257   6.7885   51.394   7.9821   72.583   12.905   78.994   6.1543   93.747   8.3843 -14.75269 10.40060 
1 1 1   -1   10   11 o  200.155   3.7016  329.961   12.149  333.213   16.811  326.406   17.577  201.203   5.0888  199.107   5.3768 2.096207 7.403134 
1 1 1   -1   10   12 o  278.284   7.1105  619.487   28.072  691.991   57.718  597.023   32.127  287.751   12.217  268.817   7.2791 18.93433 14.22099 
1 1 1   -1   10   13 o  185.845   3.6798  284.854   11.227  287.913   15.804  281.738   15.951  186.861   5.1512  184.829   5.2563 2.031235 7.359649 
1 1 1   -1   10   14 o   43.727   6.4327   15.815   4.6183   15.815   4.6183   0.0000   0.0000   43.727   6.4327  ?   ?       ?      ? 
1 1 1   -1   10   15 o  105.602   6.7675   73.810   9.4326   62.857   10.312  129.945   23.344   87.041   7.2157  124.162   11.451 -37.12095 13.53496 
1 1 1   -1   10   16 f  130.703   3.6421  140.861   7.7364  138.753   10.203  143.712   11.866  129.616   4.7945  131.790   5.4838 -2.173782 7.284182 
1 1 1   -1   10   17 o   78.019   5.6422   50.774   7.0727   49.166   9.0503   53.297   11.336   76.622   7.1940   79.416   8.6938 -2.794281 11.28433 
1 1 1   -1   10   18 o  184.611   5.2333  283.481   15.862   0.0000   0.0000  283.481   15.862  ?   ?   184.611   5.2333      ?      ? 
1 1 1   -1   10   19 o  103.639   5.8368   89.810   9.9319   89.810   9.9319   0.0000   0.0000  103.639   5.8368  ?   ?       ?      ? 
1 1 1   -1   10   20 o   46.874   7.3498   16.517   6.9226  -1.1592   9.1498   40.183   10.587   25.576   11.252   68.172   9.4585 -42.59597 14.69968 
1 1 1   -1   10   22 o   38.378   11.579   13.792   7.9049   0.0000   0.0000   13.792   7.9049  ?   ?    38.378   11.579      ?      ? 
1 1 1   -1   11    1 o  177.025   3.6825  257.847   10.685  259.049   15.591  256.782   14.672  177.402   5.3529  176.649   5.0588 0.7527618 7.365054 
1 1 1   -1   11    2 o  184.982   3.6864  280.031   10.853  275.352   13.699  287.919   17.787  182.971   4.5600  186.992   5.7934 -4.021362 7.372707 
1 1 1   -1   11    3 o  296.652   4.7223  723.818   22.893  736.932   34.203  713.175   30.812  299.036   6.9663  294.268   6.3773 4.768127 9.444519 
1 1 1   -1   11    4 o  251.334   4.2199  517.905   17.091  510.079   22.066  529.643   27.023  249.024   5.3968  253.645   6.4888 -4.620819 8.439788 
1 1 1   -1   11    5 o  151.359   4.6311  183.199   8.8944  197.218   21.173  180.195   9.8012  154.641   8.3389  148.076   4.0314 6.565689 9.262262 
1 1 1   -1   11    6 o  462.969   10.144  1785.54   77.100  1772.22  108.216  1799.26  109.874  461.243   14.290  464.695   14.401 -3.452637 20.28748 
1 1 1   -1   11    7 o  270.992   5.2003  601.569   20.082  612.977   40.189  597.773   23.184  272.420   8.9852  269.564   5.2382 2.856567 10.40057 
1 1 1   -1   11    8 o  180.325   4.9935  263.134   11.067  275.464   27.240  260.697   12.112  182.570   9.0874  178.079   4.1424 4.491898 9.986959 
1 1 1   -1   11    9 o  488.540   9.9027  1998.40   78.795  1931.86  118.003  2051.94  105.852  480.622   14.954  496.457   12.986 -15.83536 19.80536 
1 1 1   -1   11   10 o  239.460   4.5660  472.799   17.070  472.582   29.036  472.914   21.102  239.260   7.3916  239.661   5.3627 -0.4008942 9.132022 
1 1 1   -1   11   11 o  104.875   4.0634   89.578   6.9419   82.553   9.1456   99.127   10.663  100.094   5.5650  109.656   5.9225 -9.561531 8.126798 
1 1 1   -1   11   12 o  173.181   7.1339  214.654   12.109  206.810   12.663  298.436   41.385  158.416   4.8687  187.946   13.411 -29.53012 14.26779 
1 1 1   -1   11   13 o  165.130   3.4368  224.191   9.2695  230.743   13.918  218.967   12.426  167.261   5.0681  162.999   4.6433 4.262939 6.873592 
1 1 1   -1   11   14 o  194.551   3.7301  312.367   11.846  310.883   15.902  314.217   17.756  194.092   4.9900  195.010   5.5456 -0.9184418 7.460145 
1 1 1   -1   11   15 o   33.539   8.2863   9.7457   4.5364   0.0000   0.0000   9.7457   4.5364  ?   ?    33.539   8.2863      ?      ? 
1 1 1   -1   11   16 o  121.152   4.1746  115.548   7.7664  140.313   14.214  105.008   9.2729  129.709   6.6744  112.594   5.0161 17.11463 8.349116 
1 1 1   -1   11   17 o  229.259   6.2684  438.486   23.595  438.486   23.595   0.0000   0.0000  229.259   6.2684  ?   ?       ?      ? 
1 1 1   -1   11   18 o   77.499   4.2355   49.554   5.3279   46.201   6.9399   54.366   8.3147   74.417   5.6799   80.581   6.2845 -6.164215 8.470959 
1 1 1   -1   11   19 o  147.664   3.6801  176.370   7.8804  170.201   9.1288  194.412   15.611  143.308   3.8798  152.020   6.2546 -8.712143 7.360228 
1 1 1   -1   11   20 o   82.490   4.3223   57.133   5.8333   60.645   8.7048   54.271   7.8589   84.727   6.2575   80.254   5.9642 4.472466 8.644560 
1 1 1   -1   11   21 o   58.375   7.8026   29.455   7.4784   29.455   7.4784   0.0000   0.0000   58.375   7.8026  ?   ?       ?      ? 
1 1 1   -1   11   22 o   65.536   6.5792   36.390   7.0794   36.390   7.0794   0.0000   0.0000   65.536   6.5792  ?   ?       ?      ? 
1 1 1   -1   12    1 o   95.365   3.7868   73.579   5.8351   68.371   7.5048   81.542   9.2789   91.179   5.0131   99.550   5.6770 -8.371384 7.573586 
1 1 1   -1   12    2 f  196.815   4.6597  317.605   13.589  315.767   16.046  322.264   25.552  195.946   4.9876  197.685   7.8724 -1.738953 9.319372 
1 1 1   -1   12    3 o  138.064   3.5816  156.400   8.0712  153.451   10.797  160.134   12.152  136.605   4.8139  139.523   5.3046 -2.917908 7.163221 
1 1 1   -1   12    4 o  189.451   3.6946  294.856   11.426  292.037   15.321  298.388   17.150  188.450   4.9518  190.452   5.4846 -2.001587 7.389287 
1 1 1   -1   12    5 o   45.181   7.4841   16.826   3.8733   17.018   11.315   16.801   4.1224   45.178   13.898   45.184   5.5568 -0.5252838E-02 14.96816 
1 1 1   -1   12    6 o  286.960   5.7790  678.533   26.767  685.638   41.979  673.665   34.747  288.087   8.8751  285.834   7.4041 2.253204 11.55802 
1 1 1   -1   12    7 o  158.391   4.6593  201.922   8.5901  213.611   22.665  199.961   9.2827  160.800   8.5848  155.982   3.6246 4.818237 9.318604 
1 1 1   -1   12    8 o  272.622   5.1466  616.572   21.997  601.162   36.844  625.107   27.419  269.760   8.3186  275.485   6.0621 -5.724731 10.29312 
1 1 1   -1   12    9 o   53.645   6.1211   21.339   4.2267   29.341   9.9643   19.583   4.6674   58.536   10.764   48.754   5.8308 9.781597 12.24221 
1 1 1   -1   12   10 o  138.763   5.2461  156.675   10.795  164.600   20.433  153.607   12.714  140.984   8.8273  136.543   5.6713 4.441086 10.49216 
1 1 1   -1   12   11 o  130.996   4.7617  140.301   8.9136  145.365   17.824  138.612   10.293  132.309   8.2052  129.682   4.8342 2.626892 9.523368 
1 1 1   -1   12   12 o  276.180   5.6819  635.137   25.662  612.571   37.606  654.804   35.106  271.412   8.4389  280.948   7.6106 -9.535736 11.36382 
1 1 1   -1   12   13 o  231.796   4.2196  445.071   15.990  451.348   21.724  437.650   23.622  233.669   5.6625  229.921   6.2574 3.748032 8.439155 
1 1 1   -1   12   14 o  254.628   6.3957  537.227   26.738  537.227   26.738   0.0000   0.0000  254.628   6.3957  ?   ?       ?      ? 
1 1 1   -1   12   15 o   99.374   4.0701   80.009   6.3942   89.323   10.830   75.025   7.9224  103.577   6.3685   95.170   5.0701 8.406715 8.140255 
1 1 1   -1   12   16 o   67.688   6.0226   38.269   6.6932   0.0000   0.0000   38.269   6.6932  ?   ?    67.688   6.0226      ?      ? 
1 1 1   -1   12   17 o  109.001   3.9730   99.204   7.1067   98.783   10.202   99.601   9.9050  108.745   5.7142  109.257   5.5217 -0.5117493 7.946099 
1 1 1   -1   12   18 o   62.137   5.6414   33.541   5.2710   34.489   6.3614   31.466   9.4148   64.076   6.0468   60.198   9.5257 3.878010 11.28283 
1 1 1   -1   12   19 o  114.218   7.8555  111.510   14.731   0.0000   0.0000  111.510   14.731  ?   ?   114.218   7.8555      ?      ? 
1 1 1   -1   12   20 o  104.890   5.5359   92.421   9.5337   0.0000   0.0000   92.421   9.5337  ?   ?   104.890   5.5359      ?      ? 
1 1 1   -1   12   21 o   36.225   7.9811   3.6828   4.5036   28.422   12.016  -0.3605   4.8577   53.451   13.645   18.999   8.2824 34.45211 15.96212 
1 1 1   -1   13    1 o  220.779   4.0606  399.872   14.567  392.177   19.181  410.359   22.391  218.316   5.3511  223.242   6.1090 -4.925415 8.121169 
1 1 1   -1   13    2 o  216.949   5.2076  383.108   16.461  377.438   19.196  398.863   32.000  214.166   5.4591  219.731   8.8699 -5.565384 10.41526 
1 1 1   -1   13    3 o  112.507   3.6944   96.456   5.9254   89.493   6.7476  119.918   12.386  104.344   3.9386  120.671   6.2516 -16.32674 7.388891 
1 1 1   -1   13    4 o  102.325   3.7267   84.906   6.1747   79.128   7.9864   93.493   9.7358   98.074   4.9597  106.577   5.5638 -8.502594 7.453478 
1 1 1   -1   13    5 o  201.384   3.6983  333.673   12.223  334.695   17.544  332.709   17.040  201.678   5.2983  201.090   5.1611 0.5870972 7.396505 
1 1 1   -1   13    6 o  176.824   4.6972  257.395   12.527  258.558   22.793  256.892   14.995  176.968   7.8444  176.679   5.1692 0.2882385 9.394460 
1 1 1   -1   13    7 o  281.091   5.5990  655.337   25.521  635.967   38.973  669.880   33.768  277.289   8.5604  284.894   7.2192 -7.605011 11.19805 
1 1 1   -1   13    8 o  187.430   4.5152  290.379   13.112  288.117   22.613  291.525   16.093  186.725   7.3760  188.135   5.2100 -1.410172 9.030463 
1 1 1   -1   13    9 o   60.194   6.0789   34.210   4.7313   23.950   9.2995   37.793   5.4957   52.642   11.109   67.746   4.9409 -15.10392 12.15779 
1 1 1   -1   13   10 o  134.987   3.9267  150.022   8.7028   0.0000   0.0000  150.022   8.7028  ?   ?   134.987   3.9267      ?      ? 
1 1 1   -1   13   11 o  239.595   4.9524  474.352   19.243  483.020   29.742  468.111   25.237  241.313   7.5067  237.877   6.4617 3.435928 9.904770 
1 1 1   -1   13   12 o  228.373   6.3100  427.986   21.654  452.969   40.096  417.699   25.729  232.292   10.513  224.454   6.9816 7.837997 12.61999 
1 1 1   -1   13   13 o  133.038   6.0241  140.631   11.381  162.092   23.514  134.065   13.006  138.844   10.315  127.232   6.2260 11.61253 12.04819 
1 1 1   -1   13   14 o   75.068   5.9411   46.637   6.3218   48.936   12.798   45.894   7.2708   75.825   10.280   74.311   5.9592 1.513458 11.88214 
1 1 1   -1   13   15 o  226.542   4.9942  428.871   18.051  446.085   29.434  418.494   22.853  229.525   7.8107  223.559   6.2260 5.965027 9.988461 
1 1 1   -1   13   16 o   27.033   8.3477   6.2427   4.0776   0.0000   0.0000   6.2427   4.0776  ?   ?    27.033   8.3477      ?      ? 
1 1 1   -1   13   17 o   66.223   6.3015   36.847   6.8516   36.847   6.8516   0.0000   0.0000   66.223   6.3015  ?   ?       ?      ? 
1 1 1   -1   13   18 o  143.028   5.1959  170.678   12.202  170.678   12.202   0.0000   0.0000  143.028   5.1959  ?   ?       ?      ? 
1 1 1   -1   13   19 o   25.329   8.8682   5.0879   4.5514   0.0000   0.0000   5.0879   4.5514  ?   ?    25.329   8.8682      ?      ? 
1 1 1   -1   13   20 o   56.318   7.5541   27.206   6.9850   27.206   6.9850   0.0000   0.0000   56.318   7.5541  ?   ?       ?      ? 
1 1 1   -1   13   21 o   73.914   6.2450   46.478   7.5787   46.478   7.5787   0.0000   0.0000   73.914   6.2450  ?   ?       ?      ? 
1 1 1   -1   14    1 o  311.434   7.0899  801.119   36.026  785.924   48.122  820.494   54.340  308.216   9.5094  314.651   10.518 -6.434601 14.17974 
1 1 1   -1   14    2 o   89.967   4.0380   66.732   5.9183   65.913   8.9151   67.377   7.9136   89.456   6.0699   90.479   5.3271 -1.022743 8.075935 
1 1 1   -1   14    3 o  115.158   5.3596  102.270   8.2901   97.382   9.2448  122.337   18.731  108.770   5.1767  121.545   9.3863 -12.77513 10.71918 
1 1 1   -1   14    4 o  155.475   3.8664  189.390   8.7149  179.367   10.050  219.776   17.499  147.685   4.1446  163.264   6.5282 -15.57921 7.732743 
1 1 1   -1   14    5 o  393.598   6.0628  1281.63   39.169  1300.45   56.219  1263.88   54.602  396.381   8.6384  390.815   8.5094 5.565582 12.12569 
1 1 1   -1   14    6 o   43.309   6.8225   18.914   4.2315   9.1814   8.8989   21.758   4.8102   35.237   12.397   51.382   5.7017 -16.14561 13.64504 
1 1 1   -1   14    7 o  173.264   4.8612  239.058   9.2810  259.944   26.297  236.086   9.9193  177.075   9.0451  169.453   3.5653 7.621811 9.722373 
1 1 1   -1   14    8 o   97.204   5.9614   62.972   6.0177  100.894   19.855   59.136   6.3147  109.689   11.025   84.719   4.5398 24.96976 11.92283 
1 1 1   -1   14    9 o  147.937   5.0938  173.743   8.1655  191.800   23.653  171.299   8.7004  151.601   9.5026  144.274   3.6729 7.327148 10.18770 
1 1 1   -1   14   10 o   95.513   6.2432   69.964   8.8489   91.057   17.447   62.658   10.268  104.148   10.203   86.877   7.1982 17.27091 12.48642 
1 1 1   -1   14   11 o   56.160   6.7347   28.297   4.9286   24.358   10.330   29.458   5.6082   52.627   12.193   59.692   5.7223 -7.064442 13.46939 
1 1 1   -1   14   12 o   61.515   6.5662   33.597   5.3278   29.623   10.893   34.847   6.1084   58.133   11.815   64.897   5.7328 -6.763836 13.13239 
1 1 1   -1   14   13 o   64.498   6.2604   33.096   5.5068   38.835   12.086   31.592   6.1863   67.369   10.927   61.628   6.1138 5.741051 12.52085 
1 1 1   -1   14   14 o   20.842   6.0551   1.8808   3.0709 -11.8170   8.8902   3.7367   3.2724   19.771   9.4859   21.913   7.5282 -2.141804 12.11017 
1 1 1   -1   14   15 o  105.411   9.1709   95.318   15.872   95.318   15.872   0.0000   0.0000  105.411   9.1709  ?   ?       ?      ? 
1 1 1   -1   14   16 o   96.917   9.5563   81.113   15.206   81.113   15.206   0.0000   0.0000   96.917   9.5563  ?   ?       ?      ? 
1 1 1   -1   14   17 o   74.912   10.596   49.093   13.032   49.093   13.032   0.0000   0.0000   74.912   10.596  ?   ?       ?      ? 
1 1 1   -1   14   18 o  147.389   4.9846  181.555   12.062  181.555   12.062   0.0000   0.0000  147.389   4.9846  ?   ?       ?      ? 
1 1 1   -1   14   19 o   46.634   6.8522   16.619   4.5142   13.271   5.1447   27.824   9.4113   38.424   8.3901   54.844   10.836 -16.41986 13.70438 
1 1 1   -1   14   20 o   59.050   7.0211   29.673   6.8071   0.0000   0.0000   29.673   6.8071  ?   ?    59.050   7.0211      ?      ? 
1 1 1   -1   15    1 o  207.862   3.9709  353.057   12.933  346.241   15.978  366.006   22.024  205.090   4.7451  210.634   6.3683 -5.543457 7.941722 
1 1 1   -1   15    2 o  152.780   3.6759  191.152   8.9057  196.350   14.724  188.153   11.183  154.348   5.8101  151.211   4.5045 3.136978 7.351701 
1 1 1   -1   15    3 o  111.583   5.2155   99.257   7.7671  109.059   17.367   96.806   8.6839  114.717   9.2207  108.448   4.8770 6.268951 10.43099 
1 1 1   -1   15    4 o  224.438   6.2788  402.755   17.570  440.626   42.866  395.108   19.263  229.876   11.358  219.001   5.3571 10.87537 12.55753 
1 1 1   -1   15    5 o  339.383   5.6689  953.969   31.194  962.813   48.150  947.573   40.950  340.473   8.6133  338.292   7.3726 2.180176 11.33774 
1 1 1   -1   15    6 o  245.132   4.3397  495.151   17.275  485.985   22.712  507.733   26.609  242.567   5.7028  247.697   6.5428 -5.129730 8.679335 
1 1 1   -1   15    7 o  111.531   4.8001  102.425   6.8374  103.866   15.885  102.097   7.5751  111.717   8.6600  111.345   4.1436 0.3722763 9.600260 
1 1 1   -1   15    8 o  187.117   5.9957  277.095   12.260  311.731   35.271  272.334   13.076  192.451   11.162  181.783   4.3810 10.66736 11.99132 
1 1 1   -1   15    9 o  161.840   4.4308  217.130   9.7317  216.028   20.752  217.441   11.018  161.213   7.8399  162.466   4.1306 -1.253128 8.861505 
1 1 1   -1   15   10 o   97.766   5.4834   73.201   6.1672   88.962   17.003   70.813   6.6179  102.865   10.067   92.667   4.3497 10.19785 10.96682 
1 1 1   -1   15   11 o   57.501   6.7226   30.095   5.1508   25.148   10.328   31.733   5.9426   53.160   12.105   61.842   5.8526 -8.682522 13.44523 
1 1 1   -1   15   12 o  134.646   5.1079  151.969   11.269  145.342   16.215  158.159   15.672  131.703   7.4988  137.588   6.9376 -5.885437 10.21574 
1 1 1   -1   15   13 o  142.989   4.6774  172.127   10.523  166.887   17.436  175.129   13.197  140.873   7.5385  145.106   5.5394 -4.233261 9.354875 
1 1 1   -1   15   15 o   83.520   5.8351   57.751   6.4520   62.663   14.440   56.525   7.2119   84.743   10.378   82.297   5.3374 2.446022 11.67029 
1 1 1   -1   15   16 o   44.742   7.7682   15.116   4.3625   23.404   11.430   13.703   4.7198   49.881   13.588   39.604   7.5338 10.27729 15.53634 
1 1 1   -1   15   17 o   65.548   7.4801   36.459   7.1628   44.129   13.577   33.501   8.4317   68.747   12.489   62.349   8.2366 6.397945 14.96012 
1 1 1   -1   15   18 o   62.262   7.5609   39.195   6.4139   27.283   11.922   44.047   7.6088   52.560   13.682   71.963   6.4397 -19.40285 15.12177 
1 1 1   -1   15   19 o   94.022   4.3288   68.730   6.1938   59.970   7.3053   91.126   11.681   84.567   5.2614  103.477   6.8755 -18.91022 8.657665 
1 1 1   -1   16    1 o  135.506   3.6028  149.839   7.8573  143.614   10.063  159.562   12.576  131.996   4.6434  139.016   5.5100 -7.020767 7.205597 
1 1 1   -1   16    2 o  237.392   5.7012  465.484   22.221   0.0000   0.0000  465.484   22.221  ?   ?   237.392   5.7012      ?      ? 
1 1 1   -1   16    3 o  277.796   5.4332  622.262   22.281  600.046   26.077  682.348   42.885  269.491   5.8935  286.101   9.1295 -16.60986 10.86648 
1 1 1   -1   16    4 o  276.933   5.5290  636.217   24.583  634.777   31.613  638.421   39.102  276.855   6.9546  277.010   8.5973 -0.1555786 11.05804 
1 1 1   -1   16    5 o  274.349   4.7474  625.321   21.172  607.224   32.026  639.372   28.219  270.633   7.2074  278.065   6.1810 -7.432343 9.494781 
1 1 1   -1   16    6 o  147.385   5.0206  179.651   11.878  177.095   15.224  183.628   18.989  146.217   6.3414  148.553   7.7854 -2.336029 10.04121 
1 1 1   -1   16    7 o   46.594   7.2729   19.521   4.2991   16.491   10.447   20.139   4.7171   43.828   13.330   49.359   5.8206 -5.530445 14.54576 
1 1 1   -1   16    8 o   87.761   5.3044   63.655   7.6432   0.0000   0.0000   63.655   7.6432  ?   ?    87.761   5.3044      ?      ? 
1 1 1   -1   16    9 o  179.548   5.3933  261.589   12.032  280.345   29.290  257.782   13.197  182.397   9.7805  176.698   4.5488 5.698990 10.78651 
1 1 1   -1   16   10 o  168.968   3.5922  236.611   9.9541  222.519   14.023  250.924   14.132  163.855   5.2123  174.081   4.9445 -10.22685 7.184459 
1 1 1   -1   16   11 o  100.191   5.1608   83.362   6.6621   86.726   15.331   82.578   7.3971  100.604   9.2816   99.779   4.5152 0.8245087 10.32156 
1 1 1   -1   16   12 o   93.422   5.6560   69.462   6.8246   80.829   16.079   66.965   7.5372   97.049   10.091   89.795   5.1123 7.253975 11.31195 
1 1 1   -1   16   13 o   62.066   6.3615   28.011   4.9329   41.332   12.730   25.658   5.3510   68.722   11.282   55.410   5.8818 13.31196 12.72305 
1 1 1   -1   16   14 o   42.440   7.4834   14.929   4.1308   17.572   10.555   14.451   4.4889   43.485   13.431   41.395   6.6047 2.089466 14.96682 
1 1 1   -1   16   15 o   37.117   8.5338   8.0779   5.9601   22.457   11.173   2.3584   7.0465   48.857   13.486   25.377   10.461 23.48023 17.06761 
1 1 1   -1   16   16 o   39.161   8.1077   8.8256   3.9732   24.604   11.791   6.8046   4.2199   50.425   13.828   27.897   8.4696 22.52814 16.21544 
1 1 1   -1   16   17 o   93.620   5.7439   79.199   8.3508   63.457   13.278   89.500   10.741   84.624   9.5565  102.616   6.3752 -17.99226 11.48779 
1 1 1   -1   16   18 o  166.156   4.2246  227.973   11.138  213.971   13.879  253.298   18.666  159.649   5.2949  172.662   6.5843 -13.01334 8.449227 
1 1 1   -1   17    1 o  166.581   4.2640  212.962   8.8895  204.572   9.7121  256.295   22.072  157.612   3.7530  175.551   7.6578 -17.93875 8.528018 
1 1 1   -1   17    2 f   44.252   6.7499   18.466   4.3694   12.541   8.3690   20.687   5.1231   38.516   11.970   49.989   6.2419 -11.47361 13.49981 
1 1 1   -1   17    3 f  117.637   5.6131  109.327   9.4992  103.619   10.914  127.159   19.291  111.948   5.9379  123.326   9.5273 -11.37776 11.22620 
1 1 1   -1   17    4 o   97.734   4.3902   78.657   7.0107   68.506   9.5718   90.406   10.297   90.940   6.4106  104.527   6.0000 -13.58719 8.780417 
1 1 1   -1   17    5 o  178.049   5.0838  259.366   12.869  255.314   14.814  271.834   25.984  175.796   5.1324  180.303   8.7773 -4.506775 10.16769 
1 1 1   -1   17    6 o   70.492   5.2928   34.234   4.9768   54.548   11.965   29.984   5.4727   80.760   9.0234   60.223   5.5347 20.53726 10.58562 
1 1 1   -1   17    7 o  154.122   4.2488  191.422   10.148  180.501   12.295  214.768   17.976  147.680   5.0708  160.565   6.8188 -12.88490 8.497599 
1 1 1   -1   17    8 o   78.225   6.2789   39.790   5.5233   70.242   16.841   36.120   5.8466   90.459   11.339   65.992   5.3961 24.46711 12.55788 
1 1 1   -1   17    9 o  156.215   5.8174  206.796   14.902  206.161   21.595  207.374   20.590  155.859   8.4390  156.571   8.0095 -0.7120514 11.63480 
1 1 1   -1   17   10 o   24.974   7.4944  -0.0283   4.9742   4.0350   9.0455  -1.7897   5.9555   29.707   11.999   20.241   8.9830 9.466505 14.98880 
1 1 1   -1   17   11 o   30.367   12.374   4.2550   9.7176   4.2550   9.7176   0.0000   0.0000   30.367   12.374  ?   ?       ?      ? 
1 1 1   -1   17   12 o   66.806   6.6003   40.826   5.9275   34.453   11.564   43.098   6.9034   61.777   11.832   71.834   5.8532 -10.05755 13.20056 
1 1 1   -1   17   13 o   12.329   5.5493  -1.1152   2.3593   0.0000   0.0000  -1.1152   2.3593  ?   ?    12.329   5.5493      ?      ? 
1 1 1   -1   17   14 o   84.998   10.516   63.592   14.675   63.592   14.675   0.0000   0.0000   84.998   10.516  ?   ?       ?      ? 
1 1 1   -1   17   15 o   44.089   7.6990   18.755   4.6232   14.369   11.353   19.627   5.0618   39.988   14.006   48.190   6.3976 -8.202293 15.39800 
1 1 1   -1   17   16 o   37.638   8.7239   11.625   5.1332   15.586   12.296   10.788   5.6490   40.896   14.552   34.380   9.6259 6.515961 17.44777 
1 1 1   -1   17   17 o   99.231   6.5564   77.630   7.7685   99.837   20.493   73.903   8.3951  104.656   11.926   93.805   5.4508 10.85063 13.11281 
1 1 1   -1   18    1 f  136.090   5.8223  153.885   12.919  148.159   17.152  161.393   19.639  133.290   7.8373  138.891   8.6123 -5.600677 11.64452 
1 1 1   -1   18    2 o   94.682   4.5823   75.158   6.9734   70.861   10.865   78.168   9.0937   92.233   7.1746   97.131   5.7022 -4.897560 9.164573 
1 1 1   -1   18    3 o   95.476   6.2981   70.404   7.1282   86.371   18.942   67.771   7.6938  100.480   11.482   90.472   5.1795 10.00800 12.59615 
1 1 1   -1   18    4 o  118.514   4.1571  113.484   7.8810  103.557   9.9085  130.578   13.003  111.760   5.3998  125.268   6.3219 -13.50793 8.314148 
1 1 1   -1   18    5 o  118.932   5.5676  115.424   10.023  110.517   11.931  127.196   18.480  115.214   6.3070  122.650   9.1768 -7.435204 11.13516 
1 1 1   -1   18    6 o  152.645   4.3993  189.233   10.632  176.610   13.191  212.639   17.962  145.810   5.5100  159.479   6.8597 -13.66902 8.798646 
1 1 1   -1   18    7 o   27.564   7.4588   5.9401   3.3291 -35.1845   19.819   7.1342   3.3771   26.577   13.063   28.552   7.2041 -1.974583 14.91760 
1 1 1   -1   18    8 o  111.307   4.9589  100.443   6.0431  108.469   17.145   99.304   6.4575  112.927   9.2469  109.687   3.5857 3.240715 9.917792 
1 1 1   -1   18    9 o   67.106   7.9074   40.302   8.2966   29.348   11.543   52.006   11.933   56.416   12.761   77.795   9.3421 -21.37974 15.81487 
1 1 1   -1   18   10 o   23.160   10.636  -5.6868   9.2269  -5.6868   9.2269   0.0000   0.0000   23.160   10.636  ?   ?       ?      ? 
1 1 1   -1   18   11 o  147.566   5.9802  186.674   14.473  182.382   19.923  191.469   21.061  145.877   8.3181  149.255   8.5942 -3.377930 11.96039 
1 1 1   -1   18   12 f   87.709   5.5020   64.269   7.9233   0.0000   0.0000   64.269   7.9233  ?   ?    87.709   5.5020      ?      ? 
1 1 1   -1   18   13 o   94.813   6.0374   73.527   7.3353   84.875   17.335   71.053   8.0958   97.561   10.822   92.066   5.3558 5.495262 12.07481 
1 1 1   -1   18   14 o  124.349   4.9843  133.595   8.8570  127.496   17.245  135.780   10.323  121.251   8.6623  127.447   4.9331 -6.196175 9.968521 
1 1 1   -1   18   15 o  118.611   6.2880  117.434   10.524  133.339   21.726  112.558   12.030  121.939   10.852  115.282   6.3555 6.656815 12.57597 
1 1 1   -1   18   16 o   85.820   7.1246   62.665   9.3219   71.635   17.020   58.822   11.142   89.038   11.643   82.602   8.2151 6.435623 14.24916 
1 1 1   -1   19    1 o  104.355   4.4445   90.398   7.1222   93.492   12.607   88.948   8.6317  105.299   7.2919  103.412   5.0838 1.886826 8.889081 
1 1 1   -1   19    2 o   23.789   10.508  -1.6212   8.0572  -1.6212   8.0572   0.0000   0.0000   23.789   10.508  ?   ?       ?      ? 
1 1 1   -1   19    3 o   39.975   12.277   14.270   8.8337   14.270   8.8337   0.0000   0.0000   39.975   12.277  ?   ?       ?      ? 
1 1 1   -1   19    4 o   55.415   8.1087   30.396   7.3592   12.247   11.392   43.392   9.6404   39.126   13.998   71.704   8.1887 -32.57831 16.21737 
1 1 1   -1   19    5 f   38.033   6.4702   15.691   4.2849   0.8257   8.8640   20.223   4.8948   26.835   11.436   49.231   6.0556 -22.39592 12.94048 
1 1 1   -1   19    6 o   61.445   9.0803   45.214   6.9579   16.521   17.581   50.543   7.5764   45.144   17.163   77.746   5.9354 -32.60126 18.16059 
1 1 1   -1   19    7 o  161.579   4.3513  218.847   11.092  217.549   18.388  219.589   13.907  160.759   6.9666  162.398   5.2157 -1.638351 8.702689 
1 1 1   -1   19    8 o  137.589   4.4458  154.405   9.8329  139.414   12.469  179.057   15.990  129.164   5.8798  146.013   6.6700 -16.84888 8.891572 
1 1 1   -1   19    9 o   55.957   8.5579   29.737   8.0047   15.882   11.482   42.838   11.165   41.779   14.105   70.135   9.6957 -28.35651 17.11572 
1 1 1   -1   19   10 o   54.463   8.7887   26.150   7.2666   31.342   13.012   23.798   8.7597   57.606   13.914   51.320   10.741 6.285908 17.57745 
1 1 1   -1   19   11 o   88.444   6.9185   67.735   9.6465   71.502   16.198   65.665   12.008   89.582   11.013   87.306   8.3770 2.275658 13.83692 
1 1 1   -1   19   12 f   74.890   7.4821   50.420   9.0238   44.899   13.607   54.754   12.056   70.528   11.751   79.253   9.2653 -8.725075 14.96419 
1 1 1   -1   19   13 o   92.223   5.8261   77.073   8.1659   64.114   13.736   84.156   10.155   84.855   9.8590   99.590   6.2107 -14.73415 11.65215 
1 1 1   -1   19   14 o  126.098   6.2227  130.520   9.0476  153.789   24.340  126.790   9.7459  129.237   11.471  122.959   4.8275 6.278305 12.44542 
1 1 1   -1   19   15 f  108.506   6.4235   98.767   8.6151  112.537   21.122   96.019   9.4356  110.296   11.664  106.716   5.3852 3.579590 12.84702 
1 1 1   -1   20    1 o   43.821   8.1499   17.856   6.3455   9.2857   9.3878   25.064   8.6102   34.631   12.663   53.011   10.263 -18.38078 16.29990 
1 1 1   -1   20    2 f   73.031   9.0086   45.645   10.802   45.645   10.802   0.0000   0.0000   73.031   9.0086  ?   ?       ?      ? 
1 1 1   -1   20    3 o   14.568   5.1991  -3.6257   2.1201 -11.5094   8.5217  -3.1056   2.1889   19.302   9.2678   9.8333   4.7149 9.468791 10.39821 
1 1 1   -1   20    4 o   55.748   8.1848   23.440   4.9296   34.171   14.947   22.131   5.2217   60.063   15.157   51.432   6.1836 8.630726 16.36961 
1 1 1   -1   20    5 o   48.381   12.548   21.682   10.052   21.682   10.052   0.0000   0.0000   48.381   12.548  ?   ?       ?      ? 
1 1 1   -1   20    6 f  115.738   5.6912  113.722   10.651  109.858   13.814  119.385   16.725  113.691   7.4004  117.785   8.6482 -4.094582 11.38231 
1 1 1   -1   20    7 o   28.519   7.7015   1.9169   2.5435   14.678   11.259   1.2306   2.6110   40.693   13.965   16.345   6.4993 24.34825 15.40301 
1 1 1   -1   20    8 o   73.889   7.0484   39.433   5.7997   60.011   17.270   36.817   6.1573   81.454   12.913   66.324   5.6543 15.13018 14.09681 
1 1 1   -1   20    9 o  114.669   10.017  115.824   18.859  115.824   18.859   0.0000   0.0000  114.669   10.017  ?   ?       ?      ? 
1 1 1   -1   20   10 f   81.494   7.3965   59.594   9.7322   51.255   14.322   66.748   13.265   75.465   11.559   87.523   9.2311 -12.05801 14.79290 
1 1 1   -1   20   11 o   89.953   8.5681   70.607   12.654   0.0000   0.0000   70.607   12.654  ?   ?    89.953   8.5681      ?      ? 
1 1 1   -1   20   12 o   58.694   9.3925   29.049   7.9437   44.347   16.056   24.090   9.1409   66.619   15.036   50.769   11.261 15.84995 18.78507 
1 1 1   -1   20   13 o   86.302   7.4072   64.734   9.8521   70.199   17.414   62.162   11.948   87.864   12.071   84.740   8.5875 3.123940 14.81431 
1 1 1   -1   21    1 o  125.009   4.5497  132.252   9.1600  127.540   14.268  135.556   11.947  122.782   7.0776  127.238   5.7189 -4.455948 9.099401 
1 1 1   -1   21    2 o   67.517   5.8184   38.172   6.4499   0.0000   0.0000   38.172   6.4499  ?   ?    67.517   5.8184      ?      ? 
1 1 1   -1   21    3 o   96.920   5.2840   75.684   8.1834   57.508   10.398  105.270   13.266   82.291   7.6956  111.549   7.2430 -29.25837 10.56804 
1 1 1   -1   21    4 o   71.085   5.5689   36.175   5.3084   56.087   12.580   31.862   5.8552   80.489   9.5196   61.681   5.7817 18.80793 11.13778 
1 1 1   -1   21    5 o   23.109   7.5499   0.5647   3.3001  -9.3536   14.961   1.0719   3.3834   28.442   13.230   17.777   7.2790 10.66484 15.09982 
1 1 1   -1   21    6 o   81.241   5.8312   58.640   6.7239   53.083   12.995   60.672   7.8575   77.499   10.213   84.984   5.6313 -7.485855 11.66234 
1 1 1   -1   21    7 o   32.960   8.2663   7.0287   3.3046   11.501   13.190   6.7291   3.4135   38.313   14.791   27.607   7.3861 10.70560 16.53268 
1 1 1   -1   21    8 o   99.526   6.3781   88.529   8.5209   81.943   17.868   90.468   9.6941   95.335   11.415  103.717   5.6927 -8.382568 12.75611 
1 1 1   -1   21    9 o   46.028   11.538   20.076   8.7027   0.0000   0.0000   20.076   8.7027  ?   ?    46.028   11.538      ?      ? 
1 1 1   -1   21   10 o   61.840   9.7739   33.093   8.4027   47.435   17.944   29.065   9.5098   67.588   16.349   56.093   10.717 11.49467 19.54787 
1 1 1   -1   21   11 o   40.646   9.8888   10.853   6.8379   25.916   15.186   7.0226   7.6582   50.791   16.172   30.501   11.386 20.29021 19.77753 
1 1 1   -1   22    1 o   93.679   5.9139   76.061   8.7768   52.741   12.059  102.335   12.799   77.688   9.4537  109.669   7.1082 -31.98115 11.82785 
1 1 1   -1   22    2 o   34.927   13.776   8.4275   11.642   8.4275   11.642   0.0000   0.0000   34.927   13.776  ?   ?       ?      ? 
1 1 1   -1   22    3 o   40.126   14.134   14.477   11.572   14.477   11.572   0.0000   0.0000   40.126   14.134  ?   ?       ?      ? 
1 1 1   -1   22    4 o   34.750   8.2230   11.167   4.3796  -1.7073   15.974   12.214   4.5541   32.385   14.519   37.115   7.7247 -4.729557 16.44601 
1 1 1   -1   22    5 o   56.511   8.7998   37.224   6.2659   18.061   16.301   40.547   6.7873   43.789   16.556   69.234   5.9709 -25.44479 17.59952 
1 1 1   -1   22    6 o   93.618   5.7813   75.701   7.5181   76.346   15.422   75.501   8.6105   92.539   10.150   94.696   5.5381 -2.156906 11.56264 
1 1 1   -1   22    7 o   56.347   8.9851   32.536   9.9029   4.3094   14.900   54.868   13.254   34.300   14.727   78.394   10.297 -44.09388 17.97022 
1 1 1   -1   22    8 o   31.007   7.3491   8.5674   3.6842   0.0000   0.0000   8.5674   3.6842  ?   ?    31.007   7.3491      ?      ? 
1 1 1   -1   22    9 o   85.491   8.7362   68.210   10.894   67.122   19.497   68.704   13.136   82.444   14.954   88.539   9.0362 -6.094810 17.47231 
1 1 1   -1   23    1 o   64.971   8.4046   46.563   7.0342   26.961   14.298   52.822   8.0796   51.080   15.608   78.863   6.2399 -27.78275 16.80917 
1 1 1   -1   23    2 o   33.274   8.5235   8.1702   4.1828   10.363   13.524   7.9383   4.3985   36.845   14.745   29.703   8.5544 7.142366 17.04708 
1 1 1   -1   23    3 o   55.536   8.5341   29.615   5.7181   28.016   14.710   29.899   6.2061   51.804   15.832   59.267   6.3778 -7.462749 17.06816 
1 1 1   -1   23    4 o   30.874   8.4567   8.5417   4.4131   0.0000   0.0000   8.5417   4.4131  ?   ?    30.874   8.4567      ?      ? 
1 1 1   -1   23    5 o   20.289   6.9262  -1.2354   3.0275 -13.9896   14.115  -0.6203   3.0997   25.614   12.197   14.963   6.5670 10.65127 13.85244 
1 1 1   -1   23    6 o   24.791   6.8242   4.3227   3.9176 -38.4191   16.366   6.9206   4.0349   21.733   10.878   27.848   8.2433 -6.115164 13.64837 
1 1 1    0    0    2 o   79.314   3.4748   52.279   6.3430   52.279   6.3430   52.279   6.3430   79.314   4.9141   79.314   4.9141 0.000000 0.000000 
1 1 1    0    0    3 f   91.672   3.4833   69.655   7.3656   69.655   7.3656   69.655   7.3656   91.672   4.9262   91.672   4.9262 0.000000 0.000000 
1 1 1    0    0    4 o  398.330   6.1053  1306.84   56.408  1306.84   56.408  1306.84   56.408  398.330   8.6342  398.330   8.6342 -0.000000 0.000000 
1 1 1    0    0    5 o  234.116   3.9159  450.999   21.260  450.999   21.260  450.999   21.260  234.116   5.5379  234.116   5.5379 -0.000000 0.000000 
1 1 1    0    0    6 o  108.226   3.5404   96.831   8.8533   96.831   8.8533   96.831   8.8533  108.226   5.0068  108.226   5.0068 -0.000000 0.000000 
1 1 1    0    0    7 o   94.315   3.5328   73.701   7.6870   73.701   7.6870   73.701   7.6870   94.315   4.9961   94.315   4.9961 0.000000 0.000000 
1 1 1    0    0    9 o  111.393   3.5728  102.687   9.1977  102.687   9.1977  102.687   9.1977  111.393   5.0527  111.393   5.0527 -0.000000 0.000000 
1 1 1    0    0   10 o   34.788   7.2353   12.277   5.0786   12.277   5.0786   12.277   5.0786   34.788   10.232   34.788   10.232 0.000000 0.000000 
1 1 1    0    0   11 o   50.861   6.2043   23.126   6.6730   23.126   6.6730   23.126   6.6730   50.861   8.7742   50.861   8.7742 -0.000000 0.000000 
1 1 1    0    0   12 o   57.114   4.0365   27.608   5.2303   27.608   5.2303   27.608   5.2303   57.114   5.7084   57.114   5.7084 0.000000 0.000000 
1 1 1    0    0   13 o  173.142   3.3632  246.862   13.498  246.862   13.498  246.862   13.498  173.142   4.7562  173.142   4.7562 -0.000000 0.000000 
1 1 1    0    0   14 o  275.473   4.8229  625.272   30.806  625.272   30.806  625.272   30.806  275.473   6.8205  275.473   6.8205 0.000000 0.000000 
1 1 1    0    0   16 o  284.258   5.2464  666.858   34.574  666.858   34.574  666.858   34.574  284.258   7.4195  284.258   7.4195 0.000000 0.000000 
1 1 1    0    0   17 o  238.825   5.6658  472.649   31.339  472.649   31.339  472.649   31.339  238.825   8.0127  238.825   8.0127 0.000000 0.000000 
1 1 1    0    0   18 f   7.2074   3.6646  -5.1492   2.9874  -5.1492   2.9874  -5.1492   2.9874   7.2074   5.1825   7.2074   5.1825 0.000000 0.000000 
1 1 1    0    0   19 o  178.376   3.8882  262.873   16.069  262.873   16.069  262.873   16.069  178.376   5.4987  178.376   5.4987 0.000000 0.000000 
1 1 1    0    0   20 o  121.098   5.7668  123.618   16.046  123.618   16.046  123.618   16.046  121.098   8.1555  121.098   8.1555 -0.000000 0.000000 
1 1 1    0    0   21 o   61.800   4.6241   32.733   6.4655   32.733   6.4655   32.733   6.4655   61.800   6.5394   61.800   6.5394 0.000000 0.000000 
1 1 1    0    0   22 o   19.169   7.6533   4.2321   5.2162   4.2321   5.2162   4.2321   5.2162   19.169   10.823   19.169   10.823 -0.000000 0.000000 
1 1 1    0    0   23 o   72.037   4.4397   44.159   7.2963   44.159   7.2963   44.159   7.2963   72.037   6.2787   72.037   6.2787 -0.000000 0.000000 
1 1 1    0    0   24 o   62.487   4.9225   33.848   6.9153   33.848   6.9153   33.848   6.9153   62.487   6.9615   62.487   6.9615 0.000000 0.000000 
1 1 1    0    0   25 o   71.176   4.9697   43.686   8.0295   43.686   8.0295   43.686   8.0295   71.176   7.0282   71.176   7.0282 0.000000 0.000000 
1 1 1    0    1    1 o  221.833   4.5155  406.247   16.337  410.415   21.938  401.060   24.476  223.169   5.9873  220.497   6.7609 2.672882 9.030910 
1 1 1    0    1    2 o  428.714   8.5284  1524.52   60.028  1524.14   84.477  1524.90   85.314  428.682   12.002  428.747   12.119 -0.6475830E-01 17.05682 
1 1 1    0    1    3 o  311.385   6.0560  801.041   30.961  802.974   43.715  799.096   43.856  311.767   8.5401  311.002   8.5887 0.7649231 12.11190 
1 1 1    0    1    4 o  606.776   19.574  2803.76  131.570  2700.86  140.160  3566.85  381.692  571.033   14.949  642.518   36.182 -71.48566 39.14843 
1 1 1    0    1    5 o  200.910   4.0949  332.503   13.456  323.293   19.759  340.469   18.376  198.296   6.0688  203.523   5.4993 -5.226807 8.189754 
1 1 1    0    1    6 o   96.431   4.2963   75.916   6.3076   78.072   11.352   74.953   7.5865   97.376   7.1005   95.486   4.8390 1.889488 8.592674 
1 1 1    0    1    7 o  232.264   4.8472  443.209   17.882  439.385   22.547  449.693   29.360  231.024   5.9441  233.503   7.6582 -2.478088 9.694340 
1 1 1    0    1    8 o  117.166   3.5492  113.086   6.8269  112.791   9.5803  113.390   9.7310  117.014   4.9866  117.318   5.0519 -0.3045502 7.098402 
1 1 1    0    1    9 o  174.554   4.9665  245.524   11.231  262.975   25.961  241.506   12.458  177.858   8.8902  171.249   4.4306 6.608780 9.933051 
1 1 1    0    1   10 o   90.926   3.5869   68.185   5.3509   69.352   7.7404   67.116   7.4055   91.665   5.1431   90.188   5.0011 1.476997 7.173715 
1 1 1    0    1   11 o  302.504   5.1162  757.524   25.255  773.448   34.095  738.166   37.593  306.143   6.7832  298.864   7.6611 7.278961 10.23246 
1 1 1    0    1   12 o  128.005   4.0274  135.416   8.3153  137.928   10.849  131.839   12.946  129.483   5.1033  126.527   6.2318 2.956032 8.054709 
1 1 1    0    1   13 o  216.143   5.6248  384.412   19.961  384.412   19.961   0.0000   0.0000  216.143   5.6248  ?   ?       ?      ? 
1 1 1    0    1   14 o  194.200   3.8328  308.030   11.944  299.854   15.251  320.997   19.206  190.936   4.8650  197.463   5.9240 -6.526794 7.665629 
1 1 1    0    1   15 o  214.324   3.9573  378.152   13.916  379.560   20.074  376.850   19.308  214.697   5.6947  213.952   5.4963 0.7455902 7.914507 
1 1 1    0    1   16 o  195.099   3.6215  313.488   11.598  310.787   16.533  316.107   16.274  194.264   5.1834  195.934   5.0589 -1.670197 7.242934 
1 1 1    0    1   17 o  118.382   4.0912  114.958   7.9184  107.132   10.618  124.765   11.886  113.889   5.6783  122.876   5.8914 -8.987541 8.182435 
1 1 1    0    1   18 o  136.682   3.5807  153.736   7.9418  150.995   10.421  157.533   12.267  135.289   4.6913  138.075   5.4109 -2.786057 7.161465 
1 1 1    0    1   19 o  184.253   3.8960  277.521   11.096  271.387   13.504  290.269   19.468  181.370   4.5348  187.135   6.3364 -5.764359 7.791909 
1 1 1    0    1   20 o  120.292   3.8886  120.304   7.6773  121.146   11.026  119.513   10.696  120.682   5.5649  119.902   5.4331 0.7796783 7.777265 
1 1 1    0    1   21 o   37.154   5.6576   11.856   3.4392   8.3760   4.6937   15.890   5.0540   30.892   8.8184   43.416   7.0900 -12.52376 11.31511 
1 1 1    0    1   22 f   33.426   8.5453   9.9627   4.7078   9.9627   4.7078   0.0000   0.0000   33.426   8.5453  ?   ?       ?      ? 
1 1 1    0    1   23 o  165.785   3.4753  228.708   9.3269  224.096   12.159  235.301   14.537  163.989   4.5161  167.581   5.2835 -3.591629 6.950578 
1 1 1    0    1   24 f   81.109   4.5510   51.179   5.7144   70.844   10.429   42.742   6.8310   91.068   6.9751   71.150   5.8475 19.91822 9.101980 
1 1 1    0    1   25 o   63.535   7.1057   39.646   6.5498   26.698   10.590   47.667   8.3352   52.464   12.476   74.605   6.8047 -22.14072 14.21139 
1 1 1    0    2    0 o  242.327   7.7219  483.097   30.723   0.0000   0.0000  483.097   30.723  ?   ?   242.327   7.7219      ?      ? 
1 1 1    0    2    1 o  357.924   7.8995  988.135   38.885  1198.23   85.204  932.867   43.701  379.506   13.674  336.342   7.9135 43.16437 15.79900 
1 1 1    0    2    2 o  211.947   4.3389  370.428   15.032  375.970   20.411  363.859   22.221  213.714   5.8170  210.179   6.4393 3.534592 8.677723 
1 1 1    0    2    3 o  193.368   3.7421  307.416   11.868  302.339   16.349  313.071   17.254  191.690   5.1945  195.046   5.3879 -3.355682 7.484186 
1 1 1    0    2    4 o  460.035   8.9351  1745.03   67.449  1795.14   97.433  1698.92   93.466  466.353   12.725  453.716   12.547 12.63705 17.87016 
1 1 1    0    2    5 o  384.615   7.4191  1218.81   46.848  1238.80   66.603  1199.22   65.908  387.741   10.462  381.489   10.522 6.252563 14.83826 
1 1 1    0    2    6 o  117.580   3.2303  113.523   6.2136  112.191   8.4133  115.121   9.2161  116.828   4.3861  118.331   4.7436 -1.503052 6.460619 
1 1 1    0    2    7 o  203.709   4.2351  342.173   14.135  336.260   20.569  347.464   19.458  202.015   6.2013  205.403   5.7696 -3.388641 8.470201 
1 1 1    0    2    8 o   53.865   3.6273   23.924   3.2073   24.535   4.5901   23.342   4.4833   54.536   5.1263   53.194   5.1333 1.342007 7.254640 
1 1 1    0    2    9 o  123.951   5.0920  119.651   7.9304  115.690   8.6853  139.509   19.448  118.502   4.4640  129.401   9.1536 -10.89838 10.18404 
1 1 1    0    2   10 o   83.680   3.6765   55.744   4.8854   65.484   8.2494   50.484   6.0629   89.082   5.6402   78.277   4.7175 10.80495 7.352945 
1 1 1    0    2   11 o   82.098   7.3077   55.601   9.8503   0.0000   0.0000   55.601   9.8503  ?   ?    82.098   7.3077      ?      ? 
1 1 1    0    2   12 o  231.585   4.2543  441.282   16.171  456.958   23.109  426.239   22.637  235.618   5.9735  227.552   6.0590 8.066132 8.508530 
1 1 1    0    2   13 o  220.469   4.0755  399.187   14.706  409.243   21.792  390.778   19.927  222.996   5.9518  217.941   5.5689 5.055420 8.150913 
1 1 1    0    2   14 o  284.047   6.7793  651.339   24.993  641.487   27.745  693.745   57.560  279.121   6.0542  288.973   12.132 -9.851990 13.55859 
1 1 1    0    2   15 o  315.841   5.3942  822.117   27.739  812.098   36.817  835.272   42.186  313.729   7.1476  317.952   8.0810 -4.222534 10.78842 
1 1 1    0    2   16 o  375.875   9.6215  1171.88   59.378   0.0000   0.0000  1171.88   59.378  ?   ?   375.875   9.6215      ?      ? 
1 1 1    0    2   17 o   23.483   5.5273   3.2132   2.8442  -0.7726   3.9084   7.6997   4.1466   17.006   7.4209   29.961   8.1937 -12.95493 11.05469 
1 1 1    0    2   18 o   75.361   5.0535   46.827   5.9295   46.168   7.2850   48.121   10.206   74.707   5.9392   76.014   8.1779 -1.306686 10.10699 
1 1 1    0    2   19 o  233.858   6.9455  444.712   23.012  429.965   26.355  492.027   47.208  227.373   7.0597  240.342   11.963 -12.96899 13.89096 
1 1 1    0    2   20 o   49.928   4.8398   20.806   3.9486   18.188   5.3776   23.868   5.8164   46.508   7.0425   53.347   6.6406 -6.839245 9.679547 
1 1 1    0    2   21 o  129.279   5.3098  139.287   11.271   0.0000   0.0000  139.287   11.271  ?   ?   129.279   5.3098      ?      ? 
1 1 1    0    2   22 o  120.410   3.8946  119.174   7.3948  129.240   12.524  113.787   9.1624  123.953   6.1539  116.868   4.7751 7.085327 7.789187 
1 1 1    0    2   23 o   95.358   4.1560   76.567   6.5068   76.780   9.2005   76.354   9.2036   95.494   5.8681   95.221   5.8869 0.2730637 8.312000 
1 1 1    0    2   24 o   61.389   6.3042   29.610   5.5714   26.430   6.3539   40.185   11.589   55.688   6.9493   67.091   10.520 -11.40323 12.60837 
1 1 1    0    2   25 o   88.174   4.3293   65.690   6.2264   62.208   8.2636   70.264   9.4701   85.612   5.8789   90.735   6.3568 -5.123398 8.658547 
1 1 1    0    3    1 o  171.565   4.3341  241.460   11.068  244.873   20.651  240.084   13.110  172.289   7.3002  170.841   4.6739 1.448059 8.668272 
1 1 1    0    3    2 o  300.870   6.3132  747.665   31.152  735.367   44.909  759.072   43.250  298.440   9.1650  303.300   8.6851 -4.860168 12.62649 
1 1 1    0    3    3 o  146.300   4.7160  172.125   9.4570  169.086   10.696  183.011   20.243  143.465   4.5408  149.135   8.2671 -5.669678 9.432070 
1 1 1    0    3    4 o  762.144   14.864  4851.87  185.881  4954.76  268.662  4757.38  257.447  769.735   21.258  754.554   20.781 15.18018 29.72783 
1 1 1    0    3    5 o  322.474   8.9585  856.825   47.432   0.0000   0.0000  856.825   47.432  ?   ?   322.474   8.9585      ?      ? 
1 1 1    0    3    6 o  401.368   8.3480  1334.75   54.921  1299.93   79.364  1366.75   76.079  396.230   12.199  406.507   11.399 -10.27615 16.69605 
1 1 1    0    3    7 o  295.384   5.6132  720.560   27.218  736.442   38.463  704.632   38.520  298.665   7.8437  292.104   8.0318 6.561493 11.22643 
1 1 1    0    3    8 o  174.020   4.1912  243.060   11.430  271.969   19.771  228.548   14.008  181.480   6.6352  166.560   5.1223 14.91913 8.382347 
1 1 1    0    3    9 o  143.087   3.5047  165.847   7.9013  179.062   13.408  158.817   9.7799  147.303   5.5438  138.871   4.2893 8.431320 7.009361 
1 1 1    0    3   10 o   57.271   3.7611   26.884   3.5268   28.859   5.2308   25.237   4.7755   59.188   5.3826   55.354   5.2545 3.834461 7.522113 
1 1 1    0    3   11 o  106.674   4.4421   92.542   7.0598   96.531   13.241   90.957   8.3448  108.190   7.4544  105.159   4.8332 3.030754 8.884116 
1 1 1    0    3   12 o  198.022   3.8370  322.299   12.470  334.784   17.883  310.481   17.398  201.754   5.3985  194.289   5.4540 7.464737 7.673980 
1 1 1    0    3   13 o  213.516   4.7110  372.412   16.388  398.685   25.084  352.848   21.646  220.005   6.9443  207.027   6.3680 12.97818 9.422075 
1 1 1    0    3   14 o   30.538   5.5149   7.9563   2.7902   6.6771   3.8812   9.3246   4.0141   28.107   8.0174   32.969   7.5747 -4.862158 11.02977 
1 1 1    0    3   15 o  245.017   4.3155  496.225   17.160  505.162   22.727  484.373   26.173  247.666   5.5890  242.368   6.5771 5.298447 8.631028 
1 1 1    0    3   16 o   89.019   3.9992   64.416   5.7709   60.172   7.4886   70.622   9.0551   85.475   5.3361   92.563   5.9583 -7.087669 7.998451 
1 1 1    0    3   17 o  198.979   3.7975  326.357   12.394  335.359   18.013  318.263   17.081  201.568   5.4427  196.391   5.2972 5.177002 7.594991 
1 1 1    0    3   18 o  167.282   3.8841  227.954   10.030  222.025   12.180  240.445   17.680  164.114   4.5204  170.450   6.3176 -6.336075 7.768224 
1 1 1    0    3   19 o  114.796   3.8289  107.473   7.0175  102.284   8.8451  116.287   11.528  111.218   4.8438  118.374   5.9313 -7.156067 7.657897 
1 1 1    0    3   20 o  111.517   3.7934  101.336   6.6633  111.726   11.355   95.878   8.2292  115.577   5.9837  107.457   4.6643 8.120262 7.586832 
1 1 1    0    3   21 o  102.409   4.4687   88.334   7.4744   82.115   10.874   93.903   10.291   98.844   6.7005  105.974   5.9144 -7.129570 8.937373 
1 1 1    0    3   22 o   32.944   8.7417   9.6644   4.8065   0.0000   0.0000   9.6644   4.8065  ?   ?    32.944   8.7417      ?      ? 
1 1 1    0    3   23 o   96.764   5.0846   78.794   7.4668   77.230   8.9587   82.351   13.513   95.867   5.6916   97.660   8.4272 -1.792870 10.16922 
1 1 1    0    3   24 o   37.397   6.2021   12.602   3.7479   13.939   5.3766   11.338   5.2273   39.403   8.5559   35.390   8.9812 4.012772 12.40420 
1 1 1    0    4    0 o  786.927   17.160  5136.05  221.656  5064.56  309.065  5211.76  318.067  781.350   24.092  792.503   24.444 -11.15253 34.32100 
1 1 1    0    4    1 o  167.188   3.3484  229.472   9.1548  231.516   13.595  227.777   12.383  167.863   4.9328  166.513   4.5294 1.350311 6.696896 
1 1 1    0    4    2 o  473.641   12.115  1851.38   94.214   0.0000   0.0000  1851.38   94.214  ?   ?   473.641   12.115      ?      ? 
1 1 1    0    4    3 o   85.148   4.2179   57.700   4.8685   63.005   10.650   56.299   5.4739   87.510   7.4124   82.785   4.0272 4.724495 8.435741 
1 1 1    0    4    5 o   67.353   3.5259   37.240   3.8953   36.106   5.3652   38.505   5.6645   66.271   4.9309   68.435   5.0413 -2.163704 7.051841 
1 1 1    0    4    6 o  194.936   4.0552  313.223   12.948  308.956   18.908  316.991   17.767  193.662   5.9465  196.211   5.5152 -2.549377 8.110380 
1 1 1    0    4    7 o   74.878   4.5135   44.927   4.9828   43.222   5.8230   49.589   9.6292   72.412   4.8977   77.343   7.5828 -4.930740 9.026989 
1 1 1    0    4    9 o  314.639   6.2049  825.887   32.052  839.636   45.462  812.297   45.197  317.271   8.7272  312.008   8.8227 5.262451 12.40987 
1 1 1    0    4   10 o  209.311   5.5490  347.983   16.405  391.854   34.033  334.703   18.724  217.140   9.5460  201.481   5.6602 15.65918 11.09798 
1 1 1    0    4   11 o  158.486   3.4820  202.530   8.7383  221.995   14.699  191.892   10.867  164.217   5.4519  152.755   4.3329 11.46210 6.963959 
1 1 1    0    4   12 o  219.518   4.1142  397.071   14.804  409.471   20.564  383.733   21.328  223.097   5.6141  215.938   6.0157 7.159286 8.228396 
1 1 1    0    4   13 o  300.764   9.5208  689.542   28.256  674.546   29.657  837.039   93.011  286.201   6.3114  315.328   17.965 -29.12756 19.04162 
1 1 1    0    4   14 o  241.436   4.5289  480.900   17.925  498.052   24.968  462.658   25.749  245.913   6.1839  236.958   6.6185 8.954407 9.057873 
1 1 1    0    4   15 o  299.907   7.6583  712.803   33.097  821.409   66.910  677.621   38.083  313.510   12.999  286.303   8.1015 27.20721 15.31668 
1 1 1    0    4   16 o  168.535   3.4708  233.014   9.5442  242.359   14.439  225.763   12.719  171.496   5.1278  165.573   4.6788 5.923599 6.941573 
1 1 1    0    4   17 o   48.568   6.5434   21.556   4.6917   16.078   8.1662   24.255   5.7322   42.986   11.389   54.151   6.4474 -11.16442 13.08690 
1 1 1    0    4   18 o  141.479   6.1821  146.672   8.6843  141.903   9.1035  194.904   28.951  131.206   4.2259  151.752   11.620 -20.54617 12.36428 
1 1 1    0    4   19 o  198.618   3.6969  326.774   11.995  325.946   16.167  327.788   17.892  198.429   4.9622  198.807   5.4814 -0.3780823 7.393881 
1 1 1    0    4   20 o  140.762   4.1480  165.527   9.5364  160.751   14.108  169.545   12.940  138.768   6.1923  142.756   5.5209 -3.988068 8.296041 
1 1 1    0    4   21 o  146.807   3.8176  178.488   9.0284  174.496   11.633  184.535   14.317  144.942   4.8883  148.673   5.8652 -3.730942 7.635161 
1 1 1    0    4   22 o   69.614   5.7474   43.195   6.2334   32.989   9.6794   50.426   8.1480   61.774   9.5434   77.454   6.4072 -15.67962 11.49470 
1 1 1    0    4   23 o  100.512   5.7465   86.932   9.4576   87.559   12.946   86.215   13.850  101.081   7.8003   99.943   8.4406 1.137352 11.49296 
1 1 1    0    4   24 o   81.269   4.5298   55.173   5.9762   49.615   7.7718   63.214   9.3482   76.448   6.1918   86.091   6.6135 -9.642944 9.059641 
1 1 1    0    5    1 o  393.330   6.0225  1273.29   38.893  1268.00   54.823  1278.66   55.184  392.508   8.5069  394.152   8.5273 -1.643738 12.04500 
1 1 1    0    5    2 o  150.478   4.4007  185.147   9.8904  183.758   11.736  188.551   18.372  149.552   4.7796  151.404   7.3906 -1.852478 8.801446 
1 1 1    0    5    3 o  202.268   3.8053  336.531   12.619  338.713   17.422  334.124   18.303  202.967   5.2280  201.569   5.5306 1.398239 7.610510 
1 1 1    0    5    4 o  498.905   10.148  2055.25   83.128   0.0000   0.0000  2055.25   83.128  ?   ?   498.905   10.148      ?      ? 
1 1 1    0    5    5 o  150.989   4.8770  179.175   8.6556  175.547   9.3505  200.902   22.880  146.128   3.8973  155.851   8.9416 -9.723495 9.754014 
1 1 1    0    5    6 o   74.601   3.5311   45.803   4.3240   45.294   6.0374   46.338   6.1958   74.177   4.9573   75.024   5.0299 -0.8474197 7.062195 
1 1 1    0    5    7 o   66.602   3.6546   36.508   3.9945   37.869   5.7478   35.236   5.5553   67.802   5.1632   65.402   5.1735 2.400185 7.309137 
1 1 1    0    5    8 o   29.852   4.2318   7.5018   2.0340   9.3070   2.9474   5.8602   2.8106   33.588   5.3445   26.116   6.5626 7.471970 8.463590 
1 1 1    0    5    9 o  257.805   5.0483  549.008   21.363  548.776   29.885  549.250   30.551  257.766   7.0613  257.843   7.2166 -0.7675171E-01 10.09659 
1 1 1    0    5   10 o  165.538   3.2952  225.066   8.9458  231.358   13.030  219.456   12.303  167.719   4.7319  163.357   4.5872 4.361725 6.590443 
1 1 1    0    5   11 o   82.485   5.3920   55.974   7.3023   55.974   7.3023   0.0000   0.0000   82.485   5.3920  ?   ?       ?      ? 
1 1 1    0    5   12 o  169.311   3.8660  234.644   10.423  240.695   17.052  231.035   13.169  171.002   6.0733  167.620   4.7852 3.382309 7.731961 
1 1 1    0    5   13 o  391.699   7.1945  1275.26   45.970  1324.23   62.332  1216.85   68.070  400.190   9.4865  383.209   10.819 16.98120 14.38896 
1 1 1    0    5   14 f  158.773   3.9566  202.643   9.7888  222.804   17.086  192.791   11.943  164.453   6.3278  153.094   4.7515 11.35909 7.913154 
1 1 1    0    5   15 o  203.328   3.8814  340.735   12.899  341.710   17.445  339.559   19.158  203.685   5.2164  202.971   5.7489 0.7137451 7.762769 
1 1 1    0    5   16 f  119.521   3.6790  117.750   7.2048  116.453   9.8540  119.239   10.561  118.831   5.0506  120.211   5.3508 -1.379478 7.357950 
1 1 1    0    5   17 f  133.624   3.2276  146.993   7.0542  149.771   10.484  144.695   9.5354  134.753   4.7388  132.495   4.3833 2.258606 6.455170 
1 1 1    0    5   18 o  105.228   3.6244   91.475   6.2612   92.569   8.8277   90.367   8.8819  105.868   5.0786  104.589   5.1722 1.278481 7.248754 
1 1 1    0    5   19 o   44.782   6.1993   17.388   4.2087   17.714   5.1541   16.735   7.2910   46.072   6.8137   43.493   10.358 2.578712 12.39851 
1 1 1    0    5   20 o  116.489   3.7886  111.498   7.0503  107.389   8.9161  118.353   11.517  113.808   4.7716  119.170   5.8862 -5.361870 7.577287 
1 1 1    0    5   21 o   47.978   5.1649   19.757   3.9361   22.960   5.6088   16.648   5.5253   52.290   6.5330   43.667   8.0015 8.623116 10.32979 
1 1 1    0    5   22 o  101.823   3.9617   86.143   6.5456   82.892   8.5560   90.731   10.164   99.647   5.2296  103.998   5.9526 -4.350731 7.923490 
1 1 1    0    5   23 o  111.308   3.9953  103.899   7.2770  101.079   9.8408  107.302   10.810  109.731   5.4622  112.884   5.8323 -3.152863 7.990677 
1 1 1    0    5   24 o  147.570   5.7728  182.989   12.503  203.402   24.222  175.574   14.598  151.269   9.7524  143.871   6.1800 7.397675 11.54568 
1 1 1    0    6    0 o  168.055   5.1882  229.525   13.523  224.123   16.505  240.561   23.590  165.128   6.0876  170.981   8.4031 -5.853104 10.37646 
1 1 1    0    6    1 o  189.797   4.6177  295.017   12.880  293.142   15.128  299.958   24.560  188.822   4.8795  190.773   7.8412 -1.951431 9.235464 
1 1 1    0    6    2 o  108.058   3.4907   94.869   6.0535  101.144   9.7763   90.968   7.7092  110.908   5.3687  105.208   4.4630 5.700806 6.981493 
1 1 1    0    6    3 o  139.314   3.5211  155.533   7.2808  169.147   13.879  150.363   8.5521  143.362   5.8962  135.265   3.8508 8.097351 7.042275 
1 1 1    0    6    4 o  232.391   4.7606  444.249   17.969  451.665   27.608  438.798   23.668  234.002   7.1858  230.779   6.2463 3.223343 9.521137 
1 1 1    0    6    5 o  345.412   6.3782  995.880   33.485  976.554   59.665  1004.77   40.456  342.199   10.619  348.625   7.0679 -6.425781 12.75647 
1 1 1    0    6    6 o   33.255   3.6934   9.1038   2.0158   8.7806   2.8085   9.4473   2.8952   32.647   5.2395   33.864   5.2071 -1.217533 7.386899 
1 1 1    0    6    7 o  116.070   5.3221  104.328   8.8117   97.536   10.053  126.842   18.304  108.703   5.6328  123.436   9.0317 -14.73289 10.64429 
1 1 1    0    6    8 o   61.431   3.7569   31.130   3.7890   30.688   5.3594   31.571   5.3575   60.993   5.3518   61.868   5.2741 -0.8749161 7.513845 
1 1 1    0    6    9 o   54.695   4.7957   25.331   4.1218   27.210   5.2461   22.300   6.6628   57.463   5.5604   51.926   7.8151 5.537029 9.591368 
1 1 1    0    6   10 o  326.061   6.2760  877.511   33.568  920.339   48.734  838.848   46.303  333.612   8.8972  318.511   8.8541 15.10098 12.55209 
1 1 1    0    6   11 o  272.277   5.3092  610.540   23.728  627.865   33.994  594.078   33.135  276.043   7.5005  268.511   7.5161 7.532104 10.61835 
1 1 1    0    6   12 o  142.977   5.5850  154.551   8.8448  149.957   9.4256  188.416   25.591  135.062   4.2505  150.893   10.330 -15.83015 11.16992 
1 1 1    0    6   13 o  349.131   6.6622  1008.57   38.157  1061.03   54.173  956.911   53.755  358.202   9.2112  340.060   9.6277 18.14215 13.32437 
1 1 1    0    6   14 o  179.190   5.3828  247.511   12.415  294.375   29.664  237.559   13.670  188.479   9.5858  169.902   4.9003 18.57695 10.76566 
1 1 1    0    6   15 o  144.797   3.1390  171.012   7.3636  181.378   11.521  163.854   9.5743  148.453   4.7269  141.141   4.1316 7.311707 6.277981 
1 1 1    0    6   16 o  120.883   3.5053  116.948   6.4664  130.114   11.790  111.284   7.7332  125.514   5.7214  116.252   4.0515 9.261803 7.010620 
1 1 1    0    6   17 o  282.973   10.457  606.552   25.795  592.694   26.738  792.731   98.004  267.644   6.0846  298.303   20.010 -30.65903 20.91468 
1 1 1    0    6   18 o  153.828   3.3997  193.239   8.0843  189.137   9.8406  201.756   14.178  151.488   3.9565  156.167   5.5297 -4.679398 6.799314 
1 1 1    0    6   19 o  114.436   4.0010  104.944   7.1315   96.996   8.6583  121.711   12.576  108.148   4.8761  120.724   6.3447 -12.57579 8.001949 
1 1 1    0    6   20 o   67.837   4.2628   38.346   4.7338   36.549   6.4019   40.513   7.0315   66.119   5.8972   69.556   6.1571 -3.437164 8.525665 
1 1 1    0    6   21 o   22.157   5.3757   2.4817   2.8578   7.2985   3.9577  -2.7658   4.1308   28.800   8.0547   15.515   7.1215 13.28559 10.75145 
1 1 1    0    6   22 o  119.456   6.2471  100.843   6.4777   97.179   6.6964  154.210   25.555  108.258   3.7674  130.654   11.913 -22.39617 12.49419 
1 1 1    0    6   24 o  166.057   3.6455  230.765   9.9287  228.672   13.705  233.076   14.404  165.331   5.0487  166.783   5.2601 -1.451477 7.290913 
1 1 1    0    7    1 o  124.291   3.5597  126.877   7.2298  124.710   9.7229  129.558   10.812  123.119   4.8099  125.463   5.2489 -2.344566 7.119420 
1 1 1    0    7    2 o  354.977   5.4515  1039.60   31.760  1056.73   45.687  1023.58   44.183  357.789   7.7773  352.165   7.6413 5.623535 10.90298 
1 1 1    0    7    3 o  163.897   3.6051  220.964   9.6693  218.934   13.123  223.376   14.301  163.092   4.9009  164.702   5.2886 -1.610687 7.210236 
1 1 1    0    7    4 o   92.870   5.4134   69.366   6.6577   75.302   14.988   67.906   7.4311   94.992   9.6096   90.748   4.9874 4.244339 10.82674 
1 1 1    0    7    5 o  279.490   5.1699  641.502   21.551  656.953   40.147  635.248   25.542  281.412   8.6891  277.568   5.6047 3.843658 10.33988 
1 1 1    0    7    6 o  162.579   7.4269  219.035   19.825  219.035   19.825   0.0000   0.0000  162.579   7.4269  ?   ?       ?      ? 
1 1 1    0    7    7 o  104.830   4.6507   88.962   7.0212   94.994   13.976   86.926   8.1204  106.971   7.9573  102.690   4.8163 4.281158 9.301329 
1 1 1    0    7    8 o   26.262   4.7673   5.9825   2.0626   5.2031   3.1728   6.5530   2.7144   24.878   7.2946   27.646   6.1398 -2.768255 9.534564 
1 1 1    0    7    9 o  103.205   3.5294   87.385   5.9493   85.300   7.9737   90.004   8.9355  101.830   4.7692  104.580   5.2039 -2.750214 7.058721 
1 1 1    0    7   10 o  361.085   6.7541  1076.42   40.018  1127.67   57.006  1026.63   56.190  369.592   9.3942  352.579   9.7066 17.01309 13.50811 
1 1 1    0    7   11 o  204.818   3.9659  343.560   13.301  366.689   19.712  324.227   18.022  211.111   5.6870  198.524   5.5290 12.58713 7.931702 
1 1 1    0    7   12 o   28.292   5.0192   6.7355   2.3366   5.4050   3.1422   8.3815   3.4949   25.304   7.2125   31.280   6.9820 -5.976011 10.03835 
1 1 1    0    7   13 f  247.684   5.1917  505.731   21.027  509.112   31.220  502.923   28.446  248.390   7.6553  246.978   7.0151 1.412720 10.38342 
1 1 1    0    7   14 o   84.651   4.0209   57.910   5.5092   52.689   7.1040   65.787   8.7262   79.973   5.4103   89.329   5.9496 -9.356331 8.041755 
1 1 1    0    7   15 o  203.645   4.2335  342.949   14.109  348.595   19.287  336.449   20.695  205.505   5.7160  201.786   6.2464 3.718338 8.467020 
1 1 1    0    7   16 o   59.964   4.3923   29.695   4.3207   28.078   6.0046   31.432   6.2221   58.268   6.2764   61.659   6.1461 -3.391048 8.784559 
1 1 1    0    7   17 o   69.332   4.3332   39.596   4.9189   42.875   7.2916   36.858   6.6635   71.947   6.1726   66.717   6.0831 5.230293 8.666344 
1 1 1    0    7   18 o   90.269   5.1121   68.024   7.0070   68.234   12.570   67.929   8.4401   90.069   8.4998   90.470   5.6821 -0.4004364 10.22413 
1 1 1    0    7   19 o  119.640   3.8147  116.201   7.1202  110.232   8.6977  128.328   12.398  115.314   4.5939  123.965   6.0911 -8.650711 7.629310 
1 1 1    0    7   20 o  127.320   4.4820  136.324   9.3240  142.287   12.763  129.500   13.654  130.467   5.9583  124.173   6.6973 6.293404 8.964101 
1 1 1    0    7   21 o   98.064   4.0758   79.733   6.4639   76.093   8.3647   85.128   10.184   95.452   5.3373  100.675   6.1612 -5.223167 8.151521 
1 1 1    0    7   22 o   86.318   4.3019   62.111   6.0531   57.152   7.9971   68.764   9.2623   82.393   5.9116   90.243   6.2512 -7.850494 8.603773 
1 1 1    0    7   23 o   87.956   5.9810   65.286   8.6374   0.0000   0.0000   65.286   8.6374  ?   ?    87.956   5.9810      ?      ? 
1 1 1    0    7   24 o   74.984   5.5354   47.721   6.2948   45.770   7.5197   52.290   11.507   73.265   6.2513   76.703   9.1370 -3.438637 11.07080 
1 1 1    0    8    0 o  123.293   7.1752  125.338   14.525  125.338   14.525   0.0000   0.0000  123.293   7.1752  ?   ?       ?      ? 
1 1 1    0    8    1 o   77.472   3.5766   49.463   4.5489   49.449   6.4783   49.476   6.3888   77.459   5.0939   77.485   5.0218 -0.2588654E-01 7.153105 
1 1 1    0    8    2 o  227.399   4.6248  426.406   17.061  429.803   26.277  423.931   22.433  228.086   7.0168  226.711   6.0267 1.375015 9.249656 
1 1 1    0    8    3 o  148.428   3.6311  181.429   8.8315  179.758   12.092  183.339   12.930  147.712   4.9858  149.143   5.2802 -1.431778 7.262112 
1 1 1    0    8    4 o  169.913   3.7656  233.615   9.7406  226.327   11.667  250.378   17.695  165.773   4.2867  174.054   6.1921 -8.281082 7.531116 
1 1 1    0    8    5 o  212.306   4.3295  373.519   15.012  363.109   22.230  382.245   20.353  209.496   6.4628  215.116   5.7627 -5.620255 8.658905 
1 1 1    0    8    6 o  356.100   7.0494  1047.90   41.216   0.0000   0.0000  1047.90   41.216  ?   ?   356.100   7.0494      ?      ? 
1 1 1    0    8    7 o  209.672   4.4956  357.828   12.870  371.710   27.524  353.943   14.560  211.945   7.9094  207.399   4.2757 4.545517 8.991119 
1 1 1    0    8    8 o  173.902   5.0559  244.680   11.795  257.634   25.935  241.302   13.244  176.528   8.9482  171.277   4.7095 5.250229 10.11182 
1 1 1    0    8    9 o  111.284   4.9678  101.834   9.0768   0.0000   0.0000  101.834   9.0768  ?   ?   111.284   4.9678      ?      ? 
1 1 1    0    8   10 o  427.605   8.5644  1523.96   59.775  1596.97   81.531  1439.10   87.898  439.018   11.311  416.191   12.863 22.82748 17.12889 
1 1 1    0    8   11 o  308.330   8.8823  741.287   29.518  726.089   31.382  857.882   86.924  296.905   6.4377  319.755   16.557 -22.85007 17.76458 
1 1 1    0    8   12 o  158.858   3.1622  207.513   8.2478  208.536   11.695  206.502   11.633  159.247   4.4729  158.469   4.4712 0.7785797 6.324477 
1 1 1    0    8   13 o  266.359   7.2599  556.130   26.345  648.781   57.994  532.037   29.573  278.805   12.669  253.912   7.0937 24.89308 14.51980 
1 1 1    0    8   14 o  286.265   5.5002  677.622   25.846  683.885   36.289  671.175   36.820  287.632   7.6843  284.898   7.8715 2.733612 11.00036 
1 1 1    0    8   15 o  166.497   3.2916  228.393   8.9880  226.548   12.396  230.439   13.052  165.803   4.5534  167.192   4.7545 -1.389069 6.583250 
1 1 1    0    8   16 o  130.300   5.8993  124.648   8.3304  119.608   8.8296  165.480   25.132  120.442   4.4650  140.158   10.921 -19.71584 11.79869 
1 1 1    0    8   17 o  131.618   3.2100  139.829   6.5298  134.165   7.9131  151.915   11.560  127.628   3.7763  135.608   5.1919 -7.980400 6.420007 
1 1 1    0    8   18 o  150.468   4.5306  182.336   9.0649  199.812   20.320  177.993   10.129  154.171   8.0274  146.765   4.2033 7.405991 9.061270 
1 1 1    0    8   19 o  170.300   3.6949  241.269   10.328  234.282   14.624  248.220   14.586  167.805   5.3080  172.795   5.1414 -4.990463 7.389754 
1 1 1    0    8   20 o   69.415   4.2309   40.343   4.8217   40.942   6.8399   39.751   6.7982   69.933   5.9570   68.897   6.0097 1.036003 8.461794 
1 1 1    0    8   21 f   73.772   5.6231   41.018   5.7700   36.804   6.4719   57.348   12.740   66.232   5.9515   81.312   9.5425 -15.08024 11.24627 
1 1 1    0    8   22 o  112.608   4.4365  104.768   8.0784  121.073   12.856   94.130   10.385  119.540   6.5503  105.675   5.9852 13.86507 8.872935 
1 1 1    0    8   23 o   17.790   7.8409  -0.8267   4.4617   0.0000   0.0000  -0.8267   4.4617  ?   ?    17.790   7.8409      ?      ? 
1 1 1    0    9    1 o  186.105   4.8488  282.817   12.413  279.701   14.087  293.641   26.252  184.242   4.6568  187.968   8.5063 -3.726013 9.697556 
1 1 1    0    9    2 o  195.324   3.7133  314.294   11.814  311.409   15.713  318.045   17.917  194.351   4.9243  196.296   5.5593 -1.945251 7.426598 
1 1 1    0    9    3 o   59.158   5.5282   28.916   5.3695   28.916   5.3695   0.0000   0.0000   59.158   5.5282  ?   ?       ?      ? 
1 1 1    0    9    4 o   92.134   4.5592   69.268   6.4715   67.752   7.8506   72.483   11.432   90.668   5.2736   93.599   7.4387 -2.930519 9.118411 
1 1 1    0    9    5 o  311.385   6.5483  797.987   31.554  784.437   38.498  825.725   55.079  307.952   7.6140  314.819   10.656 -6.866302 13.09661 
1 1 1    0    9    6 o  251.053   5.8606  506.591   18.180  542.038   44.662  499.551   19.904  255.688   10.639  246.419   4.9195 9.269089 11.72112 
1 1 1    0    9    7 o  107.370   2.9615   94.717   5.2207   0.0000   0.0000   94.717   5.2207  ?   ?   107.370   2.9615      ?      ? 
1 1 1    0    9    8 o  136.068   5.4800  134.493   6.9192  175.828   24.892  131.032   7.2030  145.846   10.395  126.289   3.4739 19.55650 10.95997 
1 1 1    0    9    9 o  286.080   6.4924  655.724   23.660  708.589   56.044  644.258   26.100  292.348   11.676  279.812   5.6812 12.53561 12.98476 
1 1 1    0    9   10 o  296.937   5.8949  729.650   28.284  738.083   36.985  717.770   43.898  299.161   7.5298  294.712   9.0721 4.449005 11.78986 
1 1 1    0    9   11 o  141.824   3.2763  164.705   7.4667  168.893   11.914  161.996   9.5820  143.276   5.0646  140.371   4.1576 2.905853 6.552517 
1 1 1    0    9   12 o  382.198   7.1809  1212.38   45.025  1225.80   62.639  1198.03   64.765  384.478   9.9228  379.918   10.383 4.559845 14.36183 
1 1 1    0    9   13 o  570.845   10.952  2749.55  102.576  2801.96  143.312  2694.50  146.882  576.769   15.134  564.921   15.836 11.84784 21.90441 
1 1 1    0    9   14 o  133.799   4.5351  147.988   9.2565  148.340   16.484  147.825   11.187  133.729   7.5075  133.870   5.0896 -0.1412201 9.070118 
1 1 1    0    9   15 o  132.731   3.4472  139.614   6.6943  133.223   7.7725  157.977   13.174  127.211   3.7213  138.250   5.8039 -11.03886 6.894454 
1 1 1    0    9   16 o  128.184   3.6482  125.158   6.2793  154.704   14.292  118.090   6.9902  136.613   6.3718  119.755   3.5551 16.85755 7.296460 
1 1 1    0    9   17 o  150.482   3.9575  180.687   9.0386  169.926   10.740  206.816   16.735  143.363   4.5627  157.600   6.4674 -14.23772 7.914913 
1 1 1    0    9   18 o   54.352   4.5330   24.406   4.0156   22.032   5.3034   27.596   6.1476   51.314   6.2948   57.389   6.5243 -6.075298 9.065961 
1 1 1    0    9   19 o  111.576   4.7277  105.439   8.3099  101.534   13.698  107.714   10.453  109.546   7.6157  113.607   5.6041 -4.061836 9.455423 
1 1 1    0    9   20 o   87.765   4.0773   64.523   5.8688   66.012   8.5381   63.190   8.0804   88.692   5.8633   86.838   5.6674 1.854240 8.154592 
1 1 1    0    9   21 o  182.859   4.7043  272.119   13.160  315.419   24.027  253.562   15.729  191.919   7.6249  173.799   5.5120 18.12021 9.408625 
1 1 1    0    9   22 f   44.563   6.0360   17.503   4.2181   20.135   6.5299   15.619   5.5258   47.382   8.7148   41.744   8.3538 5.637886 12.07202 
1 1 1    0    9   23 o   52.606   6.8079   23.550   5.8801   23.550   5.8801   0.0000   0.0000   52.606   6.8079  ?   ?       ?      ? 
1 1 1    0   10    0 o  369.989   8.6541  1126.26   51.688  1094.07   66.803  1174.28   81.592  363.714   11.187  376.264   13.207 -12.55014 17.30823 
1 1 1    0   10    1 o   73.326   4.4483   45.312   5.1869   39.964   8.1503   48.953   6.7244   69.561   7.1363   77.091   5.3126 -7.530167 8.896665 
1 1 1    0   10    2 o  179.893   3.5896  266.544   10.596  267.370   15.272  265.778   14.713  180.152   5.1631  179.635   4.9884 0.5161133 7.179266 
1 1 1    0   10    3 o  176.561   3.7289  256.632   10.767  258.842   15.987  254.798   14.565  177.230   5.4940  175.892   5.0434 1.337601 7.457878 
1 1 1    0   10    4 o  259.551   4.5340  549.293   18.576  575.266   31.187  535.012   23.126  264.142   7.1911  254.959   5.5244 9.182983 9.068098 
1 1 1    0   10    5 o  240.372   4.2480  472.873   16.269  488.305   26.615  463.665   20.558  243.392   6.6600  237.352   5.2752 6.040329 8.496098 
1 1 1    0   10    6 f  320.623   7.8726  842.820   39.991  818.411   50.018  886.076   66.584  314.621   9.6827  326.625   12.416 -12.00360 15.74526 
1 1 1    0   10    7 o  477.577   8.6864  1876.30   60.058  1921.54  117.354  1860.24   69.906  480.366   14.880  474.789   8.9675 5.577393 17.37288 
1 1 1    0   10    8 o  198.813   7.6370  282.666   13.329  383.639   51.329  275.364   13.803  214.613   14.567  183.014   4.5935 31.59862 15.27408 
1 1 1    0   10    9 o  167.134   6.5276  196.824   10.181  275.594   36.919  190.342   10.592  182.109   12.348  152.159   4.2396 29.95007 13.05515 
1 1 1    0   10   10 o  438.474   8.4386  1601.03   58.323  1585.09   96.841  1610.10   73.059  436.004   13.528  440.945   10.091 -4.940491 16.87720 
1 1 1    0   10   11 o  148.060   4.6382  180.250   10.289  181.992   18.962  179.523   12.249  148.434   7.7805  147.686   5.0514 0.7474518 9.276488 
1 1 1    0   10   12 o  142.989   3.7569  162.286   8.0340  154.214   9.4547  183.256   15.239  136.914   4.2059  149.063   6.2264 -12.14842 7.513853 
1 1 1    0   10   13 o  277.840   5.3286  639.637   24.304  624.764   34.067  655.053   34.683  274.544   7.5576  281.136   7.5138 -6.591827 10.65717 
1 1 1    0   10   14 o  172.072   4.5606  241.168   11.377  252.967   22.320  237.027   13.224  174.575   7.7870  169.570   4.7496 5.004379 9.121252 
1 1 1    0   10   15 o  127.241   5.7142  127.840   10.792  119.429   12.600  150.993   20.905  120.107   6.3895  134.374   9.4753 -14.26721 11.42838 
1 1 1    0   10   16 o  260.427   5.2659  564.812   22.073  561.875   28.505  569.210   34.883  259.978   6.6780  260.876   8.1440 -0.8986511 10.53186 
1 1 1    0   10   17 o   96.779   5.0293   73.123   6.8077   89.168   14.550   68.626   7.7029  102.633   8.6343   90.925   5.1598 11.70721 10.05855 
1 1 1    0   10   18 o   65.982   6.0083   36.388   6.5090   0.0000   0.0000   36.388   6.5090  ?   ?    65.982   6.0083      ?      ? 
1 1 1    0   10   19 o  115.674   4.7651  111.262   9.0499   0.0000   0.0000  111.262   9.0499  ?   ?   115.674   4.7651      ?      ? 
1 1 1    0   10   20 o   22.875   5.6259  -0.1793   2.4505  -2.5059   2.7124   10.154   5.7162   11.995   5.5973   33.755   9.7609 -21.75973 11.25187 
1 1 1    0   10   21 o   73.854   4.3250   45.579   5.2192   50.797   7.8580   41.460   6.9815   77.584   6.1688   70.125   6.0637 7.459755 8.650045 
1 1 1    0   10   22 o   79.678   4.4651   53.806   5.8259   51.188   7.8971   56.932   8.6297   77.612   6.1973   81.745   6.4298 -4.132820 8.930198 
1 1 1    0   11    1 o  316.476   4.8814  825.724   25.360  822.240   35.524  829.344   36.216  315.806   6.8512  317.146   6.9551 -1.340637 9.762786 
1 1 1    0   11    2 o  228.713   3.9539  428.693   14.556  420.884   18.735  440.585   23.120  226.159   5.0455  231.266   6.0889 -5.107681 7.907743 
1 1 1    0   11    3 o  183.808   3.6242  277.899   10.926  276.557   15.093  279.376   15.838  183.350   5.0136  184.265   5.2349 -0.9145660 7.248433 
1 1 1    0   11    4 o  312.767   6.3263  801.073   29.162  792.919   34.285  822.404   55.456  310.292   6.7297  315.242   10.714 -4.950256 12.65256 
1 1 1    0   11    5 o  300.296   4.8091  742.555   23.702  744.960   33.092  740.021   33.964  300.808   6.7002  299.784   6.9004 1.024811 9.618127 
1 1 1    0   11    6 o  244.353   5.4246  490.848   19.508  495.503   37.038  489.061   22.949  244.922   9.2105  243.785   5.7335 1.137329 10.84921 
1 1 1    0   11    7 o  252.431   4.7464  523.405   17.666  528.247   33.442  521.531   20.806  253.052   8.0491  251.810   5.0324 1.242249 9.492814 
1 1 1    0   11    8 o  136.822   4.5019  149.808   7.4327  160.725   18.833  147.793   8.0894  139.542   8.2202  134.102   3.6740 5.439575 9.003893 
1 1 1    0   11    9 f  322.944   7.5668  838.545   28.132  901.358   75.382  828.381   30.323  328.680   13.969  317.209   5.8222 11.47153 15.13351 
1 1 1    0   11   10 o   66.931   5.2191   36.661   4.9787   37.630   9.9762   36.340   5.7453   67.423   9.0119   66.439   5.2668 0.9843140 10.43811 
1 1 1    0   11   11 o  ?   ?  -12.9937   1.7622 -29.2962   7.1095 -11.9266   1.8190  ?   ?   ?   ?       ?      ? 
1 1 1    0   11   12 o  188.861   4.2229  293.190   13.031  281.699   17.451  307.672   19.591  184.737   5.7534  192.985   6.1830 -8.247559 8.445798 
1 1 1    0   11   13 o  154.839   4.8864  197.675   12.422   0.0000   0.0000  197.675   12.422  ?   ?   154.839   4.8864      ?      ? 
1 1 1    0   11   14 o  130.604   3.8668  126.350   6.2067  119.740   6.7315  163.851   16.034  120.628   3.3988  140.579   6.9468 -19.95082 7.733689 
1 1 1    0   11   15 o  148.753   3.8196  180.648   8.9779  174.939   11.180  191.013   15.065  145.610   4.6765  151.897   6.0405 -6.286743 7.639237 
1 1 1    0   11   16 f  237.183   4.3158  468.726   16.678  474.315   22.332  461.677   25.080  238.988   5.6913  235.378   6.4896 3.609955 8.631700 
1 1 1    0   11   17 o  140.432   3.6127  157.528   7.4397  177.384   14.561  150.513   8.6547  145.885   6.0791  134.979   3.9052 10.90527 7.225397 
1 1 1    0   11   18 o   92.712   5.6104   71.658   8.5401   0.0000   0.0000   71.658   8.5401  ?   ?    92.712   5.6104      ?      ? 
1 1 1    0   11   19 o   34.661   5.3876   9.6199   3.1227   5.0661   4.0083   16.652   4.9809   24.906   8.3339   44.416   6.8301 -19.50969 10.77516 
1 1 1    0   11   20 o  119.772   4.5994  122.501   8.8651  115.626   13.744  127.400   11.601  116.466   7.1873  123.078   5.7409 -6.611877 9.198702 
1 1 1    0   11   21 o   86.547   5.0103   61.767   6.5922   70.464   12.127   58.118   7.8541   90.115   8.1962   82.978   5.7649 7.136307 10.02059 
1 1 1    0   11   22 o  101.387   5.7148   86.539   9.5131   0.0000   0.0000   86.539   9.5131  ?   ?   101.387   5.7148      ?      ? 
1 1 1    0   12    0 o  612.440   13.372  3114.39  134.438  3081.27  188.098  3148.97  192.217  609.152   18.807  615.729   19.014 -6.577576 26.74354 
1 1 1    0   12    1 f  155.220   3.5761  198.131   9.1135  197.570   12.909  198.689   12.868  155.000   5.0726  155.440   5.0420 -0.4399719 7.152163 
1 1 1    0   12    2 o  215.354   4.0677  378.571   13.902  370.044   17.449  393.392   23.004  212.121   5.0100  218.586   6.4097 -6.465195 8.135405 
1 1 1    0   12    3 o  184.919   6.1707  261.419   11.736  255.896   12.384  310.093   36.763  176.436   4.2750  193.403   11.577 -16.96767 12.34149 
1 1 1    0   12    4 o  325.636   5.0745  873.172   27.101  882.134   39.349  865.086   37.380  327.201   7.3245  324.071   7.0252 3.129517 10.14899 
1 1 1    0   12    5 o  170.828   3.8847  238.278   10.664  231.461   13.649  248.961   17.086  167.753   4.9554  173.903   5.9840 -6.150085 7.769449 
1 1 1    0   12    6 o  335.194   5.3740  924.846   29.400  942.678   44.234  910.735   39.350  338.006   7.9706  332.383   7.2105 5.622986 10.74809 
1 1 1    0   12    7 o  556.548   10.649  2577.86   90.882  2633.67  160.808  2551.68  110.162  559.065   17.519  554.031   12.110 5.034668 21.29730 
1 1 1    0   12    8 o  396.844   9.5118  1265.82   41.286  1380.23  117.703  1249.77   44.087  404.346   17.729  389.343   6.8966 15.00317 19.02364 
1 1 1    0   12    9 o  173.856   6.8518  219.751   12.308  292.911   39.329  211.807   12.959  187.289   12.790  160.422   4.9202 26.86710 13.70357 
1 1 1    0   12   10 o  178.968   4.7602  260.048   12.102  272.759   24.501  255.946   13.919  181.593   8.2176  176.343   4.8073 5.249878 9.520462 
1 1 1    0   12   11 o   62.205   10.283   44.008   12.477   61.154   14.073 -18.9742   26.973   85.568   10.017   38.842   17.961 46.72629 20.56573 
1 1 1    0   12   12 o  209.389   7.4268  327.737   14.930  419.075   51.196  319.247   15.609  221.995   14.046  196.784   4.8310 25.21066 14.85355 
1 1 1    0   12   13 o  162.097   5.6245  214.306   13.048  227.392   26.158  209.971   15.055  164.819   9.6663  159.375   5.7534 5.444351 11.24893 
1 1 1    0   12   14 o  142.296   5.5454  168.001   12.898  162.987   17.335  174.219   19.306  140.000   7.5417  144.593   8.1320 -4.593292 11.09080 
1 1 1    0   12   16 o  120.838   4.2267  122.153   8.3381  118.200   12.350  125.465   11.303  118.922   6.3253  122.755   5.6080 -3.833694 8.453359 
1 1 1    0   12   17 o   39.020   6.3061   14.776   3.9177   17.806   4.7599   8.4135   6.8981   46.089   6.2901   31.952   10.932 14.13746 12.61211 
1 1 1    0   12   18 o   92.147   5.5866   71.118   8.4521   0.0000   0.0000   71.118   8.4521  ?   ?    92.147   5.5866      ?      ? 
1 1 1    0   12   19 o   88.099   5.3312   61.352   6.5407   57.354   7.3871   75.863   14.073   82.744   5.4374   93.454   9.1716 -10.70972 10.66231 
1 1 1    0   12   20 o   65.586   4.4384   36.002   4.7396   33.408   6.2352   39.552   7.2944   62.894   6.0382   68.279   6.5067 -5.385399 8.876762 
1 1 1    0   12   21 o   83.449   4.3184   58.628   5.8838   63.381   8.9096   54.953   7.8354   86.345   6.2847   80.553   5.9243 5.791252 8.636816 
1 1 1    0   13    1 o  149.826   4.3948  185.626   10.492  181.609   16.934  188.129   13.366  148.447   6.9477  151.205   5.3840 -2.758179 8.789689 
1 1 1    0   13    2 o  134.944   3.7641  149.232   8.2168  153.276   12.843  146.429   10.691  136.461   5.7320  133.427   4.8804 3.034256 7.528231 
1 1 1    0   13    3 o  256.250   4.3290  540.365   18.188  534.945   25.007  546.452   26.500  254.905   5.9752  257.595   6.2657 -2.690292 8.658057 
1 1 1    0   13    4 o  266.547   5.9826  579.429   22.615  572.316   26.012  601.457   45.775  263.635   6.0094  269.460   10.347 -5.825012 11.96511 
1 1 1    0   13    5 o  254.912   5.5010  533.589   19.950  541.401   39.973  530.997   23.023  255.825   9.5167  253.999   5.5206 1.826721 11.00200 
1 1 1    0   13    6 o   96.056   5.4949   75.951   8.6660   0.0000   0.0000   75.951   8.6660  ?   ?    96.056   5.4949      ?      ? 
1 1 1    0   13    7 o  223.047   4.1550  409.890   15.214  407.679   21.642  412.050   21.393  222.445   5.9256  223.648   5.8260 -1.202911 8.309900 
1 1 1    0   13    8 f  239.036   4.7083  472.416   17.967  467.999   28.945  475.185   22.917  237.973   7.4080  240.098   5.8133 -2.124954 9.416653 
1 1 1    0   13    9 o  124.329   5.1751  123.146   8.5609  135.756   19.234  120.030   9.5601  127.918   9.1580  120.740   4.8225 7.177269 10.35012 
1 1 1    0   13   10 o  113.960   3.4788  106.858   6.5091   0.0000   0.0000  106.858   6.5091  ?   ?   113.960   3.4788      ?      ? 
1 1 1    0   13   11 o  315.474   5.8248  826.045   27.356  830.266   50.846  824.326   32.453  315.212   9.8246  315.735   6.2603 -0.5232544 11.64963 
1 1 1    0   13   12 o   89.828   5.3769   63.039   6.3601   73.878   14.680   60.534   7.0567   94.005   9.5112   85.652   5.0180 8.352417 10.75378 
1 1 1    0   13   13 o   80.302   9.1785   53.955   12.101   53.955   12.101   0.0000   0.0000   80.302   9.1785  ?   ?       ?      ? 
1 1 1    0   13   14 o  168.138   4.0796  231.400   10.962  220.726   13.845  249.330   17.944  163.210   5.1667  173.066   6.3150 -9.856339 8.159270 
1 1 1    0   13   15 o   97.927   4.8921   82.529   7.2938   75.104   12.666   86.213   8.9217   94.092   8.1986  101.761   5.3398 -7.668686 9.784175 
1 1 1    0   13   16 o   52.027   6.9789   25.602   5.0587   19.977   9.7225   27.690   5.9236   46.583   12.466   57.471   6.2777 -10.88742 13.95775 
1 1 1    0   13   17 o   96.405   5.5698   77.738   8.8161   0.0000   0.0000   77.738   8.8161  ?   ?    96.405   5.5698      ?      ? 
1 1 1    0   13   18 o   58.496   4.4815   28.780   4.3031   27.986   6.0152   29.613   6.1583   57.666   6.3532   59.327   6.3223 -1.660294 8.962952 
1 1 1    0   13   19 o   49.711   4.7851   20.998   3.8915   21.466   5.3228   20.461   5.7039   50.383   6.4345   49.038   7.0843 1.345047 9.570270 
1 1 1    0   13   20 o   38.650   5.8666   13.391   3.6128   12.544   5.1056   14.240   5.1130   37.328   8.5185   39.973   8.0687 -2.645142 11.73326 
1 1 1    0   13   21 o   58.786   7.5837   33.965   6.0336   27.855   11.926   36.067   6.9948   52.648   13.674   64.925   6.5618 -12.27644 15.16730 
1 1 1    0   14    0 o   54.344   6.7510   22.954   5.6402   30.503   10.050   19.483   6.8146   60.827   10.063   47.860   9.0026 12.96659 13.50197 
1 1 1    0   14    1 o  102.020   3.9441   85.624   6.6038   82.198   9.2350   89.209   9.4469   99.930   5.6286  104.110   5.5266 -4.179482 7.888292 
1 1 1    0   14    2 o   87.042   5.6301   62.245   8.0273   57.700   10.928   67.572   11.830   83.607   7.9609   90.477   7.9635 -6.869705 11.26028 
1 1 1    0   14    3 o  125.449   3.8045  127.899   7.5227  135.394   12.703  123.851   9.3360  128.198   6.0349  122.700   4.6342 5.497955 7.608978 
1 1 1    0   14    4 o  202.719   5.1032  321.388   15.621  296.657   18.425  384.598   29.457  189.756   5.9140  215.681   8.3183 -25.92564 10.20633 
1 1 1    0   14    5 o  262.669   5.3423  571.280   22.982  600.866   31.994  539.737   33.035  269.782   7.2230  255.556   7.8732 14.22603 10.68452 
1 1 1    0   14    6 o   61.117   5.3407   29.578   5.0369   34.661   9.0766   27.316   6.0548   64.694   8.5452   57.541   6.4089 7.152740 10.68149 
1 1 1    0   14    7 o  192.027   5.2356  303.696   16.507   0.0000   0.0000  303.696   16.507  ?   ?   192.027   5.2356      ?      ? 
1 1 1    0   14    8 o   72.836   5.6552   45.731   6.5008   35.043   9.8339   54.028   8.6640   64.850   9.2358   80.822   6.5290 -15.97196 11.31050 
1 1 1    0   14    9 o   98.431   4.6718   81.331   7.4396   69.437   10.912   91.664   10.170   91.527   7.2610  105.335   5.8805 -13.80730 9.343588 
1 1 1    0   14   10 o  141.350   5.1240  162.529   9.9054  172.077   21.206  159.864   11.203  143.518   8.9994  139.183   4.9023 4.335007 10.24801 
1 1 1    0   14   11 o   57.936   6.3881   31.460   4.9737   22.771   9.4271   34.811   5.8548   50.967   11.535   64.905   5.4941 -13.93840 12.77628 
1 1 1    0   14   12 o  214.930   6.6343  369.175   18.292  417.506   43.253  358.648   20.186  221.727   11.881  208.132   5.9072 13.59598 13.26869 
1 1 1    0   14   13 o   80.344   5.7634   54.792   7.3865   51.752   11.747   56.780   9.4993   78.242   9.1446   82.446   7.0175 -4.204109 11.52685 
1 1 1    0   14   14 o  107.159   5.2727   95.025   7.8949  100.187   16.332   93.452   9.0186  108.303   9.1847  106.014   5.1813 2.289597 10.54533 
1 1 1    0   14   15 o  117.050   5.3432  111.628   8.3067  123.478   18.632  108.689   9.2799  119.785   9.4739  114.315   4.9443 5.470551 10.68644 
1 1 1    0   14   16 o  105.635   4.8692   95.572   8.2858   84.775   12.530  103.963   11.046   99.923   7.6373  111.347   6.0420 -11.42400 9.738324 
1 1 1    0   14   17 o   51.666   7.1572   25.961   5.1123   18.930   10.030   28.429   5.9420   45.146   12.892   58.186   6.2198 -13.03991 14.31436 
1 1 1    0   14   18 o   32.926   8.1065   4.8352   5.4720   18.406   10.194  -0.6578   6.4856   44.070   13.116   21.783   9.5310 22.28748 16.21299 
1 1 1    0   14   19 o  108.270   4.0839   97.051   7.0867   91.217   8.9779  106.696   11.543  104.275   5.2439  112.265   6.2622 -7.989319 8.167852 
1 1 1    0   14   20 o   15.833   4.7029   0.2043   2.1670   1.9179   2.5446  -4.3188   4.1341   17.343   6.5449   14.324   6.7552 3.018719 9.405735 
1 1 1    0   15    1 o   73.663   5.6715   44.719   6.8594   0.0000   0.0000   44.719   6.8594  ?   ?    73.663   5.6715      ?      ? 
1 1 1    0   15    2 o   84.885   5.4353   59.362   7.5752   0.0000   0.0000   59.362   7.5752  ?   ?    84.885   5.4353      ?      ? 
1 1 1    0   15    3 o  385.315   6.2007  1224.60   38.919  1192.98   51.597  1266.34   59.278  379.748   8.2754  390.882   9.2365 -11.13342 12.40145 
1 1 1    0   15    4 o  184.391   3.9322  276.414   11.597  264.552   14.674  296.144   18.926  179.257   4.9859  189.526   6.0820 -10.26860 7.864479 
1 1 1    0   15    5 o  294.942   5.2112  718.098   25.170  693.514   34.167  747.272   37.220  289.497   7.1883  300.386   7.5467 -10.88904 10.42231 
1 1 1    0   15    6 o   70.299   6.1417   39.588   6.9502   33.072   8.8467   50.095   11.234   63.042   8.5470   77.555   8.8221 -14.51268 12.28333 
1 1 1    0   15    7 o  200.565   5.7878  327.708   16.672  320.889   19.267  348.027   33.258  197.068   5.9548  204.063   9.9264 -6.995041 11.57552 
1 1 1    0   15    8 o  169.794   8.0933  239.802   22.562  239.802   22.562   0.0000   0.0000  169.794   8.0933  ?   ?       ?      ? 
1 1 1    0   15    9 o  243.436   5.8773  489.915   23.491   0.0000   0.0000  489.915   23.491  ?   ?   243.436   5.8773      ?      ? 
1 1 1    0   15   10 o  182.559   4.6796  277.387   13.462  273.029   22.338  279.873   16.870  181.158   7.5100  183.960   5.5853 -2.801117 9.359281 
1 1 1    0   15   11 o  137.723   4.2961  159.265   9.1345  152.294   15.697  162.834   11.232  135.136   7.0748  140.310   4.8757 -5.174347 8.592178 
1 1 1    0   15   12 o   28.976   7.8121   4.8864   4.9914   7.3669   8.3684   3.5165   6.2188   32.245   11.928   25.708   10.091 6.536839 15.62411 
1 1 1    0   15   13 o   33.238   6.7372   10.538   3.5307   4.4059   8.5394   11.802   3.8777   29.429   11.737   37.048   6.6177 -7.619329 13.47442 
1 1 1    0   15   14 o  143.341   5.2764  171.200   12.418   0.0000   0.0000  171.200   12.418  ?   ?   143.341   5.2764      ?      ? 
1 1 1    0   15   15 o  104.241   5.7026   85.386   7.1475  104.042   18.580   82.145   7.7434  109.119   10.371   99.364   4.7464 9.755127 11.40512 
1 1 1    0   15   16 o   84.355   5.6463   60.311   6.8112   61.188   13.464   60.010   7.8961   84.011   9.7612   84.699   5.6781 -0.6872864 11.29253 
1 1 1    0   15   17 o   41.114   7.7525   17.058   5.6662   7.3828   9.8648   21.821   6.9219   32.684   12.743   49.544   8.8332 -16.86091 15.50508 
1 1 1    0   15   18 o   54.235   8.0926   29.090   6.9948   19.313   10.971   35.786   9.0797   44.458   13.687   64.011   8.6392 -19.55317 16.18528 
1 1 1    0   15   19 o   53.086   6.6760   23.903   5.8188   0.0000   0.0000   23.903   5.8188  ?   ?    53.086   6.6760      ?      ? 
1 1 1    0   16    0 o  237.567   6.0684  462.173   22.582  452.480   27.883  480.653   38.500  234.208   7.2509  240.926   9.7328 -6.718399 12.13688 
1 1 1    0   16    1 o  133.277   5.0955  145.348   10.403  142.105   12.554  152.451   18.582  131.155   5.8301  135.399   8.3586 -4.243393 10.19096 
1 1 1    0   16    2 o   83.433   4.6537   57.718   6.3160   47.970   8.7885   68.129   9.0830   76.086   7.0351   90.780   6.0940 -14.69415 9.307501 
1 1 1    0   16    3 o  135.630   5.1322  151.759   11.429   0.0000   0.0000  151.759   11.429  ?   ?   135.630   5.1322      ?      ? 
1 1 1    0   16    4 o  182.386   4.3908  261.008   11.274  248.782   12.823  302.631   23.660  173.762   4.4946  191.010   7.5442 -17.24806 8.781611 
1 1 1    0   16    5 o  254.069   4.4525  531.168   17.978  544.545   29.543  523.301   22.656  256.369   7.0186  251.769   5.4807 4.600311 8.905000 
1 1 1    0   16    6 o   74.448   5.7401   46.090   7.0101   48.625   10.152   43.780   9.6912   76.405   8.0929   72.492   8.1424 3.912979 11.48013 
1 1 1    0   16    7 o  130.592   5.1346  141.554   10.963  142.012   14.858  141.005   16.244  130.889   6.9137  130.295   7.5932 0.5943451 10.26919 
1 1 1    0   16    8 o  149.556   5.6483  185.440   13.555  191.090   21.729  181.841   17.343  151.184   8.7538  147.928   7.1404 3.256195 11.29666 
1 1 1    0   16    9 o  146.724   5.1380  171.611   8.6413  190.374   23.420  168.654   9.2973  150.424   9.4826  143.023   3.9593 7.401550 10.27596 
1 1 1    0   16   10 o  144.083   5.3472  168.494   9.9614  182.793   23.093  165.225   11.042  146.861   9.5771  141.304   4.7592 5.557098 10.69446 
1 1 1    0   16   11 o   32.281   7.1054   7.9962   3.2193   9.9719   8.6914   7.6820   3.4658   34.938   12.254   29.624   7.1969 5.314566 14.21080 
1 1 1    0   16   12 o   44.103   7.1104   14.068   3.7713   21.889   10.358   12.873   4.0493   48.958   12.757   39.249   6.2837 9.708591 14.22072 
1 1 1    0   16   13 o   75.667   6.5685   49.244   8.0487   48.047   12.344   50.130   10.616   74.579   10.081   76.755   8.4238 -2.176537 13.13700 
1 1 1    0   16   14 o  122.799   4.8278  129.018   9.4045  120.819   15.119  134.193   12.011  119.079   7.7329  126.520   5.7821 -7.440292 9.655563 
1 1 1    0   16   15 o   82.787   6.0792   59.442   8.1521   50.078   11.749   68.136   11.321   76.077   9.4057   89.497   7.7044 -13.41985 12.15838 
1 1 1    0   16   16 o   55.294   7.2559   27.438   5.2395   27.364   11.395   27.458   5.9002   53.568   13.072   57.020   6.3023 -3.451904 14.51176 
1 1 1    0   16   17 o   45.310   7.7098   19.068   4.7292   17.986   11.186   19.304   5.2186   43.032   13.898   47.588   6.6790 -4.556561 15.41951 
1 1 1    0   16   18 o   88.033   5.8763   68.811   8.1520   48.543   11.690   87.999   11.374   74.325   9.5793  101.740   6.8090 -27.41567 11.75263 
1 1 1    0   17    1 o  204.140   4.0611  342.284   13.208  335.110   16.683  354.331   21.619  201.466   5.0436  206.814   6.3666 -5.348557 8.122289 
1 1 1    0   17    2 o  198.625   4.0905  322.917   12.946  312.859   16.320  339.984   21.260  194.658   5.1064  202.592   6.3915 -7.934326 8.180912 
1 1 1    0   17    3 o  101.176   4.3999   85.094   7.1581   82.691   11.242   86.732   9.2834   99.884   6.8547  102.468   5.5180 -2.583183 8.799776 
1 1 1    0   17    4 o   83.860   6.3167   58.295   8.6516   50.628   11.742   67.399   12.796   77.831   9.1888   89.889   8.6702 -12.05780 12.63349 
1 1 1    0   17    5 o  173.317   3.7997  246.824   10.698  238.560   14.037  258.275   16.523  169.951   5.0306  176.684   5.6959 -6.732315 7.599302 
1 1 1    0   17    6 o  174.208   5.1731  244.746   12.090  239.439   13.556  265.370   26.727  170.324   4.8477  178.093   9.1402 -7.768921 10.34620 
1 1 1    0   17    7 o   53.537   7.4083   25.107   6.3425   20.364   9.1401   29.512   8.8082   47.872   11.722   59.202   9.0618 -11.32933 14.81656 
1 1 1    0   17    8 o   59.241   9.9711   40.652   10.105   0.9419   22.512   50.672   11.308   40.994   17.852   77.488   8.8886 -36.49345 19.94214 
1 1 1    0   17    9 o   65.341   6.0742   36.285   5.4341   36.228   11.391   36.302   6.1830   64.691   10.725   65.991   5.7066 -1.300087 12.14831 
1 1 1    0   17   10 f   84.474   5.5825   57.656   6.2472   64.330   14.104   56.027   6.9680   86.787   9.8983   82.162   5.1653 4.625618 11.16500 
1 1 1    0   17   11 o   65.814   6.2695   36.041   5.8869   39.183   11.872   35.017   6.7790   67.023   10.788   64.605   6.3909 2.417763 12.53898 
1 1 1    0   17   12 o   54.898   6.9846   29.689   4.6994   21.202   10.461   31.835   5.2601   47.948   12.973   61.849   5.1799 -13.90157 13.96919 
1 1 1    0   17   13 o   89.691   7.1924   68.233   10.592   0.0000   0.0000   68.233   10.592  ?   ?    89.691   7.1924      ?      ? 
1 1 1    0   17   14 o  242.082   4.6130  498.456   17.122  483.715   29.872  505.668   20.895  238.158   7.6394  246.005   5.1731 -7.847549 9.226078 
1 1 1    0   17   15 o  106.105   5.4487   96.068   8.2892   96.972   16.285   95.752   9.6300  105.366   9.4137  106.843   5.4896 -1.476898 10.89739 
1 1 1    0   17   16 o   87.076   6.1305   67.440   8.5149   58.252   13.073   74.210   11.222   81.103   9.8174   93.049   7.3453 -11.94520 12.26108 
1 1 1    0   17   17 o   27.122   7.0880   5.8695   3.8713  -4.8508   10.619   7.5127   4.1575   25.140   11.495   29.104   8.2964 -3.964300 14.17608 
1 1 1    0   18    0 f  196.290   6.6129  298.278   16.408  287.039   17.983  354.108   40.081  186.607   5.8696  205.973   11.852 -19.36644 13.22575 
1 1 1    0   18    1 o   49.800   11.217   21.767   8.9512   21.767   8.9512   0.0000   0.0000   49.800   11.217  ?   ?       ?      ? 
1 1 1    0   18    2 o   16.862   7.1437   0.1512   3.4238   0.0000   0.0000   0.1512   3.4238  ?   ?    16.862   7.1437      ?      ? 
1 1 1    0   18    3 o   28.696   6.2893   7.3894   3.8126  -5.6387   8.2157   10.965   4.3041   21.813   10.024   35.579   7.5989 -13.76634 12.57863 
1 1 1    0   18    4 o   62.690   5.3136   32.731   5.0342   33.258   9.1351   32.501   6.0329   62.823   8.8564   62.558   5.8737 0.2648888 10.62713 
1 1 1    0   18    5 o   35.690   6.6822   10.031   5.2097  -4.3483   7.8812   21.190   6.9430   21.955   9.9855   49.425   8.8824 -27.47016 13.36438 
1 1 1    0   18    6 o  127.988   4.2042  128.453   8.1314  117.483   9.5862  156.593   15.354  119.081   4.9030  136.894   6.8310 -17.81281 8.408469 
1 1 1    0   18    7 o   62.029   11.479   21.886   5.2782   59.476   28.752   20.575   5.3695   74.558   21.987   49.500   6.6068 25.05792 22.95791 
1 1 1    0   18    8 o   51.754   7.6973   21.336   6.0588   33.251   10.852   15.940   7.3032   61.224   11.208   42.284   10.553 18.93987 15.39467 
1 1 1    0   18    9 o   81.934   5.5355   56.094   6.1653   58.409   13.199   55.449   6.9726   82.273   9.7713   81.595   5.2047 0.6776657 11.07096 
1 1 1    0   18   10 o  115.142   5.1817  110.703   8.4869  113.740   16.997  109.694   9.7954  115.448   8.9671  114.835   5.1953 0.6123199 10.36337 
1 1 1    0   18   11 o   27.821   5.9302   7.9340   3.2713 -12.2517   9.8699   10.425   3.4673   20.950   10.036   34.693   6.3201 -13.74323 11.86046 
1 1 1    0   18   12 o   24.234   6.1377   4.9003   2.7049  -8.7586   9.6159   6.0739   2.8187   22.104   10.387   26.364   6.5428 -4.259501 12.27550 
1 1 1    0   18   13 o   38.970   7.2999   14.872   4.0518   8.9842   10.508   15.900   4.3914   34.535   13.236   43.404   6.1621 -8.868805 14.59972 
1 1 1    0   18   14 o  107.552   5.4202  100.250   9.4339   91.136   14.156  107.533   12.653  102.645   8.3995  112.459   6.8530 -9.813919 10.84042 
1 1 1    0   18   15 o  102.960   5.0907   93.793   7.9750   81.119   13.607  100.424   9.8425   96.617   8.5779  109.302   5.4845 -12.68546 10.18140 
1 1 1    0   18   16 o   57.082   7.6829   29.530   5.4940   29.610   12.716   29.511   6.0920   55.084   14.024   59.079   6.2804 -3.994610 15.36574 
1 1 1    0   19    1 o   81.480   7.2803   58.606   9.3458   51.611   14.926   63.117   11.986   76.747   11.845   86.212   8.4679 -9.464951 14.56065 
1 1 1    0   19    2 o   33.850   12.060   9.1209   8.4478   9.1209   8.4478   0.0000   0.0000   33.850   12.060  ?   ?       ?      ? 
1 1 1    0   19    3 o  165.099   4.1937  222.527   10.686  212.834   12.931  243.403   18.977  160.019   4.9217  170.179   6.7916 -10.15997 8.387470 
1 1 1    0   19    4 o   48.552   6.6364   20.525   4.4985   20.266   9.0022   20.611   5.1934   47.428   11.646   49.675   6.3676 -2.247166 13.27290 
1 1 1    0   19    5 o  118.210   5.3217  116.135   10.329   0.0000   0.0000  116.135   10.329  ?   ?   118.210   5.3217      ?      ? 
1 1 1    0   19    6 o   15.703   5.3540  -2.9338   2.6902 -14.0787   8.4893  -1.6897   2.8364   18.246   8.8776   13.159   5.9873 5.086822 10.70792 
1 1 1    0   19    7 o  115.153   4.4987  108.125   7.4696  117.683   14.876  104.903   8.6374  117.911   7.6841  112.395   4.6806 5.515434 8.997416 
1 1 1    0   19    8 o   72.440   5.7169   39.584   5.7217   54.272   12.720   35.858   6.4064   79.385   9.7589   65.495   5.9576 13.88990 11.43370 
1 1 1    0   19    9 o   36.379   8.4862   10.550   5.5334   15.650   10.058   8.3356   6.6264   41.273   13.163   31.485   10.714 9.788393 16.97231 
1 1 1    0   19   10 o   45.289   6.8337   20.184   6.3299  -3.8443   9.9769   36.372   8.1892   25.112   11.347   65.466   7.6188 -40.35410 13.66743 
1 1 1    0   19   11 o  148.796   6.2287  175.137   8.7243  213.350   29.902  171.581   9.1212  153.777   11.843  143.815   3.8628 9.961639 12.45735 
1 1 1    0   19   12 o   66.326   13.168   41.600   13.835   41.600   13.835   0.0000   0.0000   66.326   13.168  ?   ?       ?      ? 
1 1 1    0   19   13 o   67.931   7.1079   41.213   5.4639   42.074   13.837   41.054   5.9472   65.957   13.238   69.905   5.1817 -3.947365 14.21571 
1 1 1    0   19   14 o   57.010   7.9312   32.803   7.9628   7.3437   11.407   56.996   11.120   33.278   13.463   80.742   8.3884 -47.46379 15.86231 
1 1 1    0   19   15 o   42.764   7.9737   19.418   5.6910   8.7020   12.180   22.411   6.4368   34.710   13.957   50.818   7.7146 -16.10796 15.94736 
1 1 1    0   20    0 o  183.317   6.3680  263.322   14.712  253.524   16.122  312.109   35.975  174.994   5.6111  191.640   11.433 -16.64650 12.73600 
1 1 1    0   20    1 o   67.006   6.2235   41.858   6.0400   29.161   9.8042   49.625   7.6679   57.021   10.869   76.991   6.0659 -19.97012 12.44707 
1 1 1    0   20    2 o   39.581   7.4742   14.009   5.9793   0.4282   9.1040   24.311   7.9292   26.712   11.492   52.450   9.5598 -25.73758 14.94835 
1 1 1    0   20    3 o   98.452   5.7713   78.376   8.8668   70.561   10.754   94.966   15.669   91.525   7.1567  105.378   9.0560 -13.85326 11.54252 
1 1 1    0   20    4 o  102.479   7.5466   88.636   12.698   0.0000   0.0000   88.636   12.698  ?   ?   102.479   7.5466      ?      ? 
1 1 1    0   20    5 o   63.041   5.9244   32.623   5.2562   36.461   10.891   31.457   6.0015   64.783   10.239   61.300   5.9630 3.483425 11.84881 
1 1 1    0   20    6 o   98.021   9.2625   98.424   9.9668   71.789   23.547  104.237   11.001   84.640   17.521  111.403   6.0144 -26.76266 18.52493 
1 1 1    0   20    7 o  110.140   4.8321  103.715   8.6076   92.504   12.864  112.806   11.583  104.365   7.5071  115.915   6.0861 -11.54984 9.664181 
1 1 1    0   20    8 o   49.704   7.2782   27.562   5.6862   8.0499   10.348   36.002   6.8058   33.979   13.106   65.430   6.3353 -31.45073 14.55649 
1 1 1    0   20    9 o   48.874   7.8168   20.765   7.6396   0.6442   10.638   42.196   10.978   28.360   12.311   69.389   9.6363 -41.02892 15.63357 
1 1 1    0   20   10 o   47.925   7.4775   13.116   3.7458   34.569   12.742   11.086   3.9190   60.279   13.237   35.571   6.9596 24.70778 14.95505 
1 1 1    0   20   11 o   93.375   5.2706   73.291   8.0803   0.0000   0.0000   73.291   8.0803  ?   ?    93.375   5.2706      ?      ? 
1 1 1    0   20   12 o   24.580   7.0774   3.6147   2.9125  -2.2039   11.244   4.0332   3.0154   27.141   12.173   22.019   7.2228 5.121529 14.15486 
1 1 1    0   20   13 o   46.440   7.2560   26.379   5.2514   3.0265   11.987   31.926   5.8418   31.277   13.313   61.604   5.7756 -30.32701 14.51209 
1 1 1    0   21    1 o   65.513   5.8712   34.441   5.3989   41.471   11.413   32.415   6.1278   68.894   10.090   62.133   6.0069 6.760754 11.74250 
1 1 1    0   21    2 o   52.612   7.9606   25.787   6.6782   20.451   10.473   29.444   8.6697   46.757   13.112   58.466   9.0315 -11.70887 15.92117 
1 1 1    0   21    3 o  100.041   5.5028   83.613   9.0386   0.0000   0.0000   83.613   9.0386  ?   ?   100.041   5.5028      ?      ? 
1 1 1    0   21    4 o   75.979   5.4993   43.099   5.6955   60.631   12.967   38.908   6.3397   83.759   9.4293   68.199   5.6618 15.56076 10.99857 
1 1 1    0   21    5 o  140.182   4.2466  161.796   8.5619  172.170   17.020  158.281   9.9066  142.370   7.2812  137.994   4.3725 4.376389 8.493184 
1 1 1    0   21    6 o   72.147   7.9870   49.071   8.7711   36.460   13.238   58.940   11.710   61.783   13.433   82.511   8.6442 -20.72752 15.97391 
1 1 1    0   21    7 o   29.810   12.640   2.6596   10.732   2.6596   10.732   0.0000   0.0000   29.810   12.640  ?   ?       ?      ? 
1 1 1    0   21    8 o   50.772   7.8650   25.071   5.3403   20.392   11.948   26.239   5.9698   45.894   14.309   55.649   6.5337 -9.755508 15.72993 
1 1 1    0   21    9 o   74.593   7.8504   42.024   8.1989   69.327   18.309   35.176   9.1696   85.827   12.993   63.359   8.8146 22.46794 15.70088 
1 1 1    0   21   10 o  103.271   5.1415   89.552   8.7177   0.0000   0.0000   89.552   8.7177  ?   ?   103.271   5.1415      ?      ? 
1 1 1    0   21   11 o   29.065   7.0498   7.5195   3.1962  -4.9684   12.304   8.4231   3.3099   27.169   12.403   30.962   6.7051 -3.793127 14.09961 
1 1 1    0   22    0 o  183.068   7.0053  257.041   14.953  246.124   16.072  327.350   40.785  172.142   5.6864  193.994   12.805 -21.85231 14.01069 
1 1 1    0   22    1 o   45.063   14.108   19.442   11.601   19.442   11.601   0.0000   0.0000   45.063   14.108  ?   ?       ?      ? 
1 1 1    0   22    2 o   22.645   7.1782  -0.3223   3.3548   1.6999   10.728  -0.5415   3.5320   29.165   12.509   16.125   7.0451 13.04054 14.35646 
1 1 1    0   22    4 o   60.432   7.7270   39.865   6.4893   18.924   11.611   49.376   7.8254   44.420   14.140   76.445   6.2348 -32.02559 15.45394 
1 1 1    0   22    5 o   68.742   10.447   17.580   4.8715  100.830   29.651   15.271   4.9386   95.887   19.498   41.598   7.5071 54.28936 20.89338 
1 1 1    0   22    6 o   70.696   7.0833   48.694   6.6207   37.097   12.687   53.034   7.7614   62.203   12.847   79.189   5.9695 -16.98638 14.16654 
1 1 1    0   22    7 o   33.876   6.7184   12.322   4.6838 -14.2366   12.873   16.375   5.0285   23.958   11.474   43.795   6.9932 -19.83646 13.43676 
1 1 1    0   22    8 o   66.494   8.5484   43.874   8.6225   31.152   13.584   52.458   11.159   55.594   14.669   77.394   8.7813 -21.80027 17.09681 
1 1 1    0   22    9 o  111.358   5.9339  110.244   9.7239  101.382   17.839  113.990   11.598  106.644   10.188  116.071   6.0860 -9.427551 11.86775 
1 1 1    0   23    1 o   61.859   9.7691   37.526   6.3601   35.934   19.910   37.707   6.7117   57.003   18.553   66.716   6.1273 -9.713032 19.53820 
1 1 1    0   23    2 o  108.604   6.1823  103.700   10.970  100.830   16.173  106.144   14.928  106.817   9.2219  110.392   8.2364 -3.574547 12.36456 
1 1 1    0   23    3 o   90.622   6.0396   70.312   7.4216   74.887   15.925   69.043   8.3883   90.857   10.675   90.386   5.6524 0.4712372 12.07914 
1 1 1    0   23    4 o   35.507   9.6688   9.2618   4.7040   1.7905   22.524   9.6025   4.8101   38.401   17.226   32.612   8.7858 5.788925 19.33755 
1 1 1    0   23    5 o   69.919   7.6929   39.368   6.1901   51.723   16.380   37.309   6.6859   73.343   14.115   66.496   6.1239 6.847031 15.38585 
1 1 1    0   23    6 o   26.249   8.7202   5.8888   4.3903   0.0000   0.0000   5.8888   4.3903  ?   ?    26.249   8.7202      ?      ? 
1 1 1    1    0    0 o  224.103   4.1250  413.737   21.432  413.737   21.432  413.737   21.432  224.103   5.8336  224.103   5.8336 0.000000 0.000000 
1 1 1    1    0    2 o  184.905   3.6734  281.623   15.743  281.623   15.743  281.623   15.743  184.905   5.1950  184.905   5.1950 -0.000000 0.000000 
1 1 1    1    0    3 o  177.526   3.6447  259.695   14.995  259.695   14.995  259.695   14.995  177.526   5.1543  177.526   5.1543 0.000000 0.000000 
1 1 1    1    0    4 o  128.082   2.8215  135.102   8.3727  135.102   8.3727  135.102   8.3727  128.082   3.9902  128.082   3.9902 -0.000000 0.000000 
1 1 1    1    0    6 o   91.141   5.0474   69.550   10.531   69.550   10.531   69.550   10.531   91.141   7.1381   91.141   7.1381 0.000000 0.000000 
1 1 1    1    0    7 o  272.546   4.1787  611.701   26.417  611.701   26.417  611.701   26.417  272.546   5.9096  272.546   5.9096 -0.000000 0.000000 
1 1 1    1    0    8 o  291.766   4.4830  702.432   30.338  702.432   30.338  702.432   30.338  291.766   6.3399  291.766   6.3399 0.000000 0.000000 
1 1 1    1    0    9 o   52.423   3.8050   23.321   4.5198   23.321   4.5198   23.321   4.5198   52.423   5.3811   52.423   5.3811 -0.000000 0.000000 
1 1 1    1    0   10 o  213.570   3.9642  376.087   19.628  376.087   19.628  376.087   19.628  213.570   5.6062  213.570   5.6062 0.000000 0.000000 
1 1 1    1    0   11 o  256.668   4.7681  542.985   28.372  542.985   28.372  542.985   28.372  256.668   6.7432  256.668   6.7432 -0.000000 0.000000 
1 1 1    1    0   12 o  436.862   9.5382  1581.31   96.544  1581.31   96.544  1581.31   96.544  436.862   13.489  436.862   13.489 0.000000 0.000000 
1 1 1    1    0   13 o  443.061   7.5861  1620.72   77.940  1620.72   77.940  1620.72   77.940  443.061   10.728  443.061   10.728 -0.000000 0.000000 
1 1 1    1    0   14 o  320.807   5.6962  848.747   42.371  848.747   42.371  848.747   42.371  320.807   8.0557  320.807   8.0557 0.000000 0.000000 
1 1 1    1    0   15 o  129.898   3.2761  139.199   9.8528  139.199   9.8528  139.199   9.8528  129.898   4.6331  129.898   4.6331 0.000000 0.000000 
1 1 1    1    0   16 o  486.882   10.701  1976.51  120.710  1976.51  120.710  1976.51  120.710  486.882   15.133  486.882   15.133 0.000000 0.000000 
1 1 1    1    0   17 o   22.846   7.2266   6.2374   4.0805   6.2374   4.0805   6.2374   4.0805   22.846   10.220   22.846   10.220 -0.000000 0.000000 
1 1 1    1    0   18 o  108.059   3.7077   96.800   9.2530   96.800   9.2530   96.800   9.2530  108.059   5.2435  108.059   5.2435 0.000000 0.000000 
1 1 1    1    0   19 o  156.174   3.8503  201.846   13.924  201.846   13.924  201.846   13.924  156.174   5.4451  156.174   5.4451 -0.000000 0.000000 
1 1 1    1    0   20 o   18.609   6.8972   4.2386   3.9286   4.2386   3.9286   4.2386   3.9286   18.609   9.7541   18.609   9.7541 0.000000 0.000000 
1 1 1    1    0   21 o   51.958   4.9463   23.598   5.6632   23.598   5.6632   23.598   5.6632   51.958   6.9951   51.958   6.9951 -0.000000 0.000000 
1 1 1    1    0   22 o   45.401   5.5167   18.619   5.3003   18.619   5.3003   18.619   5.3003   45.401   7.8018   45.401   7.8018 -0.000000 0.000000 
1 1 1    1    0   23 f   75.420   4.3866   48.273   7.5622   48.273   7.5622   48.273   7.5622   75.420   6.2035   75.420   6.2035 -0.000000 0.000000 
1 1 1    1    0   24 o   89.192   4.2087   67.070   8.6272   67.070   8.6272   67.070   8.6272   89.192   5.9521   89.192   5.9521 0.000000 0.000000 
1 1 1    1    1    0 o  135.831   3.4389  147.420   6.9004  142.176   8.0762  161.601   13.281  131.532   3.7397  140.130   5.7723 -8.597488 6.877870 
1 1 1    1    1    2 o  155.658   7.1706  199.727   18.326  199.727   18.326   0.0000   0.0000  155.658   7.1706  ?   ?       ?      ? 
1 1 1    1    1    3 o  139.637   3.4864  160.314   7.9836  161.466   11.595  159.275   11.009  140.108   5.0405  139.166   4.8179 0.9421692 6.972759 
1 1 1    1    1    4 o  512.677   10.045  2178.35   82.669  2145.53  130.939  2200.10  106.602  509.074   15.666  516.279   12.576 -7.204926 20.08902 
1 1 1    1    1    5 o  149.042   3.4861  182.036   8.4470  185.804   12.943  179.239   11.149  150.374   5.2422  147.710   4.5970 2.664658 6.972298 
1 1 1    1    1    6 o  149.311   4.2060  184.083   10.122  186.997   13.174  179.885   15.814  150.792   5.3209  147.831   6.5154 2.960846 8.412050 
1 1 1    1    1    7 o  265.990   4.3804  582.929   19.129  590.722   27.184  575.283   26.924  267.752   6.1836  264.227   6.2061 3.525757 8.760843 
1 1 1    1    1    8 o  287.084   4.8249  682.415   22.739  696.708   32.156  668.120   32.159  290.117   6.7507  284.051   6.8955 6.065308 9.649879 
1 1 1    1    1    9 f  190.509   5.3021  291.727   13.291  285.770   14.804  316.480   30.177  186.192   4.8427  194.827   9.4339 -8.634705 10.60425 
1 1 1    1    1   10 o  301.656   7.0272  741.791   31.560  794.152   59.546  721.336   37.218  308.088   11.772  295.224   7.6782 12.86417 14.05446 
1 1 1    1    1   11 o  151.928   4.0482  188.040   8.8870  194.163   17.472  185.904   10.322  153.483   6.9334  150.374   4.1807 3.108536 8.096343 
1 1 1    1    1   12 o  192.214   3.5242  303.813   11.121  305.628   15.815  302.037   15.643  192.782   4.9965  191.647   4.9713 1.134277 7.048321 
1 1 1    1    1   13 o  383.040   6.9458  1211.56   43.649  1233.94   63.200  1191.16   60.356  386.383   9.9623  379.697   9.6815 6.686096 13.89169 
1 1 1    1    1   14 o  379.200   8.9766  1188.43   55.888  1188.43   55.888   0.0000   0.0000  379.200   8.9766  ?   ?       ?      ? 
1 1 1    1    1   15 o  125.215   4.4091  129.296   8.5264  129.020   14.822  129.433   10.424  125.031   7.2201  125.400   5.0628 -0.3698044 8.818249 
1 1 1    1    1   16 o   60.943   5.0648   30.094   4.8215   32.505   8.3395   28.883   5.9091   62.693   8.1018   59.193   6.0802 3.500568 10.12957 
1 1 1    1    1   17 o  214.923   4.6676  381.897   15.628  381.122   19.267  383.389   26.722  214.875   5.4612  214.971   7.5710 -0.9649658E-01 9.335146 
1 1 1    1    1   18 o  213.528   4.5193  377.512   15.838  365.508   22.413  389.482   22.382  210.107   6.4973  216.948   6.2835 -6.840714 9.038639 
1 1 1    1    1   19 o  111.866   4.9995  101.357   7.8677   98.678   8.9890  110.130   16.267  109.216   5.0129  114.515   8.6517 -5.298767 9.999076 
1 1 1    1    1   20 o   22.487   6.3475   2.4805   3.2745   2.3030   6.1510   2.5507   3.8682   24.139   9.8413   20.836   8.0195 3.303009 12.69502 
1 1 1    1    1   21 o   17.234   4.9588  -0.8744   2.6230  -6.2773   3.9242   3.4889   3.5265   12.685   6.1395   21.784   7.7888 -9.099517 9.917599 
1 1 1    1    1   22 o   96.184   4.0309   77.432   6.3617   78.947   9.1922   76.039   8.8133   97.064   5.7680   95.304   5.6323 1.759521 8.061808 
1 1 1    1    1   23 o   87.965   4.1487   64.760   5.9673   68.915   8.9411   61.423   8.0131   90.438   6.0215   85.492   5.7087 4.945465 8.297427 
1 1 1    1    1   24 o   43.761   7.0610   11.924   4.2898   7.6051   4.7473   31.147   10.015   29.336   8.9986   58.186   10.884 -28.84987 14.12198 
1 1 1    1    2    2 o  127.175   3.2093  131.221   6.3581  127.477   7.7869  138.710   11.013  124.527   3.8086  129.823   5.1666 -5.295830 6.418671 
1 1 1    1    2    3 o  235.878   7.7155  457.847   29.881  457.847   29.881   0.0000   0.0000  235.878   7.7155  ?   ?       ?      ? 
1 1 1    1    2    4 o  214.079   3.8885  375.731   13.569  384.565   20.562  368.917   18.060  216.287   5.7903  211.870   5.1917 4.417526 7.776979 
1 1 1    1    2    5 o  243.405   4.8873  486.504   19.231  491.507   30.011  483.018   25.049  244.427   7.4781  242.382   6.2944 2.045074 9.774550 
1 1 1    1    2    6 o  162.034   3.6121  213.644   9.1656  208.697   11.305  223.133   15.657  159.359   4.3207  164.710   5.7898 -5.350769 7.224295 
1 1 1    1    2    7 o  128.229   3.3938  134.609   7.0465  139.155   10.992  131.437   9.1811  130.038   5.1484  126.421   4.4232 3.617653 6.787586 
1 1 1    1    2    8 o  124.789   3.4449  128.114   7.0367  126.470   9.5582  130.059   10.398  123.931   4.6974  125.648   5.0401 -1.717430 6.889705 
1 1 1    1    2    9 o  168.034   3.4953  231.078   9.3816  239.946   15.263  225.693   11.893  170.531   5.4514  165.537   4.3760 4.993607 6.990508 
1 1 1    1    2   10 o  161.406   3.9977  213.752   9.7545  217.084   17.724  212.305   11.683  162.186   6.6560  160.626   4.4300 1.559555 7.995412 
1 1 1    1    2   11 o  272.811   4.8187  615.168   21.452  631.708   29.014  595.223   31.861  276.933   6.3811  268.690   7.2222 8.242828 9.637363 
1 1 1    1    2   12 o  125.588   4.1078  129.937   8.4574  136.986   11.893  122.725   12.029  129.048   5.6130  122.129   5.9991 6.919243 8.215527 
1 1 1    1    2   13 o  100.695   3.6159   83.365   5.9758   84.279   8.5889   82.508   8.3197  101.227   5.1678  100.162   5.0590 1.064789 7.231834 
1 1 1    1    2   14 o  145.107   3.3501  173.148   7.9647  172.530   10.906  173.853   11.659  144.839   4.5861  145.376   4.8846 -0.5363617 6.700152 
1 1 1    1    2   15 o  257.000   4.7906  544.730   20.214  540.084   28.435  549.476   28.740  255.894   6.7680  258.107   6.7818 -2.212753 9.581183 
1 1 1    1    2   16 o  377.215   10.472  1134.56   44.768  1110.85   48.045  1290.86  123.335  366.462   7.9851  387.968   19.362 -21.50595 20.94404 
1 1 1    1    2   17 o   16.496   4.7923  -0.4054   2.3320   2.6235   3.1841  -3.9094   3.4248   20.000   7.3654   12.991   6.1332 7.009024 9.584679 
1 1 1    1    2   18 o   39.818   5.2928   13.594   3.3303   13.832   4.6217   13.338   4.8031   40.228   7.2646   39.408   7.6994 0.8202019 10.58559 
1 1 1    1    2   19 o  127.716   3.8512  132.983   7.7475  127.649   9.5924  142.993   13.140  124.248   4.7021  131.184   6.1005 -6.934952 7.702343 
1 1 1    1    2   20 o  100.519   4.2579   81.112   6.8236   71.434   8.5046   98.600   11.432   92.558   5.5963  108.479   6.4187 -15.92119 8.515736 
1 1 1    1    2   21 o  101.594   3.8949   85.281   6.4119   81.502   8.3395   90.744   10.028   98.970   5.1321  104.219   5.8602 -5.249054 7.789813 
1 1 1    1    2   22 o   37.255   6.1977   12.796   3.8454   15.865   4.9837   8.2817   6.0451   43.334   7.0046   31.175   10.227 12.15877 12.39545 
1 1 1    1    2   23 o  195.868   3.7059  321.093   11.900  319.512   16.369  322.865   17.330  195.457   5.1007  196.279   5.3776 -0.8213348 7.411844 
1 1 1    1    2   24 o   68.593   4.5877   37.824   5.0163   31.081   6.2500   50.030   8.4092   60.538   6.2880   76.648   6.6821 -16.10996 9.175493 
1 1 1    1    3    0 o  403.820   7.7006  1352.93   51.034  1342.83   71.017  1363.71   73.387  402.317   10.751  405.323   11.028 -3.005402 15.40115 
1 1 1    1    3    1 o  238.176   4.3406  466.529   16.964  476.878   24.493  456.986   23.520  240.708   6.1974  235.645   6.0790 5.062408 8.681109 
1 1 1    1    3    2 o  251.776   7.0676  521.393   29.216  521.393   29.216   0.0000   0.0000  251.776   7.0676  ?   ?       ?      ? 
1 1 1    1    3    3 o  347.713   9.2257  995.853   52.669  995.853   52.669   0.0000   0.0000  347.713   9.2257  ?   ?       ?      ? 
1 1 1    1    3    4 o  572.985   11.726  2715.24  109.021  2751.92  167.973  2688.54  143.307  575.935   17.763  570.034   15.312 5.901794 23.45193 
1 1 1    1    3    5 o  198.760   3.7720  324.607   12.299  332.279   17.837  317.654   16.981  200.992   5.4052  196.529   5.2627 4.463196 7.543992 
1 1 1    1    3    6 o  157.392   3.3739  203.669   8.7031  205.139   12.715  202.372   11.938  157.918   4.9038  156.866   4.6353 1.051895 6.747808 
1 1 1    1    3    7 o  111.882   4.1385  103.807   7.4864  107.224   9.8624   99.161   11.500  114.109   5.2641  109.655   6.3875 4.454277 8.277096 
1 1 1    1    3    8 o  183.291   5.3747  266.251   12.460  259.905   13.699  296.672   29.992  177.668   4.6960  188.915   9.6693 -11.24693 10.74933 
1 1 1    1    3    9 o  240.109   4.4668  477.355   17.589  494.857   24.624  459.123   25.133  244.659   6.1301  235.558   6.4985 9.100937 8.933527 
1 1 1    1    3   10 o  130.248   5.2510  134.985   10.088  152.448   19.577  128.671   11.772  135.575   8.7950  124.921   5.7394 10.65382 10.50208 
1 1 1    1    3   11 o  290.247   5.1278  696.045   24.397  724.916   34.056  665.608   34.967  296.488   6.9959  284.006   7.4988 12.48242 10.25552 
1 1 1    1    3   12 o  361.500   6.4025  1083.13   37.737  1123.99   51.047  1033.90   56.036  369.178   8.4217  353.823   9.6459 15.35492 12.80499 
1 1 1    1    3   13 o  332.994   5.7931  919.361   31.097  938.964   40.556  891.393   48.442  337.496   7.3190  328.492   8.9818 9.004547 11.58622 
1 1 1    1    3   14 o  308.027   5.2523  785.527   26.232  802.452   34.688  762.921   40.090  312.039   6.7707  304.015   8.0315 8.023682 10.50461 
1 1 1    1    3   15 o   79.028   4.6514   51.412   5.7847   51.836   9.6920   51.177   7.2097   79.230   7.4505   78.826   5.5706 0.4042130 9.302765 
1 1 1    1    3   16 o  112.431   4.5691  104.547   7.9456  103.913   13.754  104.865   9.7343  112.063   7.4754  112.800   5.2560 -0.7369919 9.138247 
1 1 1    1    3   17 o   97.645   3.8546   78.690   6.1789   78.305   8.6628   79.088   8.8159   97.405   5.4168   97.884   5.4855 -0.4790955 7.709200 
1 1 1    1    3   18 o   85.358   4.7704   61.470   6.4907   65.391   8.4032   55.672   10.219   88.910   5.7565   81.805   7.6087 7.104591 9.540883 
1 1 1    1    3   19 o   66.368   4.2749   36.007   4.6169   41.440   7.1298   32.085   6.0586   70.593   6.1514   62.143   5.9380 8.450275 8.549875 
1 1 1    1    3   20 o   96.719   4.7919   77.363   7.0719   80.906   12.701   75.771   8.5137   97.969   7.8961   95.468   5.4315 2.500809 9.583834 
1 1 1    1    3   21 o   32.376   6.6919   5.5700   3.5994   17.486   7.5935   2.1167   4.0878   44.119   10.612   20.633   8.1550 23.48538 13.38381 
1 1 1    1    3   22 o   33.367   6.3853   9.2348   3.5318   13.150   5.8320   6.9674   4.4381   38.332   9.3499   28.401   8.6988 9.930859 12.77064 
1 1 1    1    3   23 o   95.635   5.7676   70.751   7.1765   66.079   7.9032   92.710   17.133   88.778   5.4220  102.493   10.181 -13.71524 11.53517 
1 1 1    1    3   24 o  117.682   3.9674  116.944   7.6604  117.871   11.058  116.089   10.623  118.075   5.7038  117.289   5.5161 0.7858505 7.934780 
1 1 1    1    4    0 o  588.059   10.530  2853.12  101.216  2931.54  151.278  2789.57  136.190  595.181   15.481  580.937   14.278 14.24365 21.05991 
1 1 1    1    4    1 o  175.342   3.4185  252.552   9.8297  251.503   13.559  253.715   14.271  174.962   4.7200  175.722   4.9465 -0.7606812 6.837094 
1 1 1    1    4    2 o  243.660   6.9773  460.398   21.710  444.464   23.874  536.552   52.192  232.493   6.2542  254.826   12.475 -22.33331 13.95453 
1 1 1    1    4    3 o   95.123   3.7373   74.305   5.8260   75.073   8.5223   73.632   7.9826   95.581   5.4306   94.665   5.1359 0.9164200 7.474560 
1 1 1    1    4    4 o  253.678   7.1702  530.004   29.864   0.0000   0.0000  530.004   29.864  ?   ?   253.678   7.1702      ?      ? 
1 1 1    1    4    5 o  247.891   4.9568  505.811   19.856  506.840   30.963  505.092   25.878  248.040   7.6029  247.742   6.3620 0.2983856 9.913599 
1 1 1    1    4    6 o  155.639   3.0610  199.151   7.8148  200.309   11.314  198.094   10.807  156.067   4.4153  155.212   4.2408 0.8549347 6.122039 
1 1 1    1    4    7 o  244.783   4.9665  497.352   19.848  511.066   26.905  480.979   29.398  248.614   6.5912  240.952   7.4310 7.662476 9.932981 
1 1 1    1    4    8 o  215.104   4.0611  381.428   14.307  390.623   21.096  373.599   19.467  217.464   5.9086  212.744   5.5731 4.719528 8.122265 
1 1 1    1    4    9 o  116.003   3.2900  110.639   6.2336  108.701   8.3655  113.058   9.3474  114.882   4.4351  117.124   4.8608 -2.241394 6.580071 
1 1 1    1    4   10 o  103.804   3.5625   88.145   6.0105   92.413   9.2681   85.047   7.8960  105.943   5.3282  101.665   4.7304 4.277824 7.125025 
1 1 1    1    4   11 o  109.102   4.8465   93.179   7.0798  106.733   15.919   89.837   7.9045  113.686   8.5286  104.519   4.6062 9.166229 9.692941 
1 1 1    1    4   12 o  244.590   4.5243  491.678   18.151  515.274   26.370  470.431   25.023  250.154   6.4204  239.026   6.3761 11.12770 9.048544 
1 1 1    1    4   13 o   98.460   5.2693   79.761   8.5183   79.761   8.5183   0.0000   0.0000   98.460   5.2693  ?   ?       ?      ? 
1 1 1    1    4   14 o  296.172   5.1746  727.214   24.691  744.384   32.181  702.642   38.498  300.582   6.5208  291.761   8.0366 8.821106 10.34929 
1 1 1    1    4   15 o  255.029   4.5262  538.302   18.540  545.238   23.945  527.921   29.295  257.220   5.6698  252.837   7.0568 4.383621 9.052344 
1 1 1    1    4   16 o  205.255   3.8324  348.122   12.863  353.792   17.508  341.471   18.962  207.125   5.1483  203.386   5.6785 3.738708 7.664890 
1 1 1    1    4   17 o   99.554   3.8508   81.730   6.2819   83.616   9.2194   80.095   8.5827  100.610   5.5812   98.499   5.3071 2.111298 7.701580 
1 1 1    1    4   18 o  126.887   5.3399  133.076   11.125  133.076   11.125   0.0000   0.0000  126.887   5.3399  ?   ?       ?      ? 
1 1 1    1    4   19 o   22.462   5.5397   3.3947   2.6123   1.3940   3.5479   5.7637   3.8606   18.713   7.5298   26.212   8.1273 -7.499243 11.07933 
1 1 1    1    4   20 f  116.960   5.5532  104.976   7.7872  100.553   8.4189  131.176   20.490  110.166   4.6545  123.754   10.084 -13.58805 11.10647 
1 1 1    1    4   21 o  184.991   3.5864  284.600   10.851  283.194   14.699  286.283   16.085  184.595   4.8499  185.387   5.2846 -0.7920990 7.172754 
1 1 1    1    4   22 o  138.541   3.7921  153.701   7.5679  146.914   8.7176  174.463   15.247  133.128   3.9883  143.954   6.4509 -10.82599 7.584236 
1 1 1    1    4   23 o  120.400   4.3462  122.253   8.5812  130.903   12.344  114.164   11.937  124.576   6.0352  116.223   6.2556 8.353180 8.692330 
1 1 1    1    4   24 o   36.357   6.6172   11.237   4.0117   17.311   6.4679   7.4392   5.1144   43.590   9.3195   29.124   9.3967 14.46626 13.23448 
1 1 1    1    5    0 o  116.419   4.1195  111.328   7.8743  111.328   7.8743   0.0000   0.0000  116.419   4.1195  ?   ?       ?      ? 
1 1 1    1    5    1 o  523.287   8.8450  2257.52   75.575  2288.66  113.314  2232.56  101.430  526.390   13.111  520.184   11.876 6.205933 17.69003 
1 1 1    1    5    2 o  327.822   5.8827  885.115   31.663  885.221   44.710  885.009   44.846  327.843   8.3062  327.801   8.3325 0.4254150E-01 11.76537 
1 1 1    1    5    3 o  208.256   3.9728  356.947   13.578  364.638   19.057  349.017   19.351  210.543   5.5127  205.968   5.7222 4.575089 7.945621 
1 1 1    1    5    4 o  272.699   5.0505  612.416   22.553  611.469   30.781  613.513   33.138  272.504   6.8797  272.894   7.3959 -0.3905640 10.10095 
1 1 1    1    5    5 o  413.279   8.2617  1424.83   55.383  1384.20   84.482  1455.45   73.340  407.668   12.622  418.890   10.664 -11.22192 16.52334 
1 1 1    1    5    6 o  100.157   4.4661   82.940   7.1534   83.044   11.500   82.875   9.1361  100.124   6.9955  100.189   5.5540 -0.6488037E-01 8.932170 
1 1 1    1    5    7 o  201.016   4.5512  331.981   14.186  328.194   17.362  339.589   24.606  199.509   5.3003  202.524   7.4000 -3.015366 9.102379 
1 1 1    1    5    8 o   83.296   3.5589   57.151   4.8577   58.513   7.1293   55.971   6.6368   84.211   5.1563   82.381   4.9068 1.829727 7.117865 
1 1 1    1    5    9 o  264.843   7.8600  547.031   24.997  641.634   64.877  530.539   27.088  276.126   14.310  253.560   6.5066 22.56633 15.71994 
1 1 1    1    5   10 o   58.285   3.7172   27.894   3.5534   26.553   4.8941   29.390   5.1677   56.806   5.2473   59.764   5.2664 -2.958019 7.434350 
1 1 1    1    5   11 o  241.738   5.0084  478.971   19.657  496.165   30.369  466.574   25.788  245.403   7.5373  238.072   6.5973 7.330643 10.01675 
1 1 1    1    5   12 o   64.102   3.8460   33.801   4.0477   33.862   5.7171   33.741   5.7316   64.160   5.4272   64.044   5.4508 0.1158676 7.691969 
1 1 1    1    5   13 o  222.388   4.7320  406.396   17.253  429.795   25.230  385.842   23.647  228.380   6.7285  216.396   6.6555 11.98390 9.464037 
1 1 1    1    5   14 o   20.488   5.3655   2.6791   2.3910   2.6339   3.5270   2.7175   3.2525   20.654   7.7234   20.321   7.4500 0.3331203 10.73099 
1 1 1    1    5   15 o   99.400   3.8055   80.792   6.1474   85.327   9.4952   77.519   8.0662  101.766   5.6828   97.034   5.0629 4.731682 7.611012 
1 1 1    1    5   16 o   87.594   5.5214   63.352   7.9407   0.0000   0.0000   63.352   7.9407  ?   ?    87.594   5.5214      ?      ? 
1 1 1    1    5   17 o  149.957   3.2752  184.145   7.9127  192.336   12.576  178.778   10.180  152.635   5.0182  147.279   4.2100 5.355698 6.550302 
1 1 1    1    5   18 o  272.008   5.0701  615.464   22.612  639.586   31.603  590.163   32.366  277.580   6.9342  266.436   7.3987 11.14362 10.14025 
1 1 1    1    5   19 o  150.292   3.5203  187.415   8.6559  184.284   12.729  190.108   11.806  149.058   5.2011  151.525   4.7454 -2.466919 7.040595 
1 1 1    1    5   20 o  192.251   3.5576  306.727   11.089  303.541   14.544  311.152   17.138  191.247   4.6318  193.255   5.4012 -2.007538 7.115222 
1 1 1    1    5   21 o   50.260   4.7061   21.292   3.8737   23.345   5.5510   19.343   5.4082   52.667   6.4193   47.852   6.8835 4.815189 9.412241 
1 1 1    1    5   22 o  114.982   5.8146  101.244   7.8676   96.275   8.4659  132.725   21.308  107.447   4.7989  122.517   10.593 -15.06984 11.62918 
1 1 1    1    5   23 o  135.421   3.9898  151.891   8.4675  145.681   10.424  163.936   14.518  131.914   4.8130  138.929   6.3647 -7.014984 7.979588 
1 1 1    1    5   24 o  187.597   5.6657  295.760   17.451   0.0000   0.0000  295.760   17.451  ?   ?   187.597   5.6657      ?      ? 
1 1 1    1    6    0 o  514.839   10.063  2218.19   83.821  2309.34  110.934  2096.89  127.963  527.838   12.800  501.840   15.530 25.99777 20.12561 
1 1 1    1    6    1 o   91.508   4.3654   68.877   6.1520   68.853   7.4975   68.926   10.763   91.517   4.9897   91.498   7.1645 0.1909637E-01 8.730804 
1 1 1    1    6    2 o  215.530   4.0140  382.105   14.202  382.866   20.288  381.374   19.886  215.736   5.7277  215.324   5.6250 0.4127655 8.027947 
1 1 1    1    6    3 o  107.401   5.4090   88.446   7.2954  106.045   18.030   85.001   7.9777  113.156   9.7046  101.646   4.7802 11.50967 10.81799 
1 1 1    1    6    4 o  254.809   4.8835  535.515   20.425  539.766   28.634  531.112   29.145  255.854   6.8163  253.765   6.9950 2.088974 9.766911 
1 1 1    1    6    5 f  141.607   3.7829  164.340   8.7050  173.258   13.446  157.904   11.422  144.848   5.6537  138.365   5.0277 6.482086 7.565896 
1 1 1    1    6    6 o  186.184   3.5306  288.027   10.438  275.836   16.893  295.556   13.276  182.878   5.6260  189.489   4.2672 -6.610825 7.061177 
1 1 1    1    6    7 o   92.297   5.0460   62.001   5.6605   84.028   14.958   58.320   6.1153  100.452   9.0693   84.142   4.4266 16.31057 10.09195 
1 1 1    1    6    8 o  231.452   4.7632  442.913   18.037  451.658   24.639  432.817   26.475  233.977   6.4138  228.928   7.0437 5.048889 9.526307 
1 1 1    1    6    9 o  116.553   3.5951  111.085   6.7806  115.727   10.617  107.888   8.8119  118.577   5.4533  114.530   4.6861 4.047333 7.190126 
1 1 1    1    6   10 o  225.492   4.2516  416.682   15.624  433.902   23.779  403.601   20.725  229.540   6.3096  221.444   5.7003 8.095734 8.503238 
1 1 1    1    6   11 o  243.260   4.6253  484.500   18.392  516.297   27.620  459.166   24.653  250.369   6.7189  236.151   6.3584 14.21767 9.250565 
1 1 1    1    6   12 f  479.975   12.287  1858.54   75.940  1811.73   83.974  2068.61  177.912  467.522   10.940  492.430   22.005 -24.90799 24.57440 
1 1 1    1    6   13 o  341.434   6.2051  963.298   34.772  997.047   49.314  929.929   49.037  347.414   8.6454  335.454   8.9033 11.96039 12.41012 
1 1 1    1    6   14 o  400.119   7.5940  1331.13   49.863  1366.99   70.136  1294.47   70.905  405.665   10.530  394.572   10.945 11.09338 15.18792 
1 1 1    1    6   15 o  134.183   3.4513  148.110   7.5764  150.416   11.236  146.187   10.260  135.123   5.0645  133.243   4.6899 1.879501 6.902499 
1 1 1    1    6   16 o  152.323   3.0699  191.125   7.6775  190.150   10.829  192.110   10.887  151.933   4.3411  152.714   4.3418 -0.7810364 6.139764 
1 1 1    1    6   17 o  190.324   6.6403  280.233   15.389  269.872   16.710  338.073   39.482  180.714   5.6318  199.935   12.027 -19.22089 13.28053 
1 1 1    1    6   18 o  280.891   5.3664  658.346   24.658  645.505   33.332  673.869   36.646  278.060   7.3010  283.722   7.8668 -5.662201 10.73273 
1 1 1    1    6   19 o   62.812   5.2571   32.346   5.0184   30.807   5.9881   35.977   9.1986   60.685   6.0099   64.939   8.6273 -4.254543 10.51425 
1 1 1    1    6   20 o   31.133   5.7447   8.5466   3.0293   10.826   4.2634   6.2220   4.3051   35.138   7.6102   27.128   8.6075 8.010201 11.48935 
1 1 1    1    6   21 o  162.204   3.2449  218.479   8.5488  215.877   11.264  222.014   13.129  161.221   4.2554  163.188   4.8999 -1.967789 6.489776 
1 1 1    1    6   22 o   54.475   6.8228   29.347   5.4775   17.221   8.8068   36.997   6.9952   42.830   12.028   66.119   6.4437 -23.28881 13.64566 
1 1 1    1    6   23 o   25.125   10.731   1.1638   7.8360   1.1638   7.8360   0.0000   0.0000   25.125   10.731  ?   ?       ?      ? 
1 1 1    1    6   24 o   40.324   8.1559   14.607   5.2142   14.607   5.2142   0.0000   0.0000   40.324   8.1559  ?   ?       ?      ? 
1 1 1    1    7    0 o  107.605   3.5525   95.273   6.2763   94.917   8.8669   95.632   8.8851  107.403   5.0283  107.807   5.0197 -0.4041748 7.104960 
1 1 1    1    7    1 o  164.478   5.0047  213.881   10.173  209.310   11.119  237.387   25.214  159.545   4.2446  169.411   9.0649 -9.866959 10.00941 
1 1 1    1    7    2 o  117.027   3.5355  112.698   6.7910  111.961   9.4713  113.477   9.7421  116.636   4.9458  117.417   5.0534 -0.7804794 7.070927 
1 1 1    1    7    3 o  133.816   3.3112  147.574   7.2750  147.267   10.298  147.879   10.279  133.676   4.6919  133.955   4.6737 -0.2793884 6.622478 
1 1 1    1    7    4 o  145.058   3.8397  173.339   9.1129  174.198   13.477  172.615   12.370  145.366   5.6465  144.749   5.2047 0.6165924 7.679339 
1 1 1    1    7    5 o   58.514   5.0876   26.824   4.7194   22.832   5.8199   34.491   8.0649   52.531   6.7477   64.496   7.6160 -11.96503 10.17524 
1 1 1    1    7    6 o  204.219   4.1697  344.965   13.881  340.444   20.843  348.569   18.608  202.937   6.2554  205.502   5.5150 -2.565735 8.339422 
1 1 1    1    7    7 o  142.887   5.6723  148.499   7.5104  195.368   27.063  144.588   7.8175  153.167   10.761  132.606   3.5906 20.56120 11.34460 
1 1 1    1    7    8 o  134.631   6.1490  149.370   13.592   0.0000   0.0000  149.370   13.592  ?   ?   134.631   6.1490      ?      ? 
1 1 1    1    7    9 o  105.223   3.5843   91.029   6.1812   92.323   9.0455   89.894   8.4662  105.918   5.2014  104.529   4.9331 1.389702 7.168674 
1 1 1    1    7   10 o  182.965   3.4462  275.096   10.347  279.340   14.924  271.168   14.358  184.320   4.9314  181.610   4.8152 2.709290 6.892435 
1 1 1    1    7   11 o  103.398   3.4723   87.322   5.8261   84.204   7.6170   91.716   9.0442  101.201   4.5842  105.595   5.2166 -4.393951 6.944633 
1 1 1    1    7   12 o  310.498   6.4475  790.534   31.941  824.250   52.165  770.311   40.401  315.513   10.070  305.483   8.0549 10.02902 12.89509 
1 1 1    1    7   13 o  193.458   3.6044  307.982   11.401  308.716   16.919  307.371   15.432  193.646   5.3213  193.269   4.8631 0.3771973 7.208735 
1 1 1    1    7   14 o   83.211   4.7456   57.852   6.3069   60.513   8.1426   53.862   9.9714   85.689   5.7877   80.734   7.5224 4.954346 9.491271 
1 1 1    1    7   15 f   66.065   4.9166   33.812   4.9340   42.396   9.2726   30.422   5.8275   71.448   7.9045   60.682   5.8490 10.76670 9.833195 
1 1 1    1    7   17 o   71.638   4.1281   41.988   4.8209   38.605   6.3700   46.524   7.3756   68.315   5.6792   74.962   5.9926 -6.647926 8.256217 
1 1 1    1    7   18 o  108.486   4.1685   96.529   7.3630   88.367   9.6796  107.738   11.343  103.154   5.7152  113.817   6.0698 -10.66308 8.337036 
1 1 1    1    7   19 o  109.421   3.8664   99.311   6.9187  101.631   10.301   97.404   9.3383  110.531   5.6765  108.310   5.2512 2.220345 7.732882 
1 1 1    1    7   20 o   94.950   3.9904   74.527   6.1620   70.699   8.0923   79.810   9.5064   92.148   5.3487   97.751   5.9232 -5.602890 7.980752 
1 1 1    1    7   21 o   72.945   5.4611   40.814   5.6277   37.044   6.3664   54.291   12.037   66.519   5.8292   79.371   9.2366 -12.85236 10.92217 
1 1 1    1    7   22 o   91.654   4.0850   68.082   5.9207   80.074   10.102   61.807   7.3074   97.367   6.3190   85.940   5.1788 11.42721 8.170038 
1 1 1    1    7   23 o   93.532   4.9502   73.168   7.0114   79.550   12.850   70.463   8.3665   95.659   8.1816   91.404   5.5750 4.255676 9.900444 
1 1 1    1    8    0 o  103.792   4.4541   88.627   7.0980   88.122   8.6161   89.691   12.521  103.430   5.0738  104.154   7.3221 -0.7240601 8.908176 
1 1 1    1    8    1 o   93.085   3.5854   71.337   5.4765   72.303   7.9018   70.443   7.5971   93.688   5.1369   92.483   5.0032 1.204781 7.170773 
1 1 1    1    8    2 o  251.977   7.3398  508.984   26.202  568.432   53.962  490.643   29.973  260.391   12.622  243.562   7.4952 16.82881 14.67953 
1 1 1    1    8    3 o   66.763   7.1979   36.921   7.8901   0.0000   0.0000   36.921   7.8901  ?   ?    66.763   7.1979      ?      ? 
1 1 1    1    8    4 o   64.795   5.0552   32.567   5.1135   28.212   6.1805   42.018   9.1041   58.415   6.4441   71.174   7.7908 -12.75840 10.11049 
1 1 1    1    8    5 f  160.585   4.7183  213.471   12.000  212.914   15.094  214.428   19.784  160.496   5.7279  160.675   7.4995 -0.1793213 9.436683 
1 1 1    1    8    6 o  170.576   4.6117  220.471   10.747  206.369   12.026  276.406   23.950  158.349   4.6255  182.802   7.9798 -24.45250 9.223468 
1 1 1    1    8    7 o  135.529   3.5112  150.963   7.8133   0.0000   0.0000  150.963   7.8133  ?   ?   135.529   3.5112      ?      ? 
1 1 1    1    8    8 o   60.256   5.2064   30.077   5.1273   27.167   7.3229   32.876   7.1813   57.368   7.7746   63.144   6.9268 -5.776073 10.41279 
1 1 1    1    8    9 o   72.808   5.1058   35.705   4.7406   57.394   12.162   31.820   5.1477   83.408   8.8813   62.208   5.0400 21.19934 10.21169 
1 1 1    1    8   10 o  191.386   5.2884  294.833   12.891  313.093   30.431  290.840   14.230  194.686   9.5203  188.086   4.6081 6.599915 10.57687 
1 1 1    1    8   11 f  302.191   6.0865  753.651   29.759  751.224   38.882  757.081   46.237  301.755   7.8479  302.626   9.3056 -0.8707275 12.17308 
1 1 1    1    8   12 o  195.349   4.4182  310.278   13.958  292.439   18.024  337.012   22.064  188.467   5.8246  202.232   6.6450 -13.76535 8.836393 
1 1 1    1    8   13 o  406.484   6.7822  1373.47   45.018  1399.65   60.930  1342.00   66.807  410.999   9.0292  401.970   10.123 9.029724 13.56435 
1 1 1    1    8   14 o  149.055   3.7419  175.421   7.8446  198.266   16.401  168.645   8.9326  154.934   6.4475  143.176   3.7999 11.75702 7.483893 
1 1 1    1    8   15 o   82.668   3.9334   56.414   5.3386   55.988   7.5089   56.850   7.5916   82.353   5.5534   82.983   5.5719 -0.6302185 7.866816 
1 1 1    1    8   16 o  243.210   7.1505  466.986   21.894  451.759   24.007  542.235   53.367  233.651   6.2579  252.769   12.859 -19.11783 14.30097 
1 1 1    1    8   17 o   78.495   4.0000   49.774   5.0613   57.757   8.1539   44.770   6.4554   83.447   5.9514   73.542   5.3462 9.905296 8.000056 
1 1 1    1    8   18 o  134.613   4.0542  151.671   8.8914  145.782   13.274  156.463   11.975  132.089   6.1207  137.136   5.3183 -5.047333 8.108446 
1 1 1    1    8   19 o   26.269   5.4379   5.3111   2.6161   2.6277   3.3979   9.2165   4.0993   20.176   7.5737   32.363   7.8053 -12.18663 10.87581 
1 1 1    1    8   20 o   81.864   4.0310   55.215   5.3320   51.294   6.8589   61.205   8.4767   78.353   5.3317   85.374   6.0473 -7.021866 8.062017 
1 1 1    1    8   21 o   59.484   6.3705   29.860   6.2218   29.860   6.2218   0.0000   0.0000   59.484   6.3705  ?   ?       ?      ? 
1 1 1    1    8   22 o  137.580   3.2133  156.591   7.0280  152.270   8.8387  164.020   11.589  135.297   3.9789  139.863   5.0468 -4.566254 6.426666 
1 1 1    1    8   23 o   35.052   7.4720   11.855   4.5833   6.0133   9.4256   13.663   5.2451   31.022   12.344   39.082   8.4225 -8.059490 14.94404 
1 1 1    1    9    0 o  135.731   3.3043  148.534   6.7886  143.618   8.0894  160.240   12.483  132.108   3.7295  139.353   5.4558 -7.245255 6.608691 
1 1 1    1    9    1 o  157.133   3.6254  198.976   8.6133  215.559   15.882  192.066   10.252  161.533   5.9882  152.733   4.0883 8.800049 7.250709 
1 1 1    1    9    2 o  100.806   3.6156   83.763   5.9754   82.202   8.1992   85.531   8.7266   99.817   5.0030  101.796   5.2213 -1.978783 7.231279 
1 1 1    1    9    3 o  211.646   4.4356  370.741   14.832  371.646   18.616  369.169   24.544  212.210   5.3429  211.082   7.0819 1.128067 8.871300 
1 1 1    1    9    4 o  191.311   4.6880  302.083   14.140  302.203   17.689  301.871   23.536  191.503   5.6257  191.119   7.5006 0.3842621 9.375925 
1 1 1    1    9    5 o  210.232   5.5377  364.287   19.115  364.287   19.115   0.0000   0.0000  210.232   5.5377  ?   ?       ?      ? 
1 1 1    1    9    6 o   66.388   4.7390   35.292   5.0760   41.962   8.1591   31.080   6.4834   71.352   6.9647   61.425   6.4286 9.926159 9.478046 
1 1 1    1    9    7 o  232.622   4.7198  445.056   18.027   0.0000   0.0000  445.056   18.027  ?   ?   232.622   4.7198      ?      ? 
1 1 1    1    9    8 o   92.930   5.0604   71.090   7.7179   68.302   10.793   74.006   11.040   91.064   7.2189   94.796   7.0934 -3.731590 10.12071 
1 1 1    1    9    9 f  275.551   5.6026  624.667   25.347   0.0000   0.0000  624.667   25.347  ?   ?   275.551   5.6026      ?      ? 
1 1 1    1    9   10 o  244.488   7.2195  463.871   16.819  534.178   56.969  457.157   17.604  253.189   13.704  235.787   4.5473 17.40221 14.43904 
1 1 1    1    9   11 o  255.855   4.7222  539.867   18.307  538.199   32.975  540.609   22.010  255.385   7.8641  256.325   5.2299 -0.9396362 9.444408 
1 1 1    1    9   12 f   80.843   3.7850   53.442   4.9942   50.622   6.6450   57.104   7.5710   78.418   5.1611   83.269   5.5377 -4.851448 7.569905 
1 1 1    1    9   13 o  295.920   5.2075  723.331   25.195  723.349   37.378  723.317   34.108  295.840   7.6953  296.000   7.0182 -0.1607666 10.41505 
1 1 1    1    9   14 o   24.077   3.7076   0.9178   2.2171  -6.3887   2.8491   12.135   3.5302   9.8190   4.8502   38.334   5.6089 -28.51539 7.415104 
1 1 1    1    9   15 o  204.349   3.8449  343.694   12.692  337.514   16.465  352.743   19.924  202.207   4.9595  206.490   5.8767 -4.282593 7.689724 
1 1 1    1    9   16 o   64.826   4.1033   34.766   4.3671   35.262   6.1871   34.274   6.1649   65.289   5.7718   64.362   5.8339 0.9267578 8.206551 
1 1 1    1    9   17 f  134.395   4.6971  149.534   9.5392  153.366   17.361  147.876   11.417  135.220   7.8198  133.571   5.2060 1.648483 9.394199 
1 1 1    1    9   18 f   89.833   5.0104   68.625   6.9293   64.586   11.906   70.694   8.5211   87.468   8.2905   92.198   5.6291 -4.729881 10.02090 
1 1 1    1    9   19 o   58.101   4.3359   28.160   4.1315   26.734   5.6863   29.754   6.0130   56.548   6.1245   59.653   6.1393 -3.105267 8.671862 
1 1 1    1    9   20 o   27.848   7.9016   6.7795   3.7802   6.7795   3.7802   0.0000   0.0000   27.848   7.9016  ?   ?       ?      ? 
1 1 1    1    9   21 o   65.972   8.6969   37.691   9.4202   0.0000   0.0000   37.691   9.4202  ?   ?    65.972   8.6969      ?      ? 
1 1 1    1    9   22 o   66.096   4.9922   36.913   5.2557   38.712   8.6160   35.846   6.6325   67.085   7.8225   65.107   6.2046 1.977104 9.984379 
1 1 1    1    9   23 f   68.441   4.4952   39.969   5.0509   40.228   7.1186   39.706   7.1677   68.682   6.3126   68.199   6.4013 0.4835129 8.990307 
1 1 1    1   10    0 o  150.501   4.3990  184.960   9.6035  190.827   18.758  182.875   11.180  151.938   7.5193  149.063   4.5680 2.875732 8.798097 
1 1 1    1   10    1 o  101.791   5.3545   74.480   6.2831  102.500   17.783   70.483   6.7163  111.042   9.7541   92.539   4.4204 18.50268 10.70904 
1 1 1    1   10    2 o  194.424   3.7837  307.146   11.065  322.348   20.444  300.848   13.160  197.637   6.3003  191.212   4.1917 6.425903 7.567303 
1 1 1    1   10    3 o  387.108   6.1114  1238.64   38.830  1262.20   55.792  1216.52   54.076  390.657   8.6984  383.559   8.5868 7.097809 12.22273 
1 1 1    1   10    4 o  243.682   4.8094  475.384   17.109  519.948   33.542  459.713   19.891  250.980   8.1398  236.384   5.1250 14.59602 9.618823 
1 1 1    1   10    5 o  341.641   5.7937  956.182   31.662  998.414   51.375  930.319   40.204  347.458   9.0056  335.824   7.2916 11.63361 11.58741 
1 1 1    1   10    6 o  292.317   5.3983  697.463   25.402  737.951   40.584  671.383   32.572  299.125   8.2634  285.508   6.9484 13.61682 10.79650 
1 1 1    1   10    7 o  108.818   6.4149   98.451   11.382  106.901   15.693   89.071   16.533  113.825   8.3972  103.812   9.7001 10.01333 12.82981 
1 1 1    1   10    8 o   68.736   5.3095   37.769   5.8910   30.023   7.6552   49.017   9.2248   60.347   7.7261   77.126   7.2848 -16.77888 10.61894 
1 1 1    1   10    9 o  129.099   4.2037  137.479   8.0038  136.598   15.087  137.823   9.4420  128.730   7.1381  129.468   4.4418 -0.7379761 8.407303 
1 1 1    1   10   10 o  236.642   7.9351  421.348   17.645  520.104   61.652  412.538   18.415  249.349   15.059  223.935   5.0085 25.41408 15.87026 
1 1 1    1   10   11 o   84.553   4.8030   59.651   6.1679   57.150   10.948   60.814   7.4655   83.161   8.0179   85.945   5.2905 -2.784050 9.606072 
1 1 1    1   10   12 o  269.439   6.1705  588.830   20.786  620.119   50.089  582.321   22.845  272.950   11.177  265.929   5.2323 7.020477 12.34102 
1 1 1    1   10   13 o  203.273   5.4102  336.135   14.031  353.868   32.923  332.200   15.510  205.800   9.7435  200.747   4.7058 5.053055 10.82036 
1 1 1    1   10   14 o  184.109   3.4949  280.134   10.523  273.264   15.476  286.042   14.351  181.961   5.1802  186.256   4.6928 -4.294479 6.989764 
1 1 1    1   10   15 o  114.514   5.3542  108.378   10.067  108.378   10.067   0.0000   0.0000  114.514   5.3542  ?   ?       ?      ? 
1 1 1    1   10   16 o  226.838   3.9787  426.491   14.752  423.112   19.913  430.603   21.964  225.949   5.3676  227.727   5.8743 -1.778534 7.957310 
1 1 1    1   10   17 f  134.141   3.6835  149.786   8.1044  148.982   11.198  150.669   11.745  133.803   5.0970  134.478   5.3192 -0.6744232 7.367089 
1 1 1    1   10   18 o  152.114   3.8505  191.606   9.3913  186.752   11.983  199.333   15.119  149.874   4.8698  154.354   5.9658 -4.480255 7.701056 
1 1 1    1   10   19 o  107.617   5.0181   96.485   8.0817   94.218   9.5829  102.071   15.040  106.124   5.4997  109.110   8.3952 -2.985970 10.03625 
1 1 1    1   10   20 o   69.853   4.3404   39.563   4.8799   49.593   7.9052   33.387   6.2028   76.701   6.2773   63.006   5.9961 13.69569 8.680872 
1 1 1    1   10   21 o   68.088   4.3899   39.148   4.9017   41.033   7.1496   37.476   6.7332   69.616   6.2551   66.560   6.1612 3.055893 8.779872 
1 1 1    1   10   22 o   93.532   4.0595   73.799   6.2277   73.093   8.5984   74.578   9.0321   93.113   5.6243   93.952   5.8553 -0.8384781 8.118919 
1 1 1    1   11    0 o  244.422   4.2046  490.685   16.670  500.777   25.764  483.418   21.863  246.519   6.3655  242.325   5.4950 4.194382 8.409163 
1 1 1    1   11    1 o  163.129   4.4566  219.161   11.220  219.572   19.550  218.960   13.701  163.140   7.2988  163.117   5.1158 0.2258301E-01 8.913127 
1 1 1    1   11    2 o   90.914   3.7601   67.980   5.6110   65.935   7.8305   70.137   8.0440   89.510   5.3282   92.319   5.3069 -2.809250 7.520195 
1 1 1    1   11    3 o  206.763   3.7426  351.798   12.691  349.613   18.357  353.799   17.565  206.137   5.4239  207.389   5.1584 -1.252609 7.485198 
1 1 1    1   11    4 o  221.623   6.1217  388.393   18.029  377.258   20.107  434.063   40.721  214.149   5.7187  229.097   10.826 -14.94772 12.24332 
1 1 1    1   11    5 o  166.270   3.7682  224.029   9.8590  239.083   16.741  216.036   12.199  170.439   5.9824  162.101   4.5834 8.338150 7.536376 
1 1 1    1   11    6 o  182.379   5.9871  272.020   13.932  278.228   32.505  270.623   15.420  183.362   10.797  181.396   5.1773 1.965790 11.97429 
1 1 1    1   11    7 o  354.981   6.1107  1041.76   35.559  1018.70   51.417  1062.89   49.229  351.144   8.9184  358.819   8.3562 -7.674500 12.22142 
1 1 1    1   11    8 o   52.743   5.4020   24.449   3.9610   20.889   7.4590   25.846   4.6746   49.435   9.5354   56.050   5.0796 -6.615074 10.80398 
1 1 1    1   11    9 o  316.130   7.8783  802.054   31.249  871.886   75.500  787.618   34.327  323.117   14.231  309.142   6.7631 13.97412 15.75670 
1 1 1    1   11   10 o  162.106   5.6559  201.871   9.4352  237.544   29.472  197.797   9.9593  169.113   10.614  155.099   3.9109 14.01425 11.31180 
1 1 1    1   11   11 o  134.195   5.4887  148.333   12.093   0.0000   0.0000  148.333   12.093  ?   ?   134.195   5.4887      ?      ? 
1 1 1    1   11   12 o   25.452   5.6592   5.5375   3.1546  -6.8335   6.9781   8.7151   3.5366   19.071   8.9249   31.833   6.9606 -12.76167 11.31830 
1 1 1    1   11   13 f  152.691   5.0575  190.336   10.760  198.766   22.368  187.797   12.274  154.480   8.8188  150.901   4.9540 3.578796 10.11499 
1 1 1    1   11   14 o  290.167   6.6691  690.049   25.941  729.284   56.975  679.789   29.136  293.736   11.814  286.598   6.1919 7.137939 13.33818 
1 1 1    1   11   15 o  111.966   4.5654  105.258   8.2461   97.141   12.613  111.317   10.898  108.016   7.1122  115.915   5.7260 -7.899078 9.130712 
1 1 1    1   11   16 o   44.345   5.0045   16.162   3.5833   18.077   5.7171   14.923   4.5988   46.417   7.5018   42.273   6.6258 4.143494 10.00891 
1 1 1    1   11   17 o  131.936   3.6264  144.663   7.8543  145.526   11.225  143.834   10.994  132.309   5.1672  131.562   5.0896 0.7472229 7.252877 
1 1 1    1   11   18 o   80.625   4.0553   53.918   5.3449   50.639   7.1632   58.037   8.0282   77.909   5.5999   83.341   5.8671 -5.431908 8.110623 
1 1 1    1   11   19 o   91.140   6.0346   70.221   8.9714   63.423   11.893   79.198   13.666   86.138   8.4093   96.142   8.6574 -10.00393 12.06923 
1 1 1    1   11   20 o   45.690   5.0901   18.028   3.7073   20.568   5.3007   15.596   5.1869   49.298   6.5488   42.082   7.7942 7.216312 10.18016 
1 1 1    1   11   21 o   60.822   6.3215   32.806   6.0872   38.200   8.6027   27.397   8.6144   66.616   7.8654   55.028   9.8985 11.58789 12.64302 
1 1 1    1   11   22 o  127.209   3.8403  134.461   7.6842  144.232   13.050  129.275   9.5071  130.226   6.1035  124.191   4.6625 6.035561 7.680601 
1 1 1    1   12    0 o  261.366   5.0556  564.986   21.089  553.345   33.899  572.336   26.937  259.048   7.9702  263.684   6.2219 -4.635773 10.11119 
1 1 1    1   12    1 o  253.271   4.5553  523.613   18.368  546.480   30.182  510.162   23.148  257.540   7.1377  249.002   5.6620 8.537537 9.110681 
1 1 1    1   12    2 o  220.826   4.9928  398.858   16.868  409.850   30.074  393.812   20.374  222.886   8.2181  218.765   5.6723 4.121368 9.985579 
1 1 1    1   12    3 o  300.055   4.8725  740.500   23.826  750.291   36.067  732.919   31.736  301.754   7.2797  298.355   6.4786 3.398682 9.745070 
1 1 1    1   12    4 o  236.959   4.6279  456.683   17.412  484.249   28.902  440.978   21.815  242.420   7.2614  231.498   5.7394 10.92233 9.255778 
1 1 1    1   12    5 o  142.226   3.5646  163.699   7.6311  173.147   14.111  159.794   9.0722  145.023   5.9263  139.428   3.9630 5.595261 7.129215 
1 1 1    1   12    6 o  520.734   8.0378  2249.57   68.720  2256.93   97.568  2242.33   96.806  521.567   11.394  519.902   11.341 1.664795 16.07562 
1 1 1    1   12    7 o  157.711   4.4220  202.339   10.668  211.785   19.109  198.062   12.858  160.262   7.2623  155.160   5.0474 5.101440 8.844077 
1 1 1    1   12    8 o  115.259   5.0981  109.218   9.4036  111.424   15.160  107.839   11.989  116.138   7.9503  114.381   6.3839 1.756721 10.19611 
1 1 1    1   12    9 o  205.686   6.6489  333.788   18.809  382.641   40.704  320.524   21.209  214.260   11.571  197.112   6.5534 17.14862 13.29772 
1 1 1    1   12   10 o   95.335   4.7662   71.567   5.8949   80.710   13.775   69.517   6.5223   98.746   8.4964   91.924   4.3215 6.822472 9.532324 
1 1 1    1   12   11 o  241.929   8.1594  486.497   32.410  486.497   32.410   0.0000   0.0000  241.929   8.1594  ?   ?       ?      ? 
1 1 1    1   12   12 o  156.193   4.2833  201.925   10.970  193.085   15.671  210.418   15.361  152.803   6.2463  159.583   5.8625 -6.780151 8.566550 
1 1 1    1   12   13 o  138.564   4.4198  159.836   9.4190  156.152   16.408  161.646   11.503  137.167   7.2857  139.960   5.0058 -2.793869 8.839625 
1 1 1    1   12   14 o   86.744   6.0125   55.260   7.3627   78.660   15.978   48.953   8.2959   96.678   10.066   76.809   6.5783 19.86895 12.02509 
1 1 1    1   12   15 o   20.948   9.3142  -2.0706   6.4320  -2.0706   6.4320   0.0000   0.0000   20.948   9.3142  ?   ?       ?      ? 
1 1 1    1   12   16 o  106.348   7.8516   95.218   13.710   0.0000   0.0000   95.218   13.710  ?   ?   106.348   7.8516      ?      ? 
1 1 1    1   12   17 o   68.583   5.7174   41.926   6.0559   32.005   9.6030   48.476   7.8032   61.058   9.5791   76.108   6.2446 -15.05007 11.43479 
1 1 1    1   12   18 o  166.965   3.7170  232.856   10.189  232.190   14.324  233.538   14.497  166.737   5.2324  167.193   5.2809 -0.4567261 7.434073 
1 1 1    1   12   19 o   91.013   4.1270   68.847   6.1045   63.993   7.9814   75.689   9.4759   87.296   5.5686   94.730   6.0925 -7.433952 8.253973 
1 1 1    1   12   20 o   84.337   5.8801   60.144   8.1421   0.0000   0.0000   60.144   8.1421  ?   ?    84.337   5.8801      ?      ? 
1 1 1    1   12   21 o   38.884   6.6560   12.826   3.8364   11.727   4.4752   15.871   7.4515   36.356   7.7347   41.412   10.834 -5.055767 13.31209 
1 1 1    1   13    0 o   50.657   5.7560   21.122   4.7873   0.0000   0.0000   21.122   4.7873  ?   ?    50.657   5.7560      ?      ? 
1 1 1    1   13    1 o   97.643   3.8082   78.288   6.0658   79.872   9.1522   77.047   8.1005   98.511   5.6585   96.776   5.0981 1.734337 7.616389 
1 1 1    1   13    2 o  105.037   3.8647   90.640   6.6582   87.583   9.1673   94.054   9.6864  103.168   5.4120  106.907   5.5185 -3.738403 7.729384 
1 1 1    1   13    3 o  237.624   5.6255  465.787   21.889  468.049   32.182  463.840   29.861  238.117   8.2316  237.130   7.6697 0.9869843 11.25091 
1 1 1    1   13    4 o  256.551   4.6481  535.735   18.518  562.535   32.231  522.531   22.624  261.136   7.5175  251.967   5.4688 9.169006 9.296218 
1 1 1    1   13    5 o  302.946   6.0156  761.798   29.481  734.523   45.323  781.803   38.815  298.053   9.2615  307.840   7.6795 -9.786438 12.03125 
1 1 1    1   13    6 o  159.486   4.1741  204.390   9.6303  220.430   19.093  198.917   11.153  163.456   7.1144  155.516   4.3679 7.940094 8.348255 
1 1 1    1   13    7 o  222.861   4.7775  396.175   14.776  435.292   31.295  384.953   16.763  229.432   8.3077  216.290   4.7202 13.14172 9.555031 
1 1 1    1   13    8 o  185.303   3.8014  282.453   11.532  277.983   15.670  287.734   17.033  183.727   5.1948  186.880   5.5513 -3.152939 7.602818 
1 1 1    1   13    9 o  170.627   5.3411  237.259   13.487  249.884   25.621  232.420   15.863  173.412   8.9987  167.842   5.7563 5.570160 10.68225 
1 1 1    1   13   10 o  222.499   5.1617  408.438   18.856   0.0000   0.0000  408.438   18.856  ?   ?   222.499   5.1617      ?      ? 
1 1 1    1   13   11 o  157.488   6.1344  185.370   8.7171  233.930   31.964  181.469   9.0606  166.506   11.692  148.469   3.7169 18.03668 12.26881 
1 1 1    1   13   12 o   39.703   6.5781   13.261   3.6269   13.366   8.0176   13.235   4.0668   39.419   11.607   39.986   6.1944 -0.5676842 13.15613 
1 1 1    1   13   13 o  183.032   5.9339  264.916   11.566  300.360   34.317  260.373   12.285  188.370   11.096  177.694   4.2108 10.67647 11.86781 
1 1 1    1   13   14 o  109.567   5.6572   97.000   9.2711  110.212   17.568   91.900   10.915  114.081   9.3794  105.052   6.3280 9.028908 11.31445 
1 1 1    1   13   15 o  212.679   5.5130  376.027   19.251   0.0000   0.0000  376.027   19.251  ?   ?   212.679   5.5130      ?      ? 
1 1 1    1   13   16 f   93.974   8.7067   75.385   13.434   75.385   13.434   0.0000   0.0000   93.974   8.7067  ?   ?       ?      ? 
1 1 1    1   13   17 o   74.198   5.5797   46.683   5.9558   47.730   11.686   46.316   6.9223   74.057   9.6106   74.338   5.6715 -0.2810211 11.15933 
1 1 1    1   13   18 o   97.861   5.9834   82.505   9.4918   82.200   14.588   82.728   12.499   97.330   9.1290   98.392   7.7373 -1.062309 11.96679 
1 1 1    1   13   19 o   81.141   5.9574   51.742   6.3304   66.316   14.898   48.530   6.9932   86.304   10.514   75.979   5.6059 10.32465 11.91475 
1 1 1    1   13   20 o   55.594   6.5281   26.372   5.9588   0.0000   0.0000   26.372   5.9588  ?   ?    55.594   6.5281      ?      ? 
1 1 1    1   14    0 o  190.492   3.8885  293.945   11.456  285.049   13.921  312.607   20.163  186.175   4.5543  194.810   6.3039 -8.634689 7.776945 
1 1 1    1   14    1 o  310.016   5.0495  789.414   25.427  772.182   33.428  813.071   39.168  306.108   6.6513  313.925   7.5993 -7.816925 10.09891 
1 1 1    1   14    2 o   96.243   3.9561   72.587   5.7684   85.798   10.789   67.299   6.8259  102.034   6.4404   90.452   4.5962 11.58120 7.912261 
1 1 1    1   14    3 o  160.970   3.6513  211.236   9.1451  219.680   15.820  206.997   11.208  163.297   5.9004  158.643   4.3028 4.653610 7.302618 
1 1 1    1   14    4 o  347.730   6.7631  1000.85   37.199  1006.31   61.526  997.703   46.701  348.043   10.767  347.417   8.1872 0.6250610 13.52613 
1 1 1    1   14    5 o   98.239   4.3754   75.843   6.4427   88.754   12.260   70.918   7.5727  103.666   7.2030   92.812   4.9694 10.85438 8.750883 
1 1 1    1   14    6 o  160.284   4.1920  210.779   11.006  194.392   15.008  229.850   16.190  153.572   5.9520  166.997   5.9046 -13.42490 8.383986 
1 1 1    1   14    7 o   84.033   5.2249   59.312   7.0950   50.848   10.479   66.478   9.6414   78.343   8.1463   89.723   6.5448 -11.38009 10.44976 
1 1 1    1   14    8 o  136.572   5.1483  153.882   11.544   0.0000   0.0000  153.882   11.544  ?   ?   136.572   5.1483      ?      ? 
1 1 1    1   14    9 o  211.538   5.6754  363.257   16.302  386.819   35.296  356.868   18.380  215.127   9.9929  207.950   5.3834 7.176651 11.35075 
1 1 1    1   14   10 o   67.504   5.4439   34.555   4.7851   43.641   11.391   32.609   5.2729   72.167   9.6139   62.841   5.1105 9.326084 10.88785 
1 1 1    1   14   11 o   51.272   5.9400   12.556   3.4455   40.187   11.024   9.5651   3.6273   69.192   9.7042   33.352   6.8531 35.83964 11.88010 
1 1 1    1   14   12 o  132.257   5.6471  138.383   9.3575  159.068   22.905  134.239   10.252  137.095   10.176  127.419   4.9005 9.676598 11.29429 
1 1 1    1   14   13 o  170.731   5.4280  234.266   11.991  261.598   27.954  228.103   13.275  175.495   9.7016  165.967   4.8715 9.527802 10.85596 
1 1 1    1   14   14 o  145.175   5.2359  174.008   10.478  182.420   22.083  171.564   11.904  146.539   9.1784  143.811   5.0414 2.728424 10.47180 
1 1 1    1   14   15 o   87.448   5.0262   66.051   6.8200   59.132   11.356   69.955   8.5295   83.363   8.2970   91.533   5.6755 -8.169716 10.05242 
1 1 1    1   14   16 o  133.724   5.2162  148.832   9.5863  157.623   20.293  146.307   10.876  135.003   9.1553  132.446   5.0016 2.556168 10.43238 
1 1 1    1   14   17 o   41.440   7.1694   14.899   4.1932   15.586   9.3042   14.723   4.6972   41.153   12.593   41.727   6.8562 -0.5742302 14.33888 
1 1 1    1   14   18 o   59.874   6.5954   28.794   5.1062   36.992   11.696   26.864   5.6756   63.310   11.683   56.438   6.1249 6.871262 13.19088 
1 1 1    1   14   19 o   82.981   5.8855   56.249   6.4260   65.773   14.715   54.004   7.1431   85.804   10.445   80.158   5.4275 5.646088 11.77094 
1 1 1    1   14   20 o  108.618   4.9527  103.330   8.4925   93.147   13.615  109.815   10.865  103.397   8.0203  113.839   5.8131 -10.44250 9.905377 
1 1 1    1   15    0 o  208.160   3.9337  354.684   12.804  364.774   21.859  349.413   15.799  210.284   6.3313  206.036   4.6702 4.248016 7.867408 
1 1 1    1   15    1 o  297.157   5.2035  727.074   25.271  704.480   33.927  755.231   37.875  292.062   7.0751  302.251   7.6320 -10.18918 10.40700 
1 1 1    1   15    2 o  125.179   5.1787  126.907   9.6712  123.522   11.419  135.497   18.191  122.437   5.6803  127.921   8.6609 -5.484207 10.35749 
1 1 1    1   15    3 o  151.178   3.4952  188.310   8.6276  186.447   12.863  189.834   11.632  150.475   5.2063  151.881   4.6647 -1.406021 6.990348 
1 1 1    1   15    4 o  272.203   5.5021  615.733   24.403  589.597   36.381  637.112   32.904  266.779   8.3058  277.628   7.2185 -10.84879 11.00422 
1 1 1    1   15    5 o  225.319   5.2855  417.226   16.736  427.496   34.205  413.993   19.190  226.587   9.1942  224.051   5.2168 2.535721 10.57106 
1 1 1    1   15    6 f   48.810   6.5790   20.903   4.9533   17.797   8.0291   22.811   6.2937   45.172   10.942   52.448   7.3086 -7.276608 13.15809 
1 1 1    1   15    7 o   60.768   13.149   32.393   12.738   0.0000   0.0000   32.393   12.738  ?   ?    60.768   13.149      ?      ? 
1 1 1    1   15    8 o  195.834   5.5012  316.947   17.688   0.0000   0.0000  316.947   17.688  ?   ?   195.834   5.5012      ?      ? 
1 1 1    1   15    9 o  221.952   7.9571  409.808   28.997   0.0000   0.0000  409.808   28.997  ?   ?   221.952   7.9571      ?      ? 
1 1 1    1   15   10 o  214.969   5.6754  373.345   14.096  401.617   37.562  368.710   15.208  218.472   10.472  211.467   4.3801 7.005127 11.35084 
1 1 1    1   15   11 o   66.281   5.5640   39.085   5.3810   31.526   9.6853   42.460   6.4718   61.011   9.6687   71.551   5.5090 -10.53986 11.12797 
1 1 1    1   15   12 o  128.516   5.0040  136.811   9.2295  142.114   18.305  135.003   10.687  129.511   8.6084  127.521   5.1045 1.989990 10.00807 
1 1 1    1   15   13 o   42.936   6.7312   18.105   4.0570   11.530   8.5773   19.999   4.6046   36.856   12.186   49.016   5.7216 -12.15995 13.46240 
1 1 1    1   15   14 o   85.743   5.2448   61.212   7.3836   0.0000   0.0000   61.212   7.3836  ?   ?    85.743   5.2448      ?      ? 
1 1 1    1   15   15 o   21.125   6.2871   1.5613   2.6633   0.7656   7.5764   1.6734   2.8449   24.687   10.548   17.562   6.8443 7.125126 12.57411 
1 1 1    1   15   16 o   52.759   6.6730   18.406   4.2922   35.649   11.492   15.610   4.6271   62.493   11.628   43.025   6.5500 19.46817 13.34591 
1 1 1    1   15   17 o  155.844   13.534  254.364   24.340  259.185   27.037  233.751   55.901  172.082   9.5695  139.605   25.321 32.47787 27.06872 
1 1 1    1   15   18 o  151.223   4.3589  190.496   10.661  177.971   13.756  209.331   16.869  145.364   5.7637  157.082   6.5407 -11.71761 8.717874 
1 1 1    1   16    0 o  151.574   5.1492  183.975   10.922  178.305   12.432  203.147   22.862  147.008   5.1507  156.140   8.9178 -9.131363 10.29841 
1 1 1    1   16    1 o  141.169   3.9503  156.448   8.2718  146.589   9.6561  183.629   16.033  133.382   4.4092  148.955   6.5558 -15.57274 7.900620 
1 1 1    1   16    2 o  133.009   4.0689  145.245   8.8235  139.045   11.702  153.415   13.433  129.776   5.4921  136.242   6.0050 -6.465759 8.137763 
1 1 1    1   16    3 o   99.774   5.0863   81.768   7.4892   84.190   14.213   80.837   8.8116  100.585   8.6065   98.964   5.4230 1.620789 10.17256 
1 1 1    1   16    4 o  137.223   4.0158  154.111   8.6945  160.432   14.590  150.630   10.827  139.281   6.3802  135.165   4.8786 4.115448 8.031682 
1 1 1    1   16    5 o  306.806   6.0725  767.352   29.212  729.873   35.908  840.695   50.232  296.556   7.3747  317.056   9.6495 -20.49988 12.14492 
1 1 1    1   16    6 o  107.799   4.6865   97.170   8.2026   89.412   12.244  103.488   11.049  103.770   7.1862  111.829   6.0175 -8.058685 9.372907 
1 1 1    1   16    7 o  119.111   5.5779  117.959   10.853  118.904   16.209  117.191   14.612  119.465   8.2640  118.756   7.4940 0.7091522 11.15588 
1 1 1    1   16    8 o   86.855   5.2759   63.249   7.2486   60.662   11.835   64.803   9.1699   85.267   8.4536   88.444   6.3148 -3.177185 10.55176 
1 1 1    1   16    9 o  156.115   4.0999  202.785   10.434  197.041   15.594  207.440   14.039  154.000   6.1672  158.230   5.4040 -4.230621 8.199859 
1 1 1    1   16   10 o   87.516   5.0087   64.895   6.2647   62.149   12.253   65.867   7.2894   85.854   8.6927   89.178   4.9785 -3.323929 10.01742 
1 1 1    1   16   11 o   69.221   5.5072   43.132   5.7573   32.631   9.5230   49.181   7.2277   61.678   9.4038   76.763   5.7347 -15.08436 11.01443 
1 1 1    1   16   12 f  178.316   6.5180  250.371   10.224  299.716   37.716  246.458   10.621  183.975   12.486  172.657   3.7467 11.31796 13.03609 
1 1 1    1   16   13 o  195.062   4.1080  317.666   11.916  317.193   22.138  317.858   14.139  194.280   6.9401  195.844   4.3973 -1.563339 8.215910 
1 1 1    1   16   14 o  143.755   4.7191  175.488   10.263  172.044   18.393  177.046   12.368  141.918   7.8935  145.592   5.1740 -3.674835 9.438123 
1 1 1    1   16   15 o   32.540   7.2425   8.0938   3.3264   10.817   8.9591   7.6583   3.5825   35.627   12.444   29.453   7.4137 6.173925 14.48503 
1 1 1    1   16   16 o   80.818   5.5277   57.130   6.4633   53.392   12.264   58.567   7.6052   78.098   9.5643   83.538   5.5448 -5.439751 11.05532 
1 1 1    1   16   17 o   31.413   12.397   6.5050   9.4329   6.5050   9.4329   0.0000   0.0000   31.413   12.397  ?   ?       ?      ? 
1 1 1    1   16   18 o   35.899   7.9174   11.074   4.2477   11.165   10.846   11.058   4.6165   36.630   13.574   35.167   8.1539 1.462387 15.83481 
1 1 1    1   17    0 o  145.228   3.5825  172.433   8.3596  166.220   10.682  182.249   13.427  141.962   4.5831  148.495   5.5073 -6.533463 7.164906 
1 1 1    1   17    1 o  252.421   8.0558  530.572   33.387   0.0000   0.0000  530.572   33.387  ?   ?   252.421   8.0558      ?      ? 
1 1 1    1   17    2 o  118.154   4.2644  115.823   8.2456  109.711   11.942  121.392   11.399  115.122   6.3180  121.186   5.7290 -6.063499 8.528708 
1 1 1    1   17    3 o  188.752   4.2830  285.121   12.111  272.220   14.287  318.080   22.834  181.672   4.7896  195.832   7.1017 -14.16010 8.565941 
1 1 1    1   17    4 o   95.334   4.4520   75.565   6.9425   69.616   9.9576   81.193   9.6845   91.624   6.6193   99.044   5.9554 -7.420525 8.903994 
1 1 1    1   17    5 o  193.134   4.0160  308.606   12.602  308.142   19.248  308.955   16.673  192.901   6.0774  193.367   5.2516 -0.4663086 8.032049 
1 1 1    1   17    6 o   69.174   6.7292   40.647   7.5432   45.792   10.371   34.868   10.991   74.027   8.5331   64.321   10.407 9.706406 13.45839 
1 1 1    1   17    7 o  107.818   4.9948   97.446   8.3286   95.734   14.359   98.314   10.224  106.797   8.1889  108.840   5.7214 -2.042656 9.989622 
1 1 1    1   17    8 o  160.389   5.6585  213.610   14.901   0.0000   0.0000  213.610   14.901  ?   ?   160.389   5.6585      ?      ? 
1 1 1    1   17    9 o   70.855   9.7353   43.273   11.326   43.273   11.326   0.0000   0.0000   70.855   9.7353  ?   ?       ?      ? 
1 1 1    1   17   10 o   82.309   5.4737   50.784   5.2323   66.636   14.466   48.398   5.6123   88.172   9.9926   76.445   4.4715 11.72675 10.94742 
1 1 1    1   17   11 o  131.628   4.8966  145.688   9.7567  146.324   17.587  145.404   11.727  131.196   8.1644  132.061   5.4084 -0.8650208 9.793289 
1 1 1    1   17   12 o   90.764   5.1184   71.188   7.0113   65.496   12.395   73.866   8.5023   87.481   8.6297   94.046   5.5062 -6.565269 10.23672 
1 1 1    1   17   13 o   81.171   5.3545   55.007   7.1360   0.0000   0.0000   55.007   7.1360  ?   ?    81.171   5.3545      ?      ? 
1 1 1    1   17   14 o   53.820   6.7992   24.497   4.5416   27.848   10.767   23.772   5.0090   54.451   12.330   53.188   5.7359 1.262848 13.59848 
1 1 1    1   17   15 o   37.193   7.4456   8.0519   3.4206   21.556   10.096   6.3007   3.6356   47.594   12.688   26.792   7.7950 20.80164 14.89123 
1 1 1    1   17   16 o   57.513   7.7681   32.182   6.8408   22.488   10.876   38.528   8.7994   48.195   13.306   66.830   8.0195 -18.63499 15.53620 
1 1 1    1   17   17 o  178.091   5.5998  265.223   12.607  286.114   29.839  260.683   13.910  179.579   10.120  176.603   4.7972 2.976105 11.19956 
1 1 1    1   18    0 o  116.339   5.6607  108.270   9.8148  102.299   11.516  124.116   18.761  111.071   6.3151  121.607   9.3965 -10.53661 11.32144 
1 1 1    1   18    1 o  243.283   4.8945  483.284   18.701  463.196   23.066  521.826   31.949  236.436   5.9417  250.130   7.7794 -13.69453 9.788918 
1 1 1    1   18    2 f   35.910   7.8257   12.183   5.9199 -13.7981   14.414   17.455   6.4928   27.031   12.706   44.789   9.1386 -17.75838 15.65131 
1 1 1    1   18    3 o   84.682   6.8884   58.647   7.0888   63.851   17.741   57.658   7.7329   85.993   12.565   83.371   5.6493 2.622627 13.77682 
1 1 1    1   18    4 o  158.236   4.1546  203.060   10.273  192.658   12.570  223.971   17.824  152.532   5.0194  163.939   6.6218 -11.40695 8.309183 
1 1 1    1   18    5 o  119.647   5.4122  118.751   10.632   0.0000   0.0000  118.751   10.632  ?   ?   119.647   5.4122      ?      ? 
1 1 1    1   18    6 f   80.966   4.9838   55.761   6.4305   51.538   10.186   58.560   8.2918   78.146   7.9386   83.785   6.0276 -5.638664 9.967653 
1 1 1    1   18    7 f   47.009   7.0572   18.731   4.8792   20.799   9.3363   17.954   5.7229   47.867   11.924   46.152   7.5524 1.714474 14.11444 
1 1 1    1   18    8 o   70.739   5.8909   42.868   6.3110   41.114   11.217   43.680   7.6337   69.224   9.8694   72.254   6.4348 -3.029800 11.78183 
1 1 1    1   18    9 o  130.155   4.6406  142.634   9.8897  133.025   14.143  151.828   13.834  125.723   6.8516  134.588   6.2605 -8.864853 9.281127 
1 1 1    1   18   10 o   62.503   6.4120   32.221   6.0398   36.601   11.274   30.457   7.1529   64.911   10.578   60.096   7.2494 4.815498 12.82406 
1 1 1    1   18   11 o   99.994   4.7024   86.994   6.9853   78.083   12.598   90.950   8.3939   95.543   8.0306  104.445   4.8948 -8.901932 9.404816 
1 1 1    1   18   12 o   85.357   5.2631   62.342   5.9790   60.949   12.955   62.720   6.7397   83.904   9.4044   86.810   4.7286 -2.906006 10.52625 
1 1 1    1   18   13 o  144.091   3.8723  176.261   8.7944  166.384   14.399  182.137   11.107  140.365   6.2479  147.818   4.5764 -7.453354 7.744637 
1 1 1    1   18   14 o  180.952   5.1144  272.241   10.508  292.255   28.337  269.050   11.315  181.969   9.4847  179.936   3.8299 2.032394 10.22875 
1 1 1    1   18   15 o  123.187   5.5997  124.461   7.8083  141.716   21.374  121.803   8.3880  125.522   10.371  120.851   4.2274 4.670586 11.19943 
1 1 1    1   18   16 o   58.405   7.3822   32.127   5.4122   29.479   12.057   32.795   6.0567   54.594   13.522   62.215   5.9293 -7.621677 14.76450 
1 1 1    1   19    0 o   49.275   7.9785   20.028   5.6749   26.471   11.376   17.893   6.5478   53.548   13.057   45.002   9.1729 8.545753 15.95709 
1 1 1    1   19    1 o   25.694   6.9425   4.2304   3.4726   3.3410   7.9731   4.4386   3.8577   27.608   11.224   23.779   8.1735 3.829239 13.88500 
1 1 1    1   19    2 o   33.146   8.2879   9.6986   4.4985   0.0000   0.0000   9.6986   4.4985  ?   ?    33.146   8.2879      ?      ? 
1 1 1    1   19    3 o   84.391   5.6489   59.338   7.8271   0.0000   0.0000   59.338   7.8271  ?   ?    84.391   5.6489      ?      ? 
1 1 1    1   19    4 o   26.061   10.655   2.5238   7.2352   2.5238   7.2352   0.0000   0.0000   26.061   10.655  ?   ?       ?      ? 
1 1 1    1   19    5 o   48.806   11.168   21.452   8.7556   0.0000   0.0000   21.452   8.7556  ?   ?    48.806   11.168      ?      ? 
1 1 1    1   19    6 o   78.502   10.829   73.989   9.1833   35.524   24.956   80.014   9.8763   59.268   20.765   97.736   6.1546 -38.46871 21.65790 
1 1 1    1   19    7 f   36.862   12.122  -8.9244   3.2415   42.861   33.240  -9.4216   3.2570   64.182   23.767   9.5418   4.7868 54.64037 24.24452 
1 1 1    1   19    8 o   38.869   7.8224   12.705   4.7747   15.873   9.3052   11.572   5.5629   41.728   12.556   36.010   9.3324 5.718449 15.64475 
1 1 1    1   19    9 o   59.565   6.9361   30.634   5.9412   33.085   11.263   29.689   6.9933   59.981   11.857   59.149   7.2011 0.8317184 13.87216 
1 1 1    1   19   10 o   82.195   7.4691   58.548   9.9325   55.731   12.871   62.696   15.617   80.140   9.7820   84.250   11.290 -4.109619 14.93820 
1 1 1    1   19   11 o  112.872   5.5464   94.352   4.9106  128.164   21.087   92.414   5.0494  119.974   10.705  105.770   2.9076 14.20451 11.09275 
1 1 1    1   19   12 o   62.077   5.3302   32.299   5.4327   0.0000   0.0000   32.299   5.4327  ?   ?    62.077   5.3302      ?      ? 
1 1 1    1   19   13 o   29.482   6.2232   9.1113   3.5372  -8.7020   10.075   11.616   3.7776   22.482   10.585   36.481   6.5474 -13.99970 12.44634 
1 1 1    1   19   14 o   22.603   6.0563   3.7949   2.9444 -16.1149   10.395   5.5318   3.0702   20.122   9.7975   25.085   7.1221 -4.963373 12.11261 
1 1 1    1   20    0 o   89.666   4.8858   68.298   7.1001   56.426   10.098   79.905   9.9849   81.679   7.5300   97.652   6.2276 -15.97323 9.771563 
1 1 1    1   20    1 o   38.631   8.5522   13.567   4.6000   5.2883   15.618   14.354   4.8135   36.641   15.376   40.621   7.4933 -3.979946 17.10450 
1 1 1    1   20    2 o   61.180   6.0575   31.312   6.0847   0.0000   0.0000   31.312   6.0847  ?   ?    61.180   6.0575      ?      ? 
1 1 1    1   20    3 o   89.765   7.7334   68.099   11.398   0.0000   0.0000   68.099   11.398  ?   ?    89.765   7.7334      ?      ? 
1 1 1    1   20    4 o   45.350   8.0753   17.204   6.0310   26.819   9.8657   11.467   7.6208   54.502   11.392   36.197   11.449 18.30466 16.15062 
1 1 1    1   20    5 o  113.020   5.2966  106.610   9.8285   0.0000   0.0000  106.610   9.8285  ?   ?   113.020   5.2966      ?      ? 
1 1 1    1   20    7 o   67.114   6.3121   37.839   6.9554   0.0000   0.0000   37.839   6.9554  ?   ?    67.114   6.3121      ?      ? 
1 1 1    1   20    8 o   29.109   7.2881   6.9359   4.4928  -0.8717   9.1548   9.4129   5.1564   25.700   11.282   32.519   9.2291 -6.819281 14.57620 
1 1 1    1   20    9 o   57.518   12.304   31.081   11.268   31.081   11.268   0.0000   0.0000   57.518   12.304  ?   ?       ?      ? 
1 1 1    1   20   10 o   46.218   7.6802   22.363   5.9275   9.4829   10.666   28.119   7.1300   35.103   13.363   57.332   7.5745 -22.22887 15.36031 
1 1 1    1   20   11 o   59.609   7.3541   32.692   4.9537   31.650   12.655   32.880   5.3833   56.672   13.742   62.547   5.2421 -5.875187 14.70817 
1 1 1    1   20   12 o   79.075   6.2733   50.133   5.7765   62.602   15.573   48.144   6.2202   82.440   11.506   75.711   5.0039 6.728752 12.54659 
1 1 1    1   20   13 o   62.382   7.3290   36.796   5.2583   32.835   12.798   37.600   5.7676   57.865   13.685   66.899   5.2510 -9.033966 14.65799 
1 1 1    1   21    0 o   83.561   5.5881   60.738   7.3968   43.036   10.456   78.469   10.465   70.649   9.0144   96.473   6.6068 -25.82367 11.17624 
1 1 1    1   21    1 o   51.776   7.8436   28.830   5.6052   14.879   12.030   32.699   6.3349   41.155   14.417   62.397   6.1835 -21.24193 15.68728 
1 1 1    1   21    2 o   79.921   5.2249   50.249   6.0104   62.471   12.336   46.444   6.8825   85.315   8.8070   74.528   5.6246 10.78680 10.44981 
1 1 1    1   21    3 o  184.678   4.3109  280.192   12.271  269.503   14.849  303.208   21.790  179.866   5.0282  189.491   7.0037 -9.625549 8.621719 
1 1 1    1   21    4 o   41.781   13.040   16.037   9.9204   16.037   9.9204   0.0000   0.0000   41.781   13.040  ?   ?       ?      ? 
1 1 1    1   21    5 o   89.213   5.2120   65.702   6.7758   72.418   13.284   63.340   7.8777   91.494   8.8430   86.932   5.5192 4.561768 10.42402 
1 1 1    1   21    6 o   25.353   6.4853   4.3900   4.1457 -16.4515   10.234   8.4812   4.5344   19.883   9.6901   30.824   8.6219 -10.94107 12.97052 
1 1 1    1   21    7 o   96.421   5.3639   67.816   6.3687   98.879   16.702   62.531   6.8892  106.296   9.5698   86.546   4.8482 19.75006 10.72785 
1 1 1    1   21    8 o   67.417   6.6065   38.610   7.3127   0.0000   0.0000   38.610   7.3127  ?   ?    67.417   6.6065      ?      ? 
1 1 1    1   21    9 o  123.682   6.5892  116.350   9.6747  108.881   10.410  163.651   26.199  113.732   5.5750  133.631   11.941 -19.89858 13.17846 
1 1 1    1   21   10 o   44.692   8.8034   16.419   5.6677   25.830   12.748   14.100   6.3275   50.383   14.579   39.001   9.8723 11.38202 17.60673 
1 1 1    1   21   11 o   62.953   5.5481   33.319   5.7345   0.0000   0.0000   33.319   5.7345  ?   ?    62.953   5.5481      ?      ? 
1 1 1    1   22    0 o  103.766   6.8936  102.270   10.139   76.207   18.366  113.695   12.160   91.542   12.220  115.989   6.3852 -24.44763 13.78730 
1 1 1    1   22    1 f   87.320   5.7723   65.700   7.9740   44.987   10.880   89.741   11.721   71.857   9.2216  102.783   6.9456 -30.92554 11.54465 
1 1 1    1   22    2 o   64.075   14.459   39.901   14.849   39.901   14.849   0.0000   0.0000   64.075   14.459  ?   ?       ?      ? 
1 1 1    1   22    3 o  116.003   8.1075  115.813   15.442   0.0000   0.0000  115.813   15.442  ?   ?   116.003   8.1075      ?      ? 
1 1 1    1   22    4 o   63.430   6.3117   34.060   6.5732   0.0000   0.0000   34.060   6.5732  ?   ?    63.430   6.3117      ?      ? 
1 1 1    1   22    5 o   66.616   9.9985   62.093   8.7091   10.907   25.865   68.638   9.2492   43.312   18.990   89.919   6.2649 -46.60651 19.99706 
1 1 1    1   22    6 o   36.943   8.3562   8.9859   4.4251   19.995   11.508   7.0759   4.7936   45.369   14.026   28.516   9.0864 16.85332 16.71240 
1 1 1    1   22    7 o   43.908   8.4859   17.313   5.8961   0.0000   0.0000   17.313   5.8961  ?   ?    43.908   8.4859      ?      ? 
1 1 1    1   22    8 o   65.859   7.5300   42.733   6.9062   30.633   12.280   48.331   8.3523   56.306   13.465   75.412   6.7457 -19.10605 15.06006 
1 1 1    1   23    0 o   58.962   6.4563   29.582   6.2502   0.0000   0.0000   29.582   6.2502  ?   ?    58.962   6.4563      ?      ? 
1 1 1    1   23    1 o   35.750   8.7762   9.1811   4.4313   15.602   13.522   8.4086   4.6903   40.961   15.161   30.538   8.8449 10.42337 17.55237 
1 1 1    1   23    2 o   30.351   8.2503   6.4492   4.3561   6.4209   12.461   6.4532   4.6494   33.388   13.850   27.314   8.9691 6.074780 16.50051 
1 1 1    1   23    3 o   68.941   7.5957   44.124   6.6002   41.923   14.396   44.710   7.4267   65.315   13.854   72.567   6.2333 -7.251785 15.19133 
1 1 1    1   23    4 o  139.561   4.6388  160.182   8.4425  173.486   19.293  157.031   9.3892  141.718   8.2916  137.404   4.1619 4.313522 9.277513 
1 1 1    1   23    5 o   47.059   10.339   20.355   7.7701   0.0000   0.0000   20.355   7.7701  ?   ?    47.059   10.339      ?      ? 
1 1 1    1   23    6 o   96.360   5.6992   83.653   8.2936   73.714   14.370   88.617   10.156   90.665   9.6534  102.056   6.0609 -11.39100 11.39832 
1 1 1    2    0    0 o   88.927   3.9000   65.754   7.9818   65.754   7.9818   65.754   7.9818   88.927   5.5154   88.927   5.5154 -0.000000 0.000000 
1 1 1    2    0    1 o  140.042   3.7798  161.920   12.250  161.920   12.250  161.920   12.250  140.042   5.3454  140.042   5.3454 -0.000000 0.000000 
1 1 1    2    0    2 o  173.305   5.7670  248.599   23.090  248.599   23.090  248.599   23.090  173.305   8.1558  173.305   8.1558 -0.000000 0.000000 
1 1 1    2    0    3 o   44.694   5.6132   17.885   5.2772   17.885   5.2772   17.885   5.2772   44.694   7.9382   44.694   7.9382 -0.000000 0.000000 
1 1 1    2    0    4 o  244.065   3.8836  490.004   21.984  490.004   21.984  490.004   21.984  244.065   5.4923  244.065   5.4923 -0.000000 0.000000 
1 1 1    2    0    5 o  110.559   3.5337  101.040   9.0292  101.040   9.0292  101.040   9.0292  110.559   4.9974  110.559   4.9974 0.000000 0.000000 
1 1 1    2    0    6 o  112.513   3.5081  104.634   9.1244  104.634   9.1244  104.634   9.1244  112.513   4.9613  112.513   4.9613 -0.000000 0.000000 
1 1 1    2    0    7 o  121.651   3.5214  122.272   9.9090  122.272   9.9090  122.272   9.9090  121.651   4.9800  121.651   4.9800 -0.000000 0.000000 
1 1 1    2    0    8 o  181.867   3.7033  272.723   15.609  272.723   15.609  272.723   15.609  181.867   5.2372  181.867   5.2372 0.000000 0.000000 
1 1 1    2    0    9 o   9.6666   4.1049   0.7704   1.6587   0.7704   1.6587   0.7704   1.6587   9.6666   5.8052   9.6666   5.8052 0.000000 0.000000 
1 1 1    2    0   10 o  381.071   6.4459  1200.87   56.962  1200.87   56.962  1200.87   56.962  381.071   9.1159  381.071   9.1159 -0.000000 0.000000 
1 1 1    2    0   11 o  167.864   3.5872  232.235   13.953  232.235   13.953  232.235   13.953  167.864   5.0730  167.864   5.0730 0.000000 0.000000 
1 1 1    2    0   12 o   16.904   5.8224   3.4569   2.6887   3.4569   2.6887   3.4569   2.6887   16.904   8.2341   16.904   8.2341 -0.000000 0.000000 
1 1 1    2    0   14 o  163.612   5.3684  221.697   20.294  221.697   20.294  221.697   20.294  163.612   7.5921  163.612   7.5921 0.000000 0.000000 
1 1 1    2    0   15 o  279.291   4.4073  642.681   28.549  642.681   28.549  642.681   28.549  279.291   6.2329  279.291   6.2329 0.000000 0.000000 
1 1 1    2    0   16 o   10.938   5.1774  -1.3447   3.6502  -1.3447   3.6502  -1.3447   3.6502   10.938   7.3219   10.938   7.3219 -0.000000 0.000000 
1 1 1    2    0   17 o   11.173   5.1244  -0.1818   3.1614  -0.1818   3.1614  -0.1818   3.1614   11.173   7.2470   11.173   7.2470 0.000000 0.000000 
1 1 1    2    0   18 o  124.294   3.6039  127.856   10.361  127.856   10.361  127.856   10.361  124.294   5.0966  124.294   5.0966 -0.000000 0.000000 
1 1 1    2    0   19 o   82.878   5.9968   58.814   11.263   58.814   11.263   58.814   11.263   82.878   8.4808   82.878   8.4808 -0.000000 0.000000 
1 1 1    2    0   20 o  191.179   3.6153  302.299   16.023  302.299   16.023  302.299   16.023  191.179   5.1128  191.179   5.1128 0.000000 0.000000 
1 1 1    2    0   21 o  100.149   5.4996   85.035   12.611   85.035   12.611   85.035   12.611  100.149   7.7776  100.149   7.7776 0.000000 0.000000 
1 1 1    2    0   22 o  166.566   3.8841  230.533   14.985  230.533   14.985  230.533   14.985  166.566   5.4929  166.566   5.4929 -0.000000 0.000000 
1 1 1    2    0   24 o   97.311   4.1977   79.820   9.4040   79.820   9.4040   79.820   9.4040   97.311   5.9365   97.311   5.9365 -0.000000 0.000000 
1 1 1    2    1    0 o  208.760   3.8935  358.313   13.319  351.324   18.200  366.373   19.544  206.586   5.3659  210.934   5.6432 -4.347488 7.787066 
1 1 1    2    1    1 o  183.764   3.8899  277.856   11.732  276.765   16.344  279.016   16.850  183.397   5.4278  184.130   5.5735 -0.7328033 7.779782 
1 1 1    2    1    2 o  281.143   6.6929  650.012   30.895  650.012   30.895   0.0000   0.0000  281.143   6.6929  ?   ?       ?      ? 
1 1 1    2    1    3 o  158.403   4.4212  206.145   11.499  206.145   11.499   0.0000   0.0000  158.403   4.4212  ?   ?       ?      ? 
1 1 1    2    1    4 o  210.423   3.7136  363.824   12.830  364.451   18.196  363.205   18.093  210.603   5.2623  210.243   5.2413 0.3595886 7.427178 
1 1 1    2    1    5 o  180.884   4.3518  269.884   12.565  271.900   16.027  266.669   20.240  181.817   5.3689  179.952   6.8503 1.865356 8.703518 
1 1 1    2    1    6 o  339.211   5.2028  949.183   28.975  944.386   40.771  954.079   41.186  338.349   7.3393  340.073   7.3763 -1.723602 10.40554 
1 1 1    2    1    7 o  222.347   3.7782  407.505   13.791  406.716   19.323  408.324   19.688  222.135   5.2982  222.559   5.3878 -0.4232788 7.556428 
1 1 1    2    1    8 o   99.396   4.1062   82.078   6.6414   86.774   8.9811   76.411   9.8658  102.594   5.3317   96.198   6.2464 6.396126 8.212456 
1 1 1    2    1    9 o  174.669   4.4990  251.370   11.620  255.364   21.912  249.807   13.707  175.315   7.6125  174.024   4.7972 1.290527 8.997907 
1 1 1    2    1   10 o   81.248   4.4965   53.342   5.4668   57.277   10.243   51.775   6.4644   83.212   7.4976   79.283   4.9660 3.929016 8.993022 
1 1 1    2    1   11 o   75.241   4.4715   46.249   5.1564   45.554   6.2346   47.754   9.1733   74.402   5.1037   76.080   7.3437 -1.677963 8.943046 
1 1 1    2    1   12 o   72.927   3.7066   43.743   4.4380   43.883   6.3040   43.605   6.2489   73.043   5.2566   72.811   5.2272 0.2314301 7.413143 
1 1 1    2    1   13 o   61.680   3.8722   31.307   3.9214   31.437   5.5512   31.177   5.5402   61.808   5.4702   61.552   5.4821 0.2557945 7.744458 
1 1 1    2    1   14 o  124.977   3.6532  128.496   7.4941  129.099   10.737  127.923   10.465  125.260   5.2209  124.694   5.1113 0.5659637 7.306417 
1 1 1    2    1   15 o  295.027   6.8006  709.471   29.556  694.089   34.653  750.531   56.616  289.909   7.2802  300.144   11.489 -10.23425 13.60115 
1 1 1    2    1   16 o  103.166   4.6790   87.395   7.3772   86.387   8.9065   89.599   13.167  102.352   5.2999  103.979   7.7126 -1.626389 9.358051 
1 1 1    2    1   17 o   46.192   6.4627   17.654   4.9014   0.0000   0.0000   17.654   4.9014  ?   ?    46.192   6.4627      ?      ? 
1 1 1    2    1   18 o  193.134   3.5919  308.077   11.374  307.388   15.669  308.844   16.536  192.937   4.9465  193.331   5.2095 -0.3945923 7.183784 
1 1 1    2    1   19 o  196.024   3.7114  317.376   11.796  325.534   18.276  311.550   15.444  198.038   5.6207  194.010   4.8484 4.027924 7.422855 
1 1 1    2    1   20 o  116.181   3.8229  111.273   7.1827  107.302   9.3091  117.114   11.291  113.744   4.9847  118.618   5.7975 -4.874382 7.645855 
1 1 1    2    1   21 o   50.253   5.6915   22.602   4.3802   26.504   5.7911   17.384   6.6959   56.262   6.2691   44.244   9.5012 12.01797 11.38305 
1 1 1    2    1   22 o   87.649   4.0034   63.289   5.6711   69.774   9.0016   59.021   7.3027   91.209   6.0110   84.089   5.2894 7.120079 8.006855 
1 1 1    2    1   23 o  122.988   3.9099  126.514   7.8235  123.473   10.337  130.592   11.970  121.429   5.1847  124.546   5.8537 -3.116150 7.819716 
1 1 1    2    1   24 o   92.095   5.1526   73.411   7.3278   71.299   12.585   74.495   9.0135   90.348   8.4838   93.843   5.8500 -3.494728 10.30518 
1 1 1    2    2    0 o  167.601   3.6758  227.426   9.4116  221.557   11.318  240.581   16.944  164.196   4.1983  171.006   6.0349 -6.809418 7.351572 
1 1 1    2    2    1 o  356.927   8.6167  1019.34   39.222  1000.67   43.272  1105.27   92.849  348.724   7.5577  365.130   15.488 -16.40646 17.23340 
1 1 1    2    2    2 o  168.430   4.6400  233.058   12.832  233.058   12.832   0.0000   0.0000  168.430   4.6400  ?   ?       ?      ? 
1 1 1    2    2    4 o  257.891   5.5801  546.638   23.627   0.0000   0.0000  546.638   23.627  ?   ?   257.891   5.5801      ?      ? 
1 1 1    2    2    5 o  154.503   4.7952  192.923   10.258  189.940   11.658  203.153   21.590  152.013   4.6711  156.994   8.3759 -4.980377 9.590360 
1 1 1    2    2    6 o  138.949   3.5707  158.667   8.1095  156.631   10.929  161.160   12.097  137.974   4.8244  139.924   5.2655 -1.950684 7.141443 
1 1 1    2    2    7 f   28.048   5.7508   6.7335   2.5594   6.7335   2.5594   0.0000   0.0000   28.048   5.7508  ?   ?       ?      ? 
1 1 1    2    2    8 o  341.708   5.5423  968.575   31.072  962.102   43.064  975.605   44.877  340.580   7.7011  342.836   7.9727 -2.255493 11.08468 
1 1 1    2    2    9 o  123.443   4.3441  126.377   8.4154  124.869   14.110  127.209   10.484  122.732   7.0023  124.154   5.1432 -1.422279 8.688196 
1 1 1    2    2   10 o   86.706   3.5698   61.906   5.0818   61.969   7.2181   61.845   7.1559   86.748   5.0678   86.664   5.0291 0.8425140E-01 7.139620 
1 1 1    2    2   11 o  166.348   4.1278  220.434   10.582  249.075   18.995  207.547   12.742  173.855   6.6546  158.840   4.8857 15.01552 8.255532 
1 1 1    2    2   12 o   84.860   3.6539   59.193   5.0877   58.192   7.0481   60.283   7.3518   84.114   5.1035   85.607   5.2305 -1.493286 7.307813 
1 1 1    2    2   13 o  334.200   7.6348  905.359   34.271  890.815   38.489  961.026   75.300  328.739   7.1309  339.661   13.502 -10.92178 15.26968 
1 1 1    2    2   14 o  104.190   3.6607   88.644   6.1861   93.505   9.6290   85.228   8.0724  106.588   5.5022  101.791   4.8301 4.796707 7.321443 
1 1 1    2    2   15 o  151.629   3.7302  188.148   9.1971  181.061   12.094  197.867   14.162  148.293   4.9673  154.965   5.5662 -6.671677 7.460375 
1 1 1    2    2   16 o  133.223   3.7115  145.743   8.0213  142.356   10.504  150.480   12.424  131.419   4.8681  135.028   5.6039 -3.609695 7.423067 
1 1 1    2    2   17 o  288.509   7.0398  680.698   27.891  667.635   31.590  726.881   59.397  283.879   6.7776  293.138   12.341 -9.259766 14.07968 
1 1 1    2    2   18 o  281.892   6.3626  655.407   24.677  647.487   28.020  682.790   52.100  279.598   6.1037  284.186   11.166 -4.588806 12.72528 
1 1 1    2    2   19 f  191.409   4.0232  298.431   11.863  287.958   14.352  321.021   21.079  186.560   4.6854  196.258   6.5415 -9.698044 8.046401 
1 1 1    2    2   20 o   66.512   5.9023   36.863   6.4456   0.0000   0.0000   36.863   6.4456  ?   ?    66.512   5.9023      ?      ? 
1 1 1    2    2   21 o   63.336   4.2278   33.548   4.3951   34.179   6.3142   32.956   6.1214   63.905   6.0179   62.767   5.9400 1.138645 8.455662 
1 1 1    2    2   22 o  121.523   3.8802  123.298   7.7126  121.161   10.424  125.882   11.465  120.448   5.2710  122.598   5.6956 -2.149849 7.760333 
1 1 1    2    2   23 o  124.264   5.4013  127.299   8.9676  123.664   10.042  141.613   19.928  121.561   5.0313  126.967   9.5595 -5.406219 10.80269 
1 1 1    2    2   24 o   33.348   8.5932   10.043   4.7344   0.0000   0.0000   10.043   4.7344  ?   ?    33.348   8.5932      ?      ? 
1 1 1    2    3    0 o  164.668   4.4813  222.754   12.116  222.754   12.116   0.0000   0.0000  164.668   4.4813  ?   ?       ?      ? 
1 1 1    2    3    1 o  390.648   11.992  1259.80   76.914   0.0000   0.0000  1259.80   76.914  ?   ?   390.648   11.992      ?      ? 
1 1 1    2    3    2 o  200.180   4.1169  329.893   13.495  336.570   18.530  322.353   19.692  202.351   5.5775  198.009   6.0570 4.342499 8.233802 
1 1 1    2    3    3 o  221.019   6.2019  401.568   22.506  401.568   22.506   0.0000   0.0000  221.019   6.2019  ?   ?       ?      ? 
1 1 1    2    3    4 o  133.626   9.1004  147.388   19.966  147.388   19.966   0.0000   0.0000  133.626   9.1004  ?   ?       ?      ? 
1 1 1    2    3    5 o  251.931   7.8713  523.322   32.559  523.322   32.559   0.0000   0.0000  251.931   7.8713  ?   ?       ?      ? 
1 1 1    2    3    6 o   40.223   3.5922   13.306   2.3710   12.696   3.3095   13.950   3.3986   39.275   5.1322   41.172   5.0277 -1.896584 7.184488 
1 1 1    2    3    7 o  165.959   3.5750  226.610   9.6884  229.367   14.515  224.395   13.011  166.840   5.2986  165.077   4.8006 1.762863 7.149930 
1 1 1    2    3    8 o  179.144   3.4803  264.524   10.228  265.306   14.778  263.805   14.171  179.383   5.0175  178.904   4.8244 0.4791412 6.960596 
1 1 1    2    3    9 o  233.589   3.9614  449.210   15.092  454.987   22.753  444.671   20.167  234.875   5.9002  232.303   5.2874 2.571915 7.922748 
1 1 1    2    3   10 o  309.056   5.2083  786.511   26.337  802.383   39.068  773.289   35.658  311.858   7.6300  306.255   7.0914 5.602631 10.41654 
1 1 1    2    3   11 o  129.064   3.5883  134.365   7.1801  144.956   12.616  129.290   8.7324  132.717   5.7896  125.412   4.2409 7.304420 7.176649 
1 1 1    2    3   12 o   80.074   3.7356   52.161   4.8669   56.950   7.5132   48.698   6.3885   83.199   5.5000   76.949   5.0566 6.250633 7.471232 
1 1 1    2    3   13 o  286.363   4.9944  676.230   23.470  690.884   32.915  661.072   33.476  289.543   6.9238  283.183   7.1998 6.360168 9.988834 
1 1 1    2    3   14 o  264.000   4.6193  573.932   19.946  579.763   29.597  569.081   26.998  265.185   6.7977  262.816   6.2566 2.369263 9.238697 
1 1 1    2    3   15 o   59.033   5.4785   29.061   4.8176   28.224   8.8737   29.411   5.7367   58.334   9.2649   59.732   5.8495 -1.397484 10.95701 
1 1 1    2    3   16 o   82.457   3.9424   54.951   5.2441   50.212   6.7079   62.399   8.4100   78.010   5.2372   86.905   5.8941 -8.894524 7.884711 
1 1 1    2    3   17 o  192.673   4.4313  306.643   13.234  305.094   16.218  309.732   22.896  192.218   5.1389  193.127   7.2206 -0.9089203 8.862599 
1 1 1    2    3   18 o  153.316   3.6669  189.340   8.4202  182.767   9.9519  205.902   15.797  148.928   4.0700  157.704   6.1008 -8.775711 7.333762 
1 1 1    2    3   19 o  162.931   5.9758  205.303   9.8670  200.592   10.394  248.228   31.376  155.847   4.0622  170.015   11.240 -14.16805 11.95151 
1 1 1    2    3   20 o   91.777   5.5405   63.188   6.5083   84.872   16.007   58.893   7.1238   99.395   9.8086   84.160   5.1554 15.23406 11.08092 
1 1 1    2    3   21 o   64.260   4.2441   34.480   4.4674   36.618   6.5996   32.672   6.0693   66.074   6.0834   62.447   5.9195 3.626537 8.488176 
1 1 1    2    3   22 o   26.450   6.1941   5.9267   3.2065   7.3971   4.0106   3.3216   5.3383   28.958   8.1118   23.942   9.3631 5.015940 12.38822 
1 1 1    2    3   23 o   87.648   4.0835   63.173   5.7266   57.992   7.2094   72.030   9.4268   83.094   5.2843   92.202   6.2271 -9.108490 8.167048 
1 1 1    2    3   24 o   60.877   6.5472   31.401   6.5440   0.0000   0.0000   31.401   6.5440  ?   ?    60.877   6.5472      ?      ? 
1 1 1    2    4    0 o  312.672   5.5347  804.158   28.409  793.711   39.765  815.050   40.602  310.601   7.7976  314.743   7.8568 -4.142212 11.06942 
1 1 1    2    4    1 o  518.811   15.970  2228.48  136.038   0.0000   0.0000  2228.48  136.038  ?   ?   518.811   15.970      ?      ? 
1 1 1    2    4    2 o  388.867   7.2100  1246.15   45.999  1254.44   66.446  1238.51   63.744  390.081   10.375  387.653   10.015 2.428375 14.42005 
1 1 1    2    4    3 o   59.446   4.2494   29.076   4.1473   29.449   5.9003   28.713   5.8305   59.822   6.0072   59.070   6.0118 0.7521324 8.498749 
1 1 1    2    4    4 o   58.416   4.7484   28.089   4.5356   28.112   6.7266   28.069   6.1417   58.431   7.0115   58.400   6.4053 0.3101730E-01 9.496768 
1 1 1    2    4    5 o  199.086   4.1361  326.625   13.482  323.234   19.762  329.578   18.440  198.094   6.0761  200.078   5.6133 -1.983948 8.272102 
1 1 1    2    4    6 o   84.721   4.3463   59.016   5.5585   60.152   10.131   58.527   6.6487   85.187   7.2431   84.255   4.8062 0.9313049 8.692614 
1 1 1    2    4    7 o  152.624   5.2201  188.908   12.051  182.936   14.361  203.123   22.157  148.870   5.8755  156.377   8.6299 -7.506332 10.44018 
1 1 1    2    4    8 o  124.418   3.3547  125.405   6.5030  120.813   7.9529  134.672   11.297  121.120   3.9992  127.715   5.3874 -6.594505 6.709473 
1 1 1    2    4    9 o  189.857   5.0223  293.294   12.932  305.987   27.937  289.833   14.589  192.089   8.8581  187.625   4.7357 4.464523 10.04457 
1 1 1    2    4   10 o  154.776   5.4737  185.313   9.4981  215.153   26.785  181.022   10.158  161.170   10.122  148.382   4.1696 12.78830 10.94737 
1 1 1    2    4   11 o  197.973   3.6174  322.407   11.743  319.614   17.006  324.953   16.235  197.144   5.2539  198.801   4.9738 -1.657516 7.234781 
1 1 1    2    4   12 o  292.768   5.8961  709.519   28.228  742.280   38.815  672.743   41.125  300.042   7.8792  285.493   8.7734 14.54852 11.79214 
1 1 1    2    4   13 o  335.952   5.7592  931.891   31.754  936.312   44.326  927.230   45.511  336.800   8.0158  335.103   8.2717 1.696625 11.51846 
1 1 1    2    4   14 o   86.663   4.5786   61.316   6.0999   63.639   10.802   60.229   7.3913   87.793   7.4936   85.532   5.2632 2.260376 9.157230 
1 1 1    2    4   15 o  109.453   3.6496   98.631   6.5563   98.951   9.4008   98.328   9.1485  109.622   5.2231  109.284   5.0987 0.3381271 7.299117 
1 1 1    2    4   16 o  210.778   3.9424  366.882   13.642  369.799   19.177  363.895   19.409  211.638   5.5189  209.917   5.6314 1.720810 7.884855 
1 1 1    2    4   17 o  105.771   3.8151   92.335   6.6148   93.956   9.6669   90.908   9.0710  106.628   5.5218  104.915   5.2660 1.712616 7.630233 
1 1 1    2    4   18 o  140.927   3.5130  163.185   7.9582  159.950   10.213  168.185   12.697  139.240   4.4674  142.614   5.4227 -3.373077 7.025914 
1 1 1    2    4   19 o  231.316   4.7714  448.429   17.968  443.147   27.134  452.554   23.979  229.800   7.1915  232.832   6.2727 -3.032242 9.542753 
1 1 1    2    4   20 o   91.473   3.9321   69.672   5.8921   71.902   8.6803   67.766   8.0238   92.791   5.6976   90.155   5.4207 2.636055 7.864204 
1 1 1    2    4   21 o  109.620   5.0689   99.957   8.0791   97.756   9.4088  106.134   15.763  108.157   5.2983  111.083   8.6431 -2.925117 10.13779 
1 1 1    2    4   22 o   20.577   5.6596   1.9264   3.0756   4.7648   3.5360  -6.8956   6.2338   23.902   7.8204   17.252   8.1832 6.650629 11.31917 
1 1 1    2    4   23 f  111.583   3.9511  104.944   7.2350  103.552   10.049  106.441   10.425  110.850   5.5214  112.316   5.6533 -1.465660 7.902256 
1 1 1    2    4   24 o   64.728   4.5271   35.045   4.7797   40.053   7.2672   31.227   6.3454   68.739   6.4391   60.717   6.3652 8.022297 9.054126 
1 1 1    2    5    1 o  344.971   7.5054  983.978   42.501  996.740   60.869  971.836   59.371  347.137   10.680  342.805   10.548 4.332703 15.01078 
1 1 1    2    5    2 f   74.582   4.2422   46.232   5.1275   42.190   7.6912   49.465   6.8792   71.603   6.5422   77.560   5.4021 -5.957565 8.484302 
1 1 1    2    5    3 o  156.361   5.3720  197.923   11.249  207.964   24.780  195.317   12.625  158.621   9.5150  154.102   4.9899 4.519043 10.74400 
1 1 1    2    5    4 o   28.093   5.3396   6.7232   2.5169   7.1526   3.6128   6.3183   3.5083   28.913   7.5344   27.272   7.5682 1.640095 10.67913 
1 1 1    2    5    5 o  274.750   4.8745  626.523   21.436  633.068   27.497  616.384   34.225  276.837   6.0495  272.663   7.6450 4.174683 9.748994 
1 1 1    2    5    6 o   62.837   4.3908   31.746   4.1094   34.564   7.7861   30.657   4.8381   64.657   7.3344   61.016   4.8294 3.641003 8.781616 
1 1 1    2    5    7 o   95.152   4.3432   74.754   6.2519   74.949   11.305   74.668   7.5037   95.122   7.2388   95.182   4.8016 -0.5960846E-01 8.686489 
1 1 1    2    5    8 o   86.404   4.6523   58.638   5.6744   67.590   11.848   55.973   6.4640   90.360   7.9859   82.449   4.7750 7.911095 9.304572 
1 1 1    2    5    9 o  173.242   3.5756  245.290   9.8187  253.330   16.272  240.687   12.313  175.408   5.6500  171.075   4.3837 4.333023 7.151202 
1 1 1    2    5   10 o  284.208   6.9197  650.870   25.729  697.580   58.721  639.772   28.623  289.699   12.345  278.717   6.2547 10.98215 13.83949 
1 1 1    2    5   11 o  348.331   5.8920  995.851   32.953  1025.91   52.753  976.613   42.200  352.447   9.1162  344.215   7.4670 8.232666 11.78396 
1 1 1    2    5   12 o  170.172   4.6131  238.139   12.889  238.139   12.889   0.0000   0.0000  170.172   4.6131  ?   ?       ?      ? 
1 1 1    2    5   13 o  401.906   6.6525  1338.07   43.597  1355.44   58.551  1316.45   65.312  405.022   8.8048  398.790   9.9749 6.231781 13.30498 
1 1 1    2    5   14 o  239.081   4.2483  470.516   16.612  465.042   22.464  477.122   24.676  237.586   5.7588  240.577   6.2472 -2.990692 8.496548 
1 1 1    2    5   15 o  301.513   5.2239  752.643   25.820  765.512   35.715  738.555   37.370  304.287   7.1488  298.738   7.6190 5.548828 10.44772 
1 1 1    2    5   16 o   97.049   3.8095   77.555   6.0498   79.752   8.9816   75.730   8.1851   98.287   5.5657   95.811   5.2032 2.476196 7.619047 
1 1 1    2    5   17 o  134.844   5.6049  131.860   6.9208  128.264   7.1948  176.406   25.320  124.833   3.5103  144.856   10.646 -20.02277 11.20986 
1 1 1    2    5   18 o   51.158   4.4299   21.694   3.7075   24.419   5.3930   19.252   5.1053   54.216   6.0585   48.100   6.4646 6.116028 8.859785 
1 1 1    2    5   20 o  219.679   4.1757  403.077   15.032  396.904   20.563  410.162   22.030  217.981   5.7454  221.377   6.0609 -3.395996 8.351321 
1 1 1    2    5   21 o  104.550   5.0760   91.613   7.8404   95.150   14.835   90.243   9.2358  105.218   8.5871  103.881   5.4150 1.337364 10.15190 
1 1 1    2    5   22 o   63.497   4.4590   32.827   4.5623   42.483   7.2815   26.586   5.8538   70.919   6.2535   56.075   6.3581 14.84385 8.917991 
1 1 1    2    5   23 o  102.666   5.0175   88.816   7.5723   87.409   8.8931   92.523   14.440  102.066   5.3068  103.266   8.5170 -1.199936 10.03499 
1 1 1    2    5   24 o   74.923   4.3017   47.617   5.2770   46.065   7.1567   49.466   7.8119   73.659   5.9177   76.187   6.2451 -2.528114 8.603479 
1 1 1    2    6    0 o  361.577   7.4169  1084.79   43.746  1073.55   65.510  1093.84   58.771  359.678   11.093  363.475   9.8480 -3.796997 14.83372 
1 1 1    2    6    3 o   19.175   3.4589   0.9072   1.4544   7.2695   2.4943  -2.3703   1.7902   29.255   5.3915   9.0952   4.3344 20.15981 6.917743 
1 1 1    2    6    4 f  218.805   4.8825  396.126   16.766  395.244   20.842  397.743   28.222  218.741   5.8033  218.870   7.8535 -0.1282959 9.765006 
1 1 1    2    6    5 o  151.788   4.1297  184.049   9.6017  174.257   11.509  206.466   17.414  145.467   4.8189  158.110   6.7080 -12.64383 8.259466 
1 1 1    2    6    6 o  185.896   7.3911  262.873   14.731  255.080   15.622  325.434   44.259  175.833   5.4111  195.960   13.756 -20.12694 14.78220 
1 1 1    2    6    7 f   57.158   4.4245   27.696   3.8751   24.958   6.6479   29.105   4.7692   54.891   7.3764   59.425   4.8880 -4.534103 8.848914 
1 1 1    2    6    8 f   20.768   5.9748   3.6349   2.1467   0.0000   0.0000   3.6349   2.1467  ?   ?    20.768   5.9748      ?      ? 
1 1 1    2    6    9 o  374.146   10.515  1104.59   43.677  1269.19  123.762  1081.17   46.680  386.423   19.507  361.869   7.8568 24.55432 21.02955 
1 1 1    2    6   10 o  303.197   8.2346  724.062   28.550  814.077   77.981  710.130   30.680  312.652   15.191  293.741   6.3613 18.91086 16.46930 
1 1 1    2    6   11 o  107.356   3.5245   94.727   6.2044   95.761   9.0299   93.803   8.5393  107.907   5.0968  106.806   4.8695 1.100723 7.049081 
1 1 1    2    6   12 o   24.257   4.9378   4.9510   2.0761   5.3191   2.9396   4.5847   2.9324   25.032   6.9208   23.482   7.0450 1.550177 9.875656 
1 1 1    2    6   13 o  236.311   4.3314  458.555   16.703  473.647   25.218  446.760   22.294  239.723   6.4072  232.899   5.8302 6.823959 8.662792 
1 1 1    2    6   14 o  213.548   3.9507  375.427   13.835  382.259   20.149  369.334   19.029  215.368   5.6983  211.728   5.4739 3.640778 7.901471 
1 1 1    2    6   15 o  262.736   4.6115  571.429   19.874  580.202   27.649  562.048   28.588  264.874   6.3576  260.598   6.6816 4.276489 9.222948 
1 1 1    2    6   16 o  168.570   5.0274  232.853   11.934  241.400   24.382  230.160   13.685  170.132   8.7286  167.007   4.9908 3.125443 10.05471 
1 1 1    2    6   17 o   39.773   5.0082   13.088   3.1489   9.6382   4.1686   17.672   4.8055   33.371   7.7558   46.175   6.3385 -12.80426 10.01645 
1 1 1    2    6   18 o   86.662   4.7721   62.821   6.4546   63.223   7.9939   62.068   10.941   87.279   5.5784   86.045   7.7443 1.233788 9.544250 
1 1 1    2    6   19 o   81.745   5.4658   55.533   7.3360   55.533   7.3360   0.0000   0.0000   81.745   5.4658  ?   ?       ?      ? 
1 1 1    2    6   20 o   47.834   5.0819   17.906   3.6599   10.853   4.5612   30.655   6.1326   35.128   8.0770   60.539   6.1698 -25.41076 10.16387 
1 1 1    2    6   21 o  225.567   3.9849  422.767   14.293  414.872   18.019  436.163   23.472  223.235   4.9161  227.899   6.2728 -4.663422 7.969744 
1 1 1    2    6   22 o   88.097   4.0270   65.206   5.8243   65.105   8.1808   65.311   8.2940   88.040   5.6595   88.154   5.7304 -0.1145020 8.054010 
1 1 1    2    6   23 o  166.506   5.5775  239.243   14.915  235.467   19.160  245.050   23.762  165.735   7.0412  167.277   8.6519 -1.542389 11.15494 
1 1 1    2    7    0 f   23.783   5.4128   4.4821   2.7556   7.2235   3.3247  -1.5343   4.9254   28.982   7.0536   18.584   8.2123 10.39770 10.82563 
1 1 1    2    7    1 o  115.008   7.4628  109.652   14.092   0.0000   0.0000  109.652   14.092  ?   ?   115.008   7.4628      ?      ? 
1 1 1    2    7    2 o  102.119   5.5010   82.174   8.2845   96.556   16.209   77.088   9.6385  107.651   9.1708   96.588   6.0779 11.06356 11.00202 
1 1 1    2    7    3 o  267.934   4.7939  592.441   20.997  597.024   31.239  588.665   28.358  268.808   7.0780  267.061   6.4674 1.746735 9.587788 
1 1 1    2    7    4 o  247.176   4.4300  505.391   17.940  511.931   24.678  498.059   26.127  248.933   6.0379  245.419   6.4840 3.514023 8.859930 
1 1 1    2    7    5 o  150.052   4.0411  184.435   9.7469  179.028   12.482  192.884   15.603  147.334   5.1598  152.770   6.2207 -5.435760 8.082114 
1 1 1    2    7    6 o   71.549   4.7766   42.283   5.5944   37.938   7.7753   46.945   8.0554   67.724   6.9925   75.374   6.5092 -7.649361 9.553282 
1 1 1    2    7    7 o   79.131   7.3323   51.772   9.5263   51.772   9.5263   0.0000   0.0000   79.131   7.3323  ?   ?       ?      ? 
1 1 1    2    7    8 o  166.814   5.4591  216.038   9.7335  248.042   28.953  211.960   10.335  173.049   10.190  160.578   3.9200 12.47156 10.91820 
1 1 1    2    7    9 o  208.786   6.3053  338.508   12.610  386.863   42.430  333.823   13.207  216.029   11.962  201.543   3.9911 14.48627 12.61063 
1 1 1    2    7   10 o  144.633   5.6551  161.396   9.9020  189.478   25.512  156.415   10.744  151.346   10.267  137.921   4.7447 13.42522 11.31013 
1 1 1    2    7   11 o  144.583   4.0927  172.570   9.5950  175.386   12.671  168.785   14.690  146.001   5.2860  143.164   6.2496 2.837616 8.185304 
1 1 1    2    7   12 o  274.128   4.8232  612.035   20.786  644.233   35.260  594.888   25.732  279.445   7.6851  268.811   5.8302 10.63458 9.646357 
1 1 1    2    7   13 o   97.606   5.4298   73.481   7.8435   67.392   9.1113   90.908   15.414   90.425   6.1370  104.787   8.9591 -14.36265 10.85953 
1 1 1    2    7   14 o  169.738   3.6633  237.120   10.167  239.695   15.118  234.995   13.737  170.554   5.3988  168.923   4.9529 1.630554 7.326571 
1 1 1    2    7   15 o  180.264   3.5885  267.357   10.478  264.013   13.699  272.072   16.266  178.976   4.6618  181.553   5.4568 -2.577637 7.176976 
1 1 1    2    7   16 o  201.132   4.1914  335.012   13.581  337.217   17.620  331.783   21.318  202.091   5.3104  200.173   6.4863 1.918335 8.382844 
1 1 1    2    7   17 o  121.627   3.4683  119.038   6.4299  114.031   7.6922  130.649   11.714  117.618   3.9833  125.635   5.6789 -8.016350 6.936617 
1 1 1    2    7   18 o   24.861   8.3887   4.9155   4.0616   4.9155   4.0616   0.0000   0.0000   24.861   8.3887  ?   ?       ?      ? 
1 1 1    2    7   19 f   85.787   3.9079   61.144   5.4727   59.353   7.3121   63.426   8.2521   84.422   5.2753   87.151   5.7670 -2.728363 7.815821 
1 1 1    2    7   20 o   80.756   4.0300   54.242   5.3173   58.113   8.0129   51.195   7.1079   83.270   5.8609   78.243   5.5329 5.026215 8.059982 
1 1 1    2    7   21 o  176.158   4.1771  251.206   10.550  241.634   12.141  280.713   21.316  170.488   4.3372  181.827   7.1401 -11.33829 8.354189 
1 1 1    2    7   22 o   78.706   5.4886   52.992   6.3990   54.147   11.978   52.531   7.5696   78.505   9.2931   78.906   5.8429 -0.4009247 10.97728 
1 1 1    2    7   23 o   20.341   5.6140   2.2282   2.6945   1.4595   3.5516   3.2706   4.1359   18.583   7.5139   22.099   8.3431 -3.516281 11.22792 
1 1 1    2    8    0 o  134.246   4.7250  148.486   10.415  148.486   10.415   0.0000   0.0000  134.246   4.7250  ?   ?       ?      ? 
1 1 1    2    8    1 o   84.571   4.4314   58.184   5.6904   61.561   10.355   56.723   6.8109   86.198   7.3169   82.945   5.0012 3.253036 8.862772 
1 1 1    2    8    2 o  141.323   4.6449  163.054   9.1498  169.303   18.991  161.165   10.442  142.786   8.1008  139.860   4.5471 2.926376 9.289750 
1 1 1    2    8    3 o  249.143   4.4280  512.858   18.110  526.717   25.861  499.524   25.368  252.451   6.2393  245.836   6.2848 6.615067 8.855939 
1 1 1    2    8    4 o   46.120   6.6523   17.623   5.0373   0.0000   0.0000   17.623   5.0373  ?   ?    46.120   6.6523      ?      ? 
1 1 1    2    8    5 o  130.402   5.7202  140.831   12.067  141.552   15.798  139.820   18.698  130.891   7.3510  129.912   8.7661 0.9787292 11.44036 
1 1 1    2    8    6 o  214.192   5.2816  375.013   16.148  387.291   32.327  370.931   18.641  216.169   9.1082  212.215   5.3499 3.954498 10.56319 
1 1 1    2    8    7 o  384.746   7.9364  1225.82   49.483  1247.71   76.674  1210.20   64.779  387.354   12.056  382.139   10.325 5.214752 15.87283 
1 1 1    2    8    8 o  146.801   4.0755  177.122   9.8232   0.0000   0.0000  177.122   9.8232  ?   ?   146.801   4.0755      ?      ? 
1 1 1    2    8    9 o  240.868   6.9571  449.419   16.946  519.425   53.760  441.695   17.857  249.967   13.099  231.769   4.6925 18.19763 13.91413 
1 1 1    2    8   10 o   17.137   4.9538   1.2031   1.8945  -1.0900   4.4754   1.7037   2.0911   18.050   7.9071   16.223   5.9697 1.826771 9.907568 
1 1 1    2    8   11 o  136.609   5.2401  141.949   7.7706  170.502   22.944  138.249   8.2587  143.531   9.7361  129.687   3.8786 13.84435 10.48023 
1 1 1    2    8   12 o  386.043   9.9102  1197.81   46.534  1325.23  117.108  1173.92   50.709  395.231   18.047  376.854   8.1955 18.37662 19.82040 
1 1 1    2    8   13 o  236.608   4.7752  463.363   18.411  474.260   24.741  449.838   27.562  239.817   6.2834  233.399   7.1923 6.418228 9.550378 
1 1 1    2    8   14 o   47.800   6.1051   18.887   4.7913   0.0000   0.0000   18.887   4.7913  ?   ?    47.800   6.1051      ?      ? 
1 1 1    2    8   15 o   68.038   3.9757   37.896   4.4154   35.092   5.8704   41.548   6.7003   65.178   5.4857   70.899   5.7560 -5.721085 7.951362 
1 1 1    2    8   16 o  129.288   3.7447  137.035   7.7865  132.823   9.9795  143.588   12.449  126.848   4.7917  131.728   5.7559 -4.879662 7.489398 
1 1 1    2    8   17 o   29.634   6.6395   7.5158   3.4344   5.1835   6.8492   8.2992   3.9695   28.386   10.732   30.882   7.8206 -2.496040 13.27894 
1 1 1    2    8   18 o   62.909   4.1658   32.926   4.2953   31.922   5.8708   34.082   6.3008   61.898   5.7768   63.921   6.0036 -2.022472 8.331549 
1 1 1    2    8   19 o  173.402   3.8623  250.592   10.991  249.631   15.306  251.616   15.793  173.095   5.3857  173.709   5.5374 -0.6143036 7.724515 
1 1 1    2    8   20 o   34.386   6.9846   7.5024   3.6415   17.864   8.0909   4.8703   4.0779   44.144   11.158   24.628   8.4050 19.51552 13.96924 
1 1 1    2    8   21 o  154.695   3.9131  198.859   9.5747  193.426   11.958  208.563   15.982  152.214   4.7850  157.177   6.1929 -4.962479 7.826102 
1 1 1    2    8   22 o   57.244   9.0985   28.678   8.5514   0.0000   0.0000   28.678   8.5514  ?   ?    57.244   9.0985      ?      ? 
1 1 1    2    8   23 o   60.935   4.7498   29.967   4.6074   42.717   7.5388   22.365   5.8210   70.787   6.4865   51.083   6.9404 19.70408 9.499684 
1 1 1    2    9    0 o  114.714   3.6521  108.601   6.8684  108.841   9.9924  108.387   9.4567  114.818   5.3005  114.611   5.0254 0.2068558 7.304172 
1 1 1    2    9    1 o  139.268   3.4495  158.830   7.7294  154.601   9.9221  165.357   12.327  136.983   4.4116  141.554   5.3040 -4.570969 6.898906 
1 1 1    2    9    2 o  218.566   4.7636  393.118   16.299  399.824   27.679  389.560   20.165  219.782   7.6705  217.350   5.6507 2.431595 9.527152 
1 1 1    2    9    3 o  181.240   5.2866  263.187   11.927  284.338   29.091  258.913   13.077  185.100   9.5723  177.379   4.4902 7.721313 10.57317 
1 1 1    2    9    4 o  150.874   4.2331  183.307   8.9049  196.206   18.620  179.482   10.140  154.054   7.3616  147.694   4.1814 6.360046 8.466221 
1 1 1    2    9    5 o  145.603   6.1145  153.676   8.7696  148.861   9.1825  203.638   29.579  134.563   4.1562  156.643   11.501 -22.07967 12.22898 
1 1 1    2    9    6 f   94.167   5.6956   73.010   8.8060   0.0000   0.0000   73.010   8.8060  ?   ?    94.167   5.6956      ?      ? 
1 1 1    2    9    7 o  151.823   4.7113  189.197   11.627  193.699   17.835  185.870   15.333  153.361   7.0831  150.285   6.2141 3.075851 9.422589 
1 1 1    2    9    8 o  131.639   4.0341  143.322   8.1108  140.610   14.342  144.598   9.8345  130.660   6.6854  132.618   4.5166 -1.957458 8.068108 
1 1 1    2    9    9 o   68.734   4.6411   38.469   4.7395   39.969   8.9225   37.880   5.5939   69.608   7.8072   67.860   5.0207 1.747437 9.282187 
1 1 1    2    9   10 o  134.530   6.7403  149.155   14.888   0.0000   0.0000  149.155   14.888  ?   ?   134.530   6.7403      ?      ? 
1 1 1    2    9   11 o  177.278   5.3401  249.497   11.599  274.675   28.999  244.702   12.655  182.076   9.7004  172.480   4.4688 9.596497 10.68029 
1 1 1    2    9   12 o  207.323   5.6364  354.220   19.186   0.0000   0.0000  354.220   19.186  ?   ?   207.323   5.6364      ?      ? 
1 1 1    2    9   13 o  173.238   6.1219  228.615   10.917  277.299   34.273  223.118   11.517  181.859   11.478  164.617   4.2611 17.24161 12.24388 
1 1 1    2    9   14 o   72.777   4.9797   45.421   5.6988   37.410   8.9777   50.828   7.3752   67.101   8.1489   78.452   5.7257 -11.35071 9.959322 
1 1 1    2    9   15 o  224.202   4.6537  416.875   16.629  418.663   21.149  413.978   26.915  225.074   5.7230  223.331   7.3401 1.742706 9.307475 
1 1 1    2    9   17 o   47.661   6.2632   18.954   4.9012   0.0000   0.0000   18.954   4.9012  ?   ?    47.661   6.2632      ?      ? 
1 1 1    2    9   18 o  184.954   3.7396  282.816   11.060  293.458   17.929  276.280   14.052  187.468   5.8251  182.439   4.6910 5.028458 7.479135 
1 1 1    2    9   19 o  101.251   4.8700   86.016   7.5519   85.213   9.1495   87.733   13.376  100.997   5.5176  101.504   8.0263 -0.5069122 9.739913 
1 1 1    2    9   20 o   67.969   5.1404   38.677   5.3195   37.846   6.3953   40.543   9.5831   67.195   5.7968   68.743   8.4906 -1.547997 10.28070 
1 1 1    2    9   21 f  118.983   3.8964  118.836   7.6089  119.375   10.922  118.326   10.606  119.212   5.5802  118.754   5.4396 0.4579163 7.792826 
1 1 1    2    9   22 o   73.028   6.0763   45.275   7.2857   0.0000   0.0000   45.275   7.2857  ?   ?    73.028   6.0763      ?      ? 
1 1 1    2   10    0 f   86.723   3.7684   61.742   5.3553   58.933   7.2996   65.016   7.8808   84.598   5.2553   88.849   5.4023 -4.250748 7.536805 
1 1 1    2   10    1 o  132.481   4.7636  135.260   7.0187  158.014   20.015  132.069   7.4946  138.206   8.8204  126.756   3.6012 11.44997 9.527175 
1 1 1    2   10    2 o   30.544   7.3273   8.0019   3.6275   8.0019   3.6275   0.0000   0.0000   30.544   7.3273  ?   ?       ?      ? 
1 1 1    2   10    3 o   58.982   4.2185   27.728   3.9979   33.134   6.5264   24.482   5.0580   63.427   6.2670   54.537   5.6487 8.889984 8.437037 
1 1 1    2   10    4 o  122.698   4.1481  122.045   7.3642  128.078   14.504  119.949   8.5480  124.622   7.0884  120.775   4.3107 3.846611 8.296273 
1 1 1    2   10    5 o  107.731   7.2744   95.635   12.867   95.635   12.867   0.0000   0.0000  107.731   7.2744  ?   ?       ?      ? 
1 1 1    2   10    6 o  272.098   4.9365  610.101   22.036  617.791   30.675  601.901   31.676  273.891   6.8214  270.305   7.1374 3.585846 9.872910 
1 1 1    2   10    7 o  124.866   3.7219  119.683   6.0904  142.768   14.230  114.506   6.7389  131.678   6.5820  118.054   3.4767 13.62437 7.443788 
1 1 1    2   10    8 o  187.518   6.7335  279.346   19.096  320.193   35.607  262.856   22.624  196.527   11.035  178.509   7.7192 18.01816 13.46696 
1 1 1    2   10    9 o  174.372   3.6684  250.714   10.086  248.293   16.752  252.090   12.632  173.653   5.8755  175.090   4.3940 -1.437149 7.336812 
1 1 1    2   10   10 o  435.180   9.1005  1546.61   49.260  1631.84  119.298  1529.10   54.086  440.012   16.513  430.349   7.6547 9.662415 18.20106 
1 1 1    2   10   11 o  249.435   7.4299  479.158   18.423  567.908   59.826  469.860   19.364  259.980   14.016  238.890   4.9370 21.09003 14.85976 
1 1 1    2   10   12 o   67.284   5.3353   36.973   5.1669   38.506   10.232   36.448   5.9862   68.080   9.1539   66.489   5.4836 1.591133 10.67068 
1 1 1    2   10   13 o  125.983   4.5209  131.694   8.6169  130.180   15.521  132.369   10.360  125.273   7.5464  126.692   4.9805 -1.419609 9.041704 
1 1 1    2   10   14 o  305.186   8.2747  748.031   29.762  846.840   78.074  731.232   32.193  313.340   15.176  297.031   6.6011 16.30899 16.54937 
1 1 1    2   10   15 f  164.436   5.1495  220.577   11.529  232.048   24.794  217.413   13.023  166.575   9.0657  162.297   4.8870 4.277542 10.29901 
1 1 1    2   10   16 o   44.048   4.4457   16.130   3.2101   17.449   4.6262   14.906   4.4581   45.795   6.1527   42.302   6.4188 3.493355 8.891415 
1 1 1    2   10   17 o  122.275   3.7059  123.240   7.2900  128.531   11.630  119.816   9.3560  124.296   5.6990  120.254   4.7386 4.041748 7.411706 
1 1 1    2   10   18 o  165.653   3.4488  227.318   9.3274  222.230   12.484  233.745   14.033  163.651   4.6464  167.655   5.0979 -4.003769 6.897628 
1 1 1    2   10   19 o   82.793   4.0272   56.503   5.3958   62.609   8.5295   52.430   6.9671   86.370   6.0148   79.217   5.3567 7.153046 8.054313 
1 1 1    2   10   20 o  109.270   3.9241  100.279   7.0340   99.842   10.147  100.684   9.7596  108.987   5.6704  109.553   5.4259 -0.5663910 7.848164 
1 1 1    2   10   21 o  104.375   4.2187   90.688   7.1506   82.902   9.3141  101.864   11.159   99.127   5.7228  109.623   6.2000 -10.49651 8.437466 
1 1 1    2   10   22 o  171.792   3.7081  245.767   9.9956  253.859   16.929  241.437   12.385  173.420   5.9454  170.164   4.4329 3.256149 7.416135 
1 1 1    2   11    0 o  108.524   3.5744   91.153   5.5472  108.677   11.445   85.772   6.3420  114.890   6.0670  102.158   3.7811 12.73219 7.148803 
1 1 1    2   11    1 o  324.069   5.3136  865.423   28.032  869.213   42.547  862.515   37.263  324.607   7.9831  323.532   7.0149 1.075073 10.62723 
1 1 1    2   11    2 o  282.680   5.2842  655.714   24.438  691.016   36.452  626.891   32.937  289.532   7.6680  275.828   7.2729 13.70425 10.56850 
1 1 1    2   11    3 o  182.846   3.8306  274.819   11.462  276.754   16.941  273.185   15.565  183.427   5.6251  182.266   5.2011 1.160233 7.661143 
1 1 1    2   11    4 o  242.319   5.9621  474.621   18.892  468.329   21.028  500.944   43.012  238.604   5.3677  246.035   10.648 -7.431519 11.92416 
1 1 1    2   11    5 o   98.027   4.1580   79.180   6.6546   78.061   9.9149   80.098   8.9768   97.383   6.2011   98.672   5.5410 -1.288971 8.316033 
1 1 1    2   11    6 o  205.507   5.8685  339.931   16.597  364.522   35.371  332.988   18.794  209.866   10.265  201.148   5.6907 8.717789 11.73709 
1 1 1    2   11    7 f  249.956   4.6974  513.424   19.100  524.195   29.189  505.359   25.258  252.186   7.0496  247.725   6.2099 4.461227 9.394715 
1 1 1    2   11    8 o   56.578   5.8493   25.768   5.1567   18.692   6.6629   36.336   8.1432   46.783   9.0011   66.374   7.4724 -19.59044 11.69854 
1 1 1    2   11    9 o  139.184   7.5856  159.966   17.335  159.966   17.335   0.0000   0.0000  139.184   7.5856  ?   ?       ?      ? 
1 1 1    2   11   10 o  155.304   6.7308  166.706   9.1655  243.564   35.886  161.342   9.4799  170.561   12.815  140.047   4.1228 30.51418 13.46155 
1 1 1    2   11   11 o  139.790   5.6258  161.144   12.912   0.0000   0.0000  161.144   12.912  ?   ?   139.790   5.6258      ?      ? 
1 1 1    2   11   12 o   45.711   6.1297   18.463   3.9411   16.166   7.6254   19.300   4.6036   43.085   10.800   48.336   5.8008 -5.251163 12.25935 
1 1 1    2   11   13 o  289.716   8.5178  667.422   23.793  768.596   78.909  657.304   24.954  297.387   16.161  282.045   5.3887 15.34216 17.03569 
1 1 1    2   11   14 o  110.795   12.797  117.237   15.487  120.446   16.826   99.436   39.623  120.086   8.5339  101.504   24.130 18.58286 25.59429 
1 1 1    2   11   15 o   92.106   4.7156   71.991   6.7164   66.685   11.396   74.815   8.3137   89.208   7.7808   95.003   5.3299 -5.795288 9.431195 
1 1 1    2   11   16 o   94.141   5.3329   73.826   8.2429   0.0000   0.0000   73.826   8.2429  ?   ?    94.141   5.3329      ?      ? 
1 1 1    2   11   17 o  118.177   4.5197  118.104   8.6734  109.480   12.963  125.093   11.671  114.019   6.9245  122.335   5.8104 -8.315750 9.039307 
1 1 1    2   11   18 o  134.149   5.6614  152.551   12.154  158.847   19.648  148.648   15.469  135.826   8.8106  132.472   7.1120 3.354141 11.32286 
1 1 1    2   11   19 o   67.437   5.0817   37.572   5.2277   35.871   6.2618   41.486   9.4970   65.367   5.8344   69.507   8.3219 -4.139458 10.16334 
1 1 1    2   11   20 o   21.229   5.8509   2.3734   2.5560   1.9724   2.9112   3.7224   5.3398   18.136   6.9627   24.322   9.4050 -6.185553 11.70190 
1 1 1    2   11   21 o   58.352   4.4475   28.985   4.2585   29.681   5.9738   28.265   6.0721   59.108   6.1556   57.595   6.4211 1.512878 8.895055 
1 1 1    2   12    0 o   80.192   5.5169   48.996   5.7469   59.808   13.648   46.666   6.3361   85.060   9.7723   75.324   5.1233 9.736473 11.03386 
1 1 1    2   12    1 o  308.732   5.2229  784.464   26.298  794.173   39.657  776.844   35.133  310.370   7.7822  307.094   6.9680 3.275696 10.44585 
1 1 1    2   12    2 o  333.960   5.6974  921.859   31.142  953.741   42.859  886.198   45.328  340.161   7.6740  327.760   8.4231 12.40115 11.39470 
1 1 1    2   12    3 o  265.380   4.6560  580.395   20.264  589.903   28.140  570.153   29.205  267.662   6.4033  263.098   6.7609 4.563904 9.311915 
1 1 1    2   12    4 o  168.221   3.6173  231.176   9.7655  240.351   15.690  225.374   12.476  170.892   5.5921  165.550   4.5901 5.341934 7.234690 
1 1 1    2   12    5 o  380.234   5.8866  1193.35   36.746  1209.34   52.406  1177.89   51.539  382.735   8.3395  377.733   8.3102 5.002411 11.77312 
1 1 1    2   12    6 o   77.208   6.2855   49.102   7.9678   0.0000   0.0000   49.102   7.9678  ?   ?    77.208   6.2855      ?      ? 
1 1 1    2   12    7 o  118.675   4.5292  114.496   7.9722  119.671   15.072  112.486   9.3937  120.421   7.6232  116.930   4.8930 3.491020 9.058431 
1 1 1    2   12    8 o   83.126   4.8588   56.685   6.5781   59.441   10.053   54.621   8.6989   84.863   7.2151   81.390   6.5096 3.472847 9.717667 
1 1 1    2   12    9 o  240.641   6.1927  466.695   18.956  500.397   44.872  459.374   20.914  245.127   11.149  236.155   5.3938 8.972336 12.38543 
1 1 1    2   12   10 o  101.777   5.3967   70.460   5.3628  106.834   18.790   67.234   5.5955  113.158   10.114   90.396   3.7701 22.76247 10.79340 
1 1 1    2   12   11 o  110.492   4.3412  101.962   7.4433   97.651   12.675  104.232   9.1960  108.561   7.1109  112.423   4.9820 -3.862511 8.682449 
1 1 1    2   12   12 o  203.273   5.8794  331.971   14.249  363.133   36.694  326.438   15.462  207.635   10.764  198.910   4.7346 8.725616 11.75888 
1 1 1    2   12   13 o  152.136   5.5162  179.896   8.7433  210.195   26.818  176.292   9.2486  157.990   10.339  146.281   3.8508 11.70973 11.03244 
1 1 1    2   12   14 o   23.400   6.6229   2.1936   3.9769  -1.5437   6.4870   4.4440   5.0338   21.477   9.4609   25.323   9.2706 -3.845808 13.24585 
1 1 1    2   12   15 o   71.958   5.3206   44.135   5.6014   42.759   10.580   44.671   6.6027   70.704   9.1139   73.211   5.4929 -2.507095 10.64122 
1 1 1    2   12   16 f   65.959   9.3962   37.334   10.176   37.334   10.176   0.0000   0.0000   65.959   9.3962  ?   ?       ?      ? 
1 1 1    2   12   17 o   86.445   5.2359   62.275   7.4314   0.0000   0.0000   62.275   7.4314  ?   ?    86.445   5.2359      ?      ? 
1 1 1    2   12   18 o   77.296   5.1964   52.651   6.3089   40.002   9.5893   62.305   8.3773   68.356   8.5442   86.236   5.9166 -17.88078 10.39279 
1 1 1    2   12   19 o   62.302   6.2658   35.534   5.4874   30.492   10.065   37.666   6.5458   57.718   11.023   66.885   5.9606 -9.167290 12.53168 
1 1 1    2   12   20 o  160.558   7.9463  222.071   20.948   0.0000   0.0000  222.071   20.948  ?   ?   160.558   7.9463      ?      ? 
1 1 1    2   12   21 f   38.347   5.4261   13.079   3.2865   12.747   4.4474   13.480   4.8780   37.888   7.4148   38.805   7.9241 -0.9169540 10.85219 
1 1 1    2   13    0 f  189.131   3.8138  292.222   11.286  301.301   19.257  287.473   13.929  191.287   6.1315  186.974   4.5372 4.312744 7.627648 
1 1 1    2   13    1 o  159.037   4.1195  195.446   8.8669  231.199   19.788  186.463   9.9185  167.464   7.1967  150.611   4.0110 16.85284 8.238958 
1 1 1    2   13    2 o  190.107   3.8014  295.432   11.551  305.975   18.753  288.987   14.662  192.773   5.9248  187.443   4.7643 5.329865 7.602764 
1 1 1    2   13    3 o  113.289   8.4623  106.011   15.740   0.0000   0.0000  106.011   15.740  ?   ?   113.289   8.4623      ?      ? 
1 1 1    2   13    4 f   77.189   4.5196   48.874   5.7070   43.356   7.8215   55.157   8.3458   72.542   6.5670   81.836   6.2113 -9.294640 9.039107 
1 1 1    2   13    5 o  176.205   5.2617  259.566   14.261  246.548   24.659  266.109   17.481  172.670   8.6979  179.739   5.9237 -7.068451 10.52345 
1 1 1    2   13    6 o  147.666   3.8792  174.348   8.3297  190.831   16.437  168.651   9.6624  152.125   6.5807  143.206   4.1094 8.918823 7.758459 
1 1 1    2   13    7 o   91.431   5.6467   68.893   8.4767   0.0000   0.0000   68.893   8.4767  ?   ?    91.431   5.6467      ?      ? 
1 1 1    2   13    8 o  188.075   5.2438  289.503   15.807  304.987   25.555  279.908   20.117  191.989   8.1071  184.162   6.6532 7.826904 10.48761 
1 1 1    2   13    9 o  149.219   4.6454  180.624   11.025  170.501   13.792  198.539   18.348  143.664   5.8471  154.774   7.2202 -11.10944 9.290848 
1 1 1    2   13   10 o   85.895   4.8798   60.830   6.8819   0.0000   0.0000   60.830   6.8819  ?   ?    85.895   4.8798      ?      ? 
1 1 1    2   13   11 o  111.741   5.8186   87.614   6.6849  126.989   21.844   83.545   7.0218  122.801   10.834  100.681   4.2478 22.12014 11.63718 
1 1 1    2   13   12 o  196.075   5.8498  308.095   13.499  339.440   35.369  302.750   14.604  200.604   10.738  191.547   4.6436 9.057083 11.69951 
1 1 1    2   13   13 o   69.482   5.7559   40.911   6.4953   36.627   9.5654   44.576   8.8480   65.939   8.8353   73.025   7.3796 -7.086281 11.51172 
1 1 1    2   13   14 o   66.360   6.2656   35.659   6.5947   44.960   11.243   30.781   8.1427   72.463   9.4495   60.258   8.2303 12.20470 12.53119 
1 1 1    2   13   16 f  156.484   5.1986  197.644   9.7538  219.938   24.973  193.631   10.595  160.074   9.5020  152.894   4.2207 7.179779 10.39725 
1 1 1    2   13   17 o  100.000   4.7726   85.707   7.5809   78.049   12.044   90.732   9.7557   95.865   7.6521  104.135   5.7059 -8.269936 9.545241 
1 1 1    2   13   18 o  119.761   8.4903  124.056   16.695  124.056   16.695   0.0000   0.0000  119.761   8.4903  ?   ?       ?      ? 
1 1 1    2   13   19 o  154.644   5.0540  205.768   11.895  202.882   21.080  207.117   14.409  152.575   8.4149  156.714   5.5999 -4.138763 10.10793 
1 1 1    2   13   20 o  170.620   5.1983  246.697   12.442  252.351   25.335  244.900   14.283  170.169   9.0680  171.071   5.0853 -0.9026337 10.39652 
1 1 1    2   14    0 f  184.519   4.9315  278.980   13.658  276.266   16.258  285.488   25.174  183.181   5.4058  185.857   8.2497 -2.676041 9.863096 
1 1 1    2   14    1 f   89.254   5.5992   65.605   8.2052   0.0000   0.0000   65.605   8.2052  ?   ?    89.254   5.5992      ?      ? 
1 1 1    2   14    2 o  253.750   4.5060  530.448   18.766  517.441   26.125  544.315   26.975  250.541   6.3509  256.958   6.3939 -6.416641 9.011970 
1 1 1    2   14    3 o   52.388   5.2510   20.527   4.2861   30.401   7.6770   16.056   5.1662   60.667   7.7073   44.108   7.1337 16.55886 10.50196 
1 1 1    2   14    4 o   99.776   4.4441   80.553   6.7506   86.221   12.260   78.087   8.0867  102.167   7.3090   97.385   5.0576 4.781837 8.888226 
1 1 1    2   14    5 o  144.504   4.2987  171.918   9.7508  172.994   16.421  171.332   12.119  144.762   6.9087  144.245   5.1171 0.5167999 8.597363 
1 1 1    2   14    6 o  186.905   4.5684  284.153   12.334  297.002   24.323  279.706   14.310  189.483   7.8181  184.327   4.7284 5.155914 9.136720 
1 1 1    2   14    7 o  173.438   5.8273  248.423   16.594   0.0000   0.0000  248.423   16.594  ?   ?   173.438   5.8273      ?      ? 
1 1 1    2   14    8 o   75.455   5.3982   46.930   6.4585   48.437   10.687   46.063   8.1062   76.303   8.5306   74.607   6.6176 1.696609 10.79642 
1 1 1    2   14    9 o   85.031   5.0357   59.278   6.9892   53.023   9.3098   67.356   10.580   79.955   7.0918   90.108   7.1513 -10.15337 10.07149 
1 1 1    2   14   10 o  233.391   6.2618  437.779   15.667  476.912   45.710  432.570   16.677  237.696   11.713  229.085   4.4337 8.610596 12.52367 
1 1 1    2   14   11 o  192.873   5.1140  305.717   13.631  315.230   28.569  302.913   15.511  194.186   8.9606  191.559   4.9316 2.627029 10.22801 
1 1 1    2   14   12 o   92.372   5.6931   71.632   8.6311   70.061   12.274   73.168   12.140   91.336   8.1844   93.407   7.9158 -2.071045 11.38617 
1 1 1    2   14   13 o   39.710   6.5333   14.807   3.7389   11.086   7.8357   15.904   4.2545   35.798   11.638   43.623   5.9401 -7.825050 13.06654 
1 1 1    2   14   14 o   87.181   5.4517   59.474   6.3144   72.682   14.489   56.377   7.0156   92.035   9.5887   82.326   5.1903 9.708771 10.90332 
1 1 1    2   14   15 o  148.875   5.8128  171.042   8.6858  211.049   27.990  166.779   9.1369  155.759   10.945  141.991   3.9192 13.76746 11.62555 
1 1 1    2   14   16 o   66.637   5.6300   39.456   5.4938   34.068   10.005   41.782   6.5736   62.627   9.7299   70.648   5.6671 -8.021473 11.26001 
1 1 1    2   14   17 o   65.027   5.8616   32.835   5.1222   43.241   11.720   30.378   5.6949   69.953   10.204   60.101   5.7712 9.852177 11.72325 
1 1 1    2   14   18 o   47.938   6.8853   21.480   4.5723   19.036   9.2726   22.265   5.2557   44.626   12.273   51.250   6.2459 -6.623856 13.77056 
1 1 1    2   14   19 o   71.396   5.8140   43.112   6.8154   0.0000   0.0000   43.112   6.8154  ?   ?    71.396   5.8140      ?      ? 
1 1 1    2   15    0 o  258.947   4.5201  550.611   18.946  539.327   24.681  566.798   29.560  255.822   5.8761  262.073   6.8699 -6.250320 9.040119 
1 1 1    2   15    1 o  328.522   6.4293  891.078   33.434  882.507   41.949  906.003   55.356  326.757   7.8192  330.288   10.208 -3.531708 12.85851 
1 1 1    2   15    2 o  213.690   5.9379  366.239   16.470  359.078   18.266  397.380   38.090  208.796   5.3281  218.583   10.613 -9.786835 11.87574 
1 1 1    2   15    3 o  256.510   4.5420  542.089   19.006  553.318   28.670  533.283   25.387  258.800   6.7472  254.221   6.0822 4.578735 9.083920 
1 1 1    2   15    4 o  120.991   5.9784  125.633   10.434  113.032   19.803  130.475   12.276  116.287   10.372  125.694   5.9483 -9.406799 11.95672 
1 1 1    2   15    5 o  165.238   5.6765  225.515   15.400   0.0000   0.0000  225.515   15.400  ?   ?   165.238   5.6765      ?      ? 
1 1 1    2   15    6 o   62.512   5.7171   32.779   5.7347   30.860   8.9748   34.103   7.4552   60.864   8.9809   64.160   7.0771 -3.295788 11.43423 
1 1 1    2   15    7 o   50.207   9.0060   13.341   6.2970   7.8555   6.8818   41.558   15.609   31.839   10.918   68.575   14.325 -36.73579 18.01197 
1 1 1    2   15    8 o   32.521   9.4689   9.0207   5.3629   0.0000   0.0000   9.0207   5.3629  ?   ?    32.521   9.4689      ?      ? 
1 1 1    2   15    9 o   51.695   21.929   7.9251   32.327   7.9251   32.327   0.0000   0.0000   51.695   21.929  ?   ?       ?      ? 
1 1 1    2   15   10 o   77.432   8.6311   50.282   10.973   50.282   10.973   0.0000   0.0000   77.432   8.6311  ?   ?       ?      ? 
1 1 1    2   15   11 o  187.987   6.1054  281.561   12.683  320.774   36.000  276.004   13.552  193.280   11.344  182.695   4.5178 10.58485 12.21087 
1 1 1    2   15   12 o   72.306   6.0023   39.499   6.3227   55.930   13.017   34.424   7.2334   80.611   9.8348   64.001   6.8837 16.61027 12.00450 
1 1 1    2   15   13 o   33.849   6.4665   5.0298   2.8046   20.349   8.2024   3.0017   2.9845   47.517   10.763   20.181   7.1706 27.33596 12.93305 
1 1 1    2   15   14 o  157.525   5.0413  206.356   13.038   0.0000   0.0000  206.356   13.038  ?   ?   157.525   5.0413      ?      ? 
1 1 1    2   15   15 o   89.897   5.6814   69.193   8.3490   64.816   12.110   73.157   11.526   86.985   8.4796   92.809   7.5638 -5.823692 11.36287 
1 1 1    2   15   16 o   45.532   6.7180   16.643   4.0397   21.878   9.3009   15.426   4.4848   48.347   11.817   42.716   6.3945 5.630760 13.43590 
1 1 1    2   15   17 o  129.006   5.9234  133.916   9.5543  161.245   23.513  128.511   10.457  134.193   10.672  123.819   5.1435 10.37395 11.84685 
1 1 1    2   15   18 o   67.783   6.1331   39.211   5.6588   42.394   12.121   38.323   6.3990   68.275   10.813   67.292   5.7918 0.9833527 12.26618 
1 1 1    2   16    0 o   72.045   4.6226   41.886   5.2531   46.719   8.9458   39.343   6.4898   75.073   7.2577   69.018   5.7270 6.054237 9.245160 
1 1 1    2   16    1 o   67.384   4.8674   37.017   5.1687   39.657   8.7504   35.603   6.4055   69.126   7.7099   65.642   5.9434 3.484306 9.734873 
1 1 1    2   16    2 o  200.550   6.2690  315.237   13.574  309.078   14.440  362.033   39.802  193.671   4.5410  207.429   11.687 -13.75885 12.53806 
1 1 1    2   16    3 o  248.373   4.9562  496.135   18.006  479.180   20.959  543.911   35.183  240.982   5.2972  255.764   8.3782 -14.78287 9.912390 
1 1 1    2   16    4 o   56.008   6.2383   27.837   5.3238   20.246   8.0632   33.703   7.0885   48.236   10.481   63.780   6.7691 -15.54461 12.47661 
1 1 1    2   16    5 o   96.185   5.0623   77.508   7.8218   73.259   12.217   80.460   10.182   93.807   7.9322   98.564   6.2920 -4.756714 10.12469 
1 1 1    2   16    6 o   63.457   5.6028   31.329   5.5093   40.131   9.9693   27.459   6.6104   69.370   8.7529   57.544   6.9966 11.82642 11.20565 
1 1 1    2   16    7 o   84.378   7.5708   59.251   10.488   59.251   10.488   0.0000   0.0000   84.378   7.5708  ?   ?       ?      ? 
1 1 1    2   16    8 o   93.188   5.1869   70.386   7.3674   77.452   13.420   67.338   8.8144   96.227   8.4943   90.150   5.9551 6.076141 10.37377 
1 1 1    2   16    9 o  193.711   5.2587  311.014   16.725   0.0000   0.0000  311.014   16.725  ?   ?   193.711   5.2587      ?      ? 
1 1 1    2   16   10 f  123.918   4.5869  128.699   9.3154  122.436   13.343  134.653   13.011  120.886   6.7227  126.951   6.2422 -6.064621 9.173859 
1 1 1    2   16   11 o   76.847   5.1498   48.316   5.3784   51.782   11.625   47.372   6.0666   78.102   9.0657   75.591   4.8881 2.511574 10.29958 
1 1 1    2   16   12 o  109.984   5.0152   99.411   7.2915  106.425   16.341   97.668   8.1475  111.501   8.9263  108.467   4.5750 3.034081 10.03044 
1 1 1    2   16   13 o   61.010   6.1253   35.204   5.2771   24.652   9.0019   40.730   6.5138   52.229   10.852   69.791   5.6845 -17.56234 12.25062 
1 1 1    2   16   14 o   66.774   5.9693   41.510   5.7756   29.041   9.3857   49.109   7.3272   56.959   10.420   76.589   5.8269 -19.62988 11.93866 
1 1 1    2   16   15 o   72.288   6.4179   42.941   7.2005   53.682   12.922   38.105   8.6714   77.979   10.093   66.597   7.9304 11.38177 12.83587 
1 1 1    2   16   16 f   70.379   5.8681   40.821   5.6598   46.925   12.223   39.155   6.3857   72.586   10.256   68.172   5.7050 4.413445 11.73623 
1 1 1    2   16   17 o   28.410   7.0891   6.5521   3.4414   4.8640   8.7912   6.8576   3.7399   29.097   11.802   27.723   7.8570 1.373604 14.17811 
1 1 1    2   17    0 o  190.602   5.2820  292.091   13.758  319.089   29.707  284.719   15.523  195.459   9.2570  185.744   5.0899 9.714951 10.56404 
1 1 1    2   17    1 o   84.441   9.0546   59.516   12.553   0.0000   0.0000   59.516   12.553  ?   ?    84.441   9.0546      ?      ? 
1 1 1    2   17    2 f  259.723   5.0922  545.303   19.601  526.833   23.010  594.170   37.427  252.495   5.5503  266.951   8.5390 -14.45654 10.18437 
1 1 1    2   17    3 o  162.492   6.2363  221.227   16.293  218.232   25.681  223.244   21.079  161.262   9.6993  163.721   7.8415 -2.459030 12.47259 
1 1 1    2   17    4 o   50.341   6.0983   21.248   4.7596   22.526   7.8667   20.510   5.9779   51.012   9.7480   49.669   7.3303 1.342377 12.19659 
1 1 1    2   17    5 o   52.367   10.142   23.796   8.4048   23.796   8.4048   0.0000   0.0000   52.367   10.142  ?   ?       ?      ? 
1 1 1    2   17    6 o   97.181   6.7645   79.800   10.751   89.376   15.439   70.788   14.979  102.963   9.1328   91.400   9.9813 11.56305 13.52905 
1 1 1    2   17    7 o   99.991   4.5522   80.590   7.3025   71.454   9.2114   96.044   11.980   92.695   6.0525  107.287   6.8013 -14.59211 9.104373 
1 1 1    2   17    8 o   47.630   13.365   7.1567   4.9045   46.562   37.133   6.4570   4.9479   67.231   25.076   28.029   9.2548 39.20210 26.72934 
1 1 1    2   17    9 o   33.320   7.4522   9.5939   4.5287   7.8549   7.5298   10.579   5.6686   31.953   11.386   34.687   9.6181 -2.733582 14.90450 
1 1 1    2   17   10 o   67.903   9.1288   39.512   10.177   39.512   10.177   0.0000   0.0000   67.903   9.1288  ?   ?       ?      ? 
1 1 1    2   17   11 o   55.188   11.074   27.305   9.6849   27.305   9.6849   0.0000   0.0000   55.188   11.074  ?   ?       ?      ? 
1 1 1    2   17   12 o   33.013   6.6639   5.2592   2.7475   18.487   8.2902   3.6270   2.9121   44.809   11.277   21.216   7.1034 23.59307 13.32776 
1 1 1    2   17   13 o   87.277   5.4626   63.666   7.8277   0.0000   0.0000   63.666   7.8277  ?   ?    87.277   5.4626      ?      ? 
1 1 1    2   17   14 o   49.329   6.7668   22.528   4.3252   20.104   9.4933   23.163   4.8588   46.148   12.304   52.510   5.6357 -6.361500 13.53356 
1 1 1    2   17   15 o   28.388   7.0531   5.9204   3.1654   7.5316   8.4094   5.6545   3.4167   31.369   11.884   25.407   7.6003 5.962137 14.10624 
1 1 1    2   17   16 o   24.964   6.5500   4.5668   3.8540  -6.6575   8.6598   7.3391   4.3038   21.271   9.9505   28.657   8.5205 -7.385920 13.10007 
1 1 1    2   17   17 o   97.165   5.1905   83.937   7.7116   74.620   13.127   88.848   9.5294   91.928   8.6970  102.402   5.6679 -10.47385 10.38092 
1 1 1    2   18    0 o   78.280   6.3760   48.637   7.8478   42.004   9.5698   62.257   13.713   70.767   8.2364   85.794   9.7353 -15.02717 12.75204 
1 1 1    2   18    1 o  131.651   5.3584  143.622   11.582   0.0000   0.0000  143.622   11.582  ?   ?   131.651   5.3584      ?      ? 
1 1 1    2   18    2 o   76.239   7.6641   48.664   9.5935   48.664   9.5935   0.0000   0.0000   76.239   7.6641  ?   ?       ?      ? 
1 1 1    2   18    3 o  181.990   5.3693  271.773   13.666  266.772   15.604  288.232   28.309  179.391   5.2979  184.589   9.3407 -5.198669 10.73853 
1 1 1    2   18    4 o   75.134   9.6215   51.226   9.0531   48.352   20.524   51.920   10.087   71.595   17.587   78.673   7.8094 -7.078499 19.24305 
1 1 1    2   18    5 o   24.903   10.166   2.3069   6.5743   2.3069   6.5743   0.0000   0.0000   24.903   10.166  ?   ?       ?      ? 
1 1 1    2   18    6 o   57.366   10.521   29.297   9.5447   29.297   9.5447   0.0000   0.0000   57.366   10.521  ?   ?       ?      ? 
1 1 1    2   18    7 o   94.725   5.8769   74.731   9.1401   0.0000   0.0000   74.731   9.1401  ?   ?    94.725   5.8769      ?      ? 
1 1 1    2   18    8 o  107.916   5.7103   97.264   10.118   0.0000   0.0000   97.264   10.118  ?   ?   107.916   5.7103      ?      ? 
1 1 1    2   18    9 o   27.645   7.2934   4.5243   4.1125   7.9789   7.6867   3.1389   4.8678   32.074   11.496   23.215   8.9790 8.859211 14.58688 
1 1 1    2   18   10 o   69.079   5.8638   41.250   6.3942   39.168   10.428   42.504   8.0943   67.251   9.4446   70.907   6.9526 -3.656708 11.72768 
1 1 1    2   18   11 o   69.968   5.4199   44.245   5.3148   36.093   10.178   47.301   6.2319   64.587   9.5983   75.349   5.0374 -10.76201 10.83984 
1 1 1    2   18   12 o   35.047   7.8397   11.210   5.0537   8.3667   8.5812   12.720   6.2532   32.695   12.082   37.399   9.9931 -4.704002 15.67938 
1 1 1    2   18   13 o  166.292   4.2215  227.012   11.002  214.073   13.501  252.592   18.983  159.958   5.1406  172.625   6.6977 -12.66765 8.443007 
1 1 1    2   18   14 o  128.614   5.4331  138.036   9.0141  149.919   20.829  135.298   9.9989  130.063   9.7539  127.165   4.7891 2.898300 10.86616 
1 1 1    2   18   15 o   28.801   7.4274   0.7888   4.7498   15.407   9.1433  -4.6139   5.5586   40.409   12.504   17.194   8.0198 23.21445 14.85481 
1 1 1    2   19    0 o  116.256   6.7738  100.148   10.472   90.323   11.552  145.419   24.798  103.721   6.7835  128.792   11.727 -25.07081 13.54769 
1 1 1    2   19    1 o  174.216   5.5300  256.022   15.674  258.541   23.863  254.110   20.786  174.647   8.3220  173.785   7.2849 0.8623199 11.06009 
1 1 1    2   19    2 o   46.937   8.4779   24.451   5.6699   3.0547   16.713   27.234   6.0273   36.779   15.689   57.094   6.4297 -20.31482 16.95577 
1 1 1    2   19    3 o  128.076   5.5873  136.410   11.749   0.0000   0.0000  136.410   11.749  ?   ?   128.076   5.5873      ?      ? 
1 1 1    2   19    4 o   18.741   5.9025  -1.1549   3.1785  -1.0488   6.4358  -1.1891   3.6554   21.635   9.4798   15.846   7.0349 5.789273 11.80491 
1 1 1    2   19    5 o   30.920   11.252   7.2362   7.4003   7.2362   7.4003   0.0000   0.0000   30.920   11.252  ?   ?       ?      ? 
1 1 1    2   19    6 o   32.843   6.3101   8.7829   4.7973  -7.4818   7.9366   18.146   6.0218   20.137   9.4539   45.549   8.3602 -25.41170 12.62016 
1 1 1    2   19    7 o  148.186   8.0714  205.311   18.084  143.766   28.640  246.116   23.320  126.259   13.816  170.112   8.3494 -43.85373 16.14271 
1 1 1    2   19    8 o   58.530   11.204   31.171   10.375   31.171   10.375   0.0000   0.0000   58.530   11.204  ?   ?       ?      ? 
1 1 1    2   19    9 o   56.998   6.7356   28.589   5.8731   28.029   9.7591   28.906   7.3538   55.654   11.070   58.341   7.6771 -2.687069 13.47126 
1 1 1    2   19   10 o   87.957   7.5031   69.607   10.587   78.751   14.291   58.486   15.761   95.288   9.1345   80.625   11.906 14.66297 15.00628 
1 1 1    2   19   11 o   75.556   6.0347   49.289   7.0759   49.442   12.135   49.210   8.7098   75.015   9.8526   76.097   6.9712 -1.081841 12.06945 
1 1 1    2   19   12 o   24.148   5.5839   5.3895   2.9971 -20.2869   9.9710   7.9398   3.1425   18.281   9.0382   30.016   6.5597 -11.73473 11.16776 
1 1 1    2   19   13 o   27.837   6.8262   6.5964   3.1826   1.4960   9.1982   7.2900   3.3921   27.037   11.589   28.638   7.2170 -1.601349 13.65243 
1 1 1    2   19   14 o   46.345   7.3500   19.103   4.2108   19.645   10.757   19.005   4.5760   45.198   13.478   47.492   5.8684 -2.294662 14.70001 
1 1 1    2   20    0 o   59.512   5.6643   26.809   4.9317   37.454   10.064   23.445   5.6577   66.141   9.2670   52.882   6.5161 13.25894 11.32862 
1 1 1    2   20    1 o   22.296   9.7881  -1.1701   6.8903  -1.1701   6.8903   0.0000   0.0000   22.296   9.7881  ?   ?       ?      ? 
1 1 1    2   20    2 f   17.182   5.6461  -1.7903   2.7421  -5.0208   7.2952  -1.2587   2.9591   20.402   9.4015   13.962   6.2550 6.440072 11.29213 
1 1 1    2   20    3 o   88.822   5.0158   66.372   7.2416   54.576   9.9744   79.519   10.531   80.333   7.5623   97.311   6.5911 -16.97800 10.03150 
1 1 1    2   20    4 o   48.263   6.6334   20.256   4.7434   21.026   8.6621   19.926   5.6690   47.984   11.199   48.542   7.1129 -0.5578918 13.26687 
1 1 1    2   20    5 o   76.217   10.718   51.252   13.412   0.0000   0.0000   51.252   13.412  ?   ?    76.217   10.718      ?      ? 
1 1 1    2   20    6 o   99.643   5.6288   80.602   8.6692   73.432   10.426   96.662   15.604   93.294   6.8068  105.992   8.9666 -12.69843 11.25755 
1 1 1    2   20    7 o   31.360   11.742   7.1893   8.1566   7.1893   8.1566   0.0000   0.0000   31.360   11.742  ?   ?       ?      ? 
1 1 1    2   20    8 o   66.393   6.0524   34.884   6.0186   46.367   11.687   30.740   7.0213   72.682   9.7930   60.105   7.1149 12.57778 12.10479 
1 1 1    2   20    9 o  113.279   5.4098  110.874   9.9224  101.410   14.898  118.419   13.302  108.440   8.3677  118.117   6.8590 -9.676598 10.81967 
1 1 1    2   20   10 o   57.714   11.858   31.294   10.860   31.294   10.860   0.0000   0.0000   57.714   11.858  ?   ?       ?      ? 
1 1 1    2   20   11 o   43.779   9.1939   17.308   6.3982   0.0000   0.0000   17.308   6.3982  ?   ?    43.779   9.1939      ?      ? 
1 1 1    2   20   12 o   57.416   7.3199   35.284   5.5128   19.778   10.821   40.719   6.4065   45.258   13.523   69.574   5.6084 -24.31550 14.63978 
1 1 1    2   21    0 f  115.355   4.6960  111.097   8.8544   98.896   11.940  126.006   13.199  108.347   6.7118  122.364   6.5696 -14.01741 9.391945 
1 1 1    2   21    1 o   88.303   8.2094   74.382   8.3898   61.888   19.537   77.207   9.2900   80.595   15.325   96.011   5.8933 -15.41574 16.41880 
1 1 1    2   21    2 o   93.546   5.6903   73.221   8.7398   0.0000   0.0000   73.221   8.7398  ?   ?    93.546   5.6903      ?      ? 
1 1 1    2   21    3 o   27.288   7.2933   5.0072   3.7637   4.7078   8.7740   5.0747   4.1665   29.537   11.857   25.040   8.4961 4.496677 14.58656 
1 1 1    2   21    4 o   77.784   6.6046   52.092   8.2383   50.092   10.500   55.296   13.288   76.291   8.3825   79.277   10.209 -2.986557 13.20924 
1 1 1    2   21    5 o   19.356   6.1616  -0.8739   3.4739  -5.6011   8.0178   0.2186   3.8545   21.028   9.7480   17.684   7.5390 3.343807 12.32317 
1 1 1    2   21    6 o   94.910   12.997   74.065   8.7810  117.360   40.833   71.966   8.9913   97.355   25.310   92.465   5.9225 4.889290 25.99401 
1 1 1    2   21    7 o   39.274   7.6947   14.969   5.8258   3.9922   9.3877   21.844   7.4294   29.318   12.079   49.229   9.5362 -19.91037 15.38943 
1 1 1    2   21    8 o  102.917   5.9244   89.609   10.011   0.0000   0.0000   89.609   10.011  ?   ?   102.917   5.9244      ?      ? 
1 1 1    2   21    9 o   55.109   10.165   32.341   9.6157   38.954   11.955   20.225   16.182   64.650   11.693   45.567   16.631 19.08317 20.33020 
1 1 1    2   21   10 o   99.513   9.2378   86.683   15.093   86.683   15.093   0.0000   0.0000   99.513   9.2378  ?   ?       ?      ? 
1 1 1    2   21   11 o   78.703   10.867   56.794   14.043   56.794   14.043   0.0000   0.0000   78.703   10.867  ?   ?       ?      ? 
1 1 1    2   22    0 o   77.023   5.9611   53.862   6.7990   44.259   11.934   58.477   8.2729   70.752   10.273   83.295   6.0493 -12.54232 11.92214 
1 1 1    2   22    1 o   78.742   5.5135   54.243   6.5447   50.230   11.588   56.122   7.9308   75.845   9.3053   81.639   5.9168 -5.793571 11.02709 
1 1 1    2   22    2 o   12.236   5.7295  -2.7723   2.8831   0.0000   0.0000  -2.7723   2.8831  ?   ?    12.236   5.7295      ?      ? 
1 1 1    2   22    3 o   69.035   10.984   42.916   12.450   42.916   12.450   0.0000   0.0000   69.035   10.984  ?   ?       ?      ? 
1 1 1    2   22    4 o   14.186   7.1403 -22.2010   7.5619 -22.2010   7.5619   0.0000   0.0000   14.186   7.1403  ?   ?       ?      ? 
1 1 1    2   22    5 o   31.965   8.0426   6.1747   4.3847   14.499   10.177   4.2773   4.8588   39.524   13.279   24.407   9.0772 15.11667 16.08521 
1 1 1    2   22    6 o   89.352   5.4825   66.398   7.0262   74.083   14.128   63.872   8.0988   91.664   9.3870   87.041   5.6671 4.623589 10.96504 
1 1 1    2   22    7 o   55.996   7.7339   29.028   6.2532   28.256   11.788   29.330   7.3766   53.695   13.411   58.297   7.7067 -4.601913 15.46788 
1 1 1    2   22    8 o   65.639   7.5110   37.750   7.3720   42.587   13.209   35.562   8.8842   67.266   12.418   64.012   8.4532 3.254135 15.02210 
1 1 1    2   23    0 o   55.894   11.671   19.901   6.2845   56.528   26.727   17.757   6.4658   67.639   21.445   44.150   9.2175 23.48920 23.34204 
1 1 1    2   23    1 o   82.415   5.8927   57.469   7.9737   0.0000   0.0000   57.469   7.9737  ?   ?    82.415   5.8927      ?      ? 
1 1 1    2   23    2 o   96.619   6.0820   78.954   9.6482   0.0000   0.0000   78.954   9.6482  ?   ?    96.619   6.0820      ?      ? 
1 1 1    2   23    3 o  119.938   8.7919  124.893   17.313   0.0000   0.0000  124.893   17.313  ?   ?   119.938   8.7919      ?      ? 
1 1 1    2   23    4 o   28.270   7.3258   6.4308   4.6407 -13.3086   12.759   9.4402   4.9819   24.179   11.536   32.361   9.0322 -8.182165 14.65152 
1 1 1    2   23    5 f   31.111   8.2477   7.0705   4.7004   9.2877   11.112   6.5873   5.1874   34.456   13.499   27.767   9.4797 6.688990 16.49540 
1 1 1    3    0    0 o  288.157   5.0264  683.612   33.585  683.612   33.585  683.612   33.585  288.157   7.1084  288.157   7.1084 0.000000 0.000000 
1 1 1    3    0    1 o   21.172   8.9329   3.8827   7.7527   3.8827   7.7527   3.8827   7.7527   21.172   12.633   21.172   12.633 0.000000 0.000000 
1 1 1    3    0    2 o  282.740   4.8642  657.951   31.891  657.951   31.891  657.951   31.891  282.740   6.8790  282.740   6.8790 -0.000000 0.000000 
1 1 1    3    0    3 o  356.225   7.7950  1048.05   64.336  1048.05   64.336  1048.05   64.336  356.225   11.024  356.225   11.024 -0.000000 0.000000 
1 1 1    3    0    5 o  383.990   5.8953  1216.30   52.507  1216.30   52.507  1216.30   52.507  383.990   8.3372  383.990   8.3372 0.000000 0.000000 
1 1 1    3    0    6 o  137.957   3.5106  157.150   11.213  157.150   11.213  157.150   11.213  137.957   4.9647  137.957   4.9647 -0.000000 0.000000 
1 1 1    3    0    7 o  114.258   5.0924  108.831   13.387  108.831   13.387  108.831   13.387  114.258   7.2017  114.258   7.2017 -0.000000 0.000000 
1 1 1    3    0    8 o  139.953   3.2940  161.645   10.677  161.645   10.677  161.645   10.677  139.953   4.6584  139.953   4.6584 0.000000 0.000000 
1 1 1    3    0    9 o  237.218   4.2694  463.872   23.482  463.872   23.482  463.872   23.482  237.218   6.0379  237.218   6.0379 0.000000 0.000000 
1 1 1    3    0   10 f   86.824   3.6183   62.595   7.2366   62.595   7.2366   62.595   7.2366   86.824   5.1171   86.824   5.1171 0.000000 0.000000 
1 1 1    3    0   11 o  197.215   3.6188  320.201   16.546  320.201   16.546  320.201   16.546  197.215   5.1178  197.215   5.1178 0.000000 0.000000 
1 1 1    3    0   12 o  309.823   5.3839  791.040   38.679  791.040   38.679  791.040   38.679  309.823   7.6140  309.823   7.6140 0.000000 0.000000 
1 1 1    3    0   13 o   79.783   5.4954   53.856   9.9587   53.856   9.9587   53.856   9.9587   79.783   7.7717   79.783   7.7717 0.000000 0.000000 
1 1 1    3    0   14 o   70.397   3.9614   41.515   6.3808   41.515   6.3808   41.515   6.3808   70.397   5.6022   70.397   5.6022 0.000000 0.000000 
1 1 1    3    0   15 o  145.180   5.3082  174.953   17.785  174.953   17.785  174.953   17.785  145.180   7.5069  145.180   7.5069 0.000000 0.000000 
1 1 1    3    0   16 o  419.266   6.8134  1457.83   66.251  1457.83   66.251  1457.83   66.251  419.266   9.6356  419.266   9.6356 -0.000000 0.000000 
1 1 1    3    0   17 o   54.256   4.5744   25.280   5.5465   25.280   5.5465   25.280   5.5465   54.256   6.4692   54.256   6.4692 -0.000000 0.000000 
1 1 1    3    0   18 o   97.941   3.8382   79.764   8.6673   79.764   8.6673   79.764   8.6673   97.941   5.4280   97.941   5.4280 0.000000 0.000000 
1 1 1    3    0   19 o   74.287   4.0519   46.439   6.8936   46.439   6.8936   46.439   6.8936   74.287   5.7303   74.287   5.7303 -0.000000 0.000000 
1 1 1    3    0   20 o  193.425   5.5081  313.586   24.647  313.586   24.647  313.586   24.647  193.425   7.7897  193.425   7.7897 -0.000000 0.000000 
1 1 1    3    0   22 o   55.369   4.6810   26.602   5.7906   26.602   5.7906   26.602   5.7906   55.369   6.6199   55.369   6.6199 0.000000 0.000000 
1 1 1    3    0   23 o   77.040   6.5315   52.445   11.239   52.445   11.239   52.445   11.239   77.040   9.2369   77.040   9.2369 -0.000000 0.000000 
1 1 1    3    0   24 o   34.403   6.9974   12.145   4.8475   12.145   4.8475   12.145   4.8475   34.403   9.8959   34.403   9.8959 0.000000 0.000000 
1 1 1    3    1    0 o  233.749   4.0967  449.275   15.669  450.389   21.313  447.964   23.116  234.078   5.5454  233.420   6.0316 0.6583252 8.193453 
1 1 1    3    1    1 o  304.499   5.2524  762.861   26.254  757.839   37.417  767.732   36.848  303.504   7.5087  305.493   7.3464 -1.988708 10.50474 
1 1 1    3    1    2 o  331.402   5.7400  901.625   31.172  872.882   42.527  934.999   45.824  325.723   7.9520  337.082   8.2799 -11.35956 11.48001 
1 1 1    3    1    3 o  492.854   13.137  1936.55   84.562  1874.56   93.770  2206.49  195.684  475.754   12.004  509.954   23.371 -34.20038 26.27415 
1 1 1    3    1    4 o  209.673   3.9484  361.523   13.519  361.357   18.197  361.727   20.198  209.639   5.2867  209.708   5.8662 -0.6918335E-01 7.896877 
1 1 1    3    1    5 o  334.502   6.1344  932.404   31.313  905.173   55.273  945.273   37.999  330.426   10.188  338.579   6.8355 -8.152985 12.26884 
1 1 1    3    1    6 o  119.942   3.5480  118.332   6.9463  116.054   9.2937  121.216   10.456  118.662   4.7702  121.221   5.2534 -2.558769 7.096038 
1 1 1    3    1    7 o   8.1401   2.6519  -0.8537   0.7974  -0.7352   1.0098  -1.0500   1.2997   7.6971   3.5286   8.5831   3.9598 -0.8860373 5.303874 
1 1 1    3    1    8 o   45.803   3.6605   17.235   2.7459   15.709   3.7550   18.989   4.0257   43.630   5.2419   47.975   5.1108 -4.345890 7.321018 
1 1 1    3    1    9 o   94.550   4.2787   74.133   6.3811   72.232   10.542   75.232   8.0166   93.526   6.8650   95.574   5.1087 -2.047783 8.557323 
1 1 1    3    1   10 o  129.951   3.4666  136.333   6.9818  131.371   8.4907  146.693   12.269  126.409   4.0910  133.493   5.5976 -7.083710 6.933160 
1 1 1    3    1   11 o  184.931   3.5165  279.373   10.234  287.515   17.235  274.938   12.719  186.960   5.6146  182.902   4.2354 4.057297 7.032929 
1 1 1    3    1   12 o  326.602   5.4358  878.708   29.114  891.960   42.352  866.835   40.089  328.908   7.8426  324.297   7.5291 4.610382 10.87169 
1 1 1    3    1   13 o  147.837   3.5153  175.313   7.7434  190.473   14.660  169.447   9.1192  152.098   5.8705  143.577   3.8684 8.521042 7.030517 
1 1 1    3    1   14 o  213.954   3.9195  375.558   13.471  383.770   21.498  370.249   17.286  215.805   6.0673  212.102   4.9636 3.703552 7.839009 
1 1 1    3    1   15 o  227.713   3.8790  427.124   14.496  427.074   20.816  427.170   20.199  227.689   5.5681  227.738   5.4019 -0.4888916E-01 7.757909 
1 1 1    3    1   16 o  120.785   3.7309  120.260   7.3824  122.184   10.843  118.599   10.079  121.666   5.4282  119.903   5.1197 1.762230 7.461734 
1 1 1    3    1   17 o  211.343   3.7572  368.772   13.015  369.996   18.989  367.687   17.873  211.638   5.4646  211.048   5.1580 0.5899048 7.514490 
1 1 1    3    1   18 o  104.550   5.0345   87.523   7.4118   84.444   8.4548   97.747   15.404  101.070   5.0950  108.030   8.6847 -6.960258 10.06890 
1 1 1    3    1   19 o  106.867   3.8233   92.752   6.4299  103.132   10.999   87.363   7.9253  111.118   6.0286  102.616   4.7040 8.502586 7.646638 
1 1 1    3    1   20 o   35.672   5.3921   11.139   3.0640   10.003   4.2626   12.353   4.4072   33.709   7.8485   37.635   7.3961 -3.925732 10.78430 
1 1 1    3    1   21 o   52.034   4.4785   22.778   3.8190   20.925   5.3072   24.768   5.4997   49.809   6.4896   54.259   6.1735 -4.449871 8.956936 
1 1 1    3    1   22 o  105.728   3.8714   93.073   6.6474   98.593   10.298   89.129   8.7037  108.259   5.7935  103.198   5.1368 5.060722 7.742882 
1 1 1    3    1   23 o   20.818   7.9010   2.8376   3.7217   2.8376   3.7217   0.0000   0.0000   20.818   7.9010  ?   ?       ?      ? 
1 1 1    3    1   24 o   33.179   6.1391   9.9826   3.3827   9.9739   4.7511   9.9916   4.8174   33.171   8.6382   33.186   8.7257 -0.1441956E-01 12.27828 
1 1 1    3    2    0 o  270.081   4.3883  599.613   19.456  599.985   27.769  599.254   27.267  270.160   6.2605  270.001   6.1509 0.1583862 8.776504 
1 1 1    3    2    1 o  547.037   10.324  2468.38   87.080  2457.07  106.160  2491.65  152.246  545.794   11.847  548.280   16.912 -2.486511 20.64877 
1 1 1    3    2    2 o  354.765   9.2060  1020.28   50.110  1099.15   89.793  984.607   60.389  364.083   15.021  345.448   10.647 18.63562 18.41193 
1 1 1    3    2    3 o  429.216   14.572  1411.03   75.897  1346.80   82.238  1779.99  197.114  403.011   12.428  455.420   26.361 -52.40863 29.14421 
1 1 1    3    2    4 o  279.439   5.3235  642.821   24.345  634.928   33.030  652.208   36.022  277.603   7.2468  281.275   7.8001 -3.671906 10.64699 
1 1 1    3    2    5 o   86.730   4.3830   61.105   5.7109   64.107   10.574   59.869   6.7858   88.153   7.3056   85.306   4.8448 2.846840 8.766038 
1 1 1    3    2    6 o  203.048   4.3586  341.345   13.412  339.323   24.123  342.251   16.136  202.343   7.2610  203.753   4.8235 -1.410233 8.717153 
1 1 1    3    2    7 o  140.392   3.5646  161.723   8.0819  158.219   10.469  166.893   12.715  138.570   4.6015  142.213   5.4453 -3.642517 7.129187 
1 1 1    3    2    8 o   75.164   4.3878   46.549   5.0565   47.336   8.9519   46.180   6.1277   75.522   7.2195   74.806   4.9890 0.7153702 8.775596 
1 1 1    3    2    9 o  177.019   4.1625  258.994   12.025  253.190   17.906  263.763   16.230  175.160   6.2263  178.878   5.5261 -3.718887 8.324935 
1 1 1    3    2   10 o  159.518   4.6143  208.401   10.881  206.702   12.822  212.775   20.568  158.499   4.9270  160.537   7.8033 -2.038177 9.228589 
1 1 1    3    2   11 o  185.861   3.7669  281.677   11.124  293.587   18.366  274.776   13.981  188.898   5.9217  182.824   4.6575 6.073868 7.533835 
1 1 1    3    2   12 o  366.554   6.2083  1108.02   37.255  1126.89   55.026  1092.04   50.621  369.361   9.0736  363.747   8.4760 5.614288 12.41663 
1 1 1    3    2   13 f  147.116   3.2901  176.525   7.6745  172.462   9.6188  183.643   12.731  144.839   4.0448  149.393   5.1901 -4.553635 6.580112 
1 1 1    3    2   14 o  256.635   4.4569  543.248   18.719  538.261   27.538  547.531   25.521  255.496   6.5645  257.775   6.0301 -2.279266 8.913788 
1 1 1    3    2   15 o  104.999   3.7547   89.959   6.3735   86.213   8.2435   95.525   10.050  102.333   4.9063  107.666   5.6850 -5.332443 7.509415 
1 1 1    3    2   16 o   54.652   5.9094   24.677   5.3026   24.677   5.3026   0.0000   0.0000   54.652   5.9094  ?   ?       ?      ? 
1 1 1    3    2   17 o   63.039   4.1195   32.850   4.2632   32.230   6.0263   33.472   6.0317   62.439   5.8784   63.638   5.7727 -1.199409 8.238924 
1 1 1    3    2   18 o  124.090   3.7120  127.257   7.5347  129.680   11.193  125.249   10.189  125.129   5.4480  123.050   5.0433 2.078239 7.423999 
1 1 1    3    2   19 o   79.413   4.8673   54.101   6.1012   48.768   9.8117   57.463   7.7905   75.863   7.8773   82.963   5.7193 -7.100128 9.734580 
1 1 1    3    2   20 o   93.356   3.8893   72.553   5.9486   75.029   8.7572   70.432   8.1058   94.797   5.6265   91.915   5.3712 2.881660 7.778592 
1 1 1    3    2   21 o   28.026   6.0722   6.9096   3.0877   8.0004   3.9827   5.2662   4.8884   30.067   7.9474   25.984   9.1830 4.082582 12.14446 
1 1 1    3    2   22 o   58.316   4.4675   27.614   4.1912   22.086   5.3642   36.278   6.7153   51.097   6.3939   65.534   6.2411 -14.43670 8.934973 
1 1 1    3    2   23 o  108.010   4.0090   95.882   6.8461   89.875   8.4861  107.079   11.586  103.592   4.9894  112.427   6.2764 -8.835266 8.017915 
1 1 1    3    2   24 o   57.925   6.4889   28.639   6.1713   0.0000   0.0000   28.639   6.1713  ?   ?    57.925   6.4889      ?      ? 
1 1 1    3    3    0 o  371.740   7.4735  1138.76   44.862  1146.25   70.195  1133.59   58.330  372.614   11.474  370.866   9.5793 1.748047 14.94700 
1 1 1    3    3    1 o  300.385   6.4598  736.459   27.496  759.291   55.647  729.084   31.627  303.096   11.182  297.674   6.4711 5.421997 12.91952 
1 1 1    3    3    2 o   63.165   9.2337   35.040   9.3738   23.837   13.795   44.650   12.776   52.852   15.129   73.477   10.591 -20.62442 18.46730 
1 1 1    3    3    3 f   85.474   4.1731   60.074   5.8543   60.932   8.4140   59.269   8.1509   86.063   5.9545   84.884   5.8485 1.179153 8.346280 
1 1 1    3    3    4 o  268.122   5.2636  593.393   23.153  593.565   32.104  593.206   33.421  268.192   7.2908  268.052   7.5938 0.1402588 10.52722 
1 1 1    3    3    5 o   74.976   4.4093   45.858   5.3876   42.506   7.1118   50.373   8.2535   71.806   6.0322   78.147   6.4326 -6.340065 8.818534 
1 1 1    3    3    6 f  244.905   4.5583  498.539   17.344  483.997   29.575  506.161   21.412  241.945   7.4450  247.865   5.2614 -5.919830 9.116505 
1 1 1    3    3    7 o  144.555   3.9137  173.463   8.8829  168.911   14.824  176.013   11.096  142.953   6.3159  146.158   4.6237 -3.205109 7.827453 
1 1 1    3    3    8 o  129.409   4.2715  138.539   8.6849  137.088   14.533  139.345   10.832  128.780   6.8735  130.039   5.0733 -1.259598 8.542982 
1 1 1    3    3    9 o   42.653   5.3134   14.978   3.7210   0.0000   0.0000   14.978   3.7210  ?   ?    42.653   5.3134      ?      ? 
1 1 1    3    3   10 o   86.868   4.3089   62.746   5.9467   64.671   7.5785   59.662   9.5930   88.655   5.2065   85.081   6.8673 3.574051 8.617795 
1 1 1    3    3   11 o   92.654   3.6780   68.567   5.3952   78.187   9.1432   63.428   6.6827   97.477   5.7129   87.831   4.6341 9.645836 7.356067 
1 1 1    3    3   12 o  241.879   5.0765  480.674   19.221  476.980   23.785  487.627   32.632  240.693   6.0187  243.065   8.1767 -2.372635 10.15296 
1 1 1    3    3   13 o  279.043   4.4792  640.634   20.412  648.414   30.566  634.371   27.423  280.524   6.6364  277.561   6.0175 2.963318 8.958355 
1 1 1    3    3   14 o  166.450   5.0327  228.063   13.754   0.0000   0.0000  228.063   13.754  ?   ?   166.450   5.0327      ?      ? 
1 1 1    3    3   15 o   59.283   4.1727   28.685   4.0382   25.080   5.4188   33.187   6.0559   55.135   5.9861   63.431   5.8149 -8.296337 8.345403 
1 1 1    3    3   16 o  226.572   5.1229  422.853   17.504  418.922   20.919  432.032   31.966  225.244   5.6565  227.899   8.5429 -2.655136 10.24581 
1 1 1    3    3   17 o  219.029   5.0014  396.163   16.249  393.610   19.208  402.591   30.475  218.292   5.3592  219.767   8.4459 -1.474670 10.00272 
1 1 1    3    3   18 o  107.262   3.7926   92.446   6.3390  104.491   11.119   86.646   7.7157  112.146   6.0386  102.379   4.5901 9.766449 7.585143 
1 1 1    3    3   19 o   21.320   5.5566   3.0103   2.6427   1.1515   4.0475   4.3915   3.4890   19.311   7.9406   23.329   7.7749 -4.017889 11.11314 
1 1 1    3    3   20 o  103.842   3.7859   89.786   6.4456   88.710   8.8594   90.995   9.3951  103.218   5.2277  104.467   5.4775 -1.249039 7.571795 
1 1 1    3    3   21 o   52.460   5.5944   24.598   4.4770   27.557   5.7996   20.235   7.0429   57.264   6.1685   47.657   9.3349 9.607109 11.18887 
1 1 1    3    3   22 f   44.089   10.641   17.892   7.6149   0.0000   0.0000   17.892   7.6149  ?   ?    44.089   10.641      ?      ? 
1 1 1    3    3   23 o   61.903   4.4845   31.422   4.4840   26.506   5.7579   38.998   7.1476   55.968   6.2660   67.838   6.4172 -11.87014 8.969012 
1 1 1    3    3   24 o  145.592   4.7522  182.740   11.012  177.903   17.737  185.774   14.047  143.200   7.5440  147.984   5.7812 -4.783646 9.504471 
1 1 1    3    4    0 o  185.223   5.0830  283.916   14.472  278.517   25.280  286.548   17.650  183.803   8.3770  186.642   5.7595 -2.838913 10.16590 
1 1 1    3    4    1 o  433.961   12.168  1475.17   66.174  1425.38   72.437  1726.35  162.692  415.378   10.621  452.543   21.896 -37.16547 24.33626 
1 1 1    3    4    2 o  355.567   9.3000  1043.89   54.293   0.0000   0.0000  1043.89   54.293  ?   ?   355.567   9.3000      ?      ? 
1 1 1    3    4    3 o   62.203   4.7614   31.950   4.8559   33.327   6.7971   30.514   6.9396   63.583   6.5109   60.823   6.9491 2.760075 9.522704 
1 1 1    3    4    4 o  125.465   4.3311  128.674   8.8635  121.113   11.754  138.639   13.495  121.245   5.9046  129.685   6.3378 -8.440582 8.662140 
1 1 1    3    4    5 o   41.856   5.2247   14.447   3.4519   10.549   4.5682   19.636   5.2702   34.975   8.1125   48.738   6.5860 -13.76272 10.44934 
1 1 1    3    4    6 o   35.666   8.9937   10.067   4.4109   11.084   4.5133 -11.5883   20.827   35.868   7.8793   35.465   16.170 0.4030304 17.98736 
1 1 1    3    4    7 o   74.116   4.6003   41.580   4.6272   52.638   10.424   38.867   5.1639   79.568   7.9794   68.663   4.5805 10.90495 9.200665 
1 1 1    3    4    8 o  166.693   4.9583  228.788   13.570   0.0000   0.0000  228.788   13.570  ?   ?   166.693   4.9583      ?      ? 
1 1 1    3    4    9 o  355.425   7.0347  1038.38   38.434  1066.01   67.863  1025.33   46.633  358.386   11.533  352.464   8.0583 5.922424 14.06941 
1 1 1    3    4   10 o   57.752   3.7094   27.387   3.5143   28.696   5.0942   26.198   4.8544   59.067   5.2529   56.437   5.2388 2.629524 7.418725 
1 1 1    3    4   11 o  168.757   3.3593  233.682   9.1972  237.265   14.190  231.086   12.077  169.851   5.0884  167.664   4.3872 2.187363 6.718621 
1 1 1    3    4   12 o  218.485   3.8617  392.323   13.728  396.447   20.913  389.202   18.197  219.458   5.8041  217.511   5.0954 1.947433 7.723354 
1 1 1    3    4   13 o  152.381   3.0688  190.859   7.6585  189.889   10.453  191.984   11.253  151.972   4.1893  152.791   4.4856 -0.8187103 6.137632 
1 1 1    3    4   14 o   47.235   4.2760   18.396   3.3149   17.734   4.6656   19.072   4.7107   46.373   6.1278   48.097   5.9654 -1.723606 8.551956 
1 1 1    3    4   15 o  202.289   4.0642  334.839   13.285  321.837   17.173  354.219   20.965  197.527   5.2951  207.051   6.1672 -9.523544 8.128481 
1 1 1    3    4   16 o  117.441   3.7028  113.828   7.1399  113.770   10.085  113.887   10.109  117.412   5.2316  117.471   5.2415 -0.5934906E-01 7.405646 
1 1 1    3    4   17 o   72.985   4.0671   41.284   4.6731   34.895   5.7027   54.343   8.1533   64.974   5.3457   80.996   6.1310 -16.02261 8.134203 
1 1 1    3    4   18 o   77.985   3.9286   50.366   5.0235   48.703   6.8907   52.251   7.3389   76.626   5.4771   79.344   5.6335 -2.717743 7.857202 
1 1 1    3    4   19 o  103.238   3.7772   86.077   6.1212   80.618   7.5135   96.853   10.556   98.655   4.6386  107.821   5.9627 -9.165764 7.554499 
1 1 1    3    4   20 o   53.490   4.4319   23.875   3.8862   22.753   5.3183   25.160   5.6927   52.154   6.2108   54.825   6.3241 -2.671131 8.863875 
1 1 1    3    4   21 o  118.078   3.7538  116.104   7.2481  113.863   9.7790  118.837   10.797  116.891   5.0954  119.265   5.5138 -2.373909 7.507684 
1 1 1    3    4   22 f  127.559   3.8637  136.150   8.0513  139.420   12.062  133.522   10.813  128.818   5.7029  126.301   5.2143 2.516968 7.727368 
1 1 1    3    4   23 o   26.161   5.9097   5.8652   2.8701   5.1143   3.9386   6.7154   4.1909   24.719   8.2612   27.604   8.4528 -2.885218 11.81931 
1 1 1    3    5    0 o  100.398   4.4715   82.683   6.7553   82.127   8.0623   83.992   12.376   99.908   4.9150  100.888   7.4714 -0.9800415 8.943059 
1 1 1    3    5    1 f  118.549   3.6003  115.653   7.0060  114.991   9.7902  116.347   10.030  118.205   5.0445  118.894   5.1382 -0.6892853 7.200551 
1 1 1    3    5    2 o  183.475   4.9364  276.944   13.245  278.986   25.393  276.180   15.523  183.754   8.4165  183.196   5.1610 0.5587616 9.872872 
1 1 1    3    5    3 o  269.990   8.3100  603.211   36.837  603.211   36.837   0.0000   0.0000  269.990   8.3100  ?   ?       ?      ? 
1 1 1    3    5    4 o  159.134   4.5051  189.639   9.8120  175.594   10.969  245.896   21.953  146.012   4.5753  172.257   7.7621 -26.24461 9.010199 
1 1 1    3    5    5 o  101.872   5.7516   85.645   9.6202   0.0000   0.0000   85.645   9.6202  ?   ?   101.872   5.7516      ?      ? 
1 1 1    3    5    6 o   83.235   6.1272   57.247   8.3735   57.247   8.3735   0.0000   0.0000   83.235   6.1272  ?   ?       ?      ? 
1 1 1    3    5    7 f  209.042   5.3917  361.043   18.361  364.636   27.815  358.267   24.443  209.868   8.0723  208.215   7.1500 1.652695 10.78349 
1 1 1    3    5    8 o  210.172   6.5972  340.044   13.183  398.824   44.949  334.512   13.790  218.662   12.520  201.681   4.1643 16.98048 13.19439 
1 1 1    3    5    9 o   91.685   4.4557   67.259   5.7177   73.092   11.934   65.522   6.5139   94.109   7.7238   89.260   4.4447 4.849152 8.911364 
1 1 1    3    5   10 o   50.255   4.7777   18.789   3.5129   25.351   7.1442   16.696   4.0343   55.457   7.8462   45.053   5.4539 10.40389 9.555495 
1 1 1    3    5   11 o  234.803   5.7796  453.727   22.281  453.727   22.281   0.0000   0.0000  234.803   5.7796  ?   ?       ?      ? 
1 1 1    3    5   12 o  406.213   6.4286  1363.14   42.762  1378.99   62.964  1349.56   58.258  408.308   9.3922  404.119   8.7802 4.188812 12.85711 
1 1 1    3    5   13 o  138.838   4.3674  159.196   9.5692  157.648   15.859  160.082   12.000  138.231   6.9877  139.446   5.2412 -1.215195 8.734895 
1 1 1    3    5   14 o  353.266   5.8260  1032.20   33.503  1032.74   50.801  1031.78   44.570  353.174   8.7609  353.357   7.6822 -0.1825562 11.65202 
1 1 1    3    5   15 o  113.670   3.6968  106.575   6.8865  107.365   10.067  105.880   9.4408  114.049   5.3763  113.291   5.0755 0.7578354 7.393576 
1 1 1    3    5   16 o   52.553   4.2385   22.822   3.6543   21.659   5.0653   24.085   5.2770   51.156   6.0307   53.951   5.9573 -2.794781 8.476978 
1 1 1    3    5   17 o  178.013   3.8239  257.690   10.443  273.602   18.658  250.432   12.602  181.752   6.2523  174.274   4.4041 7.478104 7.647704 
1 1 1    3    5   18 o   96.541   4.5465   77.796   6.9147   77.161   11.498   78.155   8.6546   96.028   7.2927   97.054   5.4312 -1.025986 9.092919 
1 1 1    3    5   19 o  168.904   3.6933  236.847   10.180  239.948   15.306  234.387   13.631  169.784   5.4906  168.025   4.9412 1.758881 7.386575 
1 1 1    3    5   20 o  145.413   5.1173  175.322   10.346  184.834   21.546  172.471   11.795  146.862   8.9356  143.963   4.9900 2.898727 10.23451 
1 1 1    3    5   21 o  133.842   4.7648  150.981   9.7860  150.575   11.897  151.830   17.208  134.222   5.3985  133.463   7.8530 0.7597198 9.529649 
1 1 1    3    5   22 o   91.904   4.9783   70.935   6.9156   69.398   8.2673   74.518   12.620   90.898   5.5395   92.909   8.2733 -2.010445 9.956594 
1 1 1    3    5   23 o   95.127   5.0204   75.285   7.0701   83.223   13.513   72.293   8.2963   97.636   8.4293   92.618   5.4556 5.017845 10.04081 
1 1 1    3    6    0 o   97.828   4.9883   70.705   5.6473   67.626   6.0521   91.439   15.705   90.667   4.0656  104.988   9.1107 -14.32144 9.976645 
1 1 1    3    6    1 o  143.626   4.0621  169.812   9.5792  169.812   9.5792   0.0000   0.0000  143.626   4.0621  ?   ?       ?      ? 
1 1 1    3    6    2 o  215.571   3.7821  382.498   13.013  379.390   16.532  387.557   21.096  214.550   4.6932  216.592   5.9322 -2.041336 7.564222 
1 1 1    3    6    3 o  188.238   3.9747  290.215   11.996  283.711   15.309  300.560   19.307  185.600   5.0239  190.875   6.1607 -5.275391 7.949457 
1 1 1    3    6    4 o  162.508   5.4674  219.993   12.377  217.292   25.379  220.836   14.177  161.401   9.5769  163.615   5.2775 -2.214417 10.93472 
1 1 1    3    6    5 o  157.804   5.6468  198.303   12.805  189.868   14.732  224.371   25.899  151.614   5.9180  163.994   9.6188 -12.37968 11.29353 
1 1 1    3    6    6 o  227.202   4.1067  426.155   14.923  427.306   19.078  424.340   23.954  227.723   5.1025  226.682   6.4362 1.040802 8.213403 
1 1 1    3    6    7 o  143.426   4.0459  169.657   9.5165  168.095   13.760  171.089   13.176  142.777   5.8699  144.075   5.5698 -1.297546 8.091874 
1 1 1    3    6    8 f  146.597   5.3549  171.045   11.171  190.084   22.862  165.073   12.804  151.586   9.1856  141.607   5.5069 9.978836 10.70985 
1 1 1    3    6    9 o   72.168   4.5908   41.411   4.8197   46.035   9.5378   39.825   5.5852   74.739   7.7726   69.597   4.8878 5.141785 9.181666 
1 1 1    3    6   10 o  114.941   4.7189  106.548   7.7664  113.402   15.595  104.288   8.9558  117.264   8.1002  112.618   4.8435 4.645706 9.437857 
1 1 1    3    6   11 o  293.869   6.4651  706.000   28.975  734.516   52.100  693.231   34.864  297.768   10.657  289.970   7.3229 7.798370 12.93012 
1 1 1    3    6   12 o  269.353   4.4062  597.552   19.484  597.071   27.732  598.021   27.382  269.240   6.2734  269.466   6.1890 -0.2260132 8.812445 
1 1 1    3    6   13 o  209.609   3.9128  361.052   13.354  355.381   17.715  368.518   20.325  207.750   5.1934  211.469   5.8540 -3.719360 7.825693 
1 1 1    3    6   14 o  403.815   6.4098  1352.05   42.357  1380.02   62.768  1328.67   57.396  407.478   9.3820  400.152   8.7361 7.326965 12.81958 
1 1 1    3    6   15 o   86.400   4.9154   60.931   6.2890   63.895   11.922   59.788   7.4027   87.677   8.2819   85.123   5.2967 2.554207 9.830854 
1 1 1    3    6   16 o   72.316   4.9282   42.345   5.4503   40.669   6.5434   46.143   9.8494   70.153   5.6810   74.479   8.0545 -4.325958 9.856416 
1 1 1    3    6   17 o   98.857   4.5726   80.860   6.9085   80.218   8.3506   82.253   12.298   98.459   5.1656   99.256   7.5465 -0.7962494 9.145139 
1 1 1    3    6   18 o   94.154   3.8535   73.465   5.9144   76.977   8.9982   70.794   7.8478   96.059   5.7053   92.250   5.1814 3.809608 7.706942 
1 1 1    3    6   19 o   35.501   5.1776   10.690   2.9752   7.4812   4.0021   14.653   4.4482   29.221   8.0736   41.780   6.4845 -12.55857 10.35530 
1 1 1    3    6   20 o   62.309   4.1788   32.299   4.2557   29.416   5.7031   35.921   6.3927   59.209   5.8666   65.408   5.9527 -6.198689 8.357686 
1 1 1    3    6   21 o   52.506   6.3441   23.282   5.4691   0.0000   0.0000   23.282   5.4691  ?   ?    52.506   6.3441      ?      ? 
1 1 1    3    6   22 o  103.782   5.1106   89.663   7.7503   86.449   9.0291   98.660   15.107  101.334   5.4269  106.230   8.6614 -4.895660 10.22111 
1 1 1    3    6   23 o   31.748   5.8741   8.9422   3.1050   7.7150   4.2506   10.346   4.5467   29.482   8.3836   34.015   8.2303 -4.532682 11.74830 
1 1 1    3    7    0 o   81.399   3.6769   54.544   4.9091   55.618   7.1319   53.576   6.7674   82.155   5.2873   80.642   5.1111 1.512627 7.353842 
1 1 1    3    7    1 f  114.130   4.7924  106.434   7.8505  110.270   15.596  105.133   9.0855  115.302   8.2383  112.959   4.8988 2.342941 9.584791 
1 1 1    3    7    2 o  269.583   8.9797  557.734   25.898  541.009   27.463  692.073   77.833  255.747   6.5402  283.419   16.726 -27.67172 17.95933 
1 1 1    3    7    3 o  280.677   5.5852  654.373   25.250  657.601   32.736  649.632   39.674  281.825   7.0746  279.529   8.6446 2.296173 11.17043 
1 1 1    3    7    4 o   79.063   5.6531   51.662   7.3384   0.0000   0.0000   51.662   7.3384  ?   ?    79.063   5.6531      ?      ? 
1 1 1    3    7    5 o   57.396   8.6179   34.992   7.1099   41.770   8.1655   13.740   14.458   71.118   6.9929   43.674   15.753 27.44464 17.23574 
1 1 1    3    7    6 o  227.130   4.0709  424.856   14.982  422.728   19.637  427.820   23.174  226.525   5.2797  227.735   6.1978 -1.209885 8.141772 
1 1 1    3    7    7 o  177.003   5.7568  254.332   13.009  265.662   30.479  251.809   14.385  179.058   10.367  174.948   5.0080 4.110245 11.51365 
1 1 1    3    7    8 o  211.124   6.5250  337.373   13.159  407.630   44.989  330.800   13.761  221.635   12.363  200.613   4.1777 21.02132 13.04990 
1 1 1    3    7    9 o  343.449   9.7006  923.697   36.631  1062.85  105.221  904.506   39.075  355.593   18.022  331.306   7.1835 24.28723 19.40119 
1 1 1    3    7   10 o  224.303   7.5278  374.821   16.418  471.752   55.494  365.522   17.188  237.805   14.213  210.802   4.9660 27.00293 15.05567 
1 1 1    3    7   11 o  233.247   6.7172  430.549   19.828  481.425   47.731  419.938   21.798  240.658   12.080  225.836   5.8787 14.82210 13.43440 
1 1 1    3    7   12 f  360.894   10.750  1013.84   34.260  1195.47  126.220  999.392   35.597  373.570   20.579  348.218   6.2261 25.35248 21.49986 
1 1 1    3    7   13 o  294.168   7.5630  693.735   27.038  758.845   68.054  681.531   29.463  300.835   13.778  287.500   6.2417 13.33521 15.12591 
1 1 1    3    7   14 o  204.253   4.1273  341.239   13.658  324.739   17.743  365.234   21.397  198.337   5.4487  210.168   6.2008 -11.83115 8.254590 
1 1 1    3    7   15 o   64.627   5.3957   30.917   4.8738   42.293   10.672   27.919   5.4785   71.142   9.1369   58.112   5.7419 13.02971 10.79132 
1 1 1    3    7   16 o   36.527   4.9384   11.236   2.8861   8.7859   3.9447   14.058   4.2338   31.865   7.6391   41.189   6.2606 -9.323750 9.876795 
1 1 1    3    7   17 o  144.426   3.8583  162.435   7.5946  192.489   16.769  154.679   8.5184  151.930   6.7222  136.922   3.7892 15.00824 7.716597 
1 1 1    3    7   18 o  124.246   3.4626  122.578   6.1814  139.410   12.521  117.154   7.1079  129.365   5.8951  119.128   3.6341 10.23747 6.925220 
1 1 1    3    7   19 o   97.224   3.8649   78.687   6.1646   77.131   8.5185   80.399   8.9323   96.235   5.3913   98.213   5.5393 -1.978523 7.729802 
1 1 1    3    7   20 f   41.143   4.9739   14.505   3.2537   17.408   4.7243   11.886   4.4877   45.510   6.3226   36.776   7.6801 8.734470 9.947818 
1 1 1    3    7   21 o   45.440   4.7027   17.448   3.5035   16.336   4.8163   18.698   5.1056   43.900   6.6821   46.980   6.6191 -3.080097 9.405435 
1 1 1    3    7   22 o   54.679   5.1209   25.680   4.4996   24.849   7.0539   26.250   5.8427   53.692   8.0017   55.665   6.3928 -1.973667 10.24184 
1 1 1    3    7   23 o  138.481   3.8099  160.661   8.4999  155.734   10.939  168.170   13.504  136.155   4.8932  140.807   5.8411 -4.652191 7.619855 
1 1 1    3    8    0 o   97.214   3.6904   77.962   5.8900   77.122   8.2788   78.823   8.3815   96.684   5.2153   97.744   5.2227 -1.059738 7.380747 
1 1 1    3    8    1 o  155.325   4.5526  199.764   10.670  199.610   19.362  199.832   12.786  155.026   7.6068  155.625   5.0042 -0.5987854 9.105230 
1 1 1    3    8    2 o  178.477   3.4133  262.699   10.001  261.571   14.036  263.863   14.255  178.092   4.8002  178.861   4.8541 -0.7691956 6.826666 
1 1 1    3    8    3 o  206.998   4.0559  350.676   13.452  341.781   17.138  364.955   21.713  203.693   5.1243  210.304   6.2883 -6.610580 8.111832 
1 1 1    3    8    4 o  195.798   4.0953  315.687   13.124  310.859   17.808  321.426   19.417  194.192   5.5854  197.404   5.9908 -3.212006 8.190584 
1 1 1    3    8    5 o  123.692   4.4011  125.164   8.7062  129.876   14.117  122.272   11.060  125.512   6.8504  121.873   5.5273 3.639511 8.802166 
1 1 1    3    8    6 o  194.120   4.0473  306.656   12.681  329.512   20.145  291.654   16.321  199.997   6.1348  188.243   5.2806 11.75433 8.094514 
1 1 1    3    8    7 o  541.921   8.9887  2440.53   79.738  2471.71  109.038  2404.70  116.905  545.899   12.165  537.943   13.236 7.956116 17.97747 
1 1 1    3    8    8 o  245.403   6.2634  485.668   21.187  518.693   45.003  476.264   24.014  250.268   10.952  240.538   6.0806 9.729736 12.52688 
1 1 1    3    8    9 o  191.466   5.9155  286.244   12.930  325.882   35.522  280.190   13.882  198.336   10.908  184.596   4.5804 13.73962 11.83093 
1 1 1    3    8   10 o  110.699   5.3676  101.091   9.7557  100.561   13.787  101.623   13.807  110.408   7.6054  110.991   7.5764 -0.5833664 10.73517 
1 1 1    3    8   11 o  283.541   8.2005  625.842   22.900  723.872   74.723  615.681   24.057  293.599   15.501  273.483   5.3577 20.11670 16.40092 
1 1 1    3    8   12 o  215.266   5.0988  381.606   18.021   0.0000   0.0000  381.606   18.021  ?   ?   215.266   5.0988      ?      ? 
1 1 1    3    8   13 o   63.629   5.0971   35.275   4.9952   27.488   8.0759   40.099   6.3572   57.537   8.5488   69.722   5.5534 -12.18458 10.19423 
1 1 1    3    8   14 o  178.367   5.4685  255.029   11.836  277.651   29.829  250.802   12.895  182.268   9.9676  174.467   4.5017 7.800842 10.93701 
1 1 1    3    8   15 o  219.701   4.5370  400.237   15.997  402.764   20.597  396.395   25.395  220.774   5.6821  218.629   7.0746 2.145081 9.073946 
1 1 1    3    8   16 o   73.788   3.9026   45.054   4.7269   44.342   6.6011   45.805   6.7720   73.192   5.4930   74.384   5.5450 -1.191948 7.805132 
1 1 1    3    8   17 o  260.729   5.1282  572.061   21.306  562.174   34.370  578.231   27.152  258.200   8.1075  263.258   6.2817 -5.057434 10.25632 
1 1 1    3    8   18 o   84.570   3.8956   59.613   5.4081   59.485   7.5684   59.746   7.7305   84.489   5.4559   84.650   5.5621 -0.1609955 7.791263 
1 1 1    3    8   19 o  105.953   4.2022   82.695   5.9906   75.290   6.6397  115.109   13.891   95.267   4.2449  116.639   7.2536 -21.37116 8.404370 
1 1 1    3    8   20 o   69.607   4.8879   41.875   5.4460   46.945   7.2617   35.357   8.2330   74.803   5.9127   64.411   7.7851 10.39176 9.775826 
1 1 1    3    8   21 o  158.727   5.9266  204.069   10.119  236.763   29.541  199.723   10.771  162.515   11.071  154.938   4.2339 7.576996 11.85321 
1 1 1    3    8   22 o   47.916   4.7366   19.467   3.7115   17.607   5.0009   21.748   5.5377   45.384   6.7113   50.447   6.6858 -5.062954 9.473172 
1 1 1    3    9    0 o  133.810   3.1815  142.398   6.4889  160.661   11.894  134.660   7.7426  139.656   5.1873  127.965   3.6852 11.69145 6.363053 
1 1 1    3    9    1 o  166.830   3.6998  227.227   9.7630  221.700   12.193  237.103   16.298  164.107   4.5251  169.554   5.8546 -5.447113 7.399531 
1 1 1    3    9    2 o  158.280   4.4600  206.176   11.591  206.176   11.591   0.0000   0.0000  158.280   4.4600  ?   ?       ?      ? 
1 1 1    3    9    3 o  321.453   5.4348  853.702   28.574  865.594   38.903  839.771   42.107  323.964   7.3140  318.941   8.0409 5.022797 10.86966 
1 1 1    3    9    4 o   79.726   5.7919   53.479   7.0848   55.434   8.6923   49.609   12.228   82.026   6.4543   77.426   9.6192 4.599609 11.58388 
1 1 1    3    9    5 o  265.252   4.7309  580.901   20.464  590.346   27.517  569.211   30.611  267.730   6.2598  262.773   7.0952 4.956940 9.461854 
1 1 1    3    9    6 o  354.079   7.0928  1041.28   40.831  991.481   61.356  1080.87   54.703  346.264   10.792  361.894   9.2065 -15.62982 14.18555 
1 1 1    3    9    7 o  137.822   6.0021  156.348   13.582   0.0000   0.0000  156.348   13.582  ?   ?   137.822   6.0021      ?      ? 
1 1 1    3    9    8 o  215.079   4.3013  379.171   15.151  357.661   20.552  404.778   22.424  208.434   6.0054  221.723   6.1597 -13.28839 8.602672 
1 1 1    3    9    9 o  157.484   4.9329  200.680   10.662  211.320   22.716  197.674   12.075  159.939   8.6505  155.028   4.7438 4.911362 9.865878 
1 1 1    3    9   10 o  223.668   5.4208  405.081   15.373  425.154   36.386  400.720   16.961  226.615   9.7794  220.722   4.6801 5.892624 10.84159 
1 1 1    3    9   11 o  118.268   4.4098  115.077   8.5630   0.0000   0.0000  115.077   8.5630  ?   ?   118.268   4.4098      ?      ? 
1 1 1    3    9   12 o  147.202   5.2035  173.334   9.9177  188.667   23.035  169.845   10.988  150.766   9.3058  143.638   4.6593 7.127258 10.40708 
1 1 1    3    9   13 o  197.772   7.1903  298.418   15.672  368.369   45.564  289.032   16.690  208.421   13.315  187.124   5.4324 21.29657 14.38065 
1 1 1    3    9   14 o  202.910   4.9288  340.708   14.876  344.023   27.727  339.367   17.628  203.138   8.3133  202.682   5.2973 0.4559937 9.857568 
1 1 1    3    9   15 o  217.514   5.4216  388.269   16.174  403.651   34.321  383.879   18.337  219.453   9.5254  215.576   5.1808 3.877609 10.84316 
1 1 1    3    9   16 o  104.005   4.8939   89.385   7.4758   92.373   14.295   88.260   8.7707  104.808   8.3071  103.201   5.1762 1.606918 9.787802 
1 1 1    3    9   17 o   40.605   6.5800   13.785   4.3868   0.0000   0.0000   13.785   4.3868  ?   ?    40.605   6.5800      ?      ? 
1 1 1    3    9   18 o   62.841   5.0816   32.996   4.9190   32.479   5.9812   34.078   8.6464   62.359   5.8418   63.322   8.3165 -0.9628372 10.16322 
1 1 1    3    9   19 o   66.230   5.5261   37.932   5.4147   36.075   9.9784   38.707   6.4464   64.506   9.4216   67.953   5.7779 -3.447449 11.05218 
1 1 1    3    9   20 o   92.887   3.9126   71.438   5.8711   77.953   9.3189   67.150   7.5602   96.208   5.8995   89.566   5.1410 6.642227 7.825256 
1 1 1    3    9   21 o  109.380   4.5633  101.984   7.9272  100.607   12.893  102.822   10.052  108.290   7.2513  110.470   5.5419 -2.180733 9.126599 
1 1 1    3    9   22 o   82.467   5.0792   57.687   6.4481   56.970   7.8478   59.177   11.312   82.232   5.8126   82.702   8.3310 -0.4698944 10.15835 
1 1 1    3   10    0 o   49.803   6.0119   20.429   4.9159   20.429   4.9159   0.0000   0.0000   49.803   6.0119  ?   ?       ?      ? 
1 1 1    3   10    1 o  236.685   4.5498  461.064   17.662  474.136   25.694  449.353   24.319  239.848   6.5246  233.521   6.3428 6.327179 9.099552 
1 1 1    3   10    2 o  315.976   5.2853  824.072   27.389  813.555   39.534  833.779   37.981  313.996   7.6684  317.956   7.2754 -3.960236 10.57052 
1 1 1    3   10    3 o  214.180   4.0425  374.995   13.973  364.368   18.046  390.906   22.081  210.460   5.2223  217.901   6.1720 -7.440720 8.084963 
1 1 1    3   10    4 o  322.330   5.2662  854.889   27.649  847.991   36.787  863.845   41.917  320.905   6.9821  323.755   7.8857 -2.849487 10.53250 
1 1 1    3   10    5 o   19.638   7.6092   1.9956   3.5007   1.9956   3.5007   0.0000   0.0000   19.638   7.6092  ?   ?       ?      ? 
1 1 1    3   10    6 o  204.053   4.2671  338.902   13.894  358.379   22.758  327.329   17.543  208.621   6.6441  199.485   5.3563 9.136490 8.534266 
1 1 1    3   10    7 o  279.785   6.2820  644.675   28.857   0.0000   0.0000  644.675   28.857  ?   ?   279.785   6.2820      ?      ? 
1 1 1    3   10    8 o  159.677   4.2911  209.056   10.776  213.164   18.131  206.813   13.400  160.814   6.8669  158.541   5.1480 2.273483 8.582280 
1 1 1    3   10    9 o   44.739   9.4630   17.185   6.7340   17.185   6.7340   0.0000   0.0000   44.739   9.4630  ?   ?       ?      ? 
1 1 1    3   10   10 o  156.089   5.9897  179.446   8.8932  230.421   30.958  174.861   9.2846  166.355   11.334  145.824   3.8779 20.52997 11.97950 
1 1 1    3   10   11 o   92.800   5.0928   70.910   7.7596   0.0000   0.0000   70.910   7.7596  ?   ?    92.800   5.0928      ?      ? 
1 1 1    3   10   12 o   36.243   6.8735   10.789   4.7040   2.9571   6.6493   18.636   6.6556   25.966   10.357   46.521   9.0394 -20.55506 13.74692 
1 1 1    3   10   13 f  117.410   5.2320  113.818   10.086   0.0000   0.0000  113.818   10.086  ?   ?   117.410   5.2320      ?      ? 
1 1 1    3   10   14 o   26.377   6.2585   2.4546   3.0845   11.249   6.3757  -0.2329   3.5245   36.097   10.269   16.657   7.1576 19.44084 12.51694 
1 1 1    3   10   15 o  112.734   4.5855  106.777   8.1653  101.969   13.359  109.645   10.317  110.465   7.3657  115.003   5.4637 -4.537941 9.170931 
1 1 1    3   10   16 o   63.872   5.6167   34.033   5.8902   0.0000   0.0000   34.033   5.8902  ?   ?    63.872   5.6167      ?      ? 
1 1 1    3   10   17 o  132.248   4.5049  146.776   9.7671  137.426   13.788  156.192   13.837  127.932   6.5644  136.564   6.1713 -8.632408 9.009802 
1 1 1    3   10   18 o  108.401   5.6315  100.101   10.021   98.036   13.998  102.272   14.352  107.263   7.9486  109.540   7.9797 -2.277443 11.26309 
1 1 1    3   10   19 o  128.522   5.0499  136.712   9.2178  133.525   10.598  146.614   18.682  126.499   5.1025  130.545   8.7162 -4.045883 10.09989 
1 1 1    3   10   20 f   17.090   6.8396   1.3167   2.9100   1.3167   2.9100   0.0000   0.0000   17.090   6.8396  ?   ?       ?      ? 
1 1 1    3   10   21 o   93.336   3.8692   73.464   5.9262   72.842   8.2329   74.132   8.5371   92.962   5.3939   93.710   5.5486 -0.7481689 7.738324 
1 1 1    3   11    0 f  401.350   9.1633  1330.82   59.853  1377.98   91.549  1295.61   79.098  407.289   13.690  395.411   12.184 11.87756 18.32668 
1 1 1    3   11    1 o  189.989   3.9058  294.015   11.958  311.685   19.050  282.526   15.361  194.621   5.9618  185.356   5.0475 9.265457 7.811509 
1 1 1    3   11    2 f  135.680   3.3079  147.700   6.8662  161.376   12.417  141.677   8.2406  140.059   5.3998  131.301   3.8226 8.758041 6.615883 
1 1 1    3   11    3 o  242.804   4.3653  485.111   17.399  473.370   24.324  497.411   24.896  239.797   6.1782  245.812   6.1687 -6.014923 8.730531 
1 1 1    3   11    4 o  152.443   3.6076  184.831   8.3591  207.665   15.390  175.277   9.9556  158.855   5.9008  146.031   4.1522 12.82324 7.215294 
1 1 1    3   11    5 o  264.751   4.9931  576.016   21.670  546.627   29.656  609.687   31.743  257.533   7.0135  271.968   7.1087 -14.43481 9.986109 
1 1 1    3   11    6 o  198.781   4.3664  321.976   13.806  338.950   22.780  312.123   17.356  202.807   6.8413  194.754   5.4277 8.053589 8.732896 
1 1 1    3   11    7 o  109.502   4.7761   96.881   8.0557  104.358   14.331   93.427   9.7401  112.463   7.7614  106.541   5.5681 5.922234 9.552136 
1 1 1    3   11    8 o  115.845   6.0745  110.580   11.554   0.0000   0.0000  110.580   11.554  ?   ?   115.845   6.0745      ?      ? 
1 1 1    3   11    9 o  171.972   5.5355  244.223   15.537  241.695   20.819  247.401   23.342  171.032   7.4139  172.912   8.2219 -1.879272 11.07091 
1 1 1    3   11   10 o  123.049   4.7951  123.411   8.5506  128.386   16.757  121.660   9.9423  124.546   8.1948  121.552   4.9818 2.994415 9.590265 
1 1 1    3   11   11 o  131.985   4.8843  138.335   8.6274  154.801   19.290  134.217   9.6460  136.363   8.6156  127.608   4.6039 8.754570 9.768590 
1 1 1    3   11   12 o   72.343   5.8307   40.469   6.5265   52.978   11.877   35.058   7.8115   79.683   9.0784   65.004   7.3191 14.67877 11.66134 
1 1 1    3   11   13 o   86.942   4.7804   63.720   6.4453   59.397   10.902   66.043   7.9916   84.484   7.8592   89.400   5.4445 -4.916107 9.560876 
1 1 1    3   11   14 o  131.820   5.1983  141.961   9.6819  150.760   19.781  139.189   11.103  133.943   8.9948  129.697   5.2138 4.245468 10.39666 
1 1 1    3   11   15 o   76.214   5.0906   48.865   5.7966   48.091   10.639   49.191   6.9127   75.466   8.5866   76.963   5.4705 -1.497002 10.18112 
1 1 1    3   11   16 f   38.686   6.3853   14.455   3.7839   8.8513   7.2943   16.518   4.4260   32.889   11.241   44.482   6.0601 -11.59274 12.77066 
1 1 1    3   11   17 o  109.182   5.6354   91.154   7.4062  116.359   19.461   86.885   8.0088  116.066   10.212  102.297   4.7683 13.76920 11.27073 
1 1 1    3   11   18 o   61.885   5.6723   30.871   5.0120   36.316   10.287   29.176   5.7393   64.758   9.6754   59.012   5.9235 5.746117 11.34464 
1 1 1    3   11   19 o  121.568   4.5044  126.111   8.8018  118.491   13.676  131.498   11.500  118.003   7.0590  125.133   5.5973 -7.130165 9.008830 
1 1 1    3   11   20 f   71.254   5.8504   42.861   6.8444   0.0000   0.0000   42.861   6.8444  ?   ?    71.254   5.8504      ?      ? 
1 1 1    3   11   21 o   69.686   5.8255   41.265   5.7944   43.556   11.571   40.499   6.6943   70.081   10.056   69.291   5.8842 0.7897797 11.65096 
1 1 1    3   12    0 o  316.386   5.7785  823.201   29.932  861.414   44.377  791.307   40.543  323.060   8.3663  309.711   7.9730 13.34903 11.55697 
1 1 1    3   12    1 o  372.003   7.6375  1144.10   46.569  1242.59   67.438  1054.34   64.384  387.334   10.604  356.671   10.994 30.66266 15.27506 
1 1 1    3   12    2 o   67.561   6.5466   37.601   7.2618   37.601   7.2618   0.0000   0.0000   67.561   6.5466  ?   ?       ?      ? 
1 1 1    3   12    3 o   68.968   10.949   39.423   12.399   0.0000   0.0000   39.423   12.399  ?   ?    68.968   10.949      ?      ? 
1 1 1    3   12    4 o  256.595   5.2766  531.139   21.613  592.863   35.719  495.484   27.147  267.987   8.1178  245.203   6.7432 22.78435 10.55319 
1 1 1    3   12    5 o  113.923   7.3440  119.477   12.095   78.360   20.608  141.083   14.939   97.018   12.937  130.828   6.9546 -33.80973 14.68809 
1 1 1    3   12    6 o  240.108   4.4746  476.049   17.580  461.962   25.728  488.387   24.077  236.727   6.6194  243.490   6.0227 -6.763168 8.949220 
1 1 1    3   12    7 o  332.370   8.1878  913.220   44.682   0.0000   0.0000  913.220   44.682  ?   ?   332.370   8.1878      ?      ? 
1 1 1    3   12    8 o  146.147   5.9587  178.516   14.158  198.330   19.519  156.516   20.567  154.892   7.6751  137.403   9.1168 17.48903 11.91733 
1 1 1    3   12    9 o   63.298   5.6956   33.012   5.9010   29.958   8.0165   36.622   8.7181   60.118   8.1217   66.479   7.9873 -6.361282 11.39114 
1 1 1    3   12   10 o  315.718   7.9807  828.052   41.369   0.0000   0.0000  828.052   41.369  ?   ?   315.718   7.9807      ?      ? 
1 1 1    3   12   11 o  151.193   4.9378  186.394   10.218  195.326   21.804  183.881   11.566  153.066   8.6758  149.320   4.7177 3.745819 9.875556 
1 1 1    3   12   12 o  235.960   5.8056  457.956   20.723  479.184   37.828  448.853   24.771  239.166   9.6333  232.753   6.4821 6.412796 11.61112 
1 1 1    3   12   13 o   68.677   5.6597   37.980   6.1166   44.302   10.550   34.778   7.5072   72.701   8.8383   64.654   7.0720 8.046921 11.31937 
1 1 1    3   12   14 o   23.425   6.1711   3.6346   2.7619   2.9011   6.1189   3.8222   3.0952   24.904   9.9348   21.946   7.3234 2.958731 12.34227 
1 1 1    3   12   15 o   86.030   5.2002   61.437   7.3453   0.0000   0.0000   61.437   7.3453  ?   ?    86.030   5.2002      ?      ? 
1 1 1    3   12   16 o   19.194   8.6656  -2.6891   5.8045  -2.6891   5.8045   0.0000   0.0000   19.194   8.6656  ?   ?       ?      ? 
1 1 1    3   12   17 o   68.948   5.5698   37.687   5.2860   46.208   11.541   35.425   5.9464   72.857   9.6479   65.039   5.5685 7.817665 11.13955 
1 1 1    3   12   18 o   61.272   7.7180   32.138   7.7644   0.0000   0.0000   32.138   7.7644  ?   ?    61.272   7.7180      ?      ? 
1 1 1    3   12   19 o   50.688   6.6936   23.440   4.6774   22.045   9.3352   23.908   5.4047   48.241   11.868   53.135   6.1952 -4.894012 13.38729 
1 1 1    3   12   20 o  121.335   4.7503  127.096   9.0409  120.271   14.943  131.037   11.355  118.001   7.7128  124.670   5.5474 -6.669044 9.500597 
1 1 1    3   13    0 o   53.896   4.6853   23.972   4.1281   21.222   5.7917   26.812   5.8854   50.739   6.9522   57.053   6.2828 -6.313717 9.370534 
1 1 1    3   13    1 o  313.834   5.2079  808.547   26.525  788.844   34.766  835.991   41.031  309.377   6.8443  318.291   7.8515 -8.913757 10.41585 
1 1 1    3   13    2 o   82.049   4.9860   53.265   6.3369   49.203   7.6460   62.176   11.325   77.300   6.0244   86.798   7.9465 -9.497780 9.971951 
1 1 1    3   13    3 o  246.915   4.9174  503.946   19.671  510.668   25.896  494.778   30.245  248.958   6.3352  244.872   7.5226 4.085953 9.834897 
1 1 1    3   13    4 o  204.063   4.2863  337.146   13.844  365.257   23.259  321.723   17.228  210.446   6.7316  197.679   5.3081 12.76654 8.572652 
1 1 1    3   13    5 o   66.820   4.8644   36.751   5.2973   30.951   7.2915   43.235   7.7088   61.231   7.2528   72.409   6.4842 -11.17840 9.728730 
1 1 1    3   13    6 o  122.976   5.0392  119.370   9.3798  139.233   17.525  111.395   11.104  129.702   8.2297  116.250   5.8177 13.45207 10.07834 
1 1 1    3   13    7 o  147.035   4.6288  173.807   10.459  191.375   18.777  165.904   12.594  152.162   7.5159  141.908   5.4051 10.25378 9.257664 
1 1 1    3   13    8 o  154.107   4.3975  196.431   11.065  197.345   14.905  195.309   16.515  154.564   5.8735  153.650   6.5464 0.9144745 8.795075 
1 1 1    3   13    9 o   48.697   6.6069   20.405   5.0677   20.489   7.5630   20.337   6.8270   48.697   9.7985   48.697   8.8653 0.5378723E-03 13.21377 
1 1 1    3   13   10 o   93.348   5.3476   70.975   8.0744   64.413   10.392   80.972   12.826   88.071   7.1867   98.624   7.9208 -10.55296 10.69525 
1 1 1    3   13   11 o   54.487   5.4399   16.854   3.7160   39.562   10.214   13.390   3.9893   68.760   9.0478   40.214   6.0421 28.54585 10.87977 
1 1 1    3   13   12 o  126.165   5.5471  122.348   8.9340  150.686   21.692  116.559   9.8041  133.607   9.8886  118.724   5.0296 14.88355 11.09418 
1 1 1    3   13   13 o  101.313   4.9225   83.316   6.8828   90.370   14.615   81.305   7.8022  103.524   8.5983   99.101   4.7951 4.422470 9.844966 
1 1 1    3   13   14 o   95.119   5.0690   73.908   6.8626   79.822   13.913   72.007   7.8891   97.092   8.7274   93.145   5.1585 3.946632 10.13797 
1 1 1    3   13   15 o   64.445   5.4699   34.135   5.0043   37.287   10.195   33.135   5.7439   65.869   9.4268   63.021   5.5511 2.847996 10.93978 
1 1 1    3   13   16 f   32.074   11.453   8.2920   7.6234   8.2920   7.6234   0.0000   0.0000   32.074   11.453  ?   ?       ?      ? 
1 1 1    3   13   17 o   57.866   5.9324   22.618   4.4718   40.316   11.270   19.310   4.8717   67.832   10.119   47.899   6.1946 19.93288 11.86482 
1 1 1    3   13   18 o   72.426   5.6143   42.793   5.7050   49.645   11.962   40.776   6.4906   75.200   9.6887   69.653   5.6756 5.546883 11.22868 
1 1 1    3   13   19 o   56.397   7.6688   29.303   6.8839   19.348   9.4671   40.473   10.028   44.879   12.425   67.915   8.9929 -23.03653 15.33756 
1 1 1    3   13   20 o   67.881   5.8099   39.096   6.4752   0.0000   0.0000   39.096   6.4752  ?   ?    67.881   5.8099      ?      ? 
1 1 1    3   14    0 o  196.016   3.9881  316.379   12.796  318.052   18.872  314.954   17.408  196.471   5.8503  195.562   5.4216 0.9086456 7.976187 
1 1 1    3   14    1 o  144.148   4.0670  170.953   9.5474  173.159   14.495  169.262   12.689  144.936   6.0912  143.360   5.3907 1.576447 8.134078 
1 1 1    3   14    2 o  182.096   4.1770  271.672   12.394  286.396   18.912  260.589   16.409  186.358   6.1810  177.833   5.6199 8.524979 8.353904 
1 1 1    3   14    3 o  165.327   7.4112  225.873   20.117   0.0000   0.0000  225.873   20.117  ?   ?   165.327   7.4112      ?      ? 
1 1 1    3   14    4 o  165.302   6.4371  224.757   15.820  230.269   29.623  222.557   18.713  166.393   10.843  164.211   6.9405 2.181625 12.87413 
1 1 1    3   14    5 o  137.072   4.7305  155.317   10.616  156.794   14.515  153.618   15.566  137.807   6.4149  136.336   6.9540 1.470779 9.460915 
1 1 1    3   14    6 o  109.424   7.3842   99.269   13.267   0.0000   0.0000   99.269   13.267  ?   ?   109.424   7.3842      ?      ? 
1 1 1    3   14    7 o  162.988   8.3352  220.872   22.306  220.872   22.306   0.0000   0.0000  162.988   8.3352  ?   ?       ?      ? 
1 1 1    3   14    8 o  269.306   8.3502  603.662   36.922   0.0000   0.0000  603.662   36.922  ?   ?   269.306   8.3502      ?      ? 
1 1 1    3   14    9 o  190.993   12.139  222.872   27.131  190.150   28.794  481.966   81.022  150.125   11.682  231.862   21.283 -81.73666 24.27827 
1 1 1    3   14   10 o  251.164   6.5403  523.068   26.971   0.0000   0.0000  523.068   26.971  ?   ?   251.164   6.5403      ?      ? 
1 1 1    3   14   11 o   67.820   5.1324   37.174   4.9511   40.939   10.099   35.982   5.6807   69.733   8.8208   65.907   5.2496 3.825531 10.26477 
1 1 1    3   14   12 f  121.651   11.983  142.087   16.770  145.783   18.505  125.092   39.678  131.397   8.5774  111.905   22.378 19.49212 23.96511 
1 1 1    3   14   13 f   28.835   6.1461   7.6812   3.0870   2.6211   6.6307   9.0816   3.4881   25.296   10.253   32.373   6.7799 -7.076279 12.29227 
1 1 1    3   14   14 o   86.388   5.0425   62.085   7.1522   0.0000   0.0000   62.085   7.1522  ?   ?    86.388   5.0425      ?      ? 
1 1 1    3   14   15 o  145.802   4.8573  174.035   8.7157  188.618   21.457  171.153   9.5380  147.958   8.8328  143.646   4.0441 4.311569 9.714585 
1 1 1    3   14   16 o   76.733   5.1196   51.680   5.9712   44.815   10.231   55.226   7.3534   72.217   8.6288   81.248   5.5123 -9.030869 10.23925 
1 1 1    3   14   17 o   14.999   5.0914  -3.0046   2.3403  -4.4962   6.3572  -2.7707   2.5170   18.852   8.7184   11.147   5.2611 7.705460 10.18278 
1 1 1    3   14   18 o   25.229   6.0077   5.3624   3.4665  -9.2923   8.2575   8.4976   3.8194   19.562   9.3187   30.897   7.5850 -11.33550 12.01540 
1 1 1    3   14   19 o   37.323   7.6517   13.007   5.7136   2.8077   8.8678   20.246   7.4711   27.648   11.593   46.998   9.9897 -19.35074 15.30339 
1 1 1    3   15    0 o  250.777   4.9854  519.916   20.082  521.614   31.907  518.802   25.842  250.920   7.7448  250.634   6.2799 0.2865753 9.970893 
1 1 1    3   15    1 o  240.009   4.9637  466.214   18.584  444.760   22.716  509.624   32.313  232.104   5.9610  247.914   7.9386 -15.81013 9.927476 
1 1 1    3   15    2 o  118.336   5.2914  115.513   10.281   0.0000   0.0000  115.513   10.281  ?   ?   118.336   5.2914      ?      ? 
1 1 1    3   15    3 o  277.938   5.2655  637.043   23.870  671.944   36.254  610.332   31.716  284.496   7.7613  271.380   7.1180 13.11603 10.53109 
1 1 1    3   15    4 o  184.554   4.3755  275.002   12.267  299.001   22.441  264.775   14.649  189.931   7.1961  179.177   4.9797 10.75406 8.751086 
1 1 1    3   15    5 f  169.920   7.5211  239.462   20.983   0.0000   0.0000  239.462   20.983  ?   ?   169.920   7.5211      ?      ? 
1 1 1    3   15    6 o   41.892   6.8642   15.346   4.6058   14.437   6.9751   16.048   6.1330   40.705   10.399   43.080   8.9628 -2.374584 13.72833 
1 1 1    3   15    7 o   59.590   8.0421   29.540   7.8683   0.0000   0.0000   29.540   7.8683  ?   ?    59.590   8.0421      ?      ? 
1 1 1    3   15    8 o  115.651   5.8531  109.944   10.920  103.208   14.013  120.361   17.426  111.341   7.6655  119.961   8.8473 -8.619362 11.70619 
1 1 1    3   15    9 o   86.296   5.3038   57.234   6.7306   73.048   13.436   51.935   7.7767   93.416   8.7598   79.176   5.9822 14.23984 10.60762 
1 1 1    3   15   11 o   75.145   5.0813   46.368   5.4132   50.052   11.028   45.198   6.2132   76.587   8.7701   73.704   5.1344 2.882973 10.16251 
1 1 1    3   15   12 o   70.035   6.0080   40.960   6.8035   45.291   10.784   38.096   8.7689   72.923   9.0068   67.147   7.9538 5.775200 12.01604 
1 1 1    3   15   13 o   61.357   5.4388   31.605   4.7353   32.265   9.4970   31.386   5.4628   61.334   9.4307   61.380   5.4206 -0.4585648E-01 10.87756 
1 1 1    3   15   14 o   44.160   6.4251   17.087   3.8411   17.251   8.2419   17.042   4.3414   43.257   11.432   45.062   5.8678 -1.805069 12.85011 
1 1 1    3   15   15 o  105.466   4.1958   94.260   7.1895   83.051   10.491  104.186   9.8723   99.294   6.4351  111.639   5.3860 -12.34504 8.391587 
1 1 1    3   15   16 o  137.093   4.1881  159.500   9.0949  152.912   14.780  163.515   11.538  134.322   6.7020  139.865   5.0243 -5.542755 8.376187 
1 1 1    3   15   17 o   61.418   6.2217   33.764   5.1803   32.068   10.311   34.337   5.9912   58.985   11.053   63.851   5.7149 -4.866764 12.44337 
1 1 1    3   15   18 o   75.599   5.8501   51.221   6.8461   33.169   9.8298   68.226   9.5404   61.425   9.7467   89.772   6.4727 -28.34683 11.70018 
1 1 1    3   16    0 o   28.289   8.2389   4.2550   3.3960  -6.6200   16.143   4.7586   3.4738   32.372   14.548   24.206   7.7374 8.166460 16.47785 
1 1 1    3   16    1 o  130.055   6.0812  133.753   10.987  127.954   12.434  154.393   23.460  124.405   6.0877  135.705   10.529 -11.30035 12.16236 
1 1 1    3   16    2 o  173.857   3.9325  247.506   10.953  239.999   13.936  259.639   17.716  170.548   4.9767  177.166   6.0903 -6.618134 7.865016 
1 1 1    3   16    3 o  116.907   6.6178  119.175   11.300  103.438   20.780  125.783   13.465  110.642   11.439  123.172   6.6581 -12.53004 13.23563 
1 1 1    3   16    4 o   60.064   6.6417   29.891   6.5499   0.0000   0.0000   29.891   6.5499  ?   ?    60.064   6.6417      ?      ? 
1 1 1    3   16    5 o   46.117   6.2510   17.437   4.3920   21.664   7.5454   15.271   5.4014   50.089   9.5230   42.144   8.1002 7.944019 12.50205 
1 1 1    3   16    6 o  105.927   5.9596   92.887   10.365   0.0000   0.0000   92.887   10.365  ?   ?   105.927   5.9596      ?      ? 
1 1 1    3   16    7 o  111.641   4.1527   95.052   5.7114  116.133   14.512   91.188   6.2128  118.068   7.4862  105.214   3.5965 12.85419 8.305322 
1 1 1    3   16    8 o   36.390   12.191   2.3125   4.2225   0.3207   38.988   2.3362   4.2475   51.476   22.908   21.304   8.3463 30.17204 24.38099 
1 1 1    3   16    9 o   36.760   9.3541   11.912   5.6596   0.0000   0.0000   11.912   5.6596  ?   ?    36.760   9.3541      ?      ? 
1 1 1    3   16   10 o   32.380   7.1447   9.0325   4.1788   8.0425   6.7025   9.6620   5.3447   31.541   10.776   33.220   9.3849 -1.678503 14.28950 
1 1 1    3   16   11 o   62.986   11.679   22.935   7.8377   18.977   8.1832   66.859   27.261   45.770   11.021   80.201   20.595 -34.43144 23.35892 
1 1 1    3   16   12 o  116.792   5.4178  115.065   10.193  116.491   16.071  114.105   13.185  117.075   8.3608  116.508   6.8925 0.5674896 10.83561 
1 1 1    3   16   13 o   86.202   5.0954   62.022   7.2116   0.0000   0.0000   62.022   7.2116  ?   ?    86.202   5.0954      ?      ? 
1 1 1    3   16   14 o   27.263   5.1489   7.0690   3.3155 -12.5375   7.5625   11.734   3.6889   17.168   8.3589   37.357   6.0142 -20.18880 10.29770 
1 1 1    3   16   15 o   35.924   6.8201   11.665   3.5962   10.733   7.9899   11.901   4.0271   34.947   11.766   36.901   6.9006 -1.953781 13.64013 
1 1 1    3   16   16 o   23.221   6.6033   2.9936   3.3639   0.6163   7.5993   3.5730   3.7514   24.398   10.498   22.043   8.0132 2.354700 13.20661 
1 1 1    3   16   17 f   71.088   5.7243   46.095   6.0585   36.281   10.391   51.150   7.4573   64.213   9.8554   77.963   5.8258 -13.74930 11.44859 
1 1 1    3   17    1 o   87.917   4.8270   63.487   6.7374   66.802   11.162   61.588   8.4503   89.588   7.5887   86.246   5.9676 3.342453 9.654016 
1 1 1    3   17    2 f   83.594   4.8638   58.690   6.5765   53.039   9.8921   63.167   8.8040   79.852   7.5451   87.336   6.1397 -7.484352 9.727530 
1 1 1    3   17    3 o  112.758   4.7299  103.557   8.6625   93.046   11.285  118.637   13.516  105.951   6.4870  119.564   6.8853 -13.61330 9.459831 
1 1 1    3   17    4 o  149.045   4.2722  183.728   10.428  177.875   14.163  190.657   15.410  146.497   5.8883  151.593   6.1915 -5.096252 8.544367 
1 1 1    3   17    5 f  215.749   4.4054  386.645   15.588  377.757   21.460  396.574   22.682  213.171   6.1313  218.328   6.3275 -5.156372 8.810788 
1 1 1    3   17    6 o   98.299   5.2365   79.258   8.1809   74.758   10.225   87.261   13.637   94.700   6.5764  101.899   8.1508 -7.199257 10.47303 
1 1 1    3   17    7 o   71.266   5.5014   42.786   6.3896   43.222   9.6554   42.446   8.5229   71.477   8.2274   71.056   7.3055 0.4211426 11.00277 
1 1 1    3   17    8 o  112.568   6.2465  105.790   11.545   0.0000   0.0000  105.790   11.545  ?   ?   112.568   6.2465      ?      ? 
1 1 1    3   17    9 o   34.943   7.2228   10.707   4.2687   10.709   7.2904   10.706   5.2657   35.128   11.207   34.757   9.1148 0.3702621 14.44566 
1 1 1    3   17   10 o   53.456   6.8812   25.450   5.7682   16.371   8.0418   35.070   8.2783   42.541   11.316   64.372   7.8326 -21.83092 13.76249 
1 1 1    3   17   11 o  173.754   6.4100  254.076   18.286   0.0000   0.0000  254.076   18.286  ?   ?   173.754   6.4100      ?      ? 
1 1 1    3   17   12 o  106.381   5.1441   95.519   8.9705   88.553   12.364  103.260   13.034  102.257   7.3645  110.504   7.1841 -8.246986 10.28819 
1 1 1    3   17   13 o   76.889   5.3715   50.206   5.7742   51.261   11.806   49.874   6.6201   76.598   9.3872   77.180   5.2242 -0.5819550 10.74297 
1 1 1    3   17   14 o   91.191   4.8220   71.659   7.0987   59.112   10.279   83.100   9.8155   83.109   7.5327   99.272   6.0221 -16.16325 9.644005 
1 1 1    3   17   15 o   30.808   6.2236   0.5528   2.4079   22.337   8.7012  -1.2537   2.5057   49.026   11.072   12.590   5.6878 36.43614 12.44711 
1 1 1    3   17   16 o   44.155   6.9835   20.387   4.4910   11.091   9.2486   23.256   5.1373   35.788   12.633   52.522   5.9574 -16.73354 13.96706 
1 1 1    3   18    0 o   41.194   6.3556   14.259   3.9116   16.415   7.1460   13.337   4.6740   43.097   10.249   39.292   7.5191 3.805351 12.71118 
1 1 1    3   18    1 f  118.499   5.4482  117.104   9.8694  116.041   11.935  119.401   17.553  118.097   6.1550  118.900   8.9916 -0.8024063 10.89646 
1 1 1    3   18    2 o   54.723   8.8780   36.290   7.3352   1.2746   18.718   42.642   7.9728   37.965   16.405   71.480   6.7934 -33.51472 17.75603 
1 1 1    3   18    3 o   20.818   5.7360   1.8568   3.1078  -5.7977   6.0531   4.5969   3.6216   17.725   8.3004   23.911   7.9190 -6.185760 11.47206 
1 1 1    3   18    4 o   33.220   9.1687   9.7425   5.1645   0.0000   0.0000   9.7425   5.1645  ?   ?    33.220   9.1687      ?      ? 
1 1 1    3   18    5 o   47.303   9.9856   21.951   5.9430  -0.4870   25.795   23.208   6.1073   42.043   18.675   52.563   7.0768 -10.51936 19.97129 
1 1 1    3   18    6 o   39.449   10.928   13.860   7.3212   13.860   7.3212   0.0000   0.0000   39.449   10.928  ?   ?       ?      ? 
1 1 1    3   18    7 o   74.722   13.237   57.968   8.6114   47.513   40.021   58.476   8.8179   65.961   25.681   83.483   6.4333 -17.52184 26.47414 
1 1 1    3   18    8 o   30.957   7.1868   7.6681   4.0181   9.4677   7.0604   6.8061   4.8867   33.446   11.056   28.467   9.1852 4.979740 14.37362 
1 1 1    3   18    9 o   27.629   7.1207   5.5874   3.9697   5.8011   7.1532   5.4923   4.7719   28.989   10.965   26.270   9.0871 2.718634 14.24133 
1 1 1    3   18   10 o  106.511   8.1757   91.304   11.426   85.354   12.637  117.956   26.745  100.164   7.6841  112.857   14.433 -12.69309 16.35135 
1 1 1    3   18   11 o  102.802   5.9776   88.786   10.089   0.0000   0.0000   88.786   10.089  ?   ?   102.802   5.9776      ?      ? 
1 1 1    3   18   13 o   26.093   5.5098   6.7687   3.1916 -13.2742   8.5733   9.9933   3.4388   18.402   8.9460   33.785   6.4343 -15.38254 11.01959 
1 1 1    3   18   14 o   41.577   6.8062   8.1157   3.2480   31.484   10.347   5.5615   3.4209   57.956   11.280   25.199   7.6203 32.75711 13.61250 
1 1 1    3   18   15 f   65.728   10.635   39.089   11.477   39.089   11.477   0.0000   0.0000   65.728   10.635  ?   ?       ?      ? 
1 1 1    3   19    0 o   43.170   13.338   16.649   10.408   0.0000   0.0000   16.649   10.408  ?   ?    43.170   13.338      ?      ? 
1 1 1    3   19    1 o  153.772   6.4433  197.738   16.268  197.738   16.268   0.0000   0.0000  153.772   6.4433  ?   ?       ?      ? 
1 1 1    3   19    2 o   38.729   6.3805   14.226   4.2340   6.4183   6.7242   19.355   5.4500   29.456   10.725   48.003   6.9149 -18.54757 12.76109 
1 1 1    3   19    3 o   29.390   6.7167   7.4730   3.7452   4.3838   6.4474   9.0463   4.6012   26.755   10.338   32.025   8.5783 -5.270119 13.43339 
1 1 1    3   19    4 o   34.520   7.1801   10.084   4.1205   12.021   7.3200   9.1857   4.9853   36.774   11.153   32.265   9.0460 4.509792 14.36012 
1 1 1    3   19    5 f   49.565   9.3865   18.342   6.7255   14.496   7.5582   32.969   14.740   40.143   11.097   58.987   15.142 -18.84423 18.77305 
1 1 1    3   19    6 o   92.095   8.2504   72.169   12.475   72.169   12.475   0.0000   0.0000   92.095   8.2504  ?   ?       ?      ? 
1 1 1    3   19    7 o  111.297   4.9345  103.279   9.0171   0.0000   0.0000  103.279   9.0171  ?   ?   111.297   4.9345      ?      ? 
1 1 1    3   19    8 o   40.486   7.5271   14.804   4.8909   14.666   8.4459   14.874   5.9992   40.149   11.936   40.823   9.1740 -0.6742287 15.05419 
1 1 1    3   19    9 o   48.082   7.0954   20.099   5.2524   23.941   8.8257   17.992   6.5359   51.276   10.823   44.888   9.1779 6.387508 14.19073 
1 1 1    3   19   11 o   95.611   7.8178   78.570   12.272   78.570   12.272   0.0000   0.0000   95.611   7.8178  ?   ?       ?      ? 
1 1 1    3   19   12 o   17.927   8.5108  -7.4315   6.7717  -7.4315   6.7717   0.0000   0.0000   17.927   8.5108  ?   ?       ?      ? 
1 1 1    3   19   13 o   80.479   5.2939   58.457   6.5558   44.427   10.432   67.613   8.4278   71.361   8.9038   89.597   5.7291 -18.23597 10.58771 
1 1 1    3   20    0 f   40.035   6.1789   10.890   3.5442   22.912   7.5117   7.4473   4.0197   50.922   9.3282   29.147   8.1054 21.77518 12.35773 
1 1 1    3   20    1 f   57.695   5.7313   25.981   4.9044   34.123   9.6788   23.168   5.6889   62.914   9.3698   52.475   6.6029 10.43944 11.46266 
1 1 1    3   20    2 o   50.360   6.0569   21.747   4.6028   23.024   8.0257   21.122   5.6186   50.697   9.9972   50.023   6.8410 0.6737213 12.11376 
1 1 1    3   20    3 o   63.948   5.4161   34.121   5.4519   37.360   9.2790   32.413   6.7375   65.925   8.5726   61.971   6.6217 3.954258 10.83224 
1 1 1    3   20    4 o   27.500   6.8281   4.6225   3.4981   9.8558   6.8759   2.7949   4.0633   33.583   10.901   21.416   8.2250 12.16768 13.65612 
1 1 1    3   20    5 o  123.705   4.6278  128.780   9.3856  119.876   13.167  137.977   13.382  119.274   6.7236  128.136   6.3607 -8.862076 9.255615 
1 1 1    3   20    6 o   60.213   15.439   6.5132   13.525  104.592   44.948  -3.2520   14.183   90.052   27.700   30.374   13.645 59.67808 30.87835 
1 1 1    3   20    7 o  149.869   6.0350  189.237   14.850   0.0000   0.0000  189.237   14.850  ?   ?   149.869   6.0350      ?      ? 
1 1 1    3   20    8 o   90.544   7.9184   70.352   11.772   70.352   11.772   0.0000   0.0000   90.544   7.9184  ?   ?       ?      ? 
1 1 1    3   20    9 o   34.495   9.9988  -2.2635   6.6762  -6.3643   7.1549   25.342   18.564   19.151   8.9860   49.840   17.865 -30.68898 19.99763 
1 1 1    3   20   10 f   93.413   6.4904   74.030   9.9544   0.0000   0.0000   74.030   9.9544  ?   ?    93.413   6.4904      ?      ? 
1 1 1    3   20   11 o   67.145   29.268   87.838   60.647   87.838   60.647   0.0000   0.0000   67.145   29.268  ?   ?       ?      ? 
1 1 1    3   20   12 o   44.742   13.132   19.674   10.278   19.674   10.278   0.0000   0.0000   44.742   13.132  ?   ?       ?      ? 
1 1 1    3   21    0 o   65.064   5.8611   29.882   5.6121   53.427   11.521   22.557   6.4261   78.667   8.9199   51.461   7.6055 27.20563 11.72210 
1 1 1    3   21    1 o   31.807   7.9500   9.3358   4.4724 -40.1335   22.737   11.327   4.5615   27.872   13.755   35.742   7.9755 -7.870472 15.89998 
1 1 1    3   21    2 o   27.475   6.4839   1.6462   3.0768   14.464   7.4688  -0.9737   3.3767   39.656   11.056   15.294   6.7770 24.36198 12.96773 
1 1 1    3   21    3 o   25.151   8.5014   5.1951   4.1715   0.0000   0.0000   5.1951   4.1715  ?   ?    25.151   8.5014      ?      ? 
1 1 1    3   21    4 o  114.767   6.0209  109.267   9.5756  105.330   10.865  122.964   20.267  111.835   5.9170  117.699   10.488 -5.863510 12.04187 
1 1 1    3   21    5 o   94.621   5.7957   75.279   9.0039   0.0000   0.0000   75.279   9.0039  ?   ?    94.621   5.7957      ?      ? 
1 1 1    3   21    6 o   29.353   6.7442   7.4250   4.4282  -4.2852   8.3902   11.946   5.2134   22.311   10.207   36.395   8.8174 -14.08440 13.48830 
1 1 1    3   21    7 o   46.835   12.479   21.165   9.7694   21.165   9.7694   0.0000   0.0000   46.835   12.479  ?   ?       ?      ? 
1 1 1    3   21    8 o   52.805   8.2924   24.160   7.1894   0.0000   0.0000   24.160   7.1894  ?   ?    52.805   8.2924      ?      ? 
1 1 1    3   21   10 o   59.822   7.3276   31.873   6.6293   35.239   11.590   30.236   8.0819   60.833   12.030   58.811   8.3698 2.021267 14.65518 
1 1 1    3   22    0 o   40.818   7.4969   14.710   4.8391   0.0000   0.0000   14.710   4.8391  ?   ?    40.818   7.4969      ?      ? 
1 1 1    3   22    1 o   75.576   6.1141   50.087   7.5420   44.645   10.744   55.374   10.590   71.218   9.1880   79.934   8.0690 -8.715477 12.22821 
1 1 1    3   22    2 o   32.673   7.3116   9.7306   4.0986   7.5482   8.5109   10.390   4.6766   31.444   11.945   33.903   8.4355 -2.459446 14.62311 
1 1 1    3   22    3 o   27.264   6.8126  -0.2272   3.2304   15.712   8.5982  -2.8468   3.4857   40.740   12.026   13.789   6.4044 26.95089 13.62527 
1 1 1    3   22    4 o   52.965   12.335   26.604   10.526   26.604   10.526   0.0000   0.0000   52.965   12.335  ?   ?       ?      ? 
1 1 1    3   22    5 o   65.192   12.308   47.127   8.0907   39.116   37.621   47.516   8.2846   55.821   23.667   74.562   6.7673 -18.74092 24.61511 
1 1 1    3   22    6 f   61.405   7.1888   35.102   6.4371   30.878   11.284   37.140   7.8375   56.960   12.416   65.849   7.2492 -8.888870 14.37759 
1 1 1    3   22    7 o   37.994   6.7952   13.495   5.8473  -7.1715   9.9928   24.255   7.2107   23.080   10.761   52.909   8.3006 -29.82850 13.59045 
1 1 1    3   23    0 o   56.039   9.6559   40.643   7.1729  -2.5582   26.803   43.976   7.4444   39.935   18.261   72.143   6.2849 -32.20822 19.31185 
1 1 1    3   23    1 o   82.713   5.8766   58.303   7.1519   60.864   13.601   57.324   8.4081   83.052   9.9744   82.374   6.2169 0.6784897 11.75318 
1 1 1    3   23    2 o   45.972   7.1892   23.473   5.9274   3.3128   10.443   33.056   7.1995   29.743   12.532   62.200   7.0497 -32.45784 14.37839 
1 1 1    3   23    3 f   74.095   8.4666   50.961   9.7857   48.909   12.433   54.303   15.865   73.603   10.288   74.588   13.450 -0.9845963 16.93319 
1 1 1    4    0    0 o  219.595   4.0467  397.044   20.602  397.044   20.602  397.044   20.602  219.595   5.7229  219.595   5.7229 -0.000000 0.000000 
1 1 1    4    0    1 o  155.516   4.5025  199.772   16.197  199.772   16.197  199.772   16.197  155.516   6.3675  155.516   6.3675 -0.000000 0.000000 
1 1 1    4    0    2 o   37.394   12.237   16.912   11.730   16.912   11.730   16.912   11.730   37.394   17.305   37.394   17.305 0.000000 0.000000 
1 1 1    4    0    3 o   37.101   13.038   16.873   13.594   16.873   13.594   16.873   13.594   37.101   18.439   37.101   18.439 0.000000 0.000000 
1 1 1    4    0    4 o  101.026   6.7125   86.424   15.426   86.424   15.426   86.424   15.426  101.026   9.4929  101.026   9.4929 0.000000 0.000000 
1 1 1    4    0    5 o  165.107   4.2507  225.201   16.247  225.201   16.247  225.201   16.247  165.107   6.0114  165.107   6.0114 -0.000000 0.000000 
1 1 1    4    0    6 o  369.695   6.2759  1131.75   53.803  1131.75   53.803  1131.75   53.803  369.695   8.8754  369.695   8.8754 0.000000 0.000000 
1 1 1    4    0    7 o  113.773   3.5289  107.145   9.2816  107.145   9.2816  107.145   9.2816  113.773   4.9906  113.773   4.9906 0.000000 0.000000 
1 1 1    4    0    8 o  335.464   7.3314  933.214   56.983  933.214   56.983  933.214   56.983  335.464   10.368  335.464   10.368 0.000000 0.000000 
1 1 1    4    0    9 o  385.253   5.9144  1223.94   52.850  1223.94   52.850  1223.94   52.850  385.253   8.3642  385.253   8.3642 -0.000000 0.000000 
1 1 1    4    0   10 o   37.944   4.4945   12.783   3.6259   12.783   3.6259   12.783   3.6259   37.944   6.3562   37.944   6.3562 -0.000000 0.000000 
1 1 1    4    0   11 o  362.813   5.8827  1084.90   49.499  1084.90   49.499  1084.90   49.499  362.813   8.3194  362.813   8.3194 0.000000 0.000000 
1 1 1    4    0   12 o  277.871   6.0542  637.577   38.978  637.577   38.978  637.577   38.978  277.871   8.5620  277.871   8.5620 -0.000000 0.000000 
1 1 1    4    0   13 o  600.148   9.2594  2985.76  128.892  2985.76  128.892  2985.76  128.892  600.148   13.095  600.148   13.095 -0.000000 0.000000 
1 1 1    4    0   14 o  646.912   14.374  3529.44  215.431  3529.44  215.431  3529.44  215.431  646.912   20.328  646.912   20.328 0.000000 0.000000 
1 1 1    4    0   15 o  139.254   3.4861  160.149   11.240  160.149   11.240  160.149   11.240  139.254   4.9300  139.254   4.9300 -0.000000 0.000000 
1 1 1    4    0   16 o   64.953   4.1213   35.589   6.1007   35.589   6.1007   35.589   6.1007   64.953   5.8285   64.953   5.8285 -0.000000 0.000000 
1 1 1    4    0   17 o   46.761   4.7039   19.092   4.8085   19.092   4.8085   19.092   4.8085   46.761   6.6523   46.761   6.6523 -0.000000 0.000000 
1 1 1    4    0   18 o   46.576   6.8682   20.197   6.5476   20.197   6.5476   20.197   6.5476   46.576   9.7131   46.576   9.7131 0.000000 0.000000 
1 1 1    4    0   19 f   13.746   6.0290   1.1217   3.8432   1.1217   3.8432   1.1217   3.8432   13.746   8.5263   13.746   8.5263 -0.000000 0.000000 
1 1 1    4    0   20 o   85.787   3.9425   61.660   7.7771   61.660   7.7771   61.660   7.7771   85.787   5.5755   85.787   5.5755 -0.000000 0.000000 
1 1 1    4    0   21 o  147.716   3.8089  181.405   13.025  181.405   13.025  181.405   13.025  147.716   5.3866  147.716   5.3866 -0.000000 0.000000 
1 1 1    4    0   22 o   7.9165   3.9357  -3.0790   2.8055  -3.0790   2.8055  -3.0790   2.8055   7.9165   5.5659   7.9165   5.5659 -0.000000 0.000000 
1 1 1    4    0   23 o   42.534   5.6210   16.663   4.9831   16.663   4.9831   16.663   4.9831   42.534   7.9493   42.534   7.9493 -0.000000 0.000000 
1 1 1    4    1    0 o  143.131   3.9686  164.678   8.7210  158.177   10.503  179.111   15.649  138.726   4.6113  147.537   6.4603 -8.810455 7.937219 
1 1 1    4    1    1 o  137.609   4.6747  155.848   10.560  154.944   14.786  156.789   15.087  137.204   6.5635  138.014   6.6581 -0.8093414 9.349299 
1 1 1    4    1    2 o  190.243   4.7306  286.065   13.192  272.243   15.326  325.592   25.918  181.893   5.1317  198.594   7.9486 -16.70061 9.461272 
1 1 1    4    1    3 o  171.701   4.9312  242.519   13.833  237.572   18.575  248.678   20.727  169.772   6.6637  173.629   7.2706 -3.856354 9.862327 
1 1 1    4    1    4 o  109.931   7.6334   90.005   9.3910   86.345   10.010  116.900   27.134  102.281   5.9605  117.581   14.055 -15.29982 15.26679 
1 1 1    4    1    5 o   22.785   8.5591  -1.0808   1.0727  -1.0715   1.0742  -4.4007   20.308   7.5071   3.5095   38.064   16.755 -30.55674 17.11823 
1 1 1    4    1    6 o   76.476   4.5599   45.737   4.9998   53.823   10.239   43.205   5.7293   80.551   7.7422   72.400   4.8197 8.151886 9.119817 
1 1 1    4    1    7 o  169.373   4.5868  234.113   10.334  243.154   22.891  231.798   11.582  170.999   8.1531  167.747   4.2051 3.252258 9.173675 
1 1 1    4    1    8 o  108.720   5.0374   97.668   8.9871   98.565   12.948   96.834   12.485  109.191   7.2221  108.249   7.0244 0.9426575 10.07478 
1 1 1    4    1    9 o  249.864   4.1528  514.098   16.969  514.797   25.151  513.515   22.989  249.984   6.1279  249.743   5.6064 0.2411652 8.305566 
1 1 1    4    1   10 o  198.075   3.5761  322.322   11.584  325.660   17.204  319.554   15.668  198.999   5.2655  197.151   4.8404 1.848129 7.152224 
1 1 1    4    1   11 o  265.522   4.7658  580.746   20.762  576.736   29.876  584.491   28.873  264.618   6.8764  266.426   6.6005 -1.807678 9.531641 
1 1 1    4    1   12 o  149.548   4.5957  182.898   10.131  187.309   19.255  181.210   11.913  150.672   7.7835  148.424   4.8885 2.247772 9.191309 
1 1 1    4    1   13 o   84.167   3.7621   57.020   5.0858   64.423   8.2709   52.520   6.4490   88.444   5.6957   79.889   4.9166 8.554634 7.524215 
1 1 1    4    1   14 o   39.516   5.4343   10.578   3.1939   7.0844   3.6963   20.873   6.3453   28.780   7.6798   50.251   7.6907 -21.47139 10.86856 
1 1 1    4    1   15 o  361.902   6.0196  1090.07   35.737  1084.35   51.536  1095.38   49.600  360.880   8.6978  362.924   8.3240 -2.043945 12.03911 
1 1 1    4    1   16 o   81.665   5.1702   49.112   5.6743   45.035   6.2910   66.901   13.141   73.847   5.1886   89.484   8.9445 -15.63750 10.34044 
1 1 1    4    1   17 o  172.402   4.7499  245.816   12.346  244.722   14.770  248.351   22.492  172.117   5.2265  172.688   7.9328 -0.5705566 9.499777 
1 1 1    4    1   18 o   80.870   3.8638   54.214   5.1262   55.417   7.4278   53.120   7.0835   81.715   5.5363   80.026   5.3911 1.689560 7.727520 
1 1 1    4    1   19 o   81.441   4.6529   55.659   5.9374   54.943   9.9752   56.052   7.3889   80.799   7.5193   82.083   5.4826 -1.284103 9.305849 
1 1 1    4    1   20 o  181.281   4.9245  275.259   13.169  280.336   24.880  273.283   15.521  181.428   8.3524  181.134   5.2191 0.2939453 9.848933 
1 1 1    4    1   21 o   65.122   4.2119   35.591   4.5001   34.087   6.3716   37.088   6.3567   63.717   6.0905   66.528   5.8195 -2.810635 8.423846 
1 1 1    4    1   22 o  130.567   4.9813  143.014   9.3250  140.781   10.796  149.573   18.506  129.715   5.0691  131.419   8.5765 -1.703766 9.962534 
1 1 1    4    1   23 o   89.277   3.9947   67.284   5.8529   68.353   8.4271   66.288   8.1351   89.935   5.7070   88.618   5.5912 1.317894 7.989472 
1 1 1    4    2    0 o  208.879   4.1733  357.940   14.080  364.891   22.081  353.176   18.279  210.542   6.3876  207.217   5.3727 3.325287 8.346646 
1 1 1    4    2    1 o  175.760   4.4167  253.846   12.675  249.206   16.979  259.684   19.048  173.977   5.9441  177.543   6.5343 -3.565903 8.833443 
1 1 1    4    2    2 o  126.244   5.2206  131.422   10.816  126.461   15.054  136.715   15.550  123.782   7.4075  128.707   7.3586 -4.924789 10.44125 
1 1 1    4    2    3 o  208.672   7.2566  334.649   16.311  326.567   17.324  397.734   48.400  199.175   5.2976  218.169   13.512 -18.99332 14.51313 
1 1 1    4    2    4 o   75.144   9.0950   47.317   6.8869   46.939   7.3021   50.361   20.718   75.372   5.9006   74.916   17.206 0.4562912 18.18991 
1 1 1    4    2    5 o   94.864   8.6075   74.337   10.835   73.629   12.142   77.105   24.009   94.314   7.8409   95.414   15.326 -1.099815 17.21495 
1 1 1    4    2    6 o  165.683   4.5061  226.424   11.342  228.228   20.382  225.615   13.650  165.944   7.4808  165.422   5.0257 0.5218048 9.012248 
1 1 1    4    2    7 o  192.374   4.2087  305.617   12.045  304.938   22.397  305.894   14.287  192.008   7.1043  192.740   4.5146 -0.7312622 8.417435 
1 1 1    4    2    8 o  171.624   4.8731  240.336   11.895  248.795   23.960  237.569   13.703  173.372   8.4173  169.875   4.9130 3.496841 9.746198 
1 1 1    4    2    9 o   79.378   3.5821   51.781   4.6639   50.395   6.4262   53.323   6.7795   78.260   5.0013   80.497   5.1296 -2.236923 7.164169 
1 1 1    4    2   10 o   80.653   4.5350   52.685   5.4891   55.652   10.199   51.476   6.5127   82.184   7.5586   79.122   5.0133 3.062538 9.070087 
1 1 1    4    2   11 o   76.023   4.5550   46.802   5.2451   45.601   6.2636   49.623   9.5958   74.459   5.1236   77.586   7.5328 -3.127884 9.110083 
1 1 1    4    2   12 o  132.904   3.6194  144.870   7.8246  148.641   11.975  142.061   10.336  134.390   5.4270  131.419   4.7904 2.971817 7.238810 
1 1 1    4    2   13 o   65.402   3.8592   35.126   4.1366   36.786   6.0766   33.692   5.6470   66.835   5.5375   63.969   5.3766 2.866413 7.718319 
1 1 1    4    2   14 o  280.599   5.4852  653.610   24.749  665.666   32.088  635.908   38.884  284.007   6.8815  277.191   8.5438 6.815338 10.97049 
1 1 1    4    2   15 o  143.804   3.7147  168.801   8.4448  177.439   14.138  164.010   10.530  146.539   5.8763  141.069   4.5461 5.470154 7.429492 
1 1 1    4    2   16 o  138.898   3.7133  159.090   8.4260  156.712   11.325  162.038   12.610  137.777   5.0065  140.020   5.4853 -2.243347 7.426537 
1 1 1    4    2   17 o  202.359   3.6331  338.046   12.042  336.096   16.453  340.296   17.673  201.771   4.9664  202.948   5.3039 -1.176956 7.266114 
1 1 1    4    2   18 o  128.850   4.8357  135.185   8.6423  145.195   18.181  132.262   9.8232  131.289   8.4342  126.412   4.7329 4.876991 9.671412 
1 1 1    4    2   19 o  131.229   3.7732  143.233   8.1215  144.415   11.773  142.160   11.218  131.709   5.4444  130.748   5.2256 0.9607544 7.546412 
1 1 1    4    2   20 o   99.286   4.9255   80.267   7.0832   77.170   8.1976   89.391   14.071   96.227   5.1886  102.344   8.3737 -6.117485 9.850923 
1 1 1    4    2   21 o   51.334   4.4477   21.835   3.7193   18.851   4.9327   25.766   5.6620   47.321   6.3489   55.348   6.2306 -8.027317 8.895437 
1 1 1    4    2   22 o   59.180   5.0785   30.180   4.7971   21.989   6.6781   38.913   6.8955   50.507   8.0531   67.853   6.1896 -17.34575 10.15697 
1 1 1    4    2   23 o  114.336   4.9218  111.730   8.5427  111.738   15.273  111.727   10.306  113.460   8.1987  115.212   5.4479 -1.751984 9.843682 
1 1 1    4    3    0 o  355.273   5.6810  1042.43   33.132  1056.60   47.408  1028.91   46.323  357.620   8.0740  352.925   7.9941 4.695038 11.36204 
1 1 1    4    3    1 o   44.465   12.545   16.911   9.5571   16.911   9.5571   0.0000   0.0000   44.465   12.545  ?   ?       ?      ? 
1 1 1    4    3    2 o  167.108   4.4886  224.103   11.518  213.842   13.858  247.033   20.716  161.185   5.2364  173.031   7.2919 -11.84608 8.977273 
1 1 1    4    3    3 o   92.083   6.7356   75.147   9.5171   89.895   12.351   53.592   14.932  104.204   7.2190   79.962   11.374 24.24232 13.47113 
1 1 1    4    3    4 o   75.757   16.966   50.682   20.578   0.0000   0.0000   50.682   20.578  ?   ?    75.757   16.966      ?      ? 
1 1 1    4    3    5 o  122.318   7.5872  106.874   8.1566  103.823   8.4457  149.177   31.443  112.251   4.5825  132.385   14.466 -20.13377 15.17430 
1 1 1    4    3    6 o   92.975   7.0931   71.649   10.828   0.0000   0.0000   71.649   10.828  ?   ?    92.975   7.0931      ?      ? 
1 1 1    4    3    7 o   7.8979   3.7565  -1.7128   1.3310   0.0000   0.0000  -1.7128   1.3310  ?   ?    7.8979   3.7565      ?      ? 
1 1 1    4    3    8 o  241.932   5.0528  477.562   16.737  491.708   35.585  473.544   18.965  243.925   8.8853  239.939   4.8141 3.985565 10.10567 
1 1 1    4    3    9 o  162.487   5.0093  205.098   8.4265  234.213   25.979  201.674   8.9082  168.313   9.4010  156.661   3.4633 11.65115 10.01863 
1 1 1    4    3   10 o  301.801   6.0718  746.933   27.463  763.506   50.734  740.065   32.662  303.832   10.170  299.771   6.6361 4.060486 12.14366 
1 1 1    4    3   11 o  418.984   7.9274  1451.78   51.191  1444.59   62.386  1466.62   89.559  418.111   9.0878  419.856   12.992 -1.744781 15.85485 
1 1 1    4    3   12 o  110.660   4.0966  101.224   7.4099  106.665   10.196   95.132   10.788  113.842   5.4546  107.477   6.1135 6.365471 8.193142 
1 1 1    4    3   13 o  143.192   4.4730  168.671   9.8060  169.976   17.376  168.061   11.878  143.492   7.3754  142.891   5.0630 0.6002502 8.945989 
1 1 1    4    3   14 o  126.910   3.5704  132.541   7.4303  131.334   10.233  133.888   10.806  126.307   4.9346  127.512   5.1616 -1.205292 7.140884 
1 1 1    4    3   15 o  160.355   4.2715  213.066   11.185  218.345   15.164  206.768   16.565  162.601   5.6801  158.109   6.3811 4.492294 8.543006 
1 1 1    4    3   16 o  213.330   3.7922  375.905   13.280  375.611   18.973  376.188   18.593  213.234   5.4194  213.426   5.3061 -0.1912689 7.584481 
1 1 1    4    3   17 f   54.665   5.8548   24.739   5.2548   24.739   5.2548   0.0000   0.0000   54.665   5.8548  ?   ?       ?      ? 
1 1 1    4    3   18 o   85.839   4.5438   62.010   6.2036   59.284   9.9819   63.726   7.9186   84.103   7.2288   87.575   5.5072 -3.471779 9.087605 
1 1 1    4    3   19 o   41.430   4.7718   14.601   3.1708   13.354   4.4138   15.931   4.5581   39.261   7.1089   43.599   6.3675 -4.337547 9.543649 
1 1 1    4    3   20 o  189.031   4.6394  301.632   13.965  303.550   17.760  298.526   22.603  190.425   5.6804  187.636   7.3369 2.789825 9.278811 
1 1 1    4    3   21 o   51.158   5.5471   19.694   4.1613   16.828   4.7710   28.808   8.5074   44.637   6.5099   57.679   8.9835 -13.04125 11.09426 
1 1 1    4    3   22 o   53.932   4.3964   24.638   3.8922   25.345   5.5609   23.959   5.4495   54.697   6.1921   53.167   6.2428 1.530655 8.792897 
1 1 1    4    3   23 o   88.341   4.8696   65.687   6.6395   68.397   11.638   64.380   8.0841   89.168   7.9496   87.514   5.6262 1.654778 9.739111 
1 1 1    4    4    0 o  401.168   7.7188  1339.19   48.757  1344.98   60.971  1328.92   81.203  403.054   9.2135  399.282   12.387 3.772125 15.43755 
1 1 1    4    4    1 o  117.960   5.0259  109.613   9.3139   98.155   11.375  132.921   16.224  109.102   6.3501  126.819   7.7919 -17.71694 10.05175 
1 1 1    4    4    2 o   76.124   6.0605   43.781   6.1592   40.927   6.8333   56.143   14.222   70.383   5.9132   81.864   10.581 -11.48118 12.12105 
1 1 1    4    4    3 o  210.833   5.1438  362.903   13.763  360.292   15.203  374.753   32.393  209.223   4.4258  212.443   9.2870 -3.220688 10.28767 
1 1 1    4    4    4 o   63.235   4.7311   32.886   4.8979   30.623   6.6308   35.603   7.2661   60.858   6.6361   65.612   6.7450 -4.753983 9.462216 
1 1 1    4    4    5 o   83.406   6.8615   57.574   9.3963   57.574   9.3963   0.0000   0.0000   83.406   6.8615  ?   ?       ?      ? 
1 1 1    4    4    6 o   54.662   7.2181   24.732   6.4781   0.0000   0.0000   24.732   6.4781  ?   ?    54.662   7.2181      ?      ? 
1 1 1    4    4    7 o   66.333   7.4904   36.389   8.1578   0.0000   0.0000   36.389   8.1578  ?   ?    66.333   7.4904      ?      ? 
1 1 1    4    4    8 o  105.999   4.5372   91.268   7.1040   95.568   13.529   89.631   8.3474  107.617   7.6565  104.381   4.8707 3.236290 9.074481 
1 1 1    4    4    9 o   27.767   5.3361   5.2800   2.7478   11.575   4.4377   1.3653   3.4994   36.810   7.5946   18.724   7.4979 18.08628 10.67228 
1 1 1    4    4   10 o  176.045   5.4792  246.364   13.081  271.875   28.655  239.648   14.702  181.396   9.6212  170.693   5.2459 10.70366 10.95843 
1 1 1    4    4   11 o  117.045   4.2766  113.551   8.0769  108.460   12.490  117.209   10.589  114.741   6.6301  119.349   5.4037 -4.608505 8.553217 
1 1 1    4    4   12 o  153.301   3.7050  189.139   8.5325  203.850   15.900  183.189   10.112  157.328   6.1552  149.273   4.1259 8.054764 7.410048 
1 1 1    4    4   13 o  158.902   4.8142  202.145   9.6730  218.264   23.133  198.730   10.649  162.368   8.6773  155.436   4.1726 6.931900 9.628418 
1 1 1    4    4   14 o  104.785   3.5315   88.983   5.9013   84.563   7.4219   96.580   9.7308  101.344   4.4605  108.225   5.4762 -6.881073 7.062908 
1 1 1    4    4   15 o   48.175   8.9528   19.926   6.8207   0.0000   0.0000   19.926   6.8207  ?   ?    48.175   8.9528      ?      ? 
1 1 1    4    4   16 o  137.325   4.6360  154.753   9.3756  152.950   11.015  159.492   17.860  136.152   4.9276  138.498   7.8542 -2.345596 9.271993 
1 1 1    4    4   17 f  109.439   3.5620   95.118   5.8507   89.744   6.8953  108.937   11.056  104.294   4.0267  114.583   5.8769 -10.28907 7.124043 
1 1 1    4    4   18 o   95.946   3.8321   76.717   6.0349   77.034   8.6498   76.417   8.4238   96.122   5.4808   95.770   5.3573 0.3523026 7.664178 
1 1 1    4    4   19 o   17.212   6.8987   1.2650   2.9653   1.2650   2.9653   0.0000   0.0000   17.212   6.8987  ?   ?       ?      ? 
1 1 1    4    4   20 o   84.353   3.8885   59.391   5.3730   62.011   7.9301   57.167   7.3053   86.034   5.6140   82.673   5.3819 3.360977 7.777013 
1 1 1    4    4   21 o  102.394   4.9290   87.970   7.5085   86.408   8.8807   91.887   14.061  101.549   5.3264  103.238   8.2952 -1.689392 9.858001 
1 1 1    4    4   22 o   72.688   4.1774   44.071   4.9353   49.031   7.6667   40.562   6.4492   76.045   6.1404   69.331   5.6656 6.714279 8.354863 
1 1 1    4    4   23 o  138.850   3.5723  160.528   7.9883  165.677   12.670  157.130   10.292  140.445   5.4945  137.255   4.5669 3.189499 7.144613 
1 1 1    4    5    0 o  104.577   4.6556   90.429   7.9667   90.420   11.757   90.438   10.833  104.540   6.8500  104.613   6.3068 -0.7228851E-01 9.311152 
1 1 1    4    5    1 o  190.453   3.8687  300.014   12.008  308.307   16.161  289.794   17.940  193.453   5.0882  187.453   5.8291 6.000809 7.737439 
1 1 1    4    5    2 o   85.872   5.7874   55.485   6.4120   52.384   7.0446   70.464   15.482   79.730   5.3814   92.015   10.248 -12.28492 11.57474 
1 1 1    4    5    3 o  142.096   4.8517  150.510   10.179  132.012   11.741  206.471   20.421  126.456   5.6550  157.735   7.8852 -31.27835 9.703394 
1 1 1    4    5    4 o  105.520   4.9063   92.224   8.4946   89.850   12.127   94.511   11.903  104.167   7.0906  106.873   6.7832 -2.706467 9.812675 
1 1 1    4    5    5 o  186.762   6.3933  288.561   19.604   0.0000   0.0000  288.561   19.604  ?   ?   186.762   6.3933      ?      ? 
1 1 1    4    5    6 o  161.689   5.6165  209.821   13.783  199.972   16.416  233.356   25.376  155.671   6.4226  167.707   9.2158 -12.03571 11.23303 
1 1 1    4    5    7 o  327.433   5.7448  885.666   30.157  888.277   38.718  881.639   48.085  328.241   7.1842  326.625   8.9665 1.616577 11.48958 
1 1 1    4    5    8 o  216.203   4.7763  383.041   16.535  394.600   26.677  375.830   21.071  218.754   7.4276  213.652   6.0068 5.101471 9.552557 
1 1 1    4    5    9 o  145.710   7.3433  174.954   17.568  174.954   17.568   0.0000   0.0000  145.710   7.3433  ?   ?       ?      ? 
1 1 1    4    5   10 o  247.830   7.3837  477.845   22.285  555.122   56.811  463.792   24.227  258.314   13.395  237.346   6.2169 20.96800 14.76750 
1 1 1    4    5   11 o  104.770   4.5001   90.045   7.0778   91.359   13.017   89.493   8.4335  105.238   7.5334  104.302   4.9247 0.9360275 9.000288 
1 1 1    4    5   12 o  305.768   6.7464  771.013   33.869   0.0000   0.0000  771.013   33.869  ?   ?   305.768   6.7464      ?      ? 
1 1 1    4    5   13 o  229.105   5.4294  428.379   16.990  443.993   36.283  423.993   19.229  231.309   9.5536  226.902   5.1616 4.406570 10.85881 
1 1 1    4    5   14 o  191.932   3.7280  303.420   11.719  297.024   15.948  310.927   17.278  189.765   5.1185  194.099   5.4216 -4.334549 7.455999 
1 1 1    4    5   15 o  126.031   3.7178  130.674   7.6308  127.776   10.116  134.502   11.624  124.454   4.9506  127.608   5.5479 -3.154022 7.435531 
1 1 1    4    5   16 f  280.686   4.6828  652.674   21.320  659.497   32.865  647.716   28.015  281.729   7.1050  279.642   6.1018 2.087036 9.365537 
1 1 1    4    5   17 o   80.162   3.8643   53.095   5.0714   50.804   6.8653   55.848   7.5240   78.284   5.3413   82.041   5.5857 -3.756844 7.728554 
1 1 1    4    5   18 o   14.286   6.2622  -0.6232   2.8108   0.0000   0.0000  -0.6232   2.8108  ?   ?    14.286   6.2622      ?      ? 
1 1 1    4    5   19 o   47.384   5.9258   17.883   4.0627   23.090   7.9606   16.050   4.7242   51.030   9.8581   43.738   6.5785 7.292286 11.85153 
1 1 1    4    5   20 o   14.274   4.4292  -0.6060   1.9855  -0.6106   2.6834  -0.6005   2.9517   13.901   6.1053   14.646   6.4185 -0.7448311 8.858454 
1 1 1    4    5   21 o   68.169   5.0238   40.067   5.4835   42.261   7.1442   36.922   8.5547   70.775   6.1480   65.563   7.9471 5.211555 10.04760 
1 1 1    4    5   22 o   77.836   4.8807   50.602   5.8387   54.450   10.397   48.829   7.0566   79.491   7.9660   76.180   5.6418 3.311073 9.761483 
1 1 1    4    5   23 o   60.707   4.4275   31.134   4.3940   34.572   6.5882   28.379   5.8973   63.686   6.3007   57.727   6.2220 5.958351 8.855056 
1 1 1    4    6    0 o  104.199   4.9500   90.039   8.4533   93.670   11.775   86.178   12.143  106.402   6.7399  101.995   7.2514 4.406563 9.899985 
1 1 1    4    6    1 o  219.878   6.2796  380.213   14.479  373.813   15.341  432.411   43.809  213.025   4.3862  226.732   11.768 -13.70636 12.55914 
1 1 1    4    6    2 o  266.466   5.0264  586.695   21.936  571.301   29.829  604.823   32.371  262.728   6.9151  270.202   7.2967 -7.473846 10.05287 
1 1 1    4    6    3 o  152.091   3.0523  190.531   7.6205  189.213   10.651  191.913   10.907  151.557   4.2805  152.626   4.3525 -1.068817 6.104691 
1 1 1    4    6    4 o  129.282   9.9459  139.382   21.112   0.0000   0.0000  139.382   21.112  ?   ?   129.282   9.9459      ?      ? 
1 1 1    4    6    5 o  117.652   7.4248  123.933   12.588   95.866   22.842  136.176   15.086  106.925   13.011  128.379   7.1572 -21.45374 14.84965 
1 1 1    4    6    6 o  248.349   7.4555  475.050   23.377  456.220   25.602  569.458   57.328  235.300   6.6270  261.397   13.358 -26.09700 14.91106 
1 1 1    4    6    7 o   43.139   5.5078   14.830   3.7310   21.690   6.0065   10.521   4.7609   51.284   7.1334   34.994   8.3940 16.28990 11.01568 
1 1 1    4    6    8 o  335.158   6.7918  921.782   35.849  947.630   60.236  907.605   44.610  338.510   10.838  331.805   8.1886 6.705170 13.58356 
1 1 1    4    6    9 o  147.843   5.1754  170.035   9.5253  195.887   23.600  165.004   10.411  154.010   9.3331  141.675   4.4757 12.33545 10.35075 
1 1 1    4    6   10 o   71.243   5.1119   41.470   5.8827   43.854   9.2948   39.877   7.5981   72.913   7.7642   69.573   6.6517 3.339844 10.22389 
1 1 1    4    6   11 o  113.044   5.5018   89.759   6.3510  126.993   20.864   85.956   6.6674  123.830   10.262  102.258   3.9712 21.57214 11.00360 
1 1 1    4    6   12 o   58.948   5.5356   28.619   5.3576   0.0000   0.0000   28.619   5.3576  ?   ?    58.948   5.5356      ?      ? 
1 1 1    4    6   13 o  329.517   6.2347  898.286   31.696  904.254   55.295  895.365   38.682  329.805   10.212  329.229   7.1561 0.5751038 12.46941 
1 1 1    4    6   14 f   54.016   5.3121   24.084   4.2968   24.495   7.9332   23.913   5.1115   54.227   8.9102   53.805   5.7862 0.4224892 10.62411 
1 1 1    4    6   15 o   60.732   4.8778   30.034   4.5528   29.046   5.4980   32.191   8.1211   59.275   5.6493   62.189   7.9535 -2.914597 9.755673 
1 1 1    4    6   16 o   52.249   4.2020   22.251   3.5746   26.610   5.4235   18.904   4.7530   56.712   5.8246   47.785   6.0581 8.927273 8.403983 
1 1 1    4    6   17 o   29.194   5.5115   7.5801   2.8321   4.1669   4.2777   10.244   3.7790   23.954   8.5768   34.435   6.9241 -10.48108 11.02295 
1 1 1    4    6   18 o   30.896   7.6136   8.3522   3.8372   0.0000   0.0000   8.3522   3.8372  ?   ?    30.896   7.6136      ?      ? 
1 1 1    4    6   19 o   74.257   5.2031   44.710   5.5770   50.516   11.173   42.783   6.4362   76.882   8.8511   71.631   5.4726 5.250824 10.40629 
1 1 1    4    6   20 o   43.423   6.0178   18.041   4.0525   23.494   5.2716   10.163   6.3363   52.923   6.0668   33.923   10.395 19.00000 12.03550 
1 1 1    4    6   21 o   70.902   5.0864   41.996   5.5608   40.463   6.7391   45.268   9.8439   69.328   5.9205   72.476   8.2724 -3.148163 10.17276 
1 1 1    4    6   22 f   52.969   6.4273   23.890   5.5897   23.890   5.5897   0.0000   0.0000   52.969   6.4273  ?   ?       ?      ? 
1 1 1    4    7    0 o   85.273   5.5897   60.364   7.7420   59.746   10.206   61.202   11.882   84.837   7.3268   85.709   8.4436 -0.8719025 11.17935 
1 1 1    4    7    1 o   60.468   5.7941   25.158   4.6862   21.952   5.1564   40.371   11.233   51.511   6.0969   69.425   9.8545 -17.91398 11.58812 
1 1 1    4    7    3 o   56.927   7.5892   31.908   6.0254   37.337   7.1437   18.524   11.216   67.272   6.4676   46.582   13.731 20.69065 15.17839 
1 1 1    4    7    4 o   48.431   15.010   19.825   13.170   0.0000   0.0000   19.825   13.170  ?   ?    48.431   15.010      ?      ? 
1 1 1    4    7    5 o  227.433   5.3566  424.690   18.872  420.782   23.085  432.567   32.771  226.037   6.2202  228.828   8.7226 -2.790756 10.71327 
1 1 1    4    7    6 o  280.131   11.129  558.125   32.188  532.691   33.842  799.364  104.226  253.992   8.1151  306.270   20.727 -52.27769 22.25887 
1 1 1    4    7    7 o  257.517   5.9052  522.920   23.134  486.989   27.489  610.145   42.830  243.198   6.8844  271.837   9.5963 -28.63953 11.81031 
1 1 1    4    7    8 o  110.626   7.7251  100.899   14.031   0.0000   0.0000  100.899   14.031  ?   ?   110.626   7.7251      ?      ? 
1 1 1    4    7    9 o  363.886   7.5252  1084.41   39.943  1124.55   77.377  1069.83   46.638  367.680   12.817  360.092   7.8884 7.588104 15.05034 
1 1 1    4    7   10 o  100.092   4.5176   82.978   7.1207   80.936   11.812   84.144   8.9246   99.068   7.2621  101.116   5.3756 -2.047539 9.035223 
1 1 1    4    7   11 o  195.710   4.7854  309.955   11.655  325.139   28.250  306.840   12.795  198.251   8.6791  193.170   4.0343 5.080032 9.570868 
1 1 1    4    7   12 o  221.448   5.1864  401.324   15.928  412.311   33.223  398.045   18.149  223.027   9.0729  219.869   5.0276 3.157578 10.37277 
1 1 1    4    7   13 o  207.537   5.5284  349.194   15.016  371.233   34.164  343.918   16.717  210.844   9.8690  204.231   4.9853 6.613113 11.05670 
1 1 1    4    7   14 o  140.262   5.4983  151.891   8.8634  180.018   24.342  147.592   9.5167  146.676   10.108  133.847   4.3305 12.82848 10.99660 
1 1 1    4    7   15 o   34.181   5.6016   11.486   3.6266  -0.0564   6.1630   17.600   4.4854   22.243   9.5090   46.118   5.9236 -23.87481 11.20313 
1 1 1    4    7   16 o   80.167   5.6119   53.818   7.3740   54.236   10.764   53.448   10.123   80.416   8.1523   79.918   7.7146 0.4977646 11.22383 
1 1 1    4    7   17 o   76.419   3.9335   48.491   4.9169   51.242   7.3459   46.259   6.6180   78.340   5.7111   74.498   5.4105 3.841682 7.867051 
1 1 1    4    7   18 o   10.898   3.5767  -2.4447   1.5269  -3.7338   1.9801  -0.5540   2.3981   8.6332   4.2194   13.163   5.7766 -4.529818 7.153471 
1 1 1    4    7   19 o   19.869   4.9047   2.1153   2.1885  -0.5791   2.9428   5.4492   3.2734   14.638   6.4122   25.100   7.4235 -10.46176 9.809448 
1 1 1    4    7   20 o   39.369   5.0018   13.387   3.1443   15.596   4.5187   11.313   4.3781   42.975   6.4041   35.762   7.6851 7.213055 10.00365 
1 1 1    4    7   21 o   74.592   4.0664   46.902   4.9756   46.046   6.8667   47.848   7.2196   73.908   5.6587   75.276   5.8413 -1.368156 8.132789 
1 1 1    4    7   22 o   47.930   6.6657   19.512   5.2455   0.0000   0.0000   19.512   5.2455  ?   ?    47.930   6.6657      ?      ? 
1 1 1    4    8    0 o   27.246   6.7871   6.3710   3.0249   6.3710   3.0249   0.0000   0.0000   27.246   6.7871  ?   ?       ?      ? 
1 1 1    4    8    1 o  150.959   4.4004  188.445   10.688  190.017   13.837  186.120   16.831  151.822   5.5508  150.096   6.8295 1.725754 8.800807 
1 1 1    4    8    2 o  133.525   3.7189  145.851   7.9569  151.338   12.834  142.425   10.141  135.507   5.7683  131.544   4.6956 3.963348 7.437867 
1 1 1    4    8    3 o  130.656   3.6515  140.478   7.8316  138.945   11.146  141.973   11.006  129.949   5.2242  131.364   5.1030 -1.414948 7.302936 
1 1 1    4    8    4 o   87.884   4.9509   62.509   6.9292   59.122   8.6883   68.429   11.486   84.713   6.2467   91.055   7.6829 -6.342194 9.901886 
1 1 1    4    8    5 o  112.796   7.7947  104.945   14.436  104.945   14.436   0.0000   0.0000  112.796   7.7947  ?   ?       ?      ? 
1 1 1    4    8    6 o  125.808   4.5916  130.540   9.2136  129.168   14.877  131.394   11.735  125.230   7.2354  126.385   5.6552 -1.155251 9.183287 
1 1 1    4    8    7 o  172.509   5.0913  242.851   14.020  255.110   22.908  235.508   17.729  175.889   7.9327  169.130   6.3843 6.759430 10.18266 
1 1 1    4    8    8 o  103.183   6.8408   87.731   11.589   87.731   11.589   0.0000   0.0000  103.183   6.8408  ?   ?       ?      ? 
1 1 1    4    8    9 o  150.131   10.079  168.610   23.510  265.677   41.945  124.149   28.388  178.333   14.326  121.928   14.181 56.40527 20.15714 
1 1 1    4    8   10 f  113.093   4.6521  101.140   6.8270  112.552   15.903   98.561   7.5589  116.706   8.2996  109.479   4.2052 7.227188 9.304129 
1 1 1    4    8   11 o  191.836   6.1597  303.475   19.401   0.0000   0.0000  303.475   19.401  ?   ?   191.836   6.1597      ?      ? 
1 1 1    4    8   12 o  103.333   4.5812   88.482   7.2842   87.311   12.714   89.055   8.8877  102.714   7.5387  103.953   5.2073 -1.239197 9.162346 
1 1 1    4    8   13 o   80.974   5.0502   51.707   5.8327   59.708   11.989   49.226   6.6761   84.707   8.6201   77.240   5.2643 7.467026 10.10044 
1 1 1    4    8   14 o  278.301   7.1882  628.802   24.482  683.025   60.839  618.325   26.742  283.212   13.084  273.389   5.9577 9.823242 14.37638 
1 1 1    4    8   15 o  110.254   5.2066   92.957   7.0233  113.648   17.991   89.236   7.6286  116.485   9.4067  104.022   4.4666 12.46249 10.41329 
1 1 1    4    8   17 o  105.179   5.0932   89.464   7.4208   99.103   15.741   86.710   8.4145  108.117   8.8677  102.240   5.0127 5.876991 10.18640 
1 1 1    4    8   18 o   83.600   3.9357   54.066   5.0538   47.311   6.0105   70.364   9.3363   75.480   4.8500   91.720   6.1997 -16.23927 7.871412 
1 1 1    4    8   19 o   25.243   9.0588   4.7885   4.7745   0.0000   0.0000   4.7885   4.7745  ?   ?    25.243   9.0588      ?      ? 
1 1 1    4    8   20 o   23.700   9.8614   1.8046   6.3451   1.8046   6.3451   0.0000   0.0000   23.700   9.8614  ?   ?       ?      ? 
1 1 1    4    8   21 o   75.064   4.7062   48.301   5.6793   45.450   8.8203   50.320   7.4227   72.868   7.3724   77.260   5.8515 -4.392105 9.412389 
1 1 1    4    8   22 o  105.936   3.9382   92.290   6.5749  103.598   11.221   86.377   8.1138  110.401   6.1902  101.471   4.8702 8.929771 7.876389 
1 1 1    4    9    0 o  220.588   4.0498  400.514   14.666  395.720   20.570  405.471   20.916  219.247   5.7143  221.929   5.7401 -2.682007 8.099506 
1 1 1    4    9    1 o   51.960   4.7429   22.389   4.0213   24.503   5.5848   20.114   5.7949   54.535   6.2372   49.384   7.1470 5.151794 9.485894 
1 1 1    4    9    2 o  212.316   4.3854  371.453   15.274  391.451   21.699  351.812   21.504  217.999   6.0623  206.634   6.3384 11.36438 8.770837 
1 1 1    4    9    3 o  280.439   6.4857  647.725   29.863  647.725   29.863   0.0000   0.0000  280.439   6.4857  ?   ?       ?      ? 
1 1 1    4    9    4 o   89.141   4.5301   65.441   6.6237   68.834   9.3743   62.058   9.3603   91.456   6.2429   86.827   6.5660 4.629517 9.060143 
1 1 1    4    9    5 o  146.193   4.8113  154.243   8.3387  209.299   22.761  145.708   8.9618  159.240   8.7056  133.145   4.0995 26.09465 9.622540 
1 1 1    4    9    6 o  286.759   5.3535  669.697   24.815  634.870   32.029  721.992   39.248  277.621   7.0268  295.896   8.0787 -18.27545 10.70706 
1 1 1    4    9    7 o  153.133   7.1244  193.296   17.912   0.0000   0.0000  193.296   17.912  ?   ?   153.133   7.1244      ?      ? 
1 1 1    4    9    9 o  190.538   6.3212  291.194   17.423  319.591   34.662  281.593   20.154  196.249   10.757  184.826   6.6415 11.42313 12.64233 
1 1 1    4    9   10 o  167.768   5.2763  221.731   10.063  247.818   27.657  217.750   10.804  172.822   9.7469  162.714   4.0441 10.10847 10.55255 
1 1 1    4    9   11 o  208.153   5.4549  343.193   13.138  379.942   35.264  337.271   14.157  213.836   10.044  202.470   4.2587 11.36549 10.90975 
1 1 1    4    9   12 o  252.273   6.1628  526.200   25.526   0.0000   0.0000  526.200   25.526  ?   ?   252.273   6.1628      ?      ? 
1 1 1    4    9   13 o  101.498   4.4568   85.865   7.3772   77.407   10.683   93.576   10.200   96.627   6.7336  106.370   5.8404 -9.743134 8.913531 
1 1 1    4    9   14 o   44.423   6.7326   17.235   4.7014   16.574   7.3375   17.694   6.1236   43.524   10.408   45.321   8.5427 -1.797466 13.46518 
1 1 1    4    9   15 o   20.531   5.8000   2.0062   2.5565   1.4453   5.5330   2.1584   2.8826   22.475   9.2678   18.587   6.9761 3.888075 11.59993 
1 1 1    4    9   16 o   80.550   5.1011   53.963   5.8674   56.295   11.726   53.185   6.7767   81.170   8.7988   79.930   5.1638 1.240028 10.20214 
1 1 1    4    9   17 f  119.060   4.5170  119.885   8.6259  114.053   13.547  123.861   11.187  116.307   7.0941  121.813   5.5934 -5.506187 9.034012 
1 1 1    4    9   18 o   98.487   4.7434   82.675   7.2670   79.148   12.280   84.576   9.0150   96.401   7.7584  100.573   5.4595 -4.171982 9.486777 
1 1 1    4    9   19 o   22.793   6.3188   1.7046   2.8765   6.3426   6.4833   0.5677   3.2098   28.865   10.528   16.722   6.9905 12.14300 12.63752 
1 1 1    4    9   20 o   24.508   6.5092   4.2787   3.2163   2.5762   6.8327   4.7633   3.6454   25.061   10.312   23.955   7.9455 1.106375 13.01842 
1 1 1    4    9   21 o  146.104   3.8415  179.302   9.0708  183.705   14.199  176.266   11.790  147.292   5.8713  144.916   4.9553 2.375702 7.682918 
1 1 1    4   10    0 o  302.899   5.7288  756.684   28.475  772.378   39.905  740.403   40.646  306.126   7.9394  299.673   8.2610 6.452637 11.45767 
1 1 1    4   10    1 o  194.509   3.8730  305.712   11.415  297.374   13.631  325.295   20.888  190.212   4.3645  198.805   6.3994 -8.592987 7.746064 
1 1 1    4   10    2 o  152.422   3.7354  191.079   9.3427  191.161   13.445  191.002   12.992  152.449   5.3716  152.395   5.1923 0.5364990E-01 7.470824 
1 1 1    4   10    3 o  132.305   5.4887  141.936   10.506  139.335   12.192  149.439   20.707  130.124   5.7065  134.487   9.3776 -4.362869 10.97739 
1 1 1    4   10    4 o  351.319   5.8246  1015.70   33.194  1003.59   43.568  1032.45   51.247  348.950   7.6044  353.688   8.8249 -4.737762 11.64927 
1 1 1    4   10    5 o  245.770   5.1868  499.589   20.859  469.049   30.123  527.724   28.913  238.479   7.6933  253.062   6.9587 -14.58293 10.37355 
1 1 1    4   10    6 o   97.156   4.8170   77.988   7.6630   72.758   10.971   82.969   10.708   93.951   7.1124  100.361   6.4982 -6.410515 9.633996 
1 1 1    4   10    7 o   47.469   5.6273   17.957   4.1943   23.994   6.8713   14.371   5.2951   53.924   7.7610   41.013   8.1507 12.91160 11.25466 
1 1 1    4   10    8 o  259.383   6.5530  554.656   27.907   0.0000   0.0000  554.656   27.907  ?   ?   259.383   6.5530      ?      ? 
1 1 1    4   10    9 o   77.469   5.4027   48.850   6.8127   44.053   8.9461   55.473   10.511   73.022   7.4618   81.917   7.8153 -8.894821 10.80544 
1 1 1    4   10   10 o   35.183   11.188   4.6455   5.5734   5.6711   5.6370 -40.0539   37.214   27.944   9.8626   42.421   20.085 -14.47754 22.37592 
1 1 1    4   10   11 o  136.360   4.6206  151.897   9.0009  157.933   18.022  149.891   10.389  137.876   7.9610  134.843   4.6927 3.032913 9.241165 
1 1 1    4   10   12 o   86.501   4.5530   62.967   6.3442   55.031   9.5592   69.214   8.4813   81.467   7.1466   91.536   5.6433 -10.06858 9.106079 
1 1 1    4   10   13 o   25.495   6.0751   5.2367   2.7719   2.6206   6.0714   5.9255   3.1155   24.712   9.8832   26.278   7.0673 -1.565994 12.15011 
1 1 1    4   10   14 o  163.425   5.6155  221.265   15.068   0.0000   0.0000  221.265   15.068  ?   ?   163.425   5.6155      ?      ? 
1 1 1    4   10   15 o   36.230   6.4288   9.7820   3.2350   15.149   7.2674   8.4557   3.6127   41.285   10.651   31.175   7.2029 10.11011 12.85769 
1 1 1    4   10   16 o  122.399   4.4127  126.095   8.7469  119.131   13.300  131.403   11.611  119.198   6.7960  125.600   5.6304 -6.401733 8.825410 
1 1 1    4   10   17 o  161.405   5.3266  210.313   10.174  234.415   26.469  206.135   11.020  165.066   9.7666  157.744   4.2551 7.322601 10.65325 
1 1 1    4   10   18 o   86.772   5.4425   58.724   6.2788   73.342   14.449   55.321   6.9714   92.097   9.5553   81.447   5.2133 10.65082 10.88490 
1 1 1    4   10   19 o   55.677   10.508   28.192   9.2541   28.192   9.2541   0.0000   0.0000   55.677   10.508  ?   ?       ?      ? 
1 1 1    4   10   20 o   48.669   6.2589   20.055   5.0014   0.0000   0.0000   20.055   5.0014  ?   ?    48.669   6.2589      ?      ? 
1 1 1    4   10   21 o   26.556   7.0332   4.5660   4.5481  -2.0906   7.5021   8.4342   5.7189   22.230   9.9592   30.882   9.9337 -8.652124 14.06637 
1 1 1    4   11    0 o  138.049   3.8003  156.683   8.5959  155.529   11.764  158.005   12.591  137.513   5.2105  138.586   5.5335 -1.073395 7.600558 
1 1 1    4   11    1 o  152.036   3.5724  185.958   8.2200  200.749   15.124  179.756   9.7928  156.183   5.8977  147.889   4.0330 8.294495 7.144823 
1 1 1    4   11    2 o  131.605   3.5152  136.049   6.5125  155.019   13.627  130.434   7.4139  137.224   6.0483  125.988   3.5841 11.23615 7.030456 
1 1 1    4   11    3 o  137.798   3.9471  153.460   8.5291  147.191   10.498  165.635   14.629  133.778   4.7794  141.818   6.2829 -8.039368 7.894127 
1 1 1    4   11    4 o   29.104   7.8102   7.2263   3.8099   0.0000   0.0000   7.2263   3.8099  ?   ?    29.104   7.8102      ?      ? 
1 1 1    4   11    5 o  221.895   4.4359  405.409   16.157  392.902   22.614  418.449   23.092  218.397   6.3067  225.393   6.2398 -6.996323 8.871852 
1 1 1    4   11    6 o  182.353   5.2575  273.629   15.741   0.0000   0.0000  273.629   15.741  ?   ?   182.353   5.2575      ?      ? 
1 1 1    4   11    7 o   37.995   6.3089   12.465   3.8541   11.916   5.7780   12.905   5.1729   37.217   9.4411   38.774   8.3709 -1.556236 12.61772 
1 1 1    4   11    8 o  134.024   13.309  150.625   29.286   0.0000   0.0000  150.625   29.286  ?   ?   134.024   13.309      ?      ? 
1 1 1    4   11    9 o  153.501   5.2827  184.853   10.126  210.612   24.906  179.752   11.083  159.230   9.5268  147.771   4.5681 11.45871 10.56538 
1 1 1    4   11   10 o   97.746   13.918   94.013   11.543   74.145   42.728   95.577   11.989   88.061   26.994  107.431   6.7972 -19.37012 27.83668 
1 1 1    4   11   11 o  111.107   5.0249   97.036   7.3045  111.321   16.930   93.769   8.0969  115.561   8.9230  106.654   4.6238 8.906410 10.04982 
1 1 1    4   11   12 o  153.041   5.3295  190.486   12.044  203.969   23.042  185.418   14.127  156.312   8.9782  149.770   5.7450 6.541306 10.65892 
1 1 1    4   11   13 o   73.054   5.5307   44.666   6.6041   41.192   9.5281   47.878   9.1619   70.245   8.2614   75.863   7.3556 -5.617500 11.06143 
1 1 1    4   11   14 o  118.664   4.7531  115.975   8.0949  120.592   16.072  114.406   9.3701  119.773   8.1730  117.555   4.8548 2.218697 9.506157 
1 1 1    4   11   15 o  122.869   5.2275  125.333   10.546   0.0000   0.0000  125.333   10.546  ?   ?   122.869   5.2275      ?      ? 
1 1 1    4   11   16 o  171.122   5.1837  243.374   12.124  253.837   25.799  240.409   13.735  172.175   9.1262  170.068   4.9188 2.107422 10.36732 
1 1 1    4   11   17 o   58.370   6.4482   28.972   6.0905   32.502   9.6402   26.627   7.8573   61.112   9.6077   55.628   8.6029 5.484070 12.89645 
1 1 1    4   11   18 o   34.475   7.4332   10.011   4.3432   12.998   7.7610   8.6496   5.2408   37.713   11.494   31.237   9.4286 6.476398 14.86647 
1 1 1    4   11   19 o   43.317   7.6128   17.342   5.2951   17.832   8.5104   17.033   6.7637   43.475   11.676   43.158   9.7723 0.3170547 15.22551 
1 1 1    4   11   20 o   69.398   6.6604   35.205   6.6695   60.564   14.241   28.080   7.5486   81.931   10.587   56.865   8.0850 25.06582 13.32072 
1 1 1    4   12    0 o  284.764   5.6150  668.894   25.624  670.837   40.982  667.648   32.833  284.940   8.7599  284.588   7.0269 0.3518372 11.22999 
1 1 1    4   12    1 o   59.693   4.4530   29.370   4.3611   28.694   6.2401   30.015   6.0974   59.016   6.4400   60.369   6.1517 -1.352440 8.905985 
1 1 1    4   12    2 o  273.278   6.2820  609.367   24.840  600.752   28.860  633.989   48.790  270.025   6.5096  276.530   10.746 -6.505310 12.56395 
1 1 1    4   12    3 o  207.294   4.0495  352.547   13.750  370.432   20.310  337.414   18.683  212.121   5.8317  202.467   5.6202 9.653564 8.099053 
1 1 1    4   12    4 o  307.753   6.0048  786.651   29.402  766.108   47.560  799.360   37.407  304.224   9.5216  311.281   7.3192 -7.057404 12.00961 
1 1 1    4   12    5 o  227.220   4.6220  421.478   16.884  405.896   21.595  445.983   27.081  221.959   5.9258  232.481   7.0948 -10.52182 9.243976 
1 1 1    4   12    6 o   90.113   5.3274   67.159   7.8636   66.159   11.473   68.045   10.800   89.458   7.8109   90.768   7.2466 -1.310287 10.65473 
1 1 1    4   12    7 o   31.135   6.4674   7.7788   3.5204   10.569   5.5223   5.8684   4.5693   35.107   9.3954   27.163   8.8901 7.943583 12.93472 
1 1 1    4   12    8 o  114.890   5.6381  108.918   10.635   0.0000   0.0000  108.918   10.635  ?   ?   114.890   5.6381      ?      ? 
1 1 1    4   12    9 o  133.076   5.4182  146.259   11.614  150.580   18.408  143.400   14.970  134.571   8.3316  131.581   6.9292 2.989212 10.83649 
1 1 1    4   12   10 o   97.358   7.3770   78.691   11.792   0.0000   0.0000   78.691   11.792  ?   ?    97.358   7.3770      ?      ? 
1 1 1    4   12   11 o  140.897   4.6157  164.544   9.9670  164.224   17.573  164.696   12.102  140.566   7.6145  141.229   5.2190 -0.6626740 9.231336 
1 1 1    4   12   12 f  104.443   5.0711   83.837   6.5270  101.447   16.530   80.584   7.1043  110.042   9.1489   98.845   4.3775 11.19675 10.14222 
1 1 1    4   12   13 o  114.054   5.4860   98.150   7.2416  125.451   20.012   94.037   7.7681  121.454   10.035  106.653   4.4361 14.80117 10.97204 
1 1 1    4   12   14 o   69.342   5.1557   39.190   5.0816   42.899   10.351   38.012   5.8328   71.053   8.8731   67.632   5.2528 3.421158 10.31133 
1 1 1    4   12   15 o   42.035   10.952   15.995   7.6346   15.995   7.6346   0.0000   0.0000   42.035   10.952  ?   ?       ?      ? 
1 1 1    4   12   16 o   66.044   5.4447   35.181   5.0035   40.942   10.640   33.545   5.6695   68.747   9.4264   63.341   5.4516 5.406364 10.88933 
1 1 1    4   12   17 o   30.632   6.3742   6.4170   4.6024  -6.2308   7.0478   15.821   6.0772   19.163   8.9685   42.101   9.0602 -22.93753 12.74835 
1 1 1    4   12   18 o  112.934   4.4342  107.053   8.1923   95.632   11.148  120.463   12.079  106.367   6.3833  119.500   6.1566 -13.13310 8.868455 
1 1 1    4   12   19 o   91.079   5.3488   69.677   7.9985   0.0000   0.0000   69.677   7.9985  ?   ?    91.079   5.3488      ?      ? 
1 1 1    4   12   20 o   34.998   5.7405   13.302   4.2378  -5.6458   8.0337   20.608   4.9883   20.792   9.6791   49.203   6.1748 -28.41106 11.48093 
1 1 1    4   13    0 o   61.456   7.2379   31.172   7.3033   31.172   7.3033   0.0000   0.0000   61.456   7.2379  ?   ?       ?      ? 
1 1 1    4   13    1 o  268.316   5.1917  594.312   22.074  594.205   36.315  594.375   27.799  268.103   8.2499  268.529   6.3052 -0.4260559 10.38342 
1 1 1    4   13    2 o  125.624   6.3553  121.082   9.9098  116.427   10.805  145.731   24.864  118.901   5.5348  132.346   11.442 -13.44422 12.71067 
1 1 1    4   13    3 o  220.316   5.1153  379.716   16.395  357.457   18.924  446.678   32.824  208.318   5.5330  232.315   8.6054 -23.99719 10.23067 
1 1 1    4   13    4 o  175.948   4.8527  233.991   11.070  292.023   26.474  221.695   12.187  187.768   8.5874  164.129   4.5223 23.63878 9.705426 
1 1 1    4   13    5 o  140.594   4.5628  162.872   10.392  163.972   16.086  162.085   13.614  140.949   6.9511  140.240   5.9126 0.7093811 9.125662 
1 1 1    4   13    6 o  139.596   6.3139  160.949   14.471  160.949   14.471   0.0000   0.0000  139.596   6.3139  ?   ?       ?      ? 
1 1 1    4   13    7 o   82.313   8.7252   41.922   7.8562   37.676   8.2692   81.278   25.175   67.390   7.4736   97.236   15.769 -29.84670 17.45049 
1 1 1    4   13    8 o  261.052   6.9494  564.373   29.786   0.0000   0.0000  564.373   29.786  ?   ?   261.052   6.9494      ?      ? 
1 1 1    4   13    9 o  148.165   7.2641  182.354   17.671   0.0000   0.0000  182.354   17.671  ?   ?   148.165   7.2641      ?      ? 
1 1 1    4   13   10 o  247.201   6.9824  507.443   28.340   0.0000   0.0000  507.443   28.340  ?   ?   247.201   6.9824      ?      ? 
1 1 1    4   13   11 o  176.151   7.7909  258.984   22.532  258.984   22.532   0.0000   0.0000  176.151   7.7909  ?   ?       ?      ? 
1 1 1    4   13   12 o  136.245   4.9751  144.661   7.8399  170.403   21.303  140.628   8.4316  141.969   9.1392  130.522   3.9345 11.44695 9.950123 
1 1 1    4   13   13 o   54.618   6.4764   16.410   4.6181   47.566   11.612   10.556   5.0332   74.629   9.4770   34.607   8.8294 40.02199 12.95270 
1 1 1    4   13   14 o   33.099   6.7221   9.5265   3.5285   0.0000   0.0000   9.5265   3.5285  ?   ?    33.099   6.7221      ?      ? 
1 1 1    4   13   15 o  153.286   5.5510  199.510   13.890  196.101   18.606  203.801   20.875  152.077   7.4515  154.494   8.2297 -2.417633 11.10191 
1 1 1    4   13   16 o  118.294   4.6089  118.440   8.3247  115.799   14.671  119.694   10.110  116.769   7.6524  119.819   5.1390 -3.050560 9.217852 
1 1 1    4   13   17 o   68.616   14.541   50.553   11.175   50.865   11.371   41.771   60.404   76.479   9.0559   60.752   27.637 15.72660 29.08251 
1 1 1    4   13   18 o  148.048   4.3507  185.798   10.559  176.833   15.066  194.455   14.804  144.383   6.3554  151.713   5.9432 -7.330521 8.701321 
1 1 1    4   13   19 o   50.787   6.9355   26.292   4.9863   16.091   9.2175   30.512   5.9287   41.414   12.505   60.161   6.0022 -18.74705 13.87096 
1 1 1    4   14    0 o   32.074   5.9074   8.6003   3.0781   9.9584   4.9839   7.7628   3.9137   34.052   8.8376   30.096   7.8415 3.955919 11.81487 
1 1 1    4   14    1 o   85.757   4.1922   59.441   5.7401   65.519   9.4610   55.900   7.2209   89.127   6.4653   82.386   5.3383 6.740509 8.384345 
1 1 1    4   14    2 o   50.723   5.6629   21.941   4.5261   18.631   6.6454   24.805   6.1814   46.636   9.0050   54.810   6.8689 -8.174400 11.32576 
1 1 1    4   14    3 o   89.931   4.6999   67.200   6.8756   63.841   10.300   69.900   9.2340   87.847   7.1413   92.016   6.1121 -4.168411 9.399801 
1 1 1    4   14    4 o   68.551   7.2280   38.935   8.1352   0.0000   0.0000   38.935   8.1352  ?   ?    68.551   7.2280      ?      ? 
1 1 1    4   14    5 o  179.513   5.7313  266.181   16.892   0.0000   0.0000  266.181   16.892  ?   ?   179.513   5.7313      ?      ? 
1 1 1    4   14    6 o  102.896   6.4661   87.578   10.924   0.0000   0.0000   87.578   10.924  ?   ?   102.896   6.4661      ?      ? 
1 1 1    4   14    7 o  132.579   3.9115  144.786   8.5145   0.0000   0.0000  144.786   8.5145  ?   ?   132.579   3.9115      ?      ? 
1 1 1    4   14    8 o   72.827   5.4451   44.236   6.4860   41.079   9.3460   47.170   9.0084   70.264   8.1013   75.391   7.2776 -5.126816 10.89015 
1 1 1    4   14    9 o  170.984   5.7986  234.004   13.012  260.274   29.786  227.808   14.465  175.921   10.312  166.047   5.3060 9.874573 11.59727 
1 1 1    4   14   10 o  173.649   5.5506  250.056   15.825   0.0000   0.0000  250.056   15.825  ?   ?   173.649   5.5506      ?      ? 
1 1 1    4   14   11 o  113.543   6.7647  107.667   12.611   0.0000   0.0000  107.667   12.611  ?   ?   113.543   6.7647      ?      ? 
1 1 1    4   14   12 o  131.692   5.8057  129.943   7.4554  168.352   25.140  126.240   7.8066  139.758   10.956  123.627   3.8460 16.13097 11.61143 
1 1 1    4   14   13 o   39.557   7.1459   14.215   4.6970   11.635   6.9531   16.380   6.3702   36.190   10.846   42.924   9.3071 -6.733608 14.29181 
1 1 1    4   14   14 o   21.305   5.6171   3.2083   2.5856  -2.5031   5.9483   4.5389   2.8711   19.538   8.8010   23.072   6.9819 -3.534472 11.23411 
1 1 1    4   14   15 o  116.228   4.3444  113.032   8.2704  102.570   11.401  124.652   12.016  110.509   6.2835  121.947   6.0011 -11.43708 8.688869 
1 1 1    4   14   16 o   91.132   5.4809   65.053   6.3169   81.436   15.498   61.789   6.9175   96.262   9.8061   86.002   4.8989 10.25909 10.96170 
1 1 1    4   14   17 o   36.495   6.3426   14.212   3.9716   3.6192   7.8918   17.805   4.5961   27.157   11.118   45.833   6.1076 -18.67537 12.68526 
1 1 1    4   14   18 o   94.817   4.7065   74.710   7.2166   59.220   9.5151   95.688   11.073   83.353   6.9527  106.281   6.3455 -22.92869 9.413053 
1 1 1    4   15    0 o  166.548   4.0640  228.988   11.106  225.699   15.394  232.558   16.038  165.314   5.6717  167.781   5.8221 -2.466248 8.128073 
1 1 1    4   15    1 o   84.499   6.9242   53.346   7.3120   50.271   7.9608   69.941   18.492   77.975   6.2181   91.022   12.374 -13.04688 13.84844 
1 1 1    4   15    2 o  187.408   3.8287  288.979   11.659  295.984   17.910  283.827   15.360  189.306   5.7621  185.509   5.0431 3.797287 7.657365 
1 1 1    4   15    3 o  148.040   7.0112  176.996   10.865  191.346   32.499  175.190   11.528  150.306   13.169  145.774   4.8166 4.531265 14.02232 
1 1 1    4   15    4 o   97.201   4.9239   76.969   7.3618   82.211   13.100   74.550   8.9001   99.422   8.0254   94.981   5.7071 4.441002 9.847753 
1 1 1    4   15    5 o   91.193   7.7366   69.179   11.584   69.179   11.584   0.0000   0.0000   91.193   7.7366  ?   ?       ?      ? 
1 1 1    4   15    6 o  106.050   7.1850   91.038   10.680   88.102   12.170  100.871   22.276  103.030   7.1945  109.070   12.439 -6.039955 14.37001 
1 1 1    4   15    7 o   62.895   5.5498   33.216   5.6811   29.873   8.3047   36.157   7.7887   59.823   8.4551   65.966   7.1913 -6.143120 11.09968 
1 1 1    4   15   10 o  153.219   5.6876  195.939   14.308  195.939   14.308   0.0000   0.0000  153.219   5.6876  ?   ?       ?      ? 
1 1 1    4   15   11 o   98.246   7.6839   81.331   12.395   0.0000   0.0000   81.331   12.395  ?   ?    98.246   7.6839      ?      ? 
1 1 1    4   15   12 o   95.976   4.8739   75.133   6.3253   81.749   13.810   73.377   7.1155   97.929   8.5892   94.024   4.6092 3.904938 9.747763 
1 1 1    4   15   13 o   75.887   5.2091   48.072   6.4903   0.0000   0.0000   48.072   6.4903  ?   ?    75.887   5.2091      ?      ? 
1 1 1    4   15   14 o   92.339   5.0445   70.287   6.5154   75.643   13.518   68.666   7.4362   93.885   8.7695   90.793   4.9884 3.091942 10.08902 
1 1 1    4   15   15 o  130.261   4.7513  142.142   8.7571  147.429   17.697  140.428   10.077  130.793   8.2411  129.729   4.7312 1.064133 9.502634 
1 1 1    4   15   16 f   69.835   9.3257   43.066   10.693   43.066   10.693   0.0000   0.0000   69.835   9.3257  ?   ?       ?      ? 
1 1 1    4   15   17 o   39.880   6.5826   16.723   4.1245   7.6809   8.1051   19.882   4.7913   31.299   11.707   48.461   6.0217 -17.16163 13.16521 
1 1 1    4   16    0 o  162.453   4.3367  217.609   11.528  209.674   15.561  227.260   17.161  159.219   5.9527  165.687   6.3082 -6.467255 8.673400 
1 1 1    4   16    1 o  110.974   12.738  104.453   23.210  104.453   23.210   0.0000   0.0000  110.974   12.738  ?   ?       ?      ? 
1 1 1    4   16    2 o   79.024   4.7430   51.581   6.1393   49.553   8.3425   53.977   9.0673   77.350   6.5690   80.699   6.8434 -3.348747 9.485991 
1 1 1    4   16    3 o   90.166   6.3546   67.362   9.4075   67.362   9.4075   0.0000   0.0000   90.166   6.3546  ?   ?       ?      ? 
1 1 1    4   16    4 o   27.524   6.4014   5.9693   3.2941   6.8357   5.2351   5.4015   4.2384   29.065   9.5160   25.984   8.5650 3.081333 12.80283 
1 1 1    4   16    5 o   60.601   5.4368   30.839   5.3464   25.751   7.6180   35.777   7.5051   55.557   8.3515   65.646   6.9632 -10.08900 10.87354 
1 1 1    4   16    6 o   97.105   5.0011   78.474   7.7496   79.404   12.555   77.901   9.8500   97.390   7.8517   96.819   6.1964 0.5711288 10.00220 
1 1 1    4   16    7 o   63.138   5.5990   32.824   5.6670   36.329   9.2362   30.707   7.1767   65.673   8.5658   60.603   7.2126 5.070194 11.19795 
1 1 1    4   16    8 o   76.514   5.2271   49.272   6.5109   49.348   9.8662   49.214   8.6657   76.442   7.8610   76.586   6.8915 -0.1437454 10.45412 
1 1 1    4   16    9 o  179.573   7.6803  271.197   22.644   0.0000   0.0000  271.197   22.644  ?   ?   179.573   7.6803      ?      ? 
1 1 1    4   16   11 o   30.553   7.0306   7.8644   4.1905   4.6165   6.4310   10.261   5.5244   27.033   10.356   34.073   9.5118 -7.040148 14.06113 
1 1 1    4   16   12 o   87.572   5.7803   62.965   7.8477   74.150   13.990   57.830   9.4798   92.518   9.2096   82.627   6.9878 9.890411 11.56055 
1 1 1    4   16   13 o  107.497   4.8003   96.216   7.1596  100.274   14.912   95.000   8.1619  108.146   8.3979  106.849   4.6525 1.297394 9.600562 
1 1 1    4   16   14 o   14.641   4.9338  -6.3661   2.8021  -1.1672   5.2852  -8.3989   3.3048   19.238   8.5037   10.045   5.0059 9.192893 9.867682 
1 1 1    4   16   15 o   50.431   6.3473   24.189   4.4292   19.430   8.4177   26.011   5.2086   45.357   11.335   55.506   5.7153 -10.14945 12.69454 
1 1 1    4   16   16 o   93.979   5.5375   71.976   6.8888   84.027   15.654   69.082   7.6715   97.249   9.8042   90.709   5.1510 6.539490 11.07499 
1 1 1    4   17    0 o  154.015   3.9581  196.509   9.9496  195.248   14.876  197.529   13.384  153.495   5.9027  154.535   5.2749 -1.039948 7.916207 
1 1 1    4   17    1 o   55.996   8.3656   26.271   7.6911   26.271   7.6911   0.0000   0.0000   55.996   8.3656  ?   ?       ?      ? 
1 1 1    4   17    2 o   67.045   9.8379   53.643   9.0267   15.179   20.462   62.937   10.058   47.221   18.369   86.869   7.0522 -39.64812 19.67582 
1 1 1    4   17    3 o   22.322   9.0136   1.9737   5.1033   1.9737   5.1033   0.0000   0.0000   22.322   9.0136  ?   ?       ?      ? 
1 1 1    4   17    4 o   95.656   4.4968   76.159   7.0294   76.563   10.468   75.828   9.4862   95.822   6.6539   95.489   6.0506 0.3324509 8.993557 
1 1 1    4   17    5 o   74.589   7.8226   46.740   9.5800   46.740   9.5800   0.0000   0.0000   74.589   7.8226  ?   ?       ?      ? 
1 1 1    4   17    6 o   83.910   4.8119   57.871   6.3365   63.775   10.881   54.841   7.7947   86.817   7.6333   81.003   5.8608 5.813393 9.623743 
1 1 1    4   17    7 o   77.591   14.660   34.264   7.0763   98.548   47.515   32.806   7.1561   92.590   28.480   62.592   6.9633 29.99754 29.31903 
1 1 1    4   17    8 o  122.888   5.1958  124.668   9.8119  135.670   17.535  119.653   11.839  126.191   8.4633  119.586   6.0297 6.605568 10.39153 
1 1 1    4   17    9 o   49.877   6.4844   22.079   5.0467   19.409   7.8911   23.927   6.5647   46.506   10.574   53.248   7.5089 -6.741783 12.96875 
1 1 1    4   17   10 f   39.576   7.1194   13.996   4.5493   14.876   7.3241   13.444   5.8049   40.420   10.821   38.733   9.2546 1.687229 14.23889 
1 1 1    4   17   11 o  131.880   8.0331  148.167   17.394  148.167   17.394   0.0000   0.0000  131.880   8.0331  ?   ?       ?      ? 
1 1 1    4   17   13 o   29.041   5.1885  -2.7312   1.9150   22.436   7.5577  -4.4578   1.9796   49.943   9.5649   8.1387   4.0244 41.80475 10.37705 
1 1 1    4   17   14 o   77.280   5.2326   51.639   5.8776   50.123   11.191   52.217   6.9068   75.706   9.0034   78.855   5.3347 -3.148705 10.46517 
1 1 1    4   17   15 o   20.781   9.2880  -1.9012   6.4840  -1.9012   6.4840   0.0000   0.0000   20.781   9.2880  ?   ?       ?      ? 
1 1 1    4   18    0 o   74.317   7.3249   51.187   7.8430   56.793   9.6546   40.307   13.449   82.126   7.1600   66.508   12.781 15.61790 14.64972 
1 1 1    4   18    1 o   98.606   4.8331   77.433   7.5445   66.506   9.2861   98.653   12.940   89.076   6.3494  108.136   7.2885 -19.06022 9.666286 
1 1 1    4   18    2 o  124.948   8.3030  138.307   16.845  127.886   25.074  146.880   22.741  119.891   12.738  130.005   10.654 -10.11381 16.60608 
1 1 1    4   18    4 o  129.191   5.0655  138.506   10.745   0.0000   0.0000  138.506   10.745  ?   ?   129.191   5.0655      ?      ? 
1 1 1    4   18    5 o   46.435   9.7866   10.748   5.9473   7.0571   6.3317   38.405   17.333   29.866   10.460   63.003   16.544 -33.13705 19.57312 
1 1 1    4   18    6 o   88.163   13.796   32.782   6.9755  156.090   49.817   30.316   7.0449  116.372   26.647   59.953   7.1569 56.42001 27.59109 
1 1 1    4   18    7 o  142.710   6.4563  170.641   15.128   0.0000   0.0000  170.641   15.128  ?   ?   142.710   6.4563      ?      ? 
1 1 1    4   18    8 o  105.167   5.0335   93.463   8.6146   94.958   13.117   92.330   11.423  105.702   7.5582  104.632   6.6495 1.069649 10.06693 
1 1 1    4   18    9 o  123.610   6.1517  128.268   12.485   0.0000   0.0000  128.268   12.485  ?   ?   123.610   6.1517      ?      ? 
1 1 1    4   18   10 o  122.833   8.5986  123.284   13.191  116.709   14.419  157.035   32.669  117.092   7.5000  128.573   15.476 -11.48135 17.19722 
1 1 1    4   18   11 o   34.842   9.6441   10.983   5.7046   0.0000   0.0000   10.983   5.7046  ?   ?    34.842   9.6441      ?      ? 
1 1 1    4   18   12 o   75.048   9.2794   49.526   11.434   49.526   11.434   0.0000   0.0000   75.048   9.2794  ?   ?       ?      ? 
1 1 1    4   18   13 o   70.298   5.9072   33.991   4.9895   57.979   13.869   30.425   5.3475   80.445   10.501   60.151   5.4146 20.29306 11.81445 
1 1 1    4   18   14 o   28.484   6.9091   4.4410   2.8084   11.774   8.0418   3.4225   2.9971   36.110   11.793   20.859   7.2024 15.25114 13.81824 
1 1 1    4   19    0 o   35.230   5.4625   7.3479   3.1801   21.155   6.2377   2.4991   3.6965   49.992   7.5995   20.468   7.8488 29.52437 10.92500 
1 1 1    4   19    1 o  192.335   3.7955  308.209   11.973  305.141   16.520  311.604   17.377  191.387   5.2572  193.284   5.4758 -1.897064 7.590910 
1 1 1    4   19    2 o   63.416   5.6910   31.569   5.6405   43.027   10.046   26.294   6.8164   71.036   8.6132   55.795   7.4407 15.24088 11.38207 
1 1 1    4   19    3 o   79.651   5.0438   51.571   6.2816   59.349   10.964   47.770   7.6643   83.726   7.9755   75.576   6.1766 8.149757 10.08752 
1 1 1    4   19    4 o   36.762   6.1797   12.104   4.3497   1.8777   6.4760   20.510   5.8712   24.209   10.009   49.314   7.2514 -25.10439 12.35949 
1 1 1    4   19    5 o   97.318   4.6529   77.453   7.2875   68.649   9.2550   91.819   11.822   90.382   6.2367  104.254   6.9066 -13.87245 9.305832 
1 1 1    4   19    6 o   34.642   7.0650   10.207   4.0454   12.765   7.0863   8.9706   4.9272   37.510   10.874   31.774   9.0229 5.736134 14.12991 
1 1 1    4   19    8 o   22.521   6.3678   2.4673   3.6057  -1.1582   6.3231   4.2144   4.3894   21.154   9.3284   23.889   8.6703 -2.734915 12.73551 
1 1 1    4   19    9 o  154.935   7.3668  204.884   18.740  204.884   18.740   0.0000   0.0000  154.935   7.3668  ?   ?       ?      ? 
1 1 1    4   19   10 o   41.782   7.0915   16.717   4.9987   10.309   7.9761   20.861   6.4147   34.334   11.755   49.229   7.9363 -14.89449 14.18298 
1 1 1    4   19   11 o   78.448   13.760   83.096   12.261   32.620   58.376   85.425   12.541   57.169   26.432   99.728   7.6592 -42.55872 27.51906 
1 1 1    4   19   12 o   86.298   6.0166   65.129   8.4705   62.353   12.520   67.472   11.503   84.268   9.0491   88.327   7.9317 -4.059021 12.03321 
1 1 1    4   19   13 o   96.314   5.3754   78.794   7.1348   83.771   14.996   77.337   8.1117   96.826   9.4332   95.802   5.1570 1.023697 10.75081 
1 1 1    4   20    0 o   28.787   6.4325   7.3172   3.5479   3.6139   5.9215   9.3911   4.4314   25.075   9.8454   32.498   8.2812 -7.422421 12.86508 
1 1 1    4   20    1 o   37.107   10.126   8.5614   4.4580   10.240   22.521   8.4929   4.5480   43.256   18.324   30.958   8.6261 12.29719 20.25244 
1 1 1    4   20    2 o  119.390   4.5332  120.001   8.8781  115.514   12.641  124.369   12.471  117.111   6.5744  121.669   6.2431 -4.557152 9.066338 
1 1 1    4   20    3 o   62.927   5.6954   34.135   5.7976   30.587   8.6672   37.008   7.7993   59.697   8.8427   66.156   7.1804 -6.459610 11.39086 
1 1 1    4   20    4 o   87.955   12.662   69.737   18.285   0.0000   0.0000   69.737   18.285  ?   ?    87.955   12.662      ?      ? 
1 1 1    4   20    6 o   97.146   27.380  126.495   45.548  126.495   45.548   0.0000   0.0000   97.146   27.380  ?   ?       ?      ? 
1 1 1    4   20    7 o   51.552   18.334   27.000   19.514   0.0000   0.0000   27.000   19.514  ?   ?    51.552   18.334      ?      ? 
1 1 1    4   20    8 o   22.786   6.5684   2.4545   3.7082   0.2296   6.8788   3.3659   4.4027   23.001   9.9419   22.570   8.5869 0.4312248 13.13686 
1 1 1    4   20    9 o   53.897   11.552   20.815   8.0497   17.111   8.5866   47.689   23.126   42.632   11.843   65.163   19.837 -22.53111 23.10370 
1 1 1    4   20   10 o   86.812   5.4809   65.299   7.7810   58.655   10.965   72.039   11.044   82.134   8.1310   91.491   7.3518 -9.356941 10.96184 
1 1 1    4   20   11 o   21.716   6.3259   0.7832   4.0921 -12.1427   8.3065   4.9254   4.7023   18.371   8.9017   25.061   8.9903 -6.689810 12.65172 
1 1 1    4   21    0 o  106.056   7.4868   96.170   13.037   96.170   13.037   0.0000   0.0000  106.056   7.4868  ?   ?       ?      ? 
1 1 1    4   21    1 o   28.251   6.3274   7.2041   3.6476  -0.0291   6.7835   10.146   4.3262   22.754   9.8538   33.748   7.9402 -10.99458 12.65480 
1 1 1    4   21    2 o   45.872   6.9784   19.527   5.2764   11.527   7.6289   26.865   7.3056   35.804   11.469   55.941   7.9540 -20.13739 13.95690 
1 1 1    4   21    3 o   65.545   6.9008   36.484   7.4264   0.0000   0.0000   36.484   7.4264  ?   ?    65.545   6.9008      ?      ? 
1 1 1    4   21    4 o   69.028   9.1710   41.601   10.394   41.601   10.394   0.0000   0.0000   69.028   9.1710  ?   ?       ?      ? 
1 1 1    4   21    5 f   25.213   6.7896   3.1266   3.4450   7.9620   7.0838   1.6287   3.9427   30.928   11.041   19.498   7.9053 11.43080 13.57930 
1 1 1    4   21    6 o   26.148   6.9975   4.7476   3.7653   4.5650   7.4370   4.8105   4.3662   27.645   10.976   24.651   8.6822 2.993923 13.99503 
1 1 1    4   21    7 o   65.332   9.4864   37.814   10.176   37.814   10.176   0.0000   0.0000   65.332   9.4864  ?   ?       ?      ? 
1 1 1    4   21    8 f   71.610   5.8702   45.071   6.7526   39.438   10.220   49.435   8.9961   67.124   9.2731   76.096   7.2004 -8.971985 11.74033 
1 1 1    4   21    9 o   73.203   6.5649   39.434   6.6923   65.188   15.095   33.133   7.4661   84.452   10.887   61.953   7.3399 22.49850 13.12981 
1 1 1    4   22    0 o   25.023   6.3176   5.0324   3.3953  -2.4549   7.3936   7.0333   3.8222   21.879   9.8378   28.168   7.9289 -6.289257 12.63528 
1 1 1    4   22    1 o   85.154   8.2658   62.742   11.557   62.742   11.557   0.0000   0.0000   85.154   8.2658  ?   ?       ?      ? 
1 1 1    4   22    2 o   97.373   7.5204   81.506   12.023   81.506   12.023   0.0000   0.0000   97.373   7.5204  ?   ?       ?      ? 
1 1 1    4   22    3 o   93.068   9.1593   76.599   13.996   76.599   13.996   0.0000   0.0000   93.068   9.1593  ?   ?       ?      ? 
1 1 1    4   22    4 o  123.522   7.5544  131.376   15.321   0.0000   0.0000  131.376   15.321  ?   ?   123.522   7.5544      ?      ? 
1 1 1    4   22    5 o   67.637   27.065   64.437   45.558   64.437   45.558   0.0000   0.0000   67.637   27.065  ?   ?       ?      ? 
1 1 1    4   22    6 o   72.664   7.5802   45.706   9.0436   0.0000   0.0000   45.706   9.0436  ?   ?    72.664   7.5802      ?      ? 
1 1 1    4   23    0 o   34.631   16.960 -31.9768   32.470 -31.9768   32.470   0.0000   0.0000   34.631   16.960  ?   ?       ?      ? 
1 1 1    5    0    0 o  245.905   4.6191  499.416   26.332  499.416   26.332  499.416   26.332  245.905   6.5325  245.905   6.5325 0.000000 0.000000 
1 1 1    5    0    1 o   81.597   7.5885   57.935   13.687   57.935   13.687   57.935   13.687   81.597   10.732   81.597   10.732 0.000000 0.000000 
1 1 1    5    0    3 o   25.593   12.166  -7.7699   20.558  -7.7699   20.558  -7.7699   20.558   25.593   17.206   25.593   17.206 0.000000 0.000000 
1 1 1    5    0    4 o   97.009   8.7106   81.834   18.758   81.834   18.758   81.834   18.758   97.009   12.319   97.009   12.319 -0.000000 0.000000 
1 1 1    5    0    5 o  191.387   5.4517  304.001   24.138  304.001   24.138  304.001   24.138  191.387   7.7099  191.387   7.7099 0.000000 0.000000 
1 1 1    5    0    6 o  196.601   8.1053  322.998   36.713  322.998   36.713  322.998   36.713  196.601   11.463  196.601   11.463 0.000000 0.000000 
1 1 1    5    0    8 o   15.871   6.1947   2.8543   3.3250   2.8543   3.3250   2.8543   3.3250   15.871   8.7606   15.871   8.7606 -0.000000 0.000000 
1 1 1    5    0    9 o  150.777   2.9518  187.169   10.316  187.169   10.316  187.169   10.316  150.777   4.1745  150.777   4.1745 -0.000000 0.000000 
1 1 1    5    0   10 o   54.241   3.9707   24.947   4.8781   24.947   4.8781   24.947   4.8781   54.241   5.6154   54.241   5.6154 0.000000 0.000000 
1 1 1    5    0   11 o  138.238   3.5589  157.670   11.389  157.670   11.389  157.670   11.389  138.238   5.0331  138.238   5.0331 0.000000 0.000000 
1 1 1    5    0   12 o  254.982   4.2491  535.593   25.125  535.593   25.125  535.593   25.125  254.982   6.0091  254.982   6.0091 -0.000000 0.000000 
1 1 1    5    0   13 o   58.989   4.2161   29.489   5.6394   29.489   5.6394   29.489   5.6394   58.989   5.9624   58.989   5.9624 0.000000 0.000000 
1 1 1    5    0   14 o   45.346   4.6903   17.991   4.6295   17.991   4.6295   17.991   4.6295   45.346   6.6331   45.346   6.6331 0.000000 0.000000 
1 1 1    5    0   15 o  215.167   5.5420  383.952   27.605  383.952   27.605  383.952   27.605  215.167   7.8376  215.167   7.8376 -0.000000 0.000000 
1 1 1    5    0   16 o   12.350   5.7159  -0.5412   4.0629  -0.5412   4.0629  -0.5412   4.0629   12.350   8.0835   12.350   8.0835 -0.000000 0.000000 
1 1 1    5    0   17 o  335.248   5.2145  932.705   40.547  932.705   40.547  932.705   40.547  335.248   7.3744  335.248   7.3744 0.000000 0.000000 
1 1 1    5    0   18 o  151.572   5.3151  192.229   18.601  192.229   18.601  192.229   18.601  151.572   7.5168  151.572   7.5168 -0.000000 0.000000 
1 1 1    5    0   19 o   8.2133   4.0350  -2.3763   2.7093  -2.3763   2.7093  -2.3763   2.7093   8.2133   5.7063   8.2133   5.7063 -0.000000 0.000000 
1 1 1    5    0   20 o  118.105   3.8043  116.192   10.383  116.192   10.383  116.192   10.383  118.105   5.3802  118.105   5.3802 -0.000000 0.000000 
1 1 1    5    0   21 o   33.097   6.3078   10.931   4.1894   10.931   4.1894   10.931   4.1894   33.097   8.9205   33.097   8.9205 -0.000000 0.000000 
1 1 1    5    0   22 o   70.359   4.2358   42.071   6.8047   42.071   6.8047   42.071   6.8047   70.359   5.9904   70.359   5.9904 0.000000 0.000000 
1 1 1    5    0   23 o  135.380   5.4206  156.243   16.915  156.243   16.915  156.243   16.915  135.380   7.6659  135.380   7.6659 0.000000 0.000000 
1 1 1    5    1    0 o   58.025   7.3867   28.831   6.7850   21.530   9.4013   36.767   9.8021   49.621   11.725   66.428   8.9873 -16.80706 14.77343 
1 1 1    5    1    1 o   61.728   12.770   33.209   12.515   33.209   12.515   0.0000   0.0000   61.728   12.770  ?   ?       ?      ? 
1 1 1    5    1    2 o  245.905   7.0801  482.800   23.352  468.750   26.139  538.339   51.971  238.270   6.6816  253.541   12.485 -15.27139 14.16010 
1 1 1    5    1    3 o  136.165   8.8869  147.991   18.878  131.603   22.855  183.180   33.492  125.318   11.108  147.013   13.875 -21.69492 17.77387 
1 1 1    5    1    4 o  176.408   5.4719  258.086   15.842  258.213   22.748  257.967   22.075  176.423   7.8531  176.393   7.6221 0.3048706E-01 10.94387 
1 1 1    5    1    5 o   81.909   10.644   51.344   8.7015   49.470   9.1583   68.737   27.902   77.229   7.2226   86.588   20.026 -9.358940 21.28822 
1 1 1    5    1    6 o  184.586   8.4565  273.535   23.201  259.489   27.196  311.090   44.470  176.838   9.3669  192.334   14.082 -15.49666 16.91298 
1 1 1    5    1    7 o  229.076   4.6085  432.096   17.328  440.819   24.880  423.880   24.147  231.315   6.5511  226.836   6.4835 4.479446 9.216950 
1 1 1    5    1    8 o  293.972   7.8997  677.444   26.094  771.949   72.972  663.588   27.942  304.042   14.618  283.901   5.9944 20.14075 15.79931 
1 1 1    5    1    9 o  633.076   13.640  3288.20  108.392  3517.36  259.725  3239.88  119.275  640.910   24.682  625.241   11.619 15.66980 27.27987 
1 1 1    5    1   10 o  389.762   8.5329  1259.68   54.559  1288.49   79.121  1233.57   75.334  393.948   12.232  385.576   11.900 8.372162 17.06571 
1 1 1    5    1   11 o  180.405   3.6725  267.790   10.876  268.274   15.531  267.326   15.236  180.561   5.2388  180.249   5.1482 0.3120270 7.344990 
1 1 1    5    1   12 f  325.614   4.9985  874.801   26.723  874.179   37.769  875.424   37.815  325.499   7.0672  325.730   7.0707 -0.2308044 9.996976 
1 1 1    5    1   13 o   51.421   6.0100   21.778   4.9281   25.504   7.6332   19.115   6.4534   55.512   8.3749   47.330   8.6221 8.181763 12.01992 
1 1 1    5    1   14 o  109.442   3.6863   97.889   6.5041  103.625   10.343   94.137   8.3649  112.024   5.6234  106.860   4.7677 5.164352 7.372501 
1 1 1    5    1   15 o  107.066   3.6659   94.214   6.3949   97.956   9.7405   91.379   8.4779  108.895   5.4480  105.238   4.9066 3.657265 7.331801 
1 1 1    5    1   16 o  115.205   4.3238  110.558   8.1101  115.692   10.948  104.316   12.073  118.262   5.6385  112.147   6.5566 6.114105 8.647613 
1 1 1    5    1   17 o  262.733   6.0585  573.967   26.135  573.967   26.135   0.0000   0.0000  262.733   6.0585  ?   ?       ?      ? 
1 1 1    5    1   18 o   64.186   4.7282   35.145   4.8502   30.816   7.4895   38.272   6.3653   60.555   7.5330   67.818   5.7166 -7.262581 9.456495 
1 1 1    5    1   19 o   47.714   4.3535   18.852   3.3870   16.058   4.5665   22.269   5.0497   43.794   6.3507   51.634   5.9565 -7.839672 8.707026 
1 1 1    5    1   20 o   46.385   4.4488   17.909   3.3588   21.542   4.9912   14.902   4.5409   50.694   5.9967   42.076   6.5731 8.617588 8.897516 
1 1 1    5    1   21 o   28.504   6.4075   6.8458   3.7034   10.444   4.8904   2.0074   5.6707   34.109   8.7039   22.900   9.4056 11.20851 12.81493 
1 1 1    5    1   22 o   35.549   7.5857   11.219   4.2926   11.219   4.2926   0.0000   0.0000   35.549   7.5857  ?   ?       ?      ? 
1 1 1    5    1   23 o   39.063   6.0378   12.158   3.5928   20.134   6.5477   8.7226   4.2976   47.129   8.7849   30.996   8.2854 16.13336 12.07569 
1 1 1    5    2    0 o   73.668   6.2516   44.842   7.5275   39.246   10.300   51.257   11.029   68.731   9.1271   78.605   8.5455 -9.873512 12.50317 
1 1 1    5    2    1 o  130.047   5.4804  132.068   10.928  161.991   20.097  119.505   13.022  139.779   8.7569  120.315   6.5921 19.46441 10.96081 
1 1 1    5    2    2 o   88.720   9.6615   69.893   12.838   76.413   16.136   58.651   21.190   95.770   10.262   81.670   16.373 14.09998 19.32294 
1 1 1    5    2    3 o   42.429   10.598   8.6182   12.054 -35.1540   22.500   26.239   14.276   30.261   14.660   54.597   15.308 -24.33532 21.19548 
1 1 1    5    2    4 o  124.546   9.6564  102.400   15.680   86.823   17.074  186.305   39.625  101.906   10.204  147.187   16.397 -45.28094 19.31285 
1 1 1    5    2    5 o  124.225   6.7910  139.895   12.281  158.944   14.992  101.052   21.409  138.684   6.5842  109.765   11.879 28.91922 13.58192 
1 1 1    5    2    6 o  234.321   7.7119  456.398   29.310  468.369   45.344  447.806   38.415  236.682   11.669  231.960   10.087 4.721588 15.42386 
1 1 1    5    2    7 o   77.955   4.3331   50.332   5.2888   49.072   8.8851   51.023   6.5818   77.158   7.0137   78.752   5.0903 -1.594757 8.666199 
1 1 1    5    2    8 o   74.184   4.7413   40.698   4.7924   53.929   10.841   37.485   5.3428   80.853   8.1664   67.515   4.8198 13.33735 9.482611 
1 1 1    5    2    9 o  219.658   5.4441  387.520   15.501  414.778   35.828  381.243   17.193  224.001   9.7417  215.314   4.8634 8.688049 10.88821 
1 1 1    5    2   10 o  162.085   4.8571  215.227   12.340  220.683   20.943  212.325   15.273  163.562   7.7988  160.608   5.7918 2.953812 9.714236 
1 1 1    5    2   11 o   80.891   4.5377   53.859   5.6528   54.042   9.8948   53.771   6.8873   80.943   7.4455   80.838   5.1891 0.1041489 9.075356 
1 1 1    5    2   12 o   44.100   5.1185   15.901   3.4438   17.630   5.9568   15.033   4.2207   45.488   8.2809   42.713   6.0185 2.775455 10.23697 
1 1 1    5    2   13 o  198.222   5.0353  319.851   13.901  315.896   15.853  333.010   28.917  195.898   4.9287  200.546   8.7820 -4.647934 10.07056 
1 1 1    5    2   14 o   88.719   3.7537   64.824   5.4549   66.855   8.0437   63.095   7.4224   89.991   5.4440   87.447   5.1696 2.543373 7.507490 
1 1 1    5    2   15 o  131.997   4.1244  143.820   8.9291  152.463   12.955  135.998   12.324  135.771   5.8115  128.223   5.8540 7.547684 8.248789 
1 1 1    5    2   16 o   72.720   3.9169   43.272   4.6463   47.668   7.0816   39.950   6.1567   75.915   5.6815   69.524   5.3935 6.391037 7.833894 
1 1 1    5    2   17 o  254.832   5.7861  539.538   20.329  557.480   42.670  534.270   23.121  255.941   10.154  253.723   5.5503 2.218155 11.57212 
1 1 1    5    2   18 o   34.109   7.2530   10.112   3.9369   0.0000   0.0000   10.112   3.9369  ?   ?    34.109   7.2530      ?      ? 
1 1 1    5    2   19 o  134.723   5.3357  151.093   11.802  151.093   11.802   0.0000   0.0000  134.723   5.3357  ?   ?       ?      ? 
1 1 1    5    2   20 o   77.203   3.9431   49.805   4.9973   49.254   6.9895   50.380   7.1477   76.774   5.5448   77.631   5.6078 -0.8571243 7.886221 
1 1 1    5    2   21 o   73.530   4.0388   44.762   4.8315   40.687   6.3324   50.438   7.4744   69.635   5.5386   77.425   5.8798 -7.789803 8.077601 
1 1 1    5    2   22 o   58.613   5.7599   25.541   4.7271   38.600   10.456   22.186   5.2996   66.077   9.6377   51.149   6.3105 14.92790 11.51989 
1 1 1    5    3    0 o  208.386   7.1572  335.736   16.813  326.705   17.992  397.963   47.227  199.093   5.5039  217.678   13.214 -18.58507 14.31442 
1 1 1    5    3    1 o  148.173   7.2702  167.026   12.522  160.853   13.455  206.986   34.232  139.619   5.8693  156.727   13.303 -17.10774 14.54036 
1 1 1    5    3    2 o  189.075   6.2941  285.810   15.052  279.347   16.558  316.582   36.128  183.976   5.4815  194.173   11.332 -10.19727 12.58826 
1 1 1    5    3    3 o   30.268   14.441 -24.9331   19.991 -24.9331   19.991   0.0000   0.0000   30.268   14.441  ?   ?       ?      ? 
1 1 1    5    3    4 o   90.924   10.283   73.697   14.524   88.949   19.928   56.416   21.212  102.595   11.830   79.254   16.822 23.34102 20.56525 
1 1 1    5    3    5 o   93.592   9.6012   72.425   10.384   71.448   11.295   77.760   26.399   92.989   7.3980   94.195   17.720 -1.205116 19.20239 
1 1 1    5    3    6 o   66.010   11.130   20.645   5.6828   18.942   5.7958   63.070   28.923   47.898   7.3698   84.121   21.005 -36.22296 22.26038 
1 1 1    5    3    7 o  293.013   5.4320  703.175   25.685  680.033   33.140  737.992   40.648  287.153   7.0291  298.874   8.2835 -11.72070 10.86391 
1 1 1    5    3    8 o  406.540   11.803  1267.97   52.912  1541.33  153.253  1230.98   56.379  426.824   21.869  386.256   8.8900 40.56772 23.60659 
1 1 1    5    3    9 o   93.807   4.7726   68.957   6.2508   79.237   13.260   66.019   7.0877   98.010   8.2402   89.603   4.8178 8.406395 9.545225 
1 1 1    5    3   10 o  174.386   6.3818  232.659   14.313  282.185   34.378  222.274   15.742  184.450   11.352  164.322   5.8348 20.12712 12.76354 
1 1 1    5    3   11 o  319.009   6.7619  831.498   30.760  862.861   61.732  821.139   35.479  322.370   11.663  315.648   6.8458 6.722473 13.52389 
1 1 1    5    3   12 o  338.183   7.4428  944.295   41.327   0.0000   0.0000  944.295   41.327  ?   ?   338.183   7.4428      ?      ? 
1 1 1    5    3   13 o   76.064   4.7566   45.937   5.3611   43.719   6.2716   51.956   10.331   72.860   5.2426   79.267   7.9382 -6.406448 9.513149 
1 1 1    5    3   14 o  226.044   4.1323  421.538   15.322  409.281   21.110  435.183   22.273  222.593   5.7761  229.495   5.9111 -6.901932 8.264685 
1 1 1    5    3   15 o  101.368   3.5760   83.175   5.7522   91.180   9.6238   78.725   7.1749  105.026   5.5810   97.710   4.4724 7.316025 7.151922 
1 1 1    5    3   16 o   30.428   5.1768   7.9806   2.5700   6.5772   3.5842   9.4658   3.6871   27.695   7.6357   33.161   6.9922 -5.465603 10.35352 
1 1 1    5    3   17 o   15.799   6.5237   0.6207   2.7465   0.0000   0.0000   0.6207   2.7465  ?   ?    15.799   6.5237      ?      ? 
1 1 1    5    3   18 o   33.077   5.0990   9.5056   2.7018   7.5413   3.7356   11.660   3.9123   29.384   7.6635   36.770   6.7283 -7.386353 10.19797 
1 1 1    5    3   19 o   83.035   4.5848   58.473   6.0968   61.004   7.9095   54.767   9.5702   85.493   5.6348   80.576   7.2339 4.916397 9.169564 
1 1 1    5    3   20 o   29.405   5.2526   7.4135   2.6233   4.6083   3.5628   10.735   3.8769   23.729   7.8543   35.082   6.9763 -11.35313 10.50519 
1 1 1    5    3   21 o   79.439   4.8048   54.484   6.0878   58.337   7.9204   48.921   9.5166   83.285   5.7922   75.592   7.6677 7.693161 9.609526 
1 1 1    5    3   22 o   50.954   5.2592   22.071   4.1924   23.472   7.1784   21.345   5.1648   51.812   8.4384   50.097   6.2793 1.715626 10.51832 
1 1 1    5    4    0 o   52.002   11.357   15.909   8.6666   11.255   9.4861   39.406   21.315   37.750   12.820   66.254   18.750 -28.50378 22.71386 
1 1 1    5    4    1 o   86.985   9.3586   67.523   11.450   70.979   13.590   59.065   21.259   92.343   8.9636   81.628   16.431 10.71530 18.71718 
1 1 1    5    4    2 o  186.875   4.4703  286.843   13.067  294.684   22.281  282.732   16.133  188.620   7.1946  185.130   5.3077 3.489731 8.940598 
1 1 1    5    4    3 o  191.795   7.3406  276.782   14.364  268.554   15.122  352.671   45.927  180.370   5.1064  203.220   13.765 -22.85072 14.68123 
1 1 1    5    4    4 o  236.649   6.6986  445.024   17.249  438.549   18.392  492.343   49.720  230.785   4.8537  242.512   12.487 -11.72667 13.39717 
1 1 1    5    4    5 f   64.812   10.397   26.686   5.9762   25.230   6.1647   49.422   24.355   55.267   6.7937   74.357   19.652 -19.08956 20.79357 
1 1 1    5    4    6 o  303.544   6.1728  759.649   30.356  770.404   47.052  751.979   39.731  305.232   9.3888  301.855   8.0166 3.376312 12.34562 
1 1 1    5    4    7 o   50.874   5.0773   21.290   4.2365   22.517   6.1535   20.185   5.8414   52.265   7.1709   49.484   7.1897 2.780186 10.15451 
1 1 1    5    4    8 o  215.665   5.8297  370.950   14.513  401.700   38.887  365.974   15.643  220.337   10.749  210.993   4.5156 9.343613 11.65932 
1 1 1    5    4    9 o  137.360   4.5905  150.947   8.1355  162.565   18.953  148.323   9.0076  140.384   8.2227  134.336   4.0839 6.047897 9.181043 
1 1 1    5    4   10 o  340.698   6.6240  953.887   34.101  974.790   62.080  944.854   40.809  342.887   11.027  338.510   7.3426 4.376404 13.24800 
1 1 1    5    4   11 o  162.823   7.4799  218.714   19.996  218.714   19.996   0.0000   0.0000  162.823   7.4799  ?   ?       ?      ? 
1 1 1    5    4   12 o  102.046   5.0065   83.046   7.3538   92.148   14.783   80.052   8.4772  105.500   8.5343   98.591   5.2369 6.908623 10.01294 
1 1 1    5    4   13 o  111.084   4.6490  102.155   8.0165  101.328   13.769  102.579   9.8599  110.626   7.5808  111.542   5.3839 -0.9160309 9.298075 
1 1 1    5    4   14 o  280.769   5.9149  650.069   23.969  666.670   47.051  644.251   27.855  282.336   10.150  279.202   6.0763 3.133728 11.82974 
1 1 1    5    4   15 o  101.716   4.4429   86.137   7.2025   87.880   9.1989   83.376   11.579  103.155   5.4313  100.276   7.0327 2.879669 8.885830 
1 1 1    5    4   16 o   6.7469   3.3843  -4.7494   1.6254   0.0000   0.0000  -4.7494   1.6254  ?   ?    6.7469   3.3843      ?      ? 
1 1 1    5    4   17 o   58.745   4.7750   29.565   4.4894   23.473   6.6029   34.801   6.1223   52.832   7.6121   64.658   5.7670 -11.82606 9.550017 
1 1 1    5    4   18 o   36.965   4.9015   11.843   2.8653   12.043   4.0437   11.641   4.0606   37.304   6.8547   36.626   7.0079 0.6787567 9.802959 
1 1 1    5    4   19 o  113.026   3.7556  106.614   6.9672  107.465   9.9978  105.811   9.7146  113.445   5.3676  112.608   5.2543 0.8368988 7.511274 
1 1 1    5    4   20 o   42.343   5.9476   16.848   3.8735   20.118   4.9219   11.526   6.2785   48.916   6.1284   35.770   10.195 13.14639 11.89518 
1 1 1    5    4   21 o   68.414   4.1066   39.212   4.6000   42.528   6.8178   36.441   6.2323   71.044   5.8450   65.785   5.7701 5.258965 8.213267 
1 1 1    5    4   22 o   98.178   3.9580   80.631   6.3036   85.585   9.8105   77.148   8.2264  100.559   5.9420   95.798   5.2302 4.760361 7.915934 
1 1 1    5    5    0 o   91.169   7.2633   68.903   10.872   0.0000   0.0000   68.903   10.872  ?   ?    91.169   7.2633      ?      ? 
1 1 1    5    5    1 o  119.520   5.7038  107.633   10.365   91.406   12.187  150.054   19.705  104.969   7.0714  134.072   8.9514 -29.10336 11.40759 
1 1 1    5    5    2 o   78.640   6.3143   49.182   6.5262   47.702   7.2523   55.483   14.963   75.994   5.8125   81.285   11.211 -5.291008 12.62862 
1 1 1    5    5    3 o   58.874   8.3624   26.852   5.7225   25.796   6.1591   33.520   15.475   55.905   6.7100   61.842   15.320 -5.936779 16.72483 
1 1 1    5    5    4 o   57.461   17.594   28.449   18.158   0.0000   0.0000   28.449   18.158  ?   ?    57.461   17.594      ?      ? 
1 1 1    5    5    5 o  335.677   7.2461  926.639   39.785  858.933   53.510  1010.34   59.495  322.097   10.118  349.258   10.375 -27.16089 14.49223 
1 1 1    5    5    6 o  153.529   5.0755  193.762   12.487  197.308   20.048  191.515   15.961  154.598   7.8983  152.460   6.3764 2.138214 10.15094 
1 1 1    5    5    7 o  130.407   3.5105  135.209   6.6764  149.889   13.153  130.114   7.7488  134.974   5.9353  125.839   3.7504 9.134514 7.020943 
1 1 1    5    5    8 o   16.199   6.6285   0.7257   2.8033   0.0000   0.0000   0.7257   2.8033  ?   ?    16.199   6.6285      ?      ? 
1 1 1    5    5    9 o  360.457   7.8533  1062.43   43.782  1121.48   76.871  1034.07   53.266  367.203   12.750  353.711   9.1720 13.49097 15.70655 
1 1 1    5    5   10 o   43.800   5.3862   17.469   3.4983   12.053   5.7231   20.700   4.4203   37.447   9.3397   50.152   5.3681 -12.70499 10.77250 
1 1 1    5    5   11 o   92.828   5.1494   70.932   7.8483   0.0000   0.0000   70.932   7.8483  ?   ?    92.828   5.1494      ?      ? 
1 1 1    5    5   12 o  126.657   4.6374  131.203   8.5557  134.842   16.585  129.883   9.9871  127.701   7.9102  125.613   4.8425 2.087875 9.274753 
1 1 1    5    5   13 o  430.366   9.1725  1543.73   56.658  1615.69  112.401  1519.22   65.602  433.930   15.777  426.802   9.3616 7.128784 18.34501 
1 1 1    5    5   14 o  103.780   5.3166   88.745   8.9807   84.771   11.836   94.138   13.788  101.119   7.1290  106.442   7.8893 -5.323212 10.63316 
1 1 1    5    5   15 o  146.642   3.9810  178.019   9.5754  171.231   13.655  184.585   13.431  143.860   5.7812  149.424   5.4745 -5.564697 7.961932 
1 1 1    5    5   16 o   71.347   3.9720   41.175   4.5734   36.861   5.8478   47.970   7.3386   66.691   5.3406   76.003   5.8809 -9.312477 7.943982 
1 1 1    5    5   17 o   81.807   3.8588   54.642   5.0853   61.653   8.1881   50.240   6.4883   85.908   5.8051   77.706   5.0855 8.201675 7.717649 
1 1 1    5    5   18 o  155.028   3.7586  199.678   9.4414  204.117   14.648  196.523   12.348  156.320   5.7074  153.736   4.8921 2.583939 7.517145 
1 1 1    5    5   19 o  114.404   3.6876  109.307   6.9214  108.308   9.5863  110.395   10.004  113.892   5.1265  114.916   5.3021 -1.024483 7.375171 
1 1 1    5    5   20 f   32.755   5.3361   9.5173   2.8413   12.007   4.0703   7.1508   3.9681   37.057   6.9450   28.452   8.1034 8.604872 10.67229 
1 1 1    5    5   21 o   88.081   3.9357   64.783   5.6366   69.741   8.7100   61.210   7.3935   90.838   5.8400   85.325   5.2775 5.512581 7.871370 
1 1 1    5    5   22 o   55.673   4.4969   24.734   3.9896   34.831   6.5561   18.795   5.0277   64.226   6.2172   47.119   6.4988 17.10677 8.993795 
1 1 1    5    6    0 o  177.929   4.6788  260.071   13.518  269.466   20.876  253.288   17.738  180.619   7.0395  175.238   6.1652 5.380951 9.357552 
1 1 1    5    6    1 o   70.426   6.8258   43.150   7.3763   53.815   10.131   31.115   10.761   80.685   7.6472   60.167   11.309 20.51860 13.65153 
1 1 1    5    6    2 o  155.177   5.0069  198.121   11.424  197.045   13.427  200.941   21.740  154.643   5.2884  155.711   8.5036 -1.068604 10.01390 
1 1 1    5    6    3 o  307.960   6.0781  777.470   29.388  759.449   36.370  811.372   49.884  303.228   7.3052  312.691   9.7164 -9.463104 12.15628 
1 1 1    5    6    4 o  242.360   5.1943  472.473   19.803  445.225   24.391  525.174   33.921  232.490   6.3898  252.230   8.1910 -19.74023 10.38855 
1 1 1    5    6    5 o  188.441   6.7450  295.270   17.611  291.362   36.397  296.465   20.124  187.207   11.842  189.676   6.4620 -2.469452 13.48999 
1 1 1    5    6    6 f  284.809   6.7490  667.880   31.560   0.0000   0.0000  667.880   31.560  ?   ?   284.809   6.7490      ?      ? 
1 1 1    5    6    7 o   82.779   5.4268   56.427   7.3663   55.202   10.122   57.807   10.740   81.831   7.5339   83.726   7.8128 -1.895363 10.85356 
1 1 1    5    6    8 o  137.547   6.2128  155.769   14.031   0.0000   0.0000  155.769   14.031  ?   ?   137.547   6.2128      ?      ? 
1 1 1    5    6    9 o  206.668   9.4709  290.722   22.636  456.918   65.437  268.133   24.125  233.106   17.097  180.229   8.1527 52.87704 18.94176 
1 1 1    5    6   10 o  278.250   6.7125  622.985   22.018  666.411   57.295  615.461   23.850  283.031   12.329  273.469   5.3117 9.562164 13.42491 
1 1 1    5    6   11 o  426.609   9.3019  1508.60   65.154   0.0000   0.0000  1508.60   65.154  ?   ?   426.609   9.3019      ?      ? 
1 1 1    5    6   12 o  191.699   5.1341  299.158   13.307  311.941   28.864  295.708   14.996  193.893   9.0668  189.504   4.8196 4.388672 10.26819 
1 1 1    5    6   13 o  136.879   4.7223  154.016   9.5822  157.561   18.026  152.620   11.313  137.731   7.9714  136.027   5.0654 1.704727 9.444597 
1 1 1    5    6   14 o  207.214   10.423  334.865   32.648  463.850   62.685  286.853   38.245  230.764   16.545  183.663   12.683 47.10081 20.84647 
1 1 1    5    6   15 o   30.366   6.2045   7.4497   2.9912   8.7438   5.8074   6.9824   3.4897   32.269   9.9618   28.463   7.3990 3.806324 12.40900 
1 1 1    5    6   16 o   87.266   5.2820   63.140   7.5681   0.0000   0.0000   63.140   7.5681  ?   ?    87.266   5.2820      ?      ? 
1 1 1    5    6   17 o   94.536   4.9334   73.075   6.7519   78.642   13.331   71.154   7.8307   96.478   8.4157   92.594   5.1508 3.883316 9.866842 
1 1 1    5    6   18 o  100.260   4.8573   83.498   7.2016   86.616   13.620   82.288   8.4848  101.058   8.2083   99.461   5.1958 1.597664 9.714573 
1 1 1    5    6   19 o  141.676   3.2196  166.787   7.4885  165.801   10.508  167.805   10.675  141.258   4.5306  142.093   4.5756 -0.8341522 6.439171 
1 1 1    5    6   20 o  115.441   4.4224  113.220   8.2491  116.876   10.862  108.238   12.680  117.971   5.6078  112.911   6.8397 5.059731 8.844729 
1 1 1    5    6   21 o  106.166   4.4857   96.003   7.6616   92.510   11.964   98.432   9.9756  104.167   6.9952  108.165   5.6171 -3.997543 8.971331 
1 1 1    5    6   22 o   76.240   4.0529   48.988   5.0586   46.970   6.8481   51.410   7.5048   74.572   5.5931   77.908   5.8671 -3.335625 8.105878 
1 1 1    5    7    0 o  189.570   4.9757  293.758   13.654  290.627   15.880  302.638   26.743  187.885   5.1479  191.254   8.5164 -3.369247 9.951374 
1 1 1    5    7    1 o  269.940   6.7142  581.695   21.254  572.807   22.978  634.327   55.916  263.812   5.3050  276.068   12.336 -12.25571 13.42844 
1 1 1    5    7    2 o   43.899   7.2825   19.843   5.6829   27.241   6.7211   1.2923   10.643   57.484   7.1212   30.314   12.705 27.17004 14.56503 
1 1 1    5    7    3 o  201.076   4.3866  325.642   14.099  302.713   17.742  364.944   23.228  191.746   5.6355  210.406   6.7238 -18.65929 8.773200 
1 1 1    5    7    4 o   79.224   6.7672   51.717   8.8024   51.717   8.8024   0.0000   0.0000   79.224   6.7672  ?   ?       ?      ? 
1 1 1    5    7    6 o  156.163   7.3626  200.999   18.878  200.999   18.878   0.0000   0.0000  156.163   7.3626  ?   ?       ?      ? 
1 1 1    5    7    7 o  333.303   5.7727  919.018   31.378  892.507   46.800  940.667   42.292  328.820   8.6686  337.785   7.6256 -8.964294 11.54536 
1 1 1    5    7    8 o   56.211   10.908   34.408   7.9509 -21.3464   33.998   37.633   8.1776   44.863   20.533   67.559   7.3724 -22.69532 21.81649 
1 1 1    5    7    9 o  280.089   7.6646  647.191   35.247   0.0000   0.0000  647.191   35.247  ?   ?   280.089   7.6646      ?      ? 
1 1 1    5    7   10 o  160.969   5.7052  197.360   9.1798  236.171   29.753  193.277   9.6507  168.615   10.747  153.323   3.8336 15.29204 11.41033 
1 1 1    5    7   11 o  314.855   5.7738  816.172   25.956  827.504   51.697  812.353   30.013  315.736   9.9725  313.975   5.8220 1.760864 11.54757 
1 1 1    5    7   12 o   86.265   4.8367   59.575   6.0168   65.917   12.049   57.467   6.9448   89.058   8.2399   83.472   5.0673 5.585266 9.673387 
1 1 1    5    7   13 o   99.654   5.0391   78.918   7.1255   89.154   14.689   75.768   8.1484  103.481   8.6457   95.827   5.1790 7.654221 10.07820 
1 1 1    5    7   14 o   67.076   10.873   60.980   13.479   74.284   14.020 -101.3440   48.973   94.277   9.0575   39.876   19.771 54.40151 21.74686 
1 1 1    5    7   15 o   92.643   5.0534   66.932   6.2680   79.832   14.192   63.805   6.9863   97.442   8.8704   87.844   4.8439 9.597473 10.10685 
1 1 1    5    7   16 o   33.231   6.4395   8.4094   3.1423   12.623   6.7390   7.2389   3.5521   37.670   10.502   28.791   7.4553 8.878807 12.87899 
1 1 1    5    7   17 o   85.896   4.7426   62.942   6.4356   58.101   10.409   65.938   8.1883   82.887   7.6485   88.904   5.6096 -6.017113 9.485111 
1 1 1    5    7   18 o   98.150   4.9015   80.213   7.0690   83.761   13.520   78.878   8.2929   99.038   8.3144   97.262   5.1931 1.776634 9.802975 
1 1 1    5    7   19 o   44.732   7.0663   17.837   5.0022   19.460   7.7944   16.700   6.5226   46.304   10.495   43.160   9.4651 3.144749 14.13257 
1 1 1    5    7   20 o  136.702   4.6058  158.739   9.9861  160.363   12.642  156.044   16.285  138.191   5.5718  135.212   7.3356 2.979065 9.211695 
1 1 1    5    8    0 o  156.570   5.6013  184.256   8.4229  180.341   8.8103  225.863   28.721  148.125   3.6226  165.014   10.601 -16.88887 11.20264 
1 1 1    5    8    1 o   79.903   5.6362   52.113   6.4218   51.523   7.4077   53.898   12.883   79.110   5.7032   80.697   9.7232 -1.586487 11.27241 
1 1 1    5    8    2 o  332.628   7.2364  911.956   39.520  911.956   39.520   0.0000   0.0000  332.628   7.2364  ?   ?       ?      ? 
1 1 1    5    8    3 o   71.045   4.3975   41.622   5.1138   40.357   7.4647   42.741   7.0197   70.018   6.4933   72.072   5.9322 -2.054649 8.795075 
1 1 1    5    8    4 o  177.760   5.1587  259.871   15.056   0.0000   0.0000  259.871   15.056  ?   ?   177.760   5.1587      ?      ? 
1 1 1    5    8    5 o  277.053   6.6076  619.182   23.886  658.925   54.634  609.789   26.559  281.907   11.804  272.199   5.9428 9.707733 13.21527 
1 1 1    5    8    6 o  283.432   7.1378  657.325   31.969  691.211   53.567  638.578   39.843  288.768   11.298  278.097   8.7260 10.67090 14.27567 
1 1 1    5    8    7 o  356.696   7.8168  1049.66   45.779   0.0000   0.0000  1049.66   45.779  ?   ?   356.696   7.8168      ?      ? 
1 1 1    5    8    8 o  213.746   12.602  380.056   44.226   0.0000   0.0000  380.056   44.226  ?   ?   213.746   12.602      ?      ? 
1 1 1    5    8    9 o  200.266   8.1179  331.475   26.692  331.475   26.692   0.0000   0.0000  200.266   8.1179  ?   ?       ?      ? 
1 1 1    5    8   10 o  101.902   7.2384   85.786   12.111   0.0000   0.0000   85.786   12.111  ?   ?   101.902   7.2384      ?      ? 
1 1 1    5    8   11 o   85.151   4.6500   58.894   5.7487   62.165   11.270   57.744   6.6836   86.590   7.9273   83.712   4.8627 2.878242 9.299911 
1 1 1    5    8   12 o   74.699   4.8769   45.159   5.3924   48.638   10.294   43.844   6.3305   76.504   8.1952   72.894   5.2894 3.609924 9.753885 
1 1 1    5    8   13 f  205.248   5.4869  343.553   14.700  361.732   33.466  339.208   16.363  207.754   9.8112  202.742   4.9156 5.012375 10.97371 
1 1 1    5    8   14 o  290.745   7.4410  688.548   26.725  747.209   65.585  676.869   29.265  295.609   13.513  285.880   6.2349 9.729492 14.88201 
1 1 1    5    8   15 o  160.045   5.1189  209.288   10.894  222.729   24.231  205.883   12.197  162.348   9.0904  157.743   4.7093 4.604477 10.23782 
1 1 1    5    8   16 o   84.045   4.9834   57.745   6.0664   62.351   11.976   56.155   7.0358   85.853   8.4962   82.237   5.2108 3.615746 9.966849 
1 1 1    5    8   17 o   75.052   4.9814   47.762   5.7117   46.462   10.041   48.384   6.9446   73.937   8.2717   76.168   5.5531 -2.230911 9.962831 
1 1 1    5    8   18 o  106.804   4.6279   96.371   7.4520   95.838   13.489   96.605   8.9399  106.014   7.7498  107.594   5.0607 -1.579926 9.255764 
1 1 1    5    8   19 o   23.779   6.2267   4.0140   2.9056   3.4590   6.0148   4.1829   3.3185   24.920   9.8785   22.638   7.5829 2.282621 12.45334 
1 1 1    5    8   20 o   18.965   7.4153   2.0223   3.3478   0.0000   0.0000   2.0223   3.3478  ?   ?    18.965   7.4153      ?      ? 
1 1 1    5    8   21 o   61.128   5.8144   29.322   4.9708   38.094   10.723   26.921   5.6099   65.753   9.9329   56.503   6.0471 9.249626 11.62884 
1 1 1    5    9    0 o  231.802   6.0319  442.119   22.957  442.119   22.957   0.0000   0.0000  231.802   6.0319  ?   ?       ?      ? 
1 1 1    5    9    1 f  385.461   7.5206  1228.57   46.066  1227.76   58.245  1229.92   75.278  385.651   9.1986  385.272   11.900 0.3796082 15.04114 
1 1 1    5    9    2 o  264.993   6.4261  577.344   27.257  568.585   34.742  591.367   43.959  262.559   8.0592  267.428   10.012 -4.869171 12.85224 
1 1 1    5    9    3 o  125.200   7.2009  129.161   14.802  129.161   14.802   0.0000   0.0000  125.200   7.2009  ?   ?       ?      ? 
1 1 1    5    9    4 o  158.056   5.2119  205.481   13.525   0.0000   0.0000  205.481   13.525  ?   ?   158.056   5.2119      ?      ? 
1 1 1    5    9    5 o  142.699   4.4757  160.378   8.1963  179.654   19.405  156.193   9.0424  147.550   8.0102  137.847   3.9953 9.703766 8.951315 
1 1 1    5    9    6 o  131.993   5.2511  143.559   11.331  145.002   16.865  142.372   15.297  132.570   7.7482  131.416   7.0897 1.154327 10.50229 
1 1 1    5    9    7 o  241.779   6.2692  481.477   24.887   0.0000   0.0000  481.477   24.887  ?   ?   241.779   6.2692      ?      ? 
1 1 1    5    9    8 o  145.137   5.5002  166.898   12.250  193.917   22.287  155.199   14.665  153.077   8.8674  137.198   6.5100 15.87856 11.00049 
1 1 1    5    9    9 o   85.464   5.0803   60.275   7.1247   58.505   9.8740   62.198   10.291   84.159   7.1459   86.769   7.2233 -2.609657 10.16069 
1 1 1    5    9   10 o   77.896   28.150   50.354   46.195   50.354   46.195   0.0000   0.0000   77.896   28.150  ?   ?       ?      ? 
1 1 1    5    9   11 o  267.545   6.6513  580.792   21.670  622.394   54.089  572.837   23.652  271.664   12.127  263.427   5.4684 8.237640 13.30253 
1 1 1    5    9   12 o  195.968   4.8579  316.855   13.843  322.312   26.816  314.873   16.164  196.642   8.3058  195.294   5.0410 1.347610 9.715898 
1 1 1    5    9   13 o  174.212   5.1651  250.752   14.774   0.0000   0.0000  250.752   14.774  ?   ?   174.212   5.1651      ?      ? 
1 1 1    5    9   14 o  167.322   5.5030  222.055   10.650  252.616   28.683  217.168   11.470  172.498   10.128  162.146   4.3085 10.35211 11.00596 
1 1 1    5    9   15 o  178.554   5.2945  265.470   15.522   0.0000   0.0000  265.470   15.522  ?   ?   178.554   5.2945      ?      ? 
1 1 1    5    9   16 o  117.842   4.8292  111.662   7.1939  125.062   17.284  108.854   7.9118  121.061   8.6954  114.624   4.2040 6.437126 9.658369 
1 1 1    5    9   17 o   90.588   4.7645   69.942   6.6441   66.642   11.449   71.617   8.1583   88.536   7.8760   92.640   5.3637 -4.103531 9.528992 
1 1 1    5    9   18 o   70.625   5.8663   42.190   6.6806   45.070   10.623   40.305   8.5924   72.370   8.9403   68.880   7.5977 3.490501 11.73259 
1 1 1    5    9   19 o   22.341   6.1805   2.9055   2.8407   2.6609   6.2133   2.9701   3.1940   24.358   9.9063   20.325   7.3931 4.032856 12.36095 
1 1 1    5    9   20 o  121.250   5.2790  123.431   10.509   0.0000   0.0000  123.431   10.509  ?   ?   121.250   5.2790      ?      ? 
1 1 1    5    9   21 o  118.431   6.2474  106.357   7.3319  148.970   24.378  102.119   7.6879  126.311   11.755  110.550   4.2355 15.76057 12.49483 
1 1 1    5   10    0 o  219.131   8.4738  337.368   15.623  328.484   16.118  475.211   63.489  199.864   4.9118  238.398   16.220 -38.53438 16.94764 
1 1 1    5   10    1 o  110.868   5.9680   87.493   7.0599   83.618   7.4565  121.040   21.940  100.850   4.5032  120.886   11.054 -20.03675 11.93596 
1 1 1    5   10    2 o  161.501   7.3297  215.028   19.436  215.028   19.436   0.0000   0.0000  161.501   7.3297  ?   ?       ?      ? 
1 1 1    5   10    3 o  315.673   7.7726  801.484   34.439  873.853   71.564  779.673   39.288  323.914   13.456  307.431   7.7835 16.48306 15.54529 
1 1 1    5   10    4 o  283.215   7.7248  661.714   35.920   0.0000   0.0000  661.714   35.920  ?   ?   283.215   7.7248      ?      ? 
1 1 1    5   10    5 o   96.726   4.8554   77.603   7.6460   72.649   11.355   81.712   10.342   93.855   7.3689   99.597   6.3243 -5.742386 9.710721 
1 1 1    5   10    6 o  321.782   5.4937  853.290   28.479  861.932   44.930  847.486   36.821  322.976   8.4728  320.589   6.9954 2.386841 10.98750 
1 1 1    5   10    7 o   60.576   5.2921   29.559   5.1922   35.070   8.2052   25.878   6.7055   65.162   7.6693   55.991   7.2942 9.170925 10.58412 
1 1 1    5   10    8 o   85.207   5.3731   60.010   7.5168   59.762   10.589   60.263   10.672   85.030   7.5847   85.384   7.6129 -0.3540573 10.74629 
1 1 1    5   10    9 o   96.041   6.9014   76.254   10.883   0.0000   0.0000   76.254   10.883  ?   ?    96.041   6.9014      ?      ? 
1 1 1    5   10   10 o  148.637   5.2409  182.070   12.680  174.900   16.727  191.757   19.442  145.297   7.0116  151.976   7.7914 -6.678619 10.48183 
1 1 1    5   10   11 o  121.418   5.2146  116.301   8.2796  132.822   19.176  112.515   9.1794  126.050   9.2655  116.786   4.7872 9.263214 10.42915 
1 1 1    5   10   12 o   53.577   5.2167   23.991   4.1746   23.537   7.6685   24.183   4.9767   53.074   8.8001   54.080   5.6049 -1.005222 10.43343 
1 1 1    5   10   13 o  172.352   5.3643  240.084   11.437  260.315   28.070  236.057   12.523  175.638   9.7339  169.066   4.5115 6.571747 10.72854 
1 1 1    5   10   14 o  127.795   5.2026  127.620   7.7766  150.544   20.839  123.911   8.3821  133.137   9.5334  122.453   4.1691 10.68397 10.40515 
1 1 1    5   10   15 o  144.201   4.9802  172.536   11.791   0.0000   0.0000  172.536   11.791  ?   ?   144.201   4.9802      ?      ? 
1 1 1    5   10   16 o   93.492   5.2341   68.427   6.4715   82.965   14.922   65.059   7.1821   98.492   9.2275   88.493   4.9432 9.998390 10.46815 
1 1 1    5   10   17 o  120.010   5.4464  115.883   8.4042  133.901   19.849  111.948   9.2768  124.099   9.7415  115.921   4.8741 8.177536 10.89287 
1 1 1    5   10   18 o  138.325   4.8456  162.183   10.057  163.384   18.399  161.671   12.010  137.736   8.1359  138.913   5.2656 -1.176865 9.691179 
1 1 1    5   10   19 o   55.490   10.530   28.381   9.2422   28.381   9.2422   0.0000   0.0000   55.490   10.530  ?   ?       ?      ? 
1 1 1    5   10   20 o   41.678   6.7697   13.634   3.8776   20.267   8.5541   11.919   4.3502   46.628   11.293   36.729   7.4683 9.898823 13.53933 
1 1 1    5   11    0 o  182.928   4.0368  274.305   11.606  271.532   14.422  279.402   19.552  181.691   4.8344  184.164   6.4661 -2.473160 8.073558 
1 1 1    5   11    1 o  306.401   7.8346  751.880   29.377  738.845   32.065  819.995   73.300  299.458   6.5217  313.345   14.248 -13.88687 15.66926 
1 1 1    5   11    2 o   61.684   4.5904   31.128   4.6243   26.980   6.2790   36.045   6.8360   57.218   6.6837   66.150   6.2941 -8.931648 9.180761 
1 1 1    5   11    3 o   54.587   6.9085   24.560   6.1918   0.0000   0.0000   24.560   6.1918  ?   ?    54.587   6.9085      ?      ? 
1 1 1    5   11    4 o  208.156   4.4629  353.221   15.002  377.364   23.766  337.226   19.344  213.950   6.7655  202.362   5.8220 11.58807 8.925701 
1 1 1    5   11    5 o  279.298   5.2917  638.850   23.933  614.194   31.099  674.659   37.479  272.853   6.9420  285.742   7.9886 -12.88815 10.58347 
1 1 1    5   11    6 o   88.998   7.3390   65.433   10.724   65.433   10.724   0.0000   0.0000   88.998   7.3390  ?   ?       ?      ? 
1 1 1    5   11    7 o  310.539   10.066  800.608   51.323   0.0000   0.0000  800.608   51.323  ?   ?   310.539   10.066      ?      ? 
1 1 1    5   11    8 o  222.655   5.9763  409.401   21.848   0.0000   0.0000  409.401   21.848  ?   ?   222.655   5.9763      ?      ? 
1 1 1    5   11    9 o  148.997   19.093  194.510   46.707  194.510   46.707   0.0000   0.0000  148.997   19.093  ?   ?       ?      ? 
1 1 1    5   11   10 o  221.186   5.6048  406.160   20.328  388.875   27.891  425.746   29.689  216.204   7.8571  226.168   7.9952 -9.964340 11.20964 
1 1 1    5   11   11 o  162.512   7.6688  219.674   20.462  219.674   20.462   0.0000   0.0000  162.512   7.6688  ?   ?       ?      ? 
1 1 1    5   11   12 o  153.954   6.0998  177.515   8.7340  225.398   30.978  173.380   9.1032  162.860   11.585  145.049   3.8225 17.81047 12.19957 
1 1 1    5   11   13 o   49.269   6.3892   20.528   4.8671   23.816   7.9492   18.557   6.1559   52.246   9.6214   46.291   8.4092 5.954960 12.77831 
1 1 1    5   11   14 o   83.298   5.2109   57.608   7.1267   0.0000   0.0000   57.608   7.1267  ?   ?    83.298   5.2109      ?      ? 
1 1 1    5   11   15 o  120.781   7.8882  123.710   15.643  123.710   15.643   0.0000   0.0000  120.781   7.8882  ?   ?       ?      ? 
1 1 1    5   11   16 o   60.999   5.5751   34.029   5.0142   25.680   8.1509   39.112   6.3599   53.678   9.6009   68.319   5.6698 -14.64107 11.15012 
1 1 1    5   11   17 o   74.655   6.3598   37.902   6.4879   69.693   15.284   30.915   7.1655   88.977   10.462   60.332   7.2337 28.64497 12.71961 
1 1 1    5   11   18 o   50.423   6.3428   23.128   4.4543   21.022   8.6073   23.898   5.2056   47.589   11.202   53.257   5.9533 -5.668240 12.68568 
1 1 1    5   11   19 o   42.501   6.4896   15.374   4.5285   0.0000   0.0000   15.374   4.5285  ?   ?    42.501   6.4896      ?      ? 
1 1 1    5   11   20 o   77.983   5.7114   49.228   5.9899   60.563   13.460   46.429   6.6888   81.877   10.012   74.090   5.4986 7.787521 11.42283 
1 1 1    5   12    0 o  443.299   8.1556  1628.88   53.385  1621.76   62.956  1647.08  100.716  442.834   8.6589  443.764   13.823 -0.9299622 16.31120 
1 1 1    5   12    1 o  156.602   5.0444  203.236   12.906  213.859   17.702  191.183   18.856  161.037   6.6950  152.167   7.5474 8.870010 10.08889 
1 1 1    5   12    2 o  250.649   5.0591  510.826   20.110  547.443   33.548  490.289   25.124  257.406   7.9380  243.893   6.2741 13.51338 10.11815 
1 1 1    5   12    3 o   91.279   9.3018   81.064   10.897   52.441   21.108   91.464   12.724   77.307   17.084  105.251   7.3630 -27.94373 18.60361 
1 1 1    5   12    4 o   48.140   5.8389   17.141   4.2681   28.925   7.6825   11.880   5.1331   59.136   7.9125   37.144   8.5885 21.99238 11.67776 
1 1 1    5   12    5 o  172.122   6.1851  244.247   17.479   0.0000   0.0000  244.247   17.479  ?   ?   172.122   6.1851      ?      ? 
1 1 1    5   12    6 o  312.592   6.8541  807.643   35.178   0.0000   0.0000  807.643   35.178  ?   ?   312.592   6.8541      ?      ? 
1 1 1    5   12    7 o  210.821   5.6818  367.094   19.667   0.0000   0.0000  367.094   19.667  ?   ?   210.821   5.6818      ?      ? 
1 1 1    5   12    8 o   50.674   5.8514   21.152   4.7206   24.986   7.3933   18.513   6.1337   54.833   8.2121   46.515   8.3376 8.318020 11.70277 
1 1 1    5   12    9 o  155.087   7.0777  199.676   18.022   0.0000   0.0000  199.676   18.022  ?   ?   155.087   7.0777      ?      ? 
1 1 1    5   12   10 o  133.335   5.3894  138.498   10.728  171.033   20.748  126.624   12.534  143.030   8.8351  123.641   6.1743 19.38909 10.77870 
1 1 1    5   12   12 o   32.443   6.5364   8.0420   3.5054   12.945   6.2721   5.8148   4.2273   38.331   9.8976   26.555   8.5404 11.77571 13.07286 
1 1 1    5   12   13 o   62.758   5.2109   30.838   4.6088   37.696   9.7421   28.861   5.2312   66.604   8.9087   58.912   5.4082 7.691193 10.42183 
1 1 1    5   12   14 o   46.321   5.8340   16.416   3.6640   22.912   8.0466   14.716   4.1154   50.704   10.021   41.938   5.9767 8.765514 11.66800 
1 1 1    5   12   15 f   34.295   7.2478   10.529   4.4083   9.1502   6.7264   11.567   5.8365   32.677   10.791   35.913   9.6791 -3.236641 14.49570 
1 1 1    5   12   16 o   44.607   6.3499   17.801   3.9581   16.613   7.9514   18.192   4.5637   42.632   11.211   46.581   5.9672 -3.949154 12.69973 
1 1 1    5   12   17 o  130.547   5.1394  141.436   9.0633  152.108   19.707  138.573   10.207  132.249   9.0760  128.846   4.8248 3.402939 10.27871 
1 1 1    5   12   18 o   18.696   5.7216  -1.6634   2.3512   4.3654   6.2181  -2.6691   2.5398   26.100   10.133   11.293   5.3162 14.80747 11.44321 
1 1 1    5   12   19 o   48.302   6.4100   12.980   3.8650   36.388   10.660   9.4364   4.1472   64.084   10.131   32.520   7.8555 31.56413 12.81992 
1 1 1    5   13    0 o   82.171   4.5666   55.055   6.0954   51.558   7.9607   60.010   9.4765   79.074   6.1317   85.268   6.7690 -6.194420 9.133262 
1 1 1    5   13    1 o  147.006   4.1081  178.119   9.9106  171.209   13.977  185.105   14.054  144.129   5.9066  149.883   5.7111 -5.754120 8.216141 
1 1 1    5   13    2 o  112.501   4.4833  102.144   7.6707  110.259   13.984   98.652   9.1739  115.540   7.3718  109.462   5.1045 6.077805 8.966571 
1 1 1    5   13    3 o   68.643   20.344   41.563   24.564   41.563   24.564   0.0000   0.0000   68.643   20.344  ?   ?       ?      ? 
1 1 1    5   13    4 o  212.801   5.8214  373.831   20.339   0.0000   0.0000  373.831   20.339  ?   ?   212.801   5.8214      ?      ? 
1 1 1    5   13    5 o  268.431   4.9982  598.944   21.931  574.486   32.170  620.179   29.975  263.158   7.4456  273.704   6.6702 -10.54605 9.996441 
1 1 1    5   13    6 o   64.192   5.2960   33.915   5.5347   36.103   8.4932   32.301   7.2969   65.947   7.8440   62.438   7.1178 3.508041 10.59206 
1 1 1    5   13    7 o  206.032   6.4521  351.491   21.826   0.0000   0.0000  351.491   21.826  ?   ?   206.032   6.4521      ?      ? 
1 1 1    5   13    8 o  119.865   24.384  135.550   46.356  135.550   46.356   0.0000   0.0000  119.865   24.384  ?   ?       ?      ? 
1 1 1    5   13    9 o   71.966   7.8407   43.136   9.2644   43.136   9.2644   0.0000   0.0000   71.966   7.8407  ?   ?       ?      ? 
1 1 1    5   13   10 o   85.406   6.8582   60.771   9.6170   0.0000   0.0000   60.771   9.6170  ?   ?    85.406   6.8582      ?      ? 
1 1 1    5   13   11 f  135.852   7.9176  155.011   17.660   0.0000   0.0000  155.011   17.660  ?   ?   135.852   7.9176      ?      ? 
1 1 1    5   13   12 o  139.710   5.6329  148.049   7.4981  186.334   25.778  144.511   7.8370  147.112   10.673  132.309   3.6076 14.80287 11.26579 
1 1 1    5   13   13 o   90.300   4.8619   68.544   6.5705   68.880   12.081   68.402   7.8298   89.993   8.1763   90.608   5.2632 -0.6143494 9.723857 
1 1 1    5   13   14 o   40.033   6.1651   14.138   3.5166   13.547   7.1206   14.328   4.0442   38.712   10.796   41.354   5.9564 -2.641495 12.33012 
1 1 1    5   13   15 o   79.924   6.2429   46.940   7.2516   73.441   15.175   39.098   8.2552   91.912   10.056   67.935   7.4010 23.97717 12.48588 
1 1 1    5   13   16 o   89.560   5.2611   64.313   6.2100   75.957   14.263   61.589   6.8981   93.257   9.3152   85.863   4.8931 7.394737 10.52217 
1 1 1    5   13   17 o  156.607   4.7648  209.586   11.432  208.361   20.075  210.175   13.908  155.174   7.8793  158.041   5.3599 -2.866913 9.529546 
1 1 1    5   14    0 o   65.985   4.8320   35.847   5.1953   37.691   7.9251   34.458   6.8799   67.437   7.1576   64.534   6.4931 2.902473 9.663977 
1 1 1    5   14    1 o  131.511   3.5204  137.698   6.6447  152.917   13.422  132.757   7.6477  136.017   6.0102  127.005   3.6675 9.011871 7.040812 
1 1 1    5   14    2 o  284.361   5.3649  668.424   24.897  648.776   33.224  693.589   37.601  279.751   7.2333  288.970   7.9252 -9.218964 10.72979 
1 1 1    5   14    3 o   47.940   5.7885   19.827   4.3578   15.688   6.3421   23.529   5.9979   42.572   9.3308   53.308   6.8529 -10.73534 11.57697 
1 1 1    5   14    4 o  260.387   6.5200  560.978   27.874   0.0000   0.0000  560.978   27.874  ?   ?   260.387   6.5200      ?      ? 
1 1 1    5   14    5 o  143.139   6.6041  169.818   15.521  169.818   15.521   0.0000   0.0000  143.139   6.6041  ?   ?       ?      ? 
1 1 1    5   14    6 o   72.792   17.673   47.961   20.910   0.0000   0.0000   47.961   20.910  ?   ?    72.792   17.673      ?      ? 
1 1 1    5   14    7 o  139.339   5.6018  160.587   12.816   0.0000   0.0000  160.587   12.816  ?   ?   139.339   5.6018      ?      ? 
1 1 1    5   14    8 o   75.720   11.943   78.472   13.352 -30.4332   44.066   89.481   14.010   47.900   22.420  103.541   8.2413 -55.64094 23.88667 
1 1 1    5   14    9 o   65.449   7.2390   35.801   7.7789   0.0000   0.0000   35.801   7.7789  ?   ?    65.449   7.2390      ?      ? 
1 1 1    5   14   10 o   95.732   4.9366   76.019   7.7122   69.230   10.242   84.909   11.721   90.885   6.8635  100.580   7.0974 -9.694946 9.873276 
1 1 1    5   14   11 o  106.113   21.948  113.207   36.976   0.0000   0.0000  113.207   36.976  ?   ?   106.113   21.948      ?      ? 
1 1 1    5   14   12 o   51.396   6.6606   23.199   5.4489   18.615   7.6394   27.945   7.7741   45.482   10.450   57.309   8.2620 -11.82734 13.32129 
1 1 1    5   14   13 o   89.701   5.1500   67.095   7.5848   0.0000   0.0000   67.095   7.5848  ?   ?    89.701   5.1500      ?      ? 
1 1 1    5   14   14 o   98.942   4.8689   82.499   7.2129   82.774   13.242   82.383   8.6007   98.509   8.1876   99.375   5.2713 -0.8662643 9.737743 
1 1 1    5   14   15 o  150.614   5.1525  187.391   11.469  179.659   13.434  208.166   22.021  146.243   5.5950  154.984   8.6538 -8.741058 10.30498 
1 1 1    5   14   16 o   94.260   5.5471   76.672   8.4133   77.445   13.287   76.155   10.870   94.183   8.5924   94.338   7.0179 -0.1547241 11.09420 
1 1 1    5   14   17 o   66.440   5.6760   36.505   5.1836   41.869   11.138   35.021   5.8565   68.450   9.9105   64.431   5.5361 4.018822 11.35195 
1 1 1    5   15    0 o   86.135   10.547   65.499   14.339   59.912   21.665   69.853   19.128   81.661   16.722   90.608   12.858 -8.946884 21.09348 
1 1 1    5   15    2 o  151.634   6.4499  194.404   14.195  187.436   27.164  197.022   16.649  149.085   11.097  154.183   6.5768 -5.097382 12.89971 
1 1 1    5   15    3 f  148.681   4.8592  183.302   11.846  181.438   17.153  185.002   16.379  147.918   7.0629  149.444   6.6755 -1.525513 9.718365 
1 1 1    5   15    4 o  172.535   6.0948  246.442   17.265   0.0000   0.0000  246.442   17.265  ?   ?   172.535   6.0948      ?      ? 
1 1 1    5   15    5 o  162.216   5.1576  218.981   13.535  217.213   20.961  220.246   17.727  161.478   7.9059  162.954   6.6255 -1.476135 10.31511 
1 1 1    5   15    6 o  167.732   4.7438  232.283   13.064   0.0000   0.0000  232.283   13.064  ?   ?   167.732   4.7438      ?      ? 
1 1 1    5   15    7 o   79.516   5.1150   50.894   6.3826   59.401   11.081   46.670   7.8081   84.146   8.0203   74.886   6.3505 9.260269 10.23005 
1 1 1    5   15    8 o  109.140   4.8481   98.281   8.1671  103.099   14.366   95.980   9.9274  110.785   7.8980  107.495   5.6248 3.289215 9.696222 
1 1 1    5   15    9 o   27.284   6.1200   3.9758   3.3318   11.845   5.7388  -0.0255   4.0922   36.513   9.4867   18.055   7.7343 18.45742 12.23998 
1 1 1    5   15   10 o   30.637   10.189   7.8069   5.9935   7.8069   5.9935   0.0000   0.0000   30.637   10.189  ?   ?       ?      ? 
1 1 1    5   15   12 o   76.571   5.7310   50.023   7.1968   47.128   9.9307   53.226   10.444   74.225   8.1487   78.916   8.0607 -4.690575 11.46200 
1 1 1    5   15   13 o  130.077   4.6650  142.868   9.3368  141.306   16.269  143.635   11.402  128.964   7.6832  131.191   5.2932 -2.227280 9.330076 
1 1 1    5   15   14 f   63.758   5.6611   37.563   5.3376   25.837   8.2577   45.978   6.9953   53.579   9.7460   73.937   5.7624 -20.35788 11.32211 
1 1 1    5   15   15 o   65.085   9.3729   37.400   10.016   37.400   10.016   0.0000   0.0000   65.085   9.3729  ?   ?       ?      ? 
1 1 1    5   15   16 o   32.119   6.5619   9.8959   3.4106   6.2397   7.4619   10.861   3.8347   29.172   11.160   35.066   6.9061 -5.894552 13.12378 
1 1 1    5   15   17 f   34.624   6.3546   12.771   3.8417   2.5999   8.1745   15.655   4.3523   26.394   11.102   42.854   6.1858 -16.46013 12.70914 
1 1 1    5   16    0 o   51.610   7.9544   22.185   6.7403   22.185   6.7403   0.0000   0.0000   51.610   7.9544  ?   ?       ?      ? 
1 1 1    5   16    2 o  111.595   7.7485  105.647   9.8995  104.291   25.996  105.877   10.706  110.065   14.385  113.124   5.7642 -3.058723 15.49708 
1 1 1    5   16    3 o   77.366   7.3978   49.897   9.3970   49.897   9.3970   0.0000   0.0000   77.366   7.3978  ?   ?       ?      ? 
1 1 1    5   16    4 o  115.214   5.5325  110.087   10.466   0.0000   0.0000  110.087   10.466  ?   ?   115.214   5.5325      ?      ? 
1 1 1    5   16    5 o   73.709   15.878   50.086   18.649   0.0000   0.0000   50.086   18.649  ?   ?    73.709   15.878      ?      ? 
1 1 1    5   16    6 o   56.352   5.7389   26.817   5.2045   26.385   8.1713   27.113   6.7510   55.820   8.9158   56.883   7.2285 -1.062859 11.47787 
1 1 1    5   16    7 o   45.629   21.779 -30.5474   45.561 -30.5474   45.561   0.0000   0.0000   45.629   21.779  ?   ?       ?      ? 
1 1 1    5   16    9 o  103.542   7.6893   90.796   13.072   90.796   13.072   0.0000   0.0000  103.542   7.6893  ?   ?       ?      ? 
1 1 1    5   16   10 o   66.086   11.449   49.665   10.408   53.873   11.198   22.955   28.213   79.448   8.5844   52.724   21.227 26.72456 22.89731 
1 1 1    5   16   12 o   97.342   14.806  133.958   19.294   51.964   53.726  146.098   20.673   65.154   27.970  129.530   9.7206 -64.37554 29.61118 
1 1 1    5   16   13 o  107.124   4.8129   95.603   7.0806  100.623   14.984   94.160   8.0342  107.961   8.4534  106.287   4.6039 1.674103 9.625776 
1 1 1    5   16   14 o   55.919   6.0394   29.103   4.7039   24.241   8.6854   31.122   5.5956   51.093   10.697   60.744   5.6105 -9.651138 12.07872 
1 1 1    5   16   15 f   81.150   16.207   68.223   11.766   66.373   11.968  121.456   64.208   87.211   8.3584   75.089   31.318 12.12172 32.41380 
1 1 1    5   16   16 o   38.732   7.3063   14.294   4.5973   12.918   8.0092   14.970   5.6144   36.933   11.743   40.532   8.6970 -3.598492 14.61261 
1 1 1    5   17    0 o  208.154   4.5931  354.660   14.529  378.090   26.422  344.505   17.394  212.437   7.5751  203.871   5.1966 8.566162 9.186227 
1 1 1    5   17    1 o   53.379   5.5461   22.452   4.5791   33.008   7.7356   16.758   5.6814   62.768   7.5061   43.990   8.1668 18.77798 11.09222 
1 1 1    5   17    2 o   36.388   6.2958   11.744   3.8086   8.2622   5.4608   15.041   5.3147   31.156   9.6669   41.621   8.0685 -10.46453 12.59165 
1 1 1    5   17    4 f   73.668   7.5020   45.820   9.0739   45.820   9.0739   0.0000   0.0000   73.668   7.5020  ?   ?       ?      ? 
1 1 1    5   17    5 f   79.044   4.9428   52.500   6.3318   51.165   9.6943   53.493   8.3618   78.031   7.5667   80.058   6.3615 -2.026428 9.885532 
1 1 1    5   17    6 o  103.492   4.8908   89.952   8.2935   82.313   11.539   98.113   11.928   98.884   7.1075  108.100   6.7205 -9.215836 9.781670 
1 1 1    5   17    7 o   88.558   7.4300   66.271   10.803   66.271   10.803   0.0000   0.0000   88.558   7.4300  ?   ?       ?      ? 
1 1 1    5   17    9 o   33.026   9.1360   9.7401   5.1210   0.0000   0.0000   9.7401   5.1210  ?   ?    33.026   9.1360      ?      ? 
1 1 1    5   17   10 o  146.641   4.3940  177.963   9.7249  187.106   17.829  174.090   11.603  148.666   7.3042  144.616   4.8867 4.049164 8.788082 
1 1 1    5   17   11 o   93.389   5.4906   74.407   8.3581   77.630   12.703   71.946   11.099   94.965   8.1474   91.813   7.3626 3.152298 10.98125 
1 1 1    5   17   12 o   31.538   7.2300   8.6799   4.2318   8.5536   6.6835   8.7645   5.4674   31.642   10.760   31.434   9.6595 0.2074566 14.46007 
1 1 1    5   17   13 o   34.679   11.308   10.814   7.3956   10.814   7.3956   0.0000   0.0000   34.679   11.308  ?   ?       ?      ? 
1 1 1    5   17   14 o   53.323   6.2757   27.191   4.6135   20.722   8.5640   29.836   5.4760   47.098   11.233   59.548   5.6009 -12.45040 12.55146 
1 1 1    5   18    0 o  122.369   4.4503  125.138   8.6905  125.239   14.037  125.075   11.066  122.150   6.9992  122.587   5.4982 -0.4363098 8.900541 
1 1 1    5   18    1 o   91.140   5.9336   69.341   8.8791   0.0000   0.0000   69.341   8.8791  ?   ?    91.140   5.9336      ?      ? 
1 1 1    5   18    2 o   66.012   7.5440   36.814   8.1764   36.814   8.1764   0.0000   0.0000   66.012   7.5440  ?   ?       ?      ? 
1 1 1    5   18    3 o   54.392   8.1925   25.162   7.3162   25.162   7.3162   0.0000   0.0000   54.392   8.1925  ?   ?       ?      ? 
1 1 1    5   18    5 o   40.775   8.9420   14.695   5.8216   0.0000   0.0000   14.695   5.8216  ?   ?    40.775   8.9420      ?      ? 
1 1 1    5   18    6 o   64.918   15.337   12.770   5.1951  116.421   50.242   11.650   5.2231   93.682   29.364   36.154   8.8665 57.52718 30.67327 
1 1 1    5   18    7 o   81.863   14.842   70.548   10.058   74.062   51.664   70.409   10.254   72.493   28.884   91.234   6.8452 -18.74033 29.68382 
1 1 1    5   18    8 o   42.422   6.5828   16.406   4.5584   11.414   6.8189   20.438   6.1291   35.773   10.745   49.071   7.6073 -13.29883 13.16557 
1 1 1    5   18    9 o   53.071   6.4488   25.493   5.3374   19.461   7.8171   30.761   7.3054   46.088   10.557   60.053   7.4091 -13.96537 12.89767 
1 1 1    5   18   10 o   82.904   6.8364   58.324   9.3055   0.0000   0.0000   58.324   9.3055  ?   ?    82.904   6.8364      ?      ? 
1 1 1    5   18   11 o   38.922   11.208   12.011   5.9799 -96.1588   61.239   13.052   6.0086   40.157   20.226   37.686   9.6644 2.470768 22.41652 
1 1 1    5   18   12 o   83.465   5.6761   60.228   7.7460   61.821   11.547   58.925   10.445   84.290   8.3437   82.640   7.6977 1.649422 11.35217 
1 1 1    5   18   13 o   14.577   4.9606  -5.5639   2.8400  -3.4436   5.6438  -6.2829   3.2864   18.159   8.3312   10.996   5.3870 7.163516 9.921116 
1 1 1    5   19    0 o   64.146   4.9458   33.589   5.0083   38.716   8.5534   30.915   6.1781   67.569   7.7100   60.723   6.1968 6.846336 9.891626 
1 1 1    5   19    1 o   74.241   20.866   58.804   26.492   58.804   26.492   0.0000   0.0000   74.241   20.866  ?   ?       ?      ? 
1 1 1    5   19    2 o   69.276   5.0474   40.909   5.6650   38.642   8.5928   42.652   7.5341   67.373   7.7681   71.179   6.4468 -3.805832 10.09474 
1 1 1    5   19    3 o   42.803   6.4406   15.797   4.2880   19.203   7.0374   13.785   5.4077   46.261   9.5805   39.344   8.6106 6.917538 12.88126 
1 1 1    5   19    4 o   35.216   10.133   11.131   6.1744   11.131   6.1744   0.0000   0.0000   35.216   10.133  ?   ?       ?      ? 
1 1 1    5   19    5 o   95.134   5.3063   76.682   8.2777   77.755   12.046   75.721   11.394   95.698   7.6664   94.569   7.3384 1.128998 10.61257 
1 1 1    5   19    6 o   55.133   7.9825   25.977   7.2259   0.0000   0.0000   25.977   7.2259  ?   ?    55.133   7.9825      ?      ? 
1 1 1    5   19    7 o   67.923   8.6408   39.968   9.6363   39.968   9.6363   0.0000   0.0000   67.923   8.6408  ?   ?       ?      ? 
1 1 1    5   19    9 o   40.640   11.609   5.8294   6.1936   4.0160   6.3802   35.486   25.801   25.831   10.195   55.448   20.859 -29.61715 23.21706 
1 1 1    5   19   10 o  128.060   16.777  220.854   27.191  143.300   57.379  243.314   30.878   92.299   31.528  163.822   11.480 -71.52259 33.55314 
1 1 1    5   19   11 o  108.997   5.8086   93.375   8.8611   85.623   10.003  121.638   19.100  100.696   6.0501  117.298   9.9174 -16.60202 11.61716 
1 1 1    5   19   12 o   79.582   5.9749   55.422   7.6665   57.265   12.092   54.184   9.9135   80.202   9.1831   78.963   7.6466 1.238701 11.94989 
1 1 1    5   20    0 o  100.782   7.7517   86.561   12.827   86.561   12.827   0.0000   0.0000  100.782   7.7517  ?   ?       ?      ? 
1 1 1    5   20    1 o   49.071   7.4202   20.482   5.9784   0.0000   0.0000   20.482   5.9784  ?   ?    49.071   7.4202      ?      ? 
1 1 1    5   20    2 o   46.838   6.1899   17.811   4.3177   24.762   7.9101   14.861   5.1531   52.632   9.5032   41.043   7.9341 11.58937 12.37985 
1 1 1    5   20    3 o   77.341   5.0639   51.132   6.3967   48.648   9.3869   53.286   8.7402   75.412   7.5813   79.270   6.7155 -3.858063 10.12785 
1 1 1    5   20    4 o   89.197   6.7726   67.524   9.9185   0.0000   0.0000   67.524   9.9185  ?   ?    89.197   6.7726      ?      ? 
1 1 1    5   20    6 o   70.320   5.7964   41.607   6.5174   47.671   10.750   38.082   8.1954   73.975   8.8506   66.666   7.4874 7.308945 11.59284 
1 1 1    5   20    7 o   56.369   8.1009   27.560   7.4973   0.0000   0.0000   27.560   7.4973  ?   ?    56.369   8.1009      ?      ? 
1 1 1    5   20    9 o  102.515   5.7114   90.231   9.5821   85.882   12.937   95.515   14.262   99.905   7.8871  105.124   8.2628 -5.218727 11.42279 
1 1 1    5   20   10 o   90.868   12.944  144.345   23.917 -24.7964   66.791  169.224   25.615   46.753   23.164  134.983   11.558 -88.23009 25.88761 
1 1 1    5   21    0 o  121.072   9.4338  110.533   6.3216  169.579   38.842  108.926   6.4070  127.475   18.558  114.668   3.4031 12.80760 18.86767 
1 1 1    5   21    1 o  133.438   7.9416  153.680   17.399  153.680   17.399   0.0000   0.0000  133.438   7.9416  ?   ?       ?      ? 
1 1 1    5   21    2 o   27.248   6.7285   5.6853   3.4157   7.4655   6.4511   4.9919   4.0264   29.909   10.551   24.587   8.3521 5.321590 13.45691 
1 1 1    5   21    3 o   63.977   10.398   32.031   8.1670   27.795   8.8183   57.571   21.653   55.139   10.113   72.814   18.170 -17.67500 20.79506 
1 1 1    5   21    4 o   39.454   7.1277   14.205   4.4498   14.244   7.7638   14.185   5.4301   39.146   11.392   39.763   8.5701 -0.6169853 14.25536 
1 1 1    5   21    5 o   42.533   20.787 -30.6351   48.048 -30.6351   48.048   0.0000   0.0000   42.533   20.787  ?   ?       ?      ? 
1 1 1    5   21    6 o   57.477   10.658   30.394   9.6876   30.394   9.6876   0.0000   0.0000   57.477   10.658  ?   ?       ?      ? 
1 1 1    5   21    7 o   19.217   5.9719  -0.1484   3.1759  -1.5118   6.5987   0.2626   3.6231   21.229   9.4370   17.204   7.3211 4.024878 11.94386 
1 1 1    5   22    0 o   28.149   9.8201   1.7359   3.0490 -26.9395   34.375   1.9633   3.0611   37.907   18.305   18.392   7.1184 19.51521 19.64025 
1 1 1    5   22    1 o   26.193   6.5528   5.6229   3.5323   0.4444   7.2111   7.2577   4.0517   23.754   10.223   28.631   8.1999 -4.876284 13.10565 
1 1 1    5   22    2 o   29.498   6.4120   7.8898   4.0557  -2.6739   7.5306   12.206   4.8135   21.996   9.9060   37.000   8.1442 -15.00406 12.82407 
1 1 1    5   22    3 f   51.918   6.9973   25.670   5.5481   19.435   8.9706   29.533   7.0605   45.178   11.921   58.657   7.3312 -13.47950 13.99453 
1 1 1    5   22    4 o   85.160   8.7179   64.006   12.189   64.006   12.189   0.0000   0.0000   85.160   8.7179  ?   ?       ?      ? 
1 1 1    6    0    0 o  285.839   4.9243  675.306   32.639  675.306   32.639  675.306   32.639  285.839   6.9641  285.839   6.9641 -0.000000 0.000000 
1 1 1    6    0    3 o   56.694   17.290   38.640   23.399   38.640   23.399   38.640   23.399   56.694   24.452   56.694   24.452 -0.000000 0.000000 
1 1 1    6    0    4 o  135.235   7.2458  153.615   22.452  153.615   22.452  153.615   22.452  135.235   10.247  135.235   10.247 0.000000 0.000000 
1 1 1    6    0    5 o  466.471   8.7039  1801.24   94.126  1801.24   94.126  1801.24   94.126  466.471   12.309  466.471   12.309 0.000000 0.000000 
1 1 1    6    0    6 o   45.145   18.521   21.460   31.768   21.460   31.768   21.460   31.768   45.145   26.193   45.145   26.193 0.000000 0.000000 
1 1 1    6    0    7 o  216.370   5.2725  386.376   26.418  386.376   26.418  386.376   26.418  216.370   7.4564  216.370   7.4564 0.000000 0.000000 
1 1 1    6    0    9 o  368.684   8.0409  1124.82   68.687  1124.82   68.687  1124.82   68.687  368.684   11.372  368.684   11.372 0.000000 0.000000 
1 1 1    6    0   10 o  301.226   5.4682  748.221   38.189  748.221   38.189  748.221   38.189  301.226   7.7332  301.226   7.7332 -0.000000 0.000000 
1 1 1    6    0   12 o  158.175   3.6238  206.341   13.278  206.341   13.278  206.341   13.278  158.175   5.1248  158.175   5.1248 0.000000 0.000000 
1 1 1    6    0   13 o  262.814   4.6733  570.447   28.478  570.447   28.478  570.447   28.478  262.814   6.6091  262.814   6.6091 -0.000000 0.000000 
1 1 1    6    0   14 f  221.286   3.9210  404.108   20.118  404.108   20.118  404.108   20.118  221.286   5.5451  221.286   5.5451 -0.000000 0.000000 
1 1 1    6    0   15 o  100.513   5.4495   84.964   12.546   84.964   12.546   84.964   12.546  100.513   7.7068  100.513   7.7068 0.000000 0.000000 
1 1 1    6    0   16 o   10.730   4.8625   0.1294   2.7371   0.1294   2.7371   0.1294   2.7371   10.730   6.8766   10.730   6.8766 0.000000 0.000000 
1 1 1    6    0   17 o   72.291   5.5987   44.978   9.1110   44.978   9.1110   44.978   9.1110   72.291   7.9178   72.291   7.9178 0.000000 0.000000 
1 1 1    6    0   18 o   72.703   3.9480   44.493   6.5744   44.493   6.5744   44.493   6.5744   72.703   5.5833   72.703   5.5833 0.000000 0.000000 
1 1 1    6    0   19 o   12.869   5.4613   1.4405   2.9320   1.4405   2.9320   1.4405   2.9320   12.869   7.7235   12.869   7.7235 -0.000000 0.000000 
1 1 1    6    0   21 o   86.949   3.9656   63.632   7.9299   63.632   7.9299   63.632   7.9299   86.949   5.6082   86.949   5.6082 -0.000000 0.000000 
1 1 1    6    0   22 o   89.948   5.5157   69.567   11.320   69.567   11.320   69.567   11.320   89.948   7.8003   89.948   7.8003 -0.000000 0.000000 
1 1 1    6    1    0 o  226.871   4.9631  413.417   15.697  401.827   17.849  452.979   32.977  220.673   4.9263  233.070   8.6175 -12.39674 9.926247 
1 1 1    6    1    1 o  167.732   5.2069  232.624   14.258  240.329   21.479  226.553   19.065  170.128   7.6894  165.335   7.0230 4.792465 10.41389 
1 1 1    6    1    2 o  232.088   7.2204  445.328   27.514   0.0000   0.0000  445.328   27.514  ?   ?   232.088   7.2204      ?      ? 
1 1 1    6    1    3 o  252.529   7.8443  515.681   27.783  562.006   57.740  501.723   31.693  258.759   13.591  246.299   7.8373 12.45990 15.68865 
1 1 1    6    1    4 o  253.368   5.3364  527.525   22.048  553.240   33.497  507.869   29.286  258.715   7.8858  248.021   7.1918 10.69373 10.67274 
1 1 1    6    1    5 o   40.774   12.146   1.2174   13.994   7.3313   20.249  -4.3718   19.361   44.190   17.916   37.358   16.404 6.832333 24.29110 
1 1 1    6    1    6 o   75.932   11.879   66.258   11.545   74.407   12.465   17.081   30.621   94.967   7.9944   56.897   22.373 38.07061 23.75847 
1 1 1    6    1    7 o  259.558   7.2658  554.987   30.964   0.0000   0.0000  554.987   30.964  ?   ?   259.558   7.2658      ?      ? 
1 1 1    6    1    8 o  130.626   5.5916  141.051   11.934  136.554   17.611  144.869   16.227  128.665   8.3367  132.587   7.4541 -3.922501 11.18326 
1 1 1    6    1    9 o  130.332   5.7538  138.988   12.148  133.237   15.794  147.320   19.010  127.105   7.5680  133.559   8.6690 -6.453285 11.50766 
1 1 1    6    1   10 o  149.994   5.0890  185.461   12.531  183.462   17.545  187.543   17.903  149.172   7.1637  150.816   7.2300 -1.643921 10.17801 
1 1 1    6    1   11 o  276.070   8.0921  629.932   36.679   0.0000   0.0000  629.932   36.679  ?   ?   276.070   8.0921      ?      ? 
1 1 1    6    1   12 o  187.297   4.3650  289.934   13.277  284.258   20.221  294.236   17.604  185.619   6.6349  188.975   5.6737 -3.355957 8.729971 
1 1 1    6    1   13 o   86.789   3.7252   62.150   5.3076   61.606   7.4321   62.717   7.5823   86.404   5.2389   87.174   5.2975 -0.7707367 7.450490 
1 1 1    6    1   14 o  169.027   3.5712  233.711   9.6060  244.543   15.807  227.367   12.096  171.995   5.5974  166.058   4.4365 5.936218 7.142360 
1 1 1    6    1   15 o   80.520   4.6318   54.358   5.8837   51.538   9.6378   56.034   7.4286   78.717   7.4571   82.324   5.4960 -3.606316 9.263590 
1 1 1    6    1   16 o   35.413   7.0279   10.826   3.9420   10.826   3.9420   0.0000   0.0000   35.413   7.0279  ?   ?       ?      ? 
1 1 1    6    1   17 o   69.585   4.8280   39.462   5.1056   37.779   6.0959   43.415   9.3447   67.403   5.5083   71.766   7.9307 -4.362396 9.655935 
1 1 1    6    1   18 o  175.563   4.4016  258.641   12.589  263.757   16.893  252.251   18.880  177.748   5.7883  173.377   6.6325 4.370682 8.803123 
1 1 1    6    1   19 o   90.539   3.9453   64.989   5.5401   58.382   6.6710   79.675   9.9451   83.722   4.8531   97.356   6.2217 -13.63380 7.890613 
1 1 1    6    1   20 o   19.039   8.1728   0.0914   4.5866   0.0000   0.0000   0.0914   4.5866  ?   ?    19.039   8.1728      ?      ? 
1 1 1    6    1   21 o   25.879   5.3184   5.6011   2.5385   8.6330   3.7014   2.9086   3.4880   31.156   7.3539   20.601   7.6851 10.55514 10.63678 
1 1 1    6    1   22 o   55.632   5.0938   26.597   4.4542   26.430   7.4264   26.691   5.5666   55.135   8.2038   56.129   6.0404 -0.9937210 10.18767 
1 1 1    6    2    0 o  191.058   4.7913  295.763   13.693  286.926   16.187  317.991   25.672  186.466   5.2873  195.649   7.9918 -9.182999 9.582555 
1 1 1    6    2    1 o  185.891   5.3211  263.367   13.263  326.651   30.257  248.316   14.756  198.207   9.2975  173.574   5.1778 24.63284 10.64210 
1 1 1    6    2    2 o  163.241   6.8984  213.033   14.601  234.900   33.922  208.060   16.176  167.646   12.324  158.835   6.2028 8.810883 13.79682 
1 1 1    6    2    3 o  166.852   8.4476  225.315   22.309  206.083   27.591  261.631   37.914  157.224   10.688  176.479   13.085 -19.25479 16.89526 
1 1 1    6    2    4 o  127.364   7.7000  123.851   15.293  171.034   27.409  102.522   18.429  143.479   11.635  111.249   10.089 32.22975 15.40009 
1 1 1    6    2    5 o  380.410   9.8432  1153.59   45.886  1126.64   50.051  1295.58  114.888  369.295   8.2547  391.524   17.872 -22.22833 19.68645 
1 1 1    6    2    6 o  149.817   7.3831  191.815   12.848  194.487   13.964  177.075   32.793  153.749   5.5318  145.884   13.691 7.865021 14.76619 
1 1 1    6    2    7 o  162.614   9.8052  192.567   18.093  183.158   19.302  260.693   51.938  149.038   7.8879  176.189   17.954 -27.15108 19.61042 
1 1 1    6    2    8 o  299.301   7.9112  738.707   38.876   0.0000   0.0000  738.707   38.876  ?   ?   299.301   7.9112      ?      ? 
1 1 1    6    2    9 o  309.331   6.7558  791.067   34.299  801.073   49.307  781.686   47.742  311.203   9.6500  307.460   9.4574 3.743286 13.51167 
1 1 1    6    2   10 o  261.721   7.2372  537.006   20.023  608.171   60.061  528.107   21.238  270.088   13.544  253.354   5.1056 16.73453 14.47442 
1 1 1    6    2   11 o  168.054   4.2592  232.694   11.055  232.948   19.230  232.569   13.511  168.011   6.9712  168.097   4.8953 -0.8628845E-01 8.518333 
1 1 1    6    2   12 o   96.983   4.8895   74.207   6.6447   84.384   13.983   71.239   7.5518  100.950   8.4366   93.016   4.9448 7.933815 9.778947 
1 1 1    6    2   13 o   90.529   4.9270   64.225   6.2836   75.150   13.195   61.021   7.1458   95.047   8.4557   86.011   5.0601 9.036026 9.854095 
1 1 1    6    2   14 o  177.493   4.2355  260.858   12.336  253.123   17.556  268.402   17.337  174.862   6.1149  180.123   5.8623 -5.260910 8.471022 
1 1 1    6    2   15 o  122.032   3.6481  122.625   7.2583  119.978   9.6628  126.052   10.995  120.563   4.8815  123.500   5.4226 -2.936134 7.296129 
1 1 1    6    2   16 o   87.334   3.8234   61.638   5.3356   70.231   8.8194   56.677   6.7010   91.936   5.8427   82.732   4.9332 9.204048 7.646822 
1 1 1    6    2   17 o   47.176   4.2434   18.529   3.2857   19.026   4.7217   18.064   4.5750   47.786   6.0181   46.566   5.9839 1.219894 8.486780 
1 1 1    6    2   18 o  204.117   4.1199  343.793   13.196  361.175   22.445  334.612   16.313  207.549   6.5866  200.685   4.9508 6.863907 8.239799 
1 1 1    6    2   19 o   17.791   6.9286   1.7153   2.9137   0.0000   0.0000   1.7153   2.9137  ?   ?    17.791   6.9286      ?      ? 
1 1 1    6    2   20 o   73.113   5.2307   42.870   5.5558   39.931   6.4051   51.801   11.165   68.942   5.6585   77.283   8.7990 -8.340530 10.46141 
1 1 1    6    2   21 o   40.658   6.2734   13.882   3.6916   17.273   7.2303   12.686   4.2935   43.315   10.315   38.002   7.1434 5.312717 12.54670 
1 1 1    6    2   22 o   40.427   5.0869   14.236   3.2649   11.126   4.4684   17.798   4.7820   35.158   7.9297   45.697   6.3737 -10.53838 10.17370 
1 1 1    6    3    0 o  174.901   5.1112  250.170   14.368  240.669   18.364  265.166   23.071  170.764   6.5500  179.037   7.8483 -8.272842 10.22246 
1 1 1    6    3    1 o  193.704   8.3850  274.740   15.008  363.154   54.158  267.385   15.620  207.231   15.917  180.176   5.2801 27.05521 16.77006 
1 1 1    6    3    2 o  101.729   9.4515   88.896   13.887   82.823   26.500   91.196   16.306   98.689   16.354  104.769   9.4792 -6.079437 18.90298 
1 1 1    6    3    3 o  279.524   7.6326  624.235   29.872  602.235   33.983  699.003   62.650  269.985   7.6663  289.063   13.201 -19.07779 15.26519 
1 1 1    6    3    4 o  191.428   10.750  303.707   33.786   0.0000   0.0000  303.707   33.786  ?   ?   191.428   10.750      ?      ? 
1 1 1    6    3    5 o  151.088   8.2960  175.284   14.518  169.790   15.603  210.724   39.626  143.542   6.6203  158.634   15.214 -15.09198 16.59192 
1 1 1    6    3    6 o  177.433   9.3559  215.740   12.813  210.424   13.141  318.204   57.695  159.975   5.0032  194.892   18.031 -34.91689 18.71181 
1 1 1    6    3    7 o  180.406   6.3824  267.945   18.828  303.973   27.405  235.740   25.910  191.894   8.6983  168.918   9.3424 22.97568 12.76479 
1 1 1    6    3    8 o   34.140   10.439   6.2859   4.4881   7.3042   4.5159 -75.6767   40.516   29.523   8.7157   38.756   18.972 -9.232841 20.87831 
1 1 1    6    3    9 o   96.534   4.5445   76.157   6.6215   78.332   12.103   75.228   7.9104   97.445   7.5646   95.624   5.0384 1.821396 9.088993 
1 1 1    6    3   10 o  245.039   4.5993  495.426   17.439  493.305   30.183  496.489   21.366  244.481   7.5193  245.598   5.2985 -1.116913 9.198576 
1 1 1    6    3   11 o  228.547   5.5316  424.835   16.555  443.792   37.508  420.248   18.449  231.170   9.8821  225.924   4.9737 5.246414 11.06315 
1 1 1    6    3   12 o  250.899   5.9468  513.810   20.826  538.029   43.206  506.480   23.770  254.028   10.359  247.771   5.8431 6.257202 11.89351 
1 1 1    6    3   13 o  105.879   5.5268   80.827   6.8433  111.675   19.034   76.247   7.3337  115.574   10.031   96.184   4.6439 19.39015 11.05350 
1 1 1    6    3   14 o   19.614   8.1254   0.8595   4.2807   0.8595   4.2807   0.0000   0.0000   19.614   8.1254  ?   ?       ?      ? 
1 1 1    6    3   15 o  180.237   4.8525  268.332   12.937  272.594   24.373  266.661   15.266  180.806   8.2103  179.669   5.1749 1.137650 9.705045 
1 1 1    6    3   16 o  106.303   4.6813   92.950   7.4125   97.371   13.898   91.193   8.7628  107.703   7.8596  104.903   5.0877 2.799950 9.362552 
1 1 1    6    3   17 o   89.257   3.7792   66.151   5.5305   67.580   8.0730   64.886   7.5918   90.142   5.4547   88.373   5.2323 1.769386 7.558463 
1 1 1    6    3   18 f  188.261   4.0381  291.137   11.866  310.578   20.485  281.320   14.557  192.478   6.4821  184.044   4.8174 8.434433 8.076160 
1 1 1    6    3   19 o   48.093   4.2615   19.391   3.3647   19.069   4.7574   19.713   4.7593   47.686   6.0762   48.500   5.9767 -0.8141251 8.522978 
1 1 1    6    3   20 o   42.288   4.7333   15.198   3.1724   12.225   4.2786   18.830   4.7280   37.312   7.2454   47.264   6.0926 -9.952160 9.466551 
1 1 1    6    3   21 o   97.022   5.4083   79.092   8.6153   0.0000   0.0000   79.092   8.6153  ?   ?    97.022   5.4083      ?      ? 
1 1 1    6    3   22 o   29.056   6.6132   7.2062   3.3651   6.7571   4.0117   8.2725   6.1812   27.511   8.2369   30.601   10.349 -3.090147 13.22647 
1 1 1    6    4    0 o   53.464   10.290   28.482   9.8765  -0.7658   22.077   35.800   11.043   41.352   17.842   65.576   10.257 -24.22313 20.58053 
1 1 1    6    4    1 o   79.376   11.243   58.624   12.529   45.633   24.495   63.227   14.581   71.586   20.045   87.166   10.188 -15.57976 22.48561 
1 1 1    6    4    2 o  228.159   6.2522  429.035   23.421   0.0000   0.0000  429.035   23.421  ?   ?   228.159   6.2522      ?      ? 
1 1 1    6    4    3 o  446.193   9.0346  1651.86   64.847  1633.86   83.530  1679.16  102.878  443.720   11.466  448.666   13.966 -4.946655 18.06919 
1 1 1    6    4    4 o   61.809   12.358   23.837   15.225  -0.9059   19.484   62.634   24.398   39.067   16.809   84.552   18.120 -45.48507 24.71585 
1 1 1    6    4    5 o   27.750   8.9708   2.6953   3.1523   3.2304   3.1774 -30.6426   25.080   21.116   7.4088   34.385   16.340 -13.26894 17.94151 
1 1 1    6    4    6 o  168.801   8.1101  226.284   18.074  219.939   20.120  252.816   41.142  163.361   7.5013  174.240   14.381 -10.87872 16.22022 
1 1 1    6    4    7 o  292.284   10.477  633.860   36.166  831.086   98.210  602.918   38.900  314.279   19.033  270.289   8.7657 43.98987 20.95436 
1 1 1    6    4    8 o   49.542   11.696   19.371   6.1101   20.294   6.1961 -13.1904   36.798   49.605   7.6077   49.479   22.120 0.1261559 23.39128 
1 1 1    6    4    9 o  166.779   4.1442  229.386   11.321  222.618   16.440  235.491   15.613  164.416   6.0901  169.142   5.6222 -4.725983 8.288457 
1 1 1    6    4   10 o  194.951   5.3570  312.924   17.147   0.0000   0.0000  312.924   17.147  ?   ?   194.951   5.3570      ?      ? 
1 1 1    6    4   11 o   74.989   5.0519   41.415   5.1788   55.897   11.696   37.883   5.7759   82.153   8.6708   67.824   5.1868 14.32961 10.10372 
1 1 1    6    4   12 o  107.225   5.4521   94.946   9.5340   98.855   14.458   91.937   12.682  109.117   8.0698  105.333   7.3333 3.783981 10.90412 
1 1 1    6    4   13 o  134.875   4.5008  150.111   9.2421  151.373   16.543  149.538   11.143  135.100   7.4580  134.650   5.0404 0.4497833 9.001511 
1 1 1    6    4   14 o  107.077   5.6636   91.670   9.3708  106.416   16.804   85.016   11.289  112.881   9.0671  101.274   6.7892 11.60680 11.32717 
1 1 1    6    4   15 o   61.464   5.0195   30.470   4.5765   33.832   8.7585   29.207   5.3675   63.544   8.3949   59.384   5.5051 4.160309 10.03892 
1 1 1    6    4   16 o   70.720   5.4465   41.580   6.3241   0.0000   0.0000   41.580   6.3241  ?   ?    70.720   5.4465      ?      ? 
1 1 1    6    4   17 o  187.702   5.1247  292.032   12.889  305.436   28.207  288.495   14.490  188.992   9.0903  186.412   4.7344 2.579987 10.24932 
1 1 1    6    4   18 o  118.169   4.4055  117.776   8.3385  120.104   10.745  114.251   13.221  119.942   5.4563  116.395   6.9182 3.547256 8.810962 
1 1 1    6    4   19 o  105.380   4.7963   92.603   7.5548   90.996   8.9619   96.550   14.044  104.408   5.2279  106.351   8.0428 -1.943016 9.592612 
1 1 1    6    4   20 o   55.470   4.1883   25.710   3.7983   22.875   5.1359   29.132   5.6432   52.102   6.0038   58.839   5.8415 -6.736965 8.376621 
1 1 1    6    4   21 f   78.723   4.8555   51.920   5.7908   56.090   10.590   50.141   6.9164   80.334   8.0287   77.111   5.4629 3.222618 9.711031 
1 1 1    6    5    0 o   51.866   9.9807   23.862   9.1542   13.163   14.092   31.673   12.041   43.116   15.552   60.616   12.513 -17.50043 19.96146 
1 1 1    6    5    1 o   29.288   8.7699  -2.4751   8.1484 -21.6303   14.303   6.7287   9.9146   24.706   11.899   33.869   12.886 -9.162260 17.53971 
1 1 1    6    5    2 o   96.757   8.6219   75.636   12.548   45.863   16.197  120.323   19.843   72.961   14.030  120.553   10.025 -47.59149 17.24388 
1 1 1    6    5    3 o   48.729   16.470   18.727   15.657   0.0000   0.0000   18.727   15.657  ?   ?    48.729   16.470      ?      ? 
1 1 1    6    5    4 o  138.417   6.5294  159.721   14.131  163.238   17.600  153.342   23.705  140.717   7.6178  136.118   10.607 4.599152 13.05890 
1 1 1    6    5    5 o   87.406   9.7607   60.012   8.8374   58.616   9.3852   70.940   26.253   84.374   6.7747   90.438   18.308 -6.063599 19.52148 
1 1 1    6    5    6 f  276.055   8.1645  595.771   23.565  585.648   24.951  679.335   71.690  266.789   5.6962  285.320   15.303 -18.53101 16.32910 
1 1 1    6    5    7 o  351.898   8.8799  1022.97   51.305   0.0000   0.0000  1022.97   51.305  ?   ?   351.898   8.8799      ?      ? 
1 1 1    6    5    8 o  122.080   5.3410  122.989   10.693  124.068   14.811  121.814   15.455  122.655   7.3545  121.505   7.7470 1.149918 10.68198 
1 1 1    6    5    9 o  367.434   8.9586  1111.46   52.310  1173.34   86.505  1075.79   65.678  374.815   14.057  360.052   11.110 14.76288 17.91726 
1 1 1    6    5   10 o  161.555   4.7795  214.799   12.678   0.0000   0.0000  214.799   12.678  ?   ?   161.555   4.7795      ?      ? 
1 1 1    6    5   11 o  168.377   5.6076  219.825   9.9219  254.120   30.127  215.652   10.508  174.823   10.496  161.930   3.9524 12.89290 11.21525 
1 1 1    6    5   12 o  143.335   7.5202  170.463   17.698  170.463   17.698   0.0000   0.0000  143.335   7.5202  ?   ?       ?      ? 
1 1 1    6    5   13 o  174.664   3.5601  252.628   10.169  240.999   14.848  262.899   13.954  170.816   5.2943  178.513   4.7611 -7.696350 7.120232 
1 1 1    6    5   14 o  147.562   4.8260  178.939   10.321  184.670   20.167  176.906   12.013  148.767   8.2564  146.357   4.9991 2.410110 9.651946 
1 1 1    6    5   15 o   90.326   4.6127   67.897   6.2415   68.063   11.468   67.827   7.4399   90.140   7.7488   90.512   5.0063 -0.3719254 9.225371 
1 1 1    6    5   16 o  169.256   5.4234  232.453   10.784  257.078   28.234  228.247   11.669  172.559   9.9655  165.953   4.2825 6.605377 10.84672 
1 1 1    6    5   17 o  103.497   5.1707   85.176   7.1923  100.052   16.107   81.471   8.0381  108.023   9.0815   98.970   4.9467 9.053284 10.34135 
1 1 1    6    5   18 o   89.082   5.5090   67.616   8.0532   65.522   11.168   69.885   11.624   87.660   7.7594   90.504   7.8224 -2.844101 11.01806 
1 1 1    6    5   19 o  121.050   4.6419  123.822   8.5943  123.952   15.184  123.761   10.425  120.454   7.6776  121.646   5.2196 -1.191399 9.283844 
1 1 1    6    5   20 o   74.400   4.0018   46.590   4.8826   47.190   7.0974   46.050   6.7274   74.814   5.7779   73.985   5.5382 0.8296432 8.003530 
1 1 1    6    5   21 o   74.809   3.9921   47.171   4.9013   47.554   7.0460   46.812   6.8223   75.079   5.7159   74.540   5.5745 0.5397186 7.984169 
1 1 1    6    6    0 o   53.871   15.640   24.884   14.650   24.884   14.650   0.0000   0.0000   53.871   15.640  ?   ?       ?      ? 
1 1 1    6    6    1 o  313.746   5.3431  813.245   27.256  819.720   36.197  804.767   41.422  315.305   6.9920  312.188   8.0812 3.117310 10.68612 
1 1 1    6    6    2 o   25.734   8.4200 -14.6815   9.2802 -46.6612   17.102  -1.3351   11.048   22.371   11.186   29.098   12.588 -6.726410 16.83999 
1 1 1    6    6    3 o  224.940   7.3970  408.489   22.458  435.948   49.100  401.224   25.255  229.158   13.050  220.721   6.9689 8.437134 14.79401 
1 1 1    6    6    4 f  314.213   6.3443  804.556   28.220  794.643   32.428  835.492   57.286  310.699   6.3568  317.727   10.981 -7.028290 12.68851 
1 1 1    6    6    5 o  121.002   9.6367  121.309   19.108  112.829   26.113  131.083   28.033  116.464   13.656  125.539   13.601 -9.074821 19.27341 
1 1 1    6    6    6 o  108.986   7.8989   97.981   14.134   97.981   14.134   0.0000   0.0000  108.986   7.8989  ?   ?       ?      ? 
1 1 1    6    6    7 o  219.124   10.133  309.327   20.674  292.917   21.439  527.056   78.093  188.526   6.9263  249.722   19.047 -61.19565 20.26689 
1 1 1    6    6    8 f  124.788   8.8667  128.677   18.167  128.677   18.167   0.0000   0.0000  124.788   8.8667  ?   ?       ?      ? 
1 1 1    6    6    9 o  283.720   8.7372  665.994   40.700   0.0000   0.0000  665.994   40.700  ?   ?   283.720   8.7372      ?      ? 
1 1 1    6    6   10 o   78.129   4.6403   46.004   5.6840   33.292   6.9833   70.959   9.7843   63.513   6.6966   92.745   6.4254 -29.23192 9.280662 
1 1 1    6    6   11 o  121.792   5.4294  106.515   6.3555  144.772   22.136  103.078   6.6348  131.651   10.241  111.933   3.6102 19.71820 10.85881 
1 1 1    6    6   12 o  198.693   7.7321  327.618   25.224  327.618   25.224   0.0000   0.0000  198.693   7.7321  ?   ?       ?      ? 
1 1 1    6    6   13 o  148.261   7.5599  182.578   18.403  182.578   18.403   0.0000   0.0000  148.261   7.5599  ?   ?       ?      ? 
1 1 1    6    6   14 o  210.919   4.7189  369.315   15.544  367.827   26.382  370.107   19.239  210.259   7.6422  211.580   5.5381 -1.321243 9.437876 
1 1 1    6    6   15 o   30.474   7.0549   8.0617   3.4602   0.0000   0.0000   8.0617   3.4602  ?   ?    30.474   7.0549      ?      ? 
1 1 1    6    6   16 o  183.128   5.5526  272.070   11.915  297.358   31.246  267.768   12.888  186.357   10.212  179.898   4.3634 6.458344 11.10524 
1 1 1    6    6   17 o   68.977   4.8417   41.156   5.3024   30.862   7.7618   50.164   7.2606   60.404   7.8263   77.549   5.7024 -17.14453 9.683412 
1 1 1    6    6   18 o  161.559   4.0782  213.533   10.289  202.731   12.586  235.295   17.863  155.990   4.9141  167.129   6.5099 -11.13905 8.156381 
1 1 1    6    6   19 o  104.442   4.9367   90.592   7.2911   97.242   14.865   88.485   8.3667  105.998   8.5412  102.886   4.9529 3.112717 9.873388 
1 1 1    6    6   20 o  114.413   5.3336  110.090   10.019   0.0000   0.0000  110.090   10.019  ?   ?   114.413   5.3336      ?      ? 
1 1 1    6    6   21 o   77.213   5.3927   48.411   5.8527   56.539   12.263   46.013   6.6602   80.399   9.2897   74.028   5.4796 6.370934 10.78543 
1 1 1    6    7    0 o  308.755   6.2754  789.297   31.671  752.876   46.371  821.144   43.361  301.968   9.3528  315.542   8.3696 -13.57358 12.55090 
1 1 1    6    7    1 o   98.211   6.2602   74.285   8.5398   70.080   9.6352   89.690   18.441   92.276   6.3596  104.145   10.785 -11.86826 12.52040 
1 1 1    6    7    2 o  423.748   8.1912  1480.46   54.325  1465.55   67.188  1508.59   92.321  421.226   9.7149  426.269   13.191 -5.043091 16.38239 
1 1 1    6    7    3 o  257.378   7.9684  513.616   25.233  496.801   27.484  603.848   63.666  245.583   6.8161  269.173   14.406 -23.59019 15.93690 
1 1 1    6    7    4 o   38.919   9.3174   2.0752   3.0315   1.2210   3.0757   31.148   17.943   17.587   7.0341   60.251   17.256 -42.66440 18.63484 
1 1 1    6    7    6 o   92.254   5.0812   70.204   7.6775   69.521   11.229   70.803   10.521   91.818   7.4487   92.690   6.9131 -0.8715210 10.16239 
1 1 1    6    7    7 o  171.909   13.983  246.605   39.467   0.0000   0.0000  246.605   39.467  ?   ?   171.909   13.983      ?      ? 
1 1 1    6    7    8 o  193.282   8.4068  308.881   26.678   0.0000   0.0000  308.881   26.678  ?   ?   193.282   8.4068      ?      ? 
1 1 1    6    7    9 o   60.840   12.160   37.533   8.5319  -6.9124   38.745   39.798   8.7466   52.297   23.075   69.382   7.6781 -17.08577 24.31899 
1 1 1    6    7   10 o   83.989   5.5025   56.150   7.3143   66.678   12.475   50.635   9.0289   89.697   8.4711   78.281   7.0250 11.41673 11.00496 
1 1 1    6    7   11 o   49.461   5.1304   17.441   3.6634   26.668   7.7479   14.785   4.1575   56.627   8.3333   42.296   5.9868 14.33189 10.26088 
1 1 1    6    7   12 o   57.362   5.7881   27.251   5.4263   23.856   7.4000   31.201   7.9807   53.494   8.4254   61.230   7.9385 -7.735882 11.57614 
1 1 1    6    7   13 o  180.932   7.6874  272.535   22.837  272.535   22.837   0.0000   0.0000  180.932   7.6874  ?   ?       ?      ? 
1 1 1    6    7   14 o  126.908   4.5694  131.158   7.8203  139.151   17.070  129.035   8.7978  128.821   8.0708  124.995   4.2869 3.826828 9.138721 
1 1 1    6    7   15 o   73.723   5.1834   42.722   5.3292   51.905   11.420   40.166   6.0254   77.981   8.9198   69.466   5.2830 8.515068 10.36687 
1 1 1    6    7   16 o  106.932   4.6961   95.882   7.6271   96.346   13.672   95.673   9.1900  106.664   7.8071  107.201   5.2213 -0.5368729 9.392158 
1 1 1    6    7   17 o  150.526   4.7624  190.102   10.706  192.530   19.793  189.098   12.728  150.414   8.0149  150.639   5.1462 -0.2251434 9.524764 
1 1 1    6    7   18 o   90.281   5.7067   66.703   8.0140   78.506   14.190   61.176   9.7109   95.465   9.0531   85.097   6.9504 10.36819 11.41345 
1 1 1    6    7   19 o   68.466   5.4221   35.433   5.0619   49.165   11.481   32.119   5.6397   75.068   9.3149   61.864   5.5524 13.20364 10.84420 
1 1 1    6    7   20 o   30.090   6.6984   7.0124   3.2141   10.324   6.8432   6.0751   3.6406   33.866   10.864   26.314   7.8395 7.552423 13.39680 
1 1 1    6    7   21 o   95.381   5.0493   78.671   7.2623   77.888   13.084   79.019   8.7306   94.099   8.4688   96.663   5.5011 -2.563232 10.09866 
1 1 1    6    8    0 o  121.987   5.4013  123.347   10.383  125.101   13.026  120.290   17.195  123.258   6.4365  120.716   8.6757 2.542938 10.80261 
1 1 1    6    8    1 o  197.168   4.5945  316.583   13.731  311.106   16.438  329.228   24.976  194.487   5.1477  199.848   7.6117 -5.361343 9.188977 
1 1 1    6    8    2 o   60.344   8.4606   36.268   8.3228   54.308   10.783   9.6839   13.090   81.152   8.0929   39.535   14.860 41.61708 16.92118 
1 1 1    6    8    3 o  230.497   7.5783  438.042   28.680  438.042   28.680   0.0000   0.0000  230.497   7.5783  ?   ?       ?      ? 
1 1 1    6    8    4 o   82.556   7.8987   50.178   7.3589   48.030   7.8502   65.742   21.132   76.369   6.2607   88.742   14.504 -12.37228 15.79737 
1 1 1    6    8    5 o  108.108   4.8079   96.577   8.3644   94.989   13.153   97.654   10.839  107.318   7.4645  108.899   6.0619 -1.581268 9.615886 
1 1 1    6    8    6 o  198.134   5.8406  323.194   19.000   0.0000   0.0000  323.194   19.000  ?   ?   198.134   5.8406      ?      ? 
1 1 1    6    8    7 f  165.796   13.601  229.890   37.023   0.0000   0.0000  229.890   37.023  ?   ?   165.796   13.601      ?      ? 
1 1 1    6    8    8 f   77.910   5.2543   48.164   6.5619   41.425   8.2567   59.717   10.811   70.828   7.1001   84.992   7.7473 -14.16392 10.50869 
1 1 1    6    8    9 o  166.946   9.6381  243.672   23.812  209.372   42.714  259.137   28.682  157.223   16.547  176.670   9.8880 -19.44647 19.27627 
1 1 1    6    8   11 o  139.477   5.3288  154.543   9.7032  172.970   22.422  150.297   10.763  143.945   9.4872  135.009   4.8556 8.935425 10.65758 
1 1 1    6    8   12 o  330.732   10.330  917.641   56.092  917.641   56.092   0.0000   0.0000  330.732   10.330  ?   ?       ?      ? 
1 1 1    6    8   13 o  109.411   4.8352   98.808   8.0359  100.910   14.482   97.873   9.6593  110.018   8.0175  108.804   5.4070 1.213333 9.670418 
1 1 1    6    8   14 o   95.451   5.2456   69.412   6.4614   87.908   15.557   65.556   7.1030  101.916   9.2968   88.986   4.8616 12.92969 10.49127 
1 1 1    6    8   15 o  113.631   4.7953  105.953   7.7938  112.269   15.619  103.859   8.9934  115.336   8.2480  111.926   4.8939 3.409019 9.590624 
1 1 1    6    8   16 o   92.745   4.6344   72.992   6.7372   69.268   11.184   75.113   8.4405   90.549   7.5228   94.941   5.4147 -4.392197 9.268834 
1 1 1    6    8   17 o   88.264   4.7402   66.534   6.4959   63.485   11.007   68.164   8.0464   86.264   7.7717   90.263   5.4294 -3.998497 9.480422 
1 1 1    6    8   18 o   97.268   4.5207   80.960   7.1046   72.777   10.690   87.435   9.5086   92.515   7.0374  102.021   5.6766 -9.506676 9.041490 
1 1 1    6    8   19 o   75.372   5.8794   49.394   7.2670   48.397   10.463   50.323   10.100   74.516   8.5523   76.227   8.0702 -1.711052 11.75886 
1 1 1    6    8   20 o   63.359   5.4657   35.809   5.1592   31.353   9.1550   37.883   6.2453   59.676   9.3438   67.041   5.6737 -7.365761 10.93147 
1 1 1    6    9    0 o  315.915   8.7262  789.092   32.551  772.159   35.202  888.968   85.493  306.087   7.0046  325.743   15.985 -19.65656 17.45244 
1 1 1    6    9    1 o  221.329   5.9200  395.471   16.186  390.933   17.730  418.185   39.666  218.005   4.9533  224.652   10.754 -6.646866 11.84004 
1 1 1    6    9    2 o  222.996   4.9955  403.489   17.054  392.691   20.545  427.419   30.583  218.424   5.7287  227.567   8.1854 -9.142807 9.990904 
1 1 1    6    9    3 o  141.292   6.7557  157.822   13.801  150.288   15.910  180.722   27.737  135.014   7.1770  147.569   11.448 -12.55527 13.51145 
1 1 1    6    9    4 o  357.650   9.5772  1058.34   56.239   0.0000   0.0000  1058.34   56.239  ?   ?   357.650   9.5772      ?      ? 
1 1 1    6    9    5 o  195.125   4.6006  309.199   13.678  325.780   24.716  301.879   16.423  198.714   7.5757  191.535   5.2222 7.178925 9.201198 
1 1 1    6    9    6 o   50.713   8.0026   21.251   6.6633   21.251   6.6633   0.0000   0.0000   50.713   8.0026  ?   ?       ?      ? 
1 1 1    6    9    7 o  176.524   7.4564  257.513   21.611   0.0000   0.0000  257.513   21.611  ?   ?   176.524   7.4564      ?      ? 
1 1 1    6    9    8 o   84.292   6.8168   58.644   9.4341   0.0000   0.0000   58.644   9.4341  ?   ?    84.292   6.8168      ?      ? 
1 1 1    6    9    9 o   86.561   5.2332   57.896   6.9946   74.828   12.770   50.638   8.3603   94.887   8.1965   78.235   6.5086 16.65254 10.46634 
1 1 1    6    9   10 o  192.593   6.6133  308.274   20.366  314.173   32.879  304.601   25.941  193.748   10.336  191.438   8.2533 2.309891 13.22667 
1 1 1    6    9   11 f   14.213   4.4354  -2.1859   2.3216 -10.1309   4.3019   1.0789   2.7577   11.845   5.8707   16.580   6.6502 -4.734464 8.870727 
1 1 1    6    9   12 o   78.245   15.616   9.5884   5.7462   8.2012   5.7729  158.557   59.823   31.456   9.9660  125.034   29.600 -93.57809 31.23243 
1 1 1    6    9   13 o   50.559   5.5191   21.713   4.0010   21.813   7.5093   21.673   4.7279   50.016   9.4915   51.103   5.6349 -1.087181 11.03818 
1 1 1    6    9   14 o   39.436   6.1168   13.019   3.9606   0.0000   0.0000   13.019   3.9606  ?   ?    39.436   6.1168      ?      ? 
1 1 1    6    9   15 o   85.414   5.2138   56.446   5.9396   70.952   13.642   53.053   6.5979   90.974   9.1330   79.854   5.0323 11.11977 10.42762 
1 1 1    6    9   16 o   51.517   5.6817   22.662   4.1688   23.488   7.9533   22.348   4.8951   51.353   9.7902   51.682   5.7688 -0.3284569 11.36338 
1 1 1    6    9   17 o   65.094   5.8147   36.256   6.1901   35.267   9.0855   37.112   8.4565   64.138   8.6277   66.051   7.7978 -1.913483 11.62940 
1 1 1    6    9   18 o   53.207   6.0864   27.116   4.6806   18.143   7.7193   32.333   5.8862   44.399   10.712   62.016   5.7809 -17.61680 12.17277 
1 1 1    6    9   19 o   61.305   8.2932   32.513   8.3474   0.0000   0.0000   32.513   8.3474  ?   ?    61.305   8.2932      ?      ? 
1 1 1    6    9   20 o   93.210   5.3811   70.485   6.6011   83.171   15.153   67.513   7.3335   96.738   9.5405   89.682   4.9804 7.055710 10.76224 
1 1 1    6   10    0 o  192.828   7.6119  258.705   12.864  250.737   13.307  372.283   50.241  174.603   4.6420  211.052   14.499 -36.44858 15.22376 
1 1 1    6   10    1 o  107.127   6.1346   87.141   7.5831   84.270   8.1389  106.032   20.878  101.213   4.8977  113.041   11.249 -11.82723 12.26911 
1 1 1    6   10    2 o  302.238   7.8444  732.649   33.323  710.354   38.011  806.664   69.258  293.396   7.8908  311.081   13.560 -17.68536 15.68876 
1 1 1    6   10    3 o  135.798   6.5710  151.472   13.589  149.672   16.356  155.483   24.418  134.696   7.3958  136.901   10.863 -2.204437 13.14203 
1 1 1    6   10    4 o  351.699   7.3656  993.913   40.819  917.547   50.235  1142.33   70.033  332.879   9.1913  370.519   11.512 -37.64011 14.73118 
1 1 1    6   10    5 f  131.547   6.7106  142.755   14.494  142.755   14.494   0.0000   0.0000  131.547   6.7106  ?   ?       ?      ? 
1 1 1    6   10    6 o  427.108   13.390  1529.27   93.897   0.0000   0.0000  1529.27   93.897  ?   ?   427.108   13.390      ?      ? 
1 1 1    6   10    7 o   95.112   4.6450   74.693   7.2168   74.719   10.761   74.671   9.7289   95.099   6.8920   95.124   6.2293 -0.2441406E-01 9.289975 
1 1 1    6   10    8 o  281.377   8.0448  657.904   37.166   0.0000   0.0000  657.904   37.166  ?   ?   281.377   8.0448      ?      ? 
1 1 1    6   10    9 o  230.836   7.8552  442.370   29.772   0.0000   0.0000  442.370   29.772  ?   ?   230.836   7.8552      ?      ? 
1 1 1    6   10   10 o   50.110   6.0676   21.267   4.8709   21.070   7.1455   21.438   6.6573   49.468   9.1342   50.751   7.9894 -1.282990 12.13525 
1 1 1    6   10   11 o  106.656   6.8937   94.441   12.072   0.0000   0.0000   94.441   12.072  ?   ?   106.656   6.8937      ?      ? 
1 1 1    6   10   12 o  116.387   5.3314  112.191   9.9163  118.138   16.150  108.591   12.564  118.613   8.2927  114.162   6.7028 4.450211 10.66287 
1 1 1    6   10   13 o   93.243   5.1518   67.865   6.4031   82.414   14.621   64.413   7.1225   98.389   9.0509   88.098   4.9241 10.29144 10.30365 
1 1 1    6   10   14 o  183.039   4.9769  278.073   12.560  287.610   26.372  275.275   14.284  183.928   8.7329  182.150   4.7762 1.778671 9.953733 
1 1 1    6   10   15 o   79.567   4.9174   52.463   5.7121   54.870   11.049   51.586   6.6732   80.379   8.3720   78.756   5.1608 1.623581 9.834785 
1 1 1    6   10   16 o   38.302   6.1414   12.324   3.8621   0.0000   0.0000   12.324   3.8621  ?   ?    38.302   6.1414      ?      ? 
1 1 1    6   10   17 o   25.577   6.4910   3.6214   3.2863   8.8305   6.1865   1.5737   3.8788   31.772   10.342   19.382   7.8471 12.38993 12.98190 
1 1 1    6   10   18 o   95.171   4.6573   78.227   7.1126   70.764   10.956   83.662   9.3507   90.772   7.3515   99.570   5.7198 -8.797371 9.314528 
1 1 1    6   10   19 o   25.090   6.2777   3.6234   4.0170  -6.4583   6.7495   9.1531   4.9987   18.345   8.6453   31.835   9.1048 -13.49050 12.55543 
1 1 1    6   11    0 o  162.331   6.6805  206.437   14.117  199.299   15.619  238.280   32.989  155.513   6.1171  169.148   11.878 -13.63547 13.36098 
1 1 1    6   11    1 o  146.194   5.3254  178.081   11.757  180.657   14.147  172.331   21.136  148.089   5.8184  144.300   8.9210 3.788956 10.65078 
1 1 1    6   11    2 o  190.328   5.4808  299.161   17.039  298.320   22.950  300.193   25.436  190.090   7.3533  190.566   8.1294 -0.4762115 10.96167 
1 1 1    6   11    3 o  138.176   3.3309  155.686   7.1549  161.630   12.394  152.714   8.7624  140.081   5.3889  136.270   3.9164 3.810822 6.661739 
1 1 1    6   11    4 o  133.549   7.0490  147.278   15.456  147.278   15.456   0.0000   0.0000  133.549   7.0490  ?   ?       ?      ? 
1 1 1    6   11    5 o  174.479   4.6845  250.431   12.077  252.997   22.782  249.428   14.243  174.904   7.9334  174.054   4.9839 0.8503113 9.368959 
1 1 1    6   11    6 o  127.493   13.493  137.538   28.244   0.0000   0.0000  137.538   28.244  ?   ?   127.493   13.493      ?      ? 
1 1 1    6   11    7 f   88.899   7.0438   65.479   10.281   0.0000   0.0000   65.479   10.281  ?   ?    88.899   7.0438      ?      ? 
1 1 1    6   11    8 o  202.176   7.1133  308.241   21.631  264.209   25.232  430.331   42.015  178.140   8.6270  226.212   11.312 -48.07202 14.22654 
1 1 1    6   11    9 o  190.295   5.5836  295.491   15.369  313.161   30.307  289.373   17.833  193.495   9.5396  187.095   5.8052 6.400009 11.16712 
1 1 1    6   11   10 o  175.805   9.0374  258.638   26.086  258.638   26.086   0.0000   0.0000  175.805   9.0374  ?   ?       ?      ? 
1 1 1    6   11   11 o   67.569   8.1632   38.300   9.0562   38.300   9.0562   0.0000   0.0000   67.569   8.1632  ?   ?       ?      ? 
1 1 1    6   11   12 o  109.991   7.6838  101.642   13.876  101.642   13.876   0.0000   0.0000  109.991   7.6838  ?   ?       ?      ? 
1 1 1    6   11   13 o   40.596   6.7715   14.850   4.5174   10.449   6.5640   18.810   6.2265   34.688   10.570   46.505   8.4665 -11.81769 13.54307 
1 1 1    6   11   14 o   66.428   5.5986   36.535   5.9279   40.952   9.8333   34.013   7.4297   69.311   8.6409   63.545   7.1212 5.766468 11.19713 
1 1 1    6   11   15 o   21.340   5.9840   1.1340   3.0856   5.2067   5.3231  -0.9270   3.7868   26.332   9.5494   16.349   7.2138 9.982624 11.96793 
1 1 1    6   11   16 o  124.536   4.9260  127.287   8.0179  138.461   18.291  124.630   8.9207  126.658   8.7956  122.415   4.4384 4.242989 9.852010 
1 1 1    6   11   17 o   80.280   5.0919   54.825   6.0293   55.151   11.337   54.696   7.1197   79.789   8.6536   80.771   5.3687 -0.9814224 10.18373 
1 1 1    6   11   18 o   59.819   5.8597   30.212   5.7552   0.0000   0.0000   30.212   5.7552  ?   ?    59.819   5.8597      ?      ? 
1 1 1    6   11   19 o   57.863   5.8710   26.508   4.7010   34.968   10.308   24.286   5.2823   62.266   10.083   53.460   6.0180 8.806580 11.74205 
1 1 1    6   12    0 o  166.008   5.8753  226.382   14.289  224.411   16.745  231.660   27.406  164.977   6.1820  167.038   9.9929 -2.060287 11.75054 
1 1 1    6   12    1 o  101.519   6.7346   88.835   10.725  100.846   13.923   71.301   16.821  110.473   7.6759   92.566   11.068 17.90713 13.46929 
1 1 1    6   12    2 o  172.959   7.5305  247.346   20.506  253.871   34.447  243.765   25.520  174.408   12.029  171.510   9.0625 2.898148 15.06107 
1 1 1    6   12    3 o  179.937   4.5643  256.410   12.562  238.953   14.998  297.439   22.993  170.261   5.3651  189.613   7.3855 -19.35187 9.128532 
1 1 1    6   12    4 o   35.135   5.7210   9.7398   3.5705   3.5749   4.7423   17.808   5.4251   23.901   8.9522   46.368   7.1260 -22.46729 11.44209 
1 1 1    6   12    5 o   71.668   7.7996   42.648   9.1777   42.648   9.1777   0.0000   0.0000   71.668   7.7996  ?   ?       ?      ? 
1 1 1    6   12    6 o   64.778   5.3453   34.655   5.6727   32.238   7.7327   37.472   8.3474   62.343   7.5545   67.212   7.5642 -4.869026 10.69053 
1 1 1    6   12    7 o  110.357   5.3828  101.274   9.7523  100.683   13.861  101.854   13.724  110.027   7.6728  110.687   7.5516 -0.6604156 10.76556 
1 1 1    6   12    8 o  180.341   7.5502  270.199   22.356   0.0000   0.0000  270.199   22.356  ?   ?   180.341   7.5502      ?      ? 
1 1 1    6   12    9 o   60.625   5.7873   28.540   5.5322   38.754   9.6086   23.475   6.7662   68.137   8.5889   53.112   7.7591 15.02501 11.57465 
1 1 1    6   12   10 o  181.668   8.3462  277.297   24.895  277.297   24.895   0.0000   0.0000  181.668   8.3462  ?   ?       ?      ? 
1 1 1    6   12   11 o  102.437   14.335  118.573   17.040  126.659   18.597   76.261   42.541  122.088   9.2775   82.785   27.127 39.30375 28.67008 
1 1 1    6   12   12 o  133.236   5.1096  147.629   10.733  153.500   18.016  144.399   13.363  134.892   8.1345  131.580   6.1855 3.312134 10.21914 
1 1 1    6   12   13 o   33.420   6.7805   9.7108   3.5934   0.0000   0.0000   9.7108   3.5934  ?   ?    33.420   6.7805      ?      ? 
1 1 1    6   12   14 o   92.304   4.8225   70.544   6.2931   74.876   12.815   69.167   7.2241   93.482   8.3495   91.126   4.8284 2.355530 9.645063 
1 1 1    6   12   15 o   60.727   5.3381   32.635   4.8687   27.774   8.4681   35.036   5.9506   56.746   9.0890   64.709   5.6009 -7.963131 10.67612 
1 1 1    6   12   16 o   78.812   5.7847   50.124   6.9473   62.702   12.944   45.034   8.2338   84.793   9.2972   72.832   6.8856 11.96180 11.56934 
1 1 1    6   12   17 o   86.708   4.8984   64.449   6.3266   63.269   11.630   64.945   7.5398   85.440   8.2905   87.977   5.2197 -2.537766 9.796863 
1 1 1    6   12   18 o   32.535   7.6469   9.2906   4.6756   7.8391   8.1076   10.014   5.7232   31.718   11.740   33.353   9.8022 -1.635548 15.29376 
1 1 1    6   13    0 o  110.303   10.992  102.133   19.907  102.133   19.907   0.0000   0.0000  110.303   10.992  ?   ?       ?      ? 
1 1 1    6   13    1 o  218.173   5.7498  393.210   20.596  393.210   20.596   0.0000   0.0000  218.173   5.7498  ?   ?       ?      ? 
1 1 1    6   13    2 o  200.914   4.8842  321.992   14.172  360.571   28.388  309.184   16.356  208.239   8.3030  193.590   5.1460 14.64906 9.768329 
1 1 1    6   13    3 o   22.372   5.7598   3.4096   2.7306   3.1277   4.1507   3.6248   3.6257   22.372   8.3761   22.372   7.9083 -0.2098083E-04 11.51958 
1 1 1    6   13    4 o   85.523   6.3623   60.498   8.9338   0.0000   0.0000   60.498   8.9338  ?   ?    85.523   6.3623      ?      ? 
1 1 1    6   13    5 o   59.427   10.575   25.447   6.6950   24.223   7.0075   38.258   22.672   53.945   7.9117   64.909   19.615 -10.96384 21.15058 
1 1 1    6   13    7 o   33.103   6.1425   7.1903   3.5257   17.004   6.2888   2.6918   4.2578   44.325   8.9496   21.881   8.4157 22.44456 12.28495 
1 1 1    6   13    8 f   75.696   5.5916   46.985   6.8851   41.721   9.0239   54.318   10.651   70.731   7.7705   80.661   8.0425 -9.929695 11.18312 
1 1 1    6   13    9 o  134.189   5.2776  150.832   11.511  149.825   17.523  151.596   15.267  133.608   7.9882  134.770   6.8994 -1.162781 10.55530 
1 1 1    6   13   10 o   92.159   5.0433   70.925   7.5197   74.763   11.801   68.301   9.7569   94.073   7.6407   90.245   6.5849 3.828392 10.08668 
1 1 1    6   13   11 f  102.936   5.2057   85.627   8.2334   98.831   14.905   79.829   9.8772  108.067   8.4002   97.805   6.1508 10.26181 10.41133 
1 1 1    6   13   12 o   68.386   5.6291   39.348   6.2780   42.330   9.5631   37.090   8.3224   70.562   8.2544   66.210   7.6558 4.352097 11.25816 
1 1 1    6   13   13 o   36.623   6.7084   12.134   4.3736   5.8661   6.3152   17.910   6.0628   28.193   10.374   45.054   8.5079 -16.86118 13.41673 
1 1 1    6   13   14 o   30.699   5.6003   9.3655   3.2978  -0.1343   6.2189   13.082   3.8898   21.899   9.4593   39.499   5.9979 -17.60000 11.20062 
1 1 1    6   13   15 f   37.962   6.1709   14.164   3.6223   8.6464   6.7685   16.378   4.2880   31.819   10.829   44.106   5.9213 -12.28767 12.34188 
1 1 1    6   13   16 o   36.673   5.8945   14.574   3.9293   1.2706   7.0732   20.512   4.7255   24.088   10.239   49.259   5.8428 -25.17192 11.78905 
1 1 1    6   13   17 o   18.472   5.5373   1.0579   2.5647  -5.1594   6.5024   2.2033   2.7910   18.649   8.6903   18.295   6.8647 0.3541183 11.07454 
1 1 1    6   14    0 o  112.709   6.3426  109.716   11.309  126.669   14.969   87.176   17.261  123.508   7.3819  101.910   10.316 21.59859 12.68523 
1 1 1    6   14    1 o  134.522   11.158  152.651   24.644   0.0000   0.0000  152.651   24.644  ?   ?   134.522   11.158      ?      ? 
1 1 1    6   14    2 o  251.926   8.2365  492.444   23.650  476.132   25.346  602.229   65.754  239.719   6.4397  264.133   15.162 -24.41447 16.47299 
1 1 1    6   14    3 o  104.170   4.8545   89.880   8.2551   89.363   11.083   90.523   12.372  103.886   6.4975  104.454   7.2143 -0.5679398 9.708905 
1 1 1    6   14    4 o  139.150   5.4668  160.958   12.473  159.152   17.155  162.983   18.166  138.364   7.5515  139.935   7.9067 -1.571243 10.93352 
1 1 1    6   14    6 o  100.939   5.1802   84.146   8.4910   88.861   13.153   80.777   11.118  103.264   7.7579   98.614   6.8668 4.650513 10.36039 
1 1 1    6   14    7 o  143.568   13.230  208.746   24.871  149.634   46.718  232.124   29.380  122.254   24.131  164.882   10.853 -42.62778 26.45944 
1 1 1    6   14    8 o   64.711   8.0799   35.214   8.5846   35.214   8.5846   0.0000   0.0000   64.711   8.0799  ?   ?       ?      ? 
1 1 1    6   14    9 o   56.178   7.7672   26.667   7.1642   0.0000   0.0000   26.667   7.1642  ?   ?    56.178   7.7672      ?      ? 
1 1 1    6   14   10 o   98.188   11.882   91.841   11.836   92.189   12.634   89.341   33.829  104.568   7.3588   91.808   22.595 12.75993 23.76325 
1 1 1    6   14   12 o  108.852   15.912  159.695   17.522   93.784   58.073  166.296   18.379   78.232   30.795  139.471   8.0260 -61.23915 31.82411 
1 1 1    6   14   13 o  175.078   4.4318  258.408   12.491  253.168   19.571  262.010   16.226  173.158   6.8840  176.998   5.5835 -3.839554 8.863678 
1 1 1    6   14   14 o   57.296   5.6398   29.508   4.6300   26.028   8.3374   31.061   5.5674   53.768   9.8055   60.823   5.5750 -7.055065 11.27955 
1 1 1    6   14   15 o   98.623   5.3070   83.060   8.2848   86.397   13.753   81.160   10.380   99.576   8.4120   97.670   6.4726 1.905602 10.61400 
1 1 1    6   14   16 o   39.158   7.1241   14.887   4.7494   9.5626   7.4928   18.463   6.1405   32.978   11.388   45.337   8.5630 -12.35932 14.24824 
1 1 1    6   15    0 o   83.918   7.7471   56.156   7.9782   54.542   8.6997   64.697   20.008   81.095   6.5339   86.741   14.049 -5.646255 15.49412 
1 1 1    6   15    1 o  146.010   8.0315  148.987   8.2335  219.096   40.687  145.993   8.4075  158.895   15.596  133.125   3.8465 25.77010 16.06298 
1 1 1    6   15    2 o  200.555   6.7420  333.620   22.200  333.620   22.200   0.0000   0.0000  200.555   6.7420  ?   ?       ?      ? 
1 1 1    6   15    3 o  180.066   4.8108  264.924   13.161  280.751   23.920  258.053   15.761  183.487   7.9400  176.645   5.4343 6.842209 9.621600 
1 1 1    6   15    4 o  151.327   4.8642  185.559   10.302  201.148   21.448  180.884   11.746  154.771   8.4403  147.883   4.8376 6.887970 9.728309 
1 1 1    6   15    5 o   72.952   7.0576   44.451   8.4535   0.0000   0.0000   44.451   8.4535  ?   ?    72.952   7.0576      ?      ? 
1 1 1    6   15    6 o  149.570   5.6789  178.406   12.224  208.824   24.807  168.650   14.048  156.774   9.6373  142.366   6.0101 14.40790 11.35774 
1 1 1    6   15    7 o  109.924   5.1172   94.323   8.0172  117.756   16.728   87.336   9.1346  117.489   8.6719  102.359   5.4353 15.12901 10.23446 
1 1 1    6   15    8 o   56.551   6.1793   25.756   5.3722   17.428   6.7821   39.780   8.8013   44.403   9.5838   68.700   7.8028 -24.29715 12.35856 
1 1 1    6   15   10 o   64.733   12.924   21.197   6.9712   18.805   7.1178   77.477   34.530   45.956   9.7361   83.510   23.944 -37.55410 25.84810 
1 1 1    6   15   12 o   78.455   5.7364   52.293   7.3638   48.077   9.9360   57.431   10.969   74.986   8.0703   81.923   8.1546 -6.936920 11.47286 
1 1 1    6   15   13 o   81.206   5.4916   56.058   7.1532   58.572   11.498   54.470   9.1368   82.342   8.5045   80.070   6.9500 2.271683 10.98315 
1 1 1    6   15   14 o   40.817   6.3754   16.477   3.8358   11.155   7.4320   18.409   4.4783   34.968   11.332   46.665   5.8450 -11.69720 12.75076 
1 1 1    6   15   15 o   85.311   5.4823   57.770   6.1074   72.185   14.346   54.580   6.7496   90.024   9.7062   80.598   5.1005 9.425552 10.96470 
1 1 1    6   16    0 o   44.183   9.5453   7.8646   4.2771   6.1834   4.4085   34.808   17.648   27.308   8.7151   61.057   16.985 -33.74909 19.09060 
1 1 1    6   16    1 o   83.480   10.137   41.307   6.8282   92.993   30.190   38.520   7.0099   98.933   19.279   68.026   6.2762 30.90755 20.27449 
1 1 1    6   16    3 o   48.553   10.469   22.399   5.9799  -3.0001   29.289   23.503   6.1086   44.108   19.725   52.998   7.0201 -8.889858 20.93719 
1 1 1    6   16    4 o  111.463   12.342  110.074   22.587   0.0000   0.0000  110.074   22.587  ?   ?   111.463   12.342      ?      ? 
1 1 1    6   16    6 o   45.090   21.825 -47.6969   49.596 -47.6969   49.596   0.0000   0.0000   45.090   21.825  ?   ?       ?      ? 
1 1 1    6   16    7 o   38.500   10.160   13.302   6.5163   13.302   6.5163   0.0000   0.0000   38.500   10.160  ?   ?       ?      ? 
1 1 1    6   16    8 o   67.217   5.4084   37.915   5.8521   39.420   9.3059   36.931   7.5267   68.141   8.3179   66.294   6.9150 1.847023 10.81690 
1 1 1    6   16    9 o   65.782   5.4556   36.377   5.7762   39.286   9.2580   34.522   7.3913   67.711   8.3276   63.854   7.0502 3.857456 10.91114 
1 1 1    6   16   10 o  120.207   5.4744  122.538   10.740  124.819   16.149  120.729   14.381  121.000   8.1286  119.413   7.3352 1.587502 10.94890 
1 1 1    6   16   11 o  103.478   7.6043   91.535   12.919   91.535   12.919   0.0000   0.0000  103.478   7.6043  ?   ?       ?      ? 
1 1 1    6   16   12 o   80.728   5.7079   54.807   7.2946   60.696   12.275   51.591   9.0701   83.592   8.9434   77.864   7.0947 5.727928 11.41576 
1 1 1    6   16   13 o  143.798   8.0625  179.026   19.035  179.026   19.035   0.0000   0.0000  143.798   8.0625  ?   ?       ?      ? 
1 1 1    6   16   14 o   68.781   5.3084   41.805   5.4046   37.829   9.7944   43.546   6.4806   65.637   9.0885   71.925   5.4878 -6.288200 10.61682 
1 1 1    6   17    0 o  109.224   7.4463  100.195   13.354  100.195   13.354   0.0000   0.0000  109.224   7.4463  ?   ?       ?      ? 
1 1 1    6   17    1 o   21.624   5.7111   2.9680   2.6352   3.4989   4.4172   2.6747   3.2834   23.118   8.6436   20.131   7.4668 2.987568 11.42216 
1 1 1    6   17    2 o   36.010   9.3095   11.461   5.5446   11.461   5.5446   0.0000   0.0000   36.010   9.3095  ?   ?       ?      ? 
1 1 1    6   17    3 o   30.956   9.6643   8.2372   5.4484   8.2372   5.4484   0.0000   0.0000   30.956   9.6643  ?   ?       ?      ? 
1 1 1    6   17    4 o   53.876   10.080   27.913   7.4671   28.924   8.0682   21.873   19.715   58.253   8.4357   49.500   18.309 8.752926 20.15922 
1 1 1    6   17    5 o   47.576   6.0242   19.817   4.4875   18.357   7.0098   20.831   5.8413   45.425   9.6940   49.726   7.1546 -4.301029 12.04836 
1 1 1    6   17    6 o   33.785   11.473   3.8870   3.7843 -44.9505   48.462   4.1866   3.7959   44.284   21.468   23.286   8.1019 20.99732 22.94620 
1 1 1    6   17    7 o   89.865   4.7604   67.016   6.6812   72.158   11.532   64.418   8.1970   92.053   7.6303   87.677   5.6942 4.376099 9.520762 
1 1 1    6   17    8 f   40.852   6.7302   14.206   4.3321   18.631   7.1704   11.663   5.4365   45.570   9.8692   36.134   9.1533 9.435986 13.46045 
1 1 1    6   17    9 o  126.926   9.0222  136.225   12.209  132.984   12.998  160.529   35.595  125.633   6.3013  128.218   16.908 -2.584923 18.04445 
1 1 1    6   17   11 o   54.872   16.168   13.384   5.6082  101.024   65.810   12.743   5.6287   72.301   30.995   37.442   9.2178 34.85874 32.33662 
1 1 1    6   17   12 o   61.249   6.2313   32.751   6.2344   28.943   8.7616   36.657   8.8731   57.437   9.2908   65.060   8.3065 -7.622959 12.46260 
1 1 1    6   17   13 o   59.410   6.3286   30.233   6.0068   32.703   9.8267   28.759   7.5899   60.983   9.8144   57.838   7.9926 3.144581 12.65716 
1 1 1    6   18    0 o   31.042   10.264   0.5794   2.4588   13.593   24.858   0.4509   2.4709   47.286   19.584   14.797   6.1551 32.48949 20.52856 
1 1 1    6   18    1 o   81.396   5.8982   55.326   7.8824   0.0000   0.0000   55.326   7.8824  ?   ?    81.396   5.8982      ?      ? 
1 1 1    6   18    2 o   21.445   5.7461   2.6955   2.6276   3.8354   4.6626   2.1650   3.1808   23.828   8.8861   19.062   7.2876 4.765924 11.49226 
1 1 1    6   18    4 o  112.433   12.954  115.002   23.914   0.0000   0.0000  115.002   23.914  ?   ?   112.433   12.954      ?      ? 
1 1 1    6   18    5 o  152.559   6.4767  196.081   16.223   0.0000   0.0000  196.081   16.223  ?   ?   152.559   6.4767      ?      ? 
1 1 1    6   18    6 o   80.513   8.2759   55.357   10.940   55.357   10.940   0.0000   0.0000   80.513   8.2759  ?   ?       ?      ? 
1 1 1    6   18    7 o   32.791   6.8185   9.4678   3.8112   10.024   6.3431   9.1537   4.7678   33.562   10.419   32.020   8.7979 1.541977 13.63704 
1 1 1    6   18    8 o   61.019   27.616  -7.2004   1.1132   44.076   59.369  -7.2185   1.1134   61.019   27.616  ?   ?       ?      ? 
1 1 1    6   18    9 f   89.422   5.4749   63.119   6.9690   80.285   14.592   58.047   7.9320   95.815   9.2759   83.029   5.8185 12.78600 10.94980 
1 1 1    6   18   10 o   88.456   5.4784   67.537   7.9300   61.550   11.223   73.507   11.207   84.337   8.1049   92.576   7.3729 -8.238983 10.95673 
1 1 1    6   18   11 o   94.048   8.4618   77.340   13.066   77.340   13.066   0.0000   0.0000   94.048   8.4618  ?   ?       ?      ? 
1 1 1    6   18   12 o   57.745   6.5122   27.672   5.9102   36.292   10.351   23.503   7.1993   63.669   9.9014   51.820   8.4616 11.84885 13.02443 
1 1 1    6   19    0 o   65.062   10.672   51.443   8.4729   17.787   26.442   55.294   8.9445   49.115   20.258   81.008   6.7249 -31.89330 21.34465 
1 1 1    6   19    1 f   13.913   4.4351  -2.3829   1.6663   1.4372   3.8898  -3.2414   1.8441   19.317   7.8452   8.5083   4.1392 10.80888 8.870131 
1 1 1    6   19    3 o   77.093   9.9194   61.217   10.741   69.453   12.881   42.412   19.463   89.813   8.7349   64.373   17.812 25.43999 19.83876 
1 1 1    6   19    4 o   72.691   8.3444   45.525   9.9590   45.525   9.9590   0.0000   0.0000   72.691   8.3444  ?   ?       ?      ? 
1 1 1    6   19    5 o   46.564   11.533   19.022   6.1135 -18.8829   46.369   19.693   6.1674   45.232   21.692   47.897   7.8425 -2.664902 23.06572 
1 1 1    6   19    7 o   32.399   5.3739   7.5446   4.1233  -6.9252   6.1230   19.550   5.5774   16.969   8.0668   47.829   7.1024 -30.86000 10.74786 
1 1 1    6   19    8 o   57.128   8.7221   42.220   11.693   62.745   12.984 -45.9138   26.904   84.529   9.3552   29.726   14.723 54.80307 17.44424 
1 1 1    6   19    9 o   39.240   11.073   14.528   7.4452   14.528   7.4452   0.0000   0.0000   39.240   11.073  ?   ?       ?      ? 
1 1 1    6   20    0 o   40.473   6.1510   14.931   4.0163   11.225   6.0757   17.808   5.3525   35.202   10.028   45.745   7.1265 -10.54338 12.30200 
1 1 1    6   20    1 o   58.475   5.6742   28.581   5.3262   33.178   8.6982   25.823   6.7369   61.958   8.5505   54.991   7.4616 6.967339 11.34842 
1 1 1    6   20    2 o   36.553   10.173   12.178   6.3297   12.178   6.3297   0.0000   0.0000   36.553   10.173  ?   ?       ?      ? 
1 1 1    6   20    3 o  107.921   7.9045  105.324   11.523  105.885   13.108  103.415   24.169  111.370   7.1686  104.473   14.090 6.896797 15.80905 
1 1 1    6   20    4 o   15.843   6.6678   0.4190   2.9512   0.0000   0.0000   0.4190   2.9512  ?   ?    15.843   6.6678      ?      ? 
1 1 1    6   20    5 o  124.721   7.9446  134.233   16.269  134.233   16.269   0.0000   0.0000  124.721   7.9446  ?   ?       ?      ? 
1 1 1    6   20    6 o  102.521   4.9458   89.816   8.0618   90.192   13.132   89.589   10.213  102.173   7.8283  102.869   6.0466 -0.6962280 9.891638 
1 1 1    6   20    7 o   78.019   8.4987   52.923   10.887   52.923   10.887   0.0000   0.0000   78.019   8.4987  ?   ?       ?      ? 
1 1 1    6   20    8 o  112.584   8.1774  110.163   15.116  110.163   15.116   0.0000   0.0000  112.584   8.1774  ?   ?       ?      ? 
1 1 1    6   21    0 o   94.901   7.8707   77.775   12.264   77.775   12.264   0.0000   0.0000   94.901   7.8707  ?   ?       ?      ? 
1 1 1    6   21    1 o   77.119   7.7694   51.420   9.8375   51.420   9.8375   0.0000   0.0000   77.119   7.7694  ?   ?       ?      ? 
1 1 1    6   21    2 o   85.693   7.2006   63.174   10.131   63.174   10.131   0.0000   0.0000   85.693   7.2006  ?   ?       ?      ? 
1 1 1    6   21    3 o   61.612   7.0658   32.487   7.1477   0.0000   0.0000   32.487   7.1477  ?   ?    61.612   7.0658      ?      ? 
1 1 1    6   21    4 o   75.704   5.4938   49.578   6.7503   45.306   10.037   53.107   9.1216   72.407   8.4424   79.000   7.0324 -6.593246 10.98764 
1 1 1    6   21    5 o   63.222   7.4864   34.470   7.7711   0.0000   0.0000   34.470   7.7711  ?   ?    63.222   7.4864      ?      ? 
1 1 1    7    0    0 o   25.402   11.023   4.3844   12.525   4.3844   12.525   4.3844   12.525   25.402   15.589   25.402   15.589 0.000000 0.000000 
1 1 1    7    0    1 o  290.586   5.0721  696.110   34.176  696.110   34.176  696.110   34.176  290.586   7.1730  290.586   7.1730 -0.000000 0.000000 
1 1 1    7    0    2 o  315.648   5.4897  821.555   40.180  821.555   40.180  821.555   40.180  315.648   7.7636  315.648   7.7636 0.000000 0.000000 
1 1 1    7    0    3 o  144.411   6.9931  174.195   23.197  174.195   23.197  174.195   23.197  144.411   9.8898  144.411   9.8898 0.000000 0.000000 
1 1 1    7    0    4 o  257.400   5.9424  546.848   35.430  546.848   35.430  546.848   35.430  257.400   8.4038  257.400   8.4038 -0.000000 0.000000 
1 1 1    7    0    5 o  504.632   7.8232  2102.94   91.568  2102.94   91.568  2102.94   91.568  504.632   11.064  504.632   11.064 0.000000 0.000000 
1 1 1    7    0    6 o   61.643   22.175   47.464   39.812   47.464   39.812   47.464   39.812   61.643   31.361   61.643   31.361 -0.000000 0.000000 
1 1 1    7    0    7 o   37.821   17.851 -12.5721   42.858 -12.5721   42.858 -12.5721   42.858   37.821   25.245   37.821   25.245 -0.000000 0.000000 
1 1 1    7    0    9 o   55.197   22.747   33.333   48.247   33.333   48.247   33.333   48.247   55.197   32.169   55.197   32.169 -0.000000 0.000000 
1 1 1    7    0   10 o  133.676   4.8993  148.293   15.114  148.293   15.114  148.293   15.114  133.676   6.9286  133.676   6.9286 -0.000000 0.000000 
1 1 1    7    0   11 o   75.670   5.2945   48.576   9.0936   48.576   9.0936   48.576   9.0936   75.670   7.4876   75.670   7.4876 -0.000000 0.000000 
1 1 1    7    0   13 o  178.783   4.7325  264.716   19.583  264.716   19.583  264.716   19.583  178.783   6.6928  178.783   6.6928 0.000000 0.000000 
1 1 1    7    0   14 o  154.397   5.3545  198.386   19.091  198.386   19.091  198.386   19.091  154.397   7.5724  154.397   7.5724 -0.000000 0.000000 
1 1 1    7    0   15 o   13.305   5.4987   1.7488   2.8317   1.7488   2.8317   1.7488   2.8317   13.305   7.7763   13.305   7.7763 -0.000000 0.000000 
1 1 1    7    0   16 o   24.472   6.4804   6.6948   3.4359   6.6948   3.4359   6.6948   3.4359   24.472   9.1646   24.472   9.1646 0.000000 0.000000 
1 1 1    7    0   17 o  160.921   3.7680  214.766   14.044  214.766   14.044  214.766   14.044  160.921   5.3287  160.921   5.3287 0.000000 0.000000 
1 1 1    7    0   18 o   21.954   6.5996   5.7219   3.4172   5.7219   3.4172   5.7219   3.4172   21.954   9.3333   21.954   9.3333 -0.000000 0.000000 
1 1 1    7    0   19 o   38.298   8.4263   15.558   6.5665   15.558   6.5665   15.558   6.5665   38.298   11.917   38.298   11.917 -0.000000 0.000000 
1 1 1    7    0   21 o  121.894   5.3927  126.132   15.126  126.132   15.126  126.132   15.126  121.894   7.6264  121.894   7.6264 -0.000000 0.000000 
1 1 1    7    1    0 o  406.533   6.3497  1366.43   42.381  1356.45   60.061  1376.32   59.810  405.038   9.0315  408.027   8.9278 -2.989227 12.69941 
1 1 1    7    1    1 o  141.951   9.1620  166.715   21.353  166.715   21.353   0.0000   0.0000  141.951   9.1620  ?   ?       ?      ? 
1 1 1    7    1    2 o  168.750   6.2878  214.406   14.585  274.896   32.358  198.983   16.339  182.084   10.823  155.416   6.4032 26.66833 12.57568 
1 1 1    7    1    3 o  281.052   5.5840  649.568   25.489  663.160   39.205  639.617   33.547  283.507   8.4224  278.598   7.3339 4.908875 11.16796 
1 1 1    7    1    4 o  291.825   6.0525  688.764   26.620  668.983   31.648  736.613   49.223  285.053   6.7620  298.597   10.040 -13.54333 12.10495 
1 1 1    7    1    5 o  242.315   6.8348  448.267   22.498  553.164   50.365  422.118   25.146  258.250   11.878  226.379   6.7654 31.87138 13.66965 
1 1 1    7    1    6 o  122.262   17.071  114.972   33.559  227.756   56.729   54.255   41.623  163.862   21.086   80.662   26.853 83.19998 34.14213 
1 1 1    7    1    7 o   67.104   17.493   32.312   25.373   40.254   31.508   17.657   42.798   70.016   23.366   64.192   26.039 5.823647 34.98557 
1 1 1    7    1    9 o  183.034   13.253  281.167   39.513  255.927   52.033  315.548   60.730  173.624   18.253  192.445   19.220 -18.82062 26.50635 
1 1 1    7    1   11 o   34.495   6.5122   10.112   3.7824   12.391   5.5708   8.1623   5.1518   37.847   9.0810   31.142   9.3366 6.704950 13.02449 
1 1 1    7    1   13 o  237.182   7.9484  467.796   30.953  467.796   30.953   0.0000   0.0000  237.182   7.9484  ?   ?       ?      ? 
1 1 1    7    1   14 o   18.960   5.3272   1.7138   2.3618   0.3391   4.3880   2.2745   2.8024   19.230   8.1140   18.689   6.9049 0.5412292 10.65433 
1 1 1    7    1   15 o   33.825   5.8820   8.0425   2.9836   15.404   5.9910   5.6147   3.4406   41.962   8.9677   25.688   7.6139 16.27415 11.76397 
1 1 1    7    1   16 o  112.436   4.6384  104.446   7.7910  102.776   9.2362  108.566   14.506  111.299   5.0543  113.574   7.7791 -2.275627 9.276874 
1 1 1    7    1   17 f   28.303   7.3997   6.9986   3.4774   6.9986   3.4774   0.0000   0.0000   28.303   7.3997  ?   ?       ?      ? 
1 1 1    7    1   18 o  122.675   3.6509  123.199   7.0385  133.466   12.014  117.833   8.6852  126.245   5.7959  119.106   4.4413 7.138779 7.301890 
1 1 1    7    1   19 o   75.643   3.9663   47.986   4.9175   49.357   7.2064   46.791   6.7270   76.615   5.7288   74.670   5.4870 1.945107 7.932647 
1 1 1    7    1   20 o   33.722   5.0641   9.6894   2.8127   5.6352   3.7548   14.873   4.2458   25.539   8.0310   41.905   6.1710 -16.36621 10.12810 
1 1 1    7    1   21 f   15.744   6.9406  -0.7858   3.4975   0.0000   0.0000  -0.7858   3.4975  ?   ?    15.744   6.9406      ?      ? 
1 1 1    7    2    0 o  170.823   7.4160  240.782   20.799  240.782   20.799   0.0000   0.0000  170.823   7.4160  ?   ?       ?      ? 
1 1 1    7    2    1 o  125.940   6.5762  130.282   13.473  137.816   20.727  124.770   17.729  129.019   9.7848  122.861   8.7888 6.157867 13.15239 
1 1 1    7    2    2 o   75.955   14.991   49.794   18.031   0.0000   0.0000   49.794   18.031  ?   ?    75.955   14.991      ?      ? 
1 1 1    7    2    3 o  206.364   5.8919  334.002   16.793  383.382   36.169  320.433   18.960  215.378   10.228  197.349   5.8514 18.02873 11.78376 
1 1 1    7    2    4 o  171.708   7.2435  242.246   20.323  228.912   27.178  259.160   30.609  166.418   9.9466  176.999   10.533 -10.58124 14.48705 
1 1 1    7    2    5 o  169.977   11.269  239.284   31.450  239.284   31.450   0.0000   0.0000  169.977   11.269  ?   ?       ?      ? 
1 1 1    7    2    6 o  189.900   8.0870  297.574   25.214  297.574   25.214   0.0000   0.0000  189.900   8.0870  ?   ?       ?      ? 
1 1 1    7    2    7 o  313.644   8.3943  779.812   34.695  755.948   38.580  880.720   79.333  302.702   7.7625  324.586   14.886 -21.88434 16.78860 
1 1 1    7    2    8 o  126.838   23.851  142.290   47.846   0.0000   0.0000  142.290   47.846  ?   ?   126.838   23.851      ?      ? 
1 1 1    7    2    9 o   74.494   19.889   30.760   36.336 -11.2852   52.566   69.233   50.283   60.076   26.674   88.913   29.510 -28.83710 39.77856 
1 1 1    7    2   10 o  117.298   6.5818  113.505   12.676   0.0000   0.0000  113.505   12.676  ?   ?   117.298   6.5818      ?      ? 
1 1 1    7    2   11 o   90.448   5.4851   64.795   7.8297   79.047   13.494   57.561   9.6134   97.520   8.4278   83.375   7.0227 14.14508 10.97021 
1 1 1    7    2   12 o  175.800   4.6345  255.609   12.552  256.005   21.935  255.416   15.305  175.664   7.6054  175.937   5.2985 -0.2729340 9.269098 
1 1 1    7    2   13 o  112.946   5.6447  103.077   9.9894  116.081   17.298   96.570   12.236  117.956   8.9319  107.936   6.9045 10.02032 11.28936 
1 1 1    7    2   14 o  159.527   4.2060  211.428   10.858  206.702   16.735  214.864   14.270  157.857   6.4567  161.196   5.3919 -3.338623 8.411970 
1 1 1    7    2   15 o  141.288   5.2648  165.561   12.213   0.0000   0.0000  165.561   12.213  ?   ?   141.288   5.2648      ?      ? 
1 1 1    7    2   16 o   96.155   5.3815   77.028   8.3577   82.276   13.225   73.539   10.784   98.673   8.1633   93.637   7.0144 5.036263 10.76298 
1 1 1    7    2   17 o  207.002   4.6352  359.970   15.314  356.146   24.648  362.375   19.544  205.584   7.3022  208.420   5.7112 -2.835510 9.270389 
1 1 1    7    2   18 o   30.634   5.1951   8.2619   2.5865   9.1845   3.6534   7.3347   3.6623   32.383   7.0696   28.885   7.6143 3.498760 10.39025 
1 1 1    7    2   19 o  102.711   3.8065   85.012   6.0238   98.392   10.854   79.055   7.2415  108.015   6.1202   97.408   4.5279 10.60693 7.613010 
1 1 1    7    2   20 o   63.164   4.0799   33.553   4.2264   34.919   6.1578   32.336   5.8114   64.361   5.8272   61.967   5.7119 2.393959 8.159771 
1 1 1    7    2   21 o   70.552   4.0586   41.716   4.6775   38.797   6.2425   45.453   7.0632   67.806   5.6072   73.298   5.8691 -5.491470 8.117130 
1 1 1    7    3    0 o  123.460   6.1736  120.843   12.105  145.974   20.496  107.380   15.002  132.857   9.3960  114.063   8.0104 18.79428 12.34711 
1 1 1    7    3    1 o  390.295   8.7320  1246.29   51.448  1313.37   94.457  1218.00   61.346  396.796   14.499  383.794   9.7353 13.00281 17.46395 
1 1 1    7    3    2 o  569.244   9.4531  2691.51   88.337  2634.41  123.683  2750.97  126.210  563.077   13.378  575.410   13.359 -12.33282 18.90627 
1 1 1    7    3    3 o  161.272   7.4732  203.704   18.986  177.924   23.221  255.679   32.973  146.789   9.6351  175.755   11.426 -28.96660 14.94640 
1 1 1    7    3    4 o  124.401   11.474  128.275   23.436   0.0000   0.0000  128.275   23.436  ?   ?   124.401   11.474      ?      ? 
1 1 1    7    3    5 o  215.295   6.5904  342.440   19.563  460.215   43.603  312.757   21.890  235.723   11.266  194.867   6.8418 40.85637 13.18084 
1 1 1    7    3    6 o  133.703   8.0518  147.519   17.675  147.519   17.675   0.0000   0.0000  133.703   8.0518  ?   ?       ?      ? 
1 1 1    7    3    7 o  175.736   8.8918  262.667   25.058  296.900   33.607  219.810   37.602  189.224   10.817  162.248   14.116 26.97583 17.78367 
1 1 1    7    3    8 o  184.625   8.7001  289.085   25.849  335.131   35.375  236.333   37.863  201.004   10.719  168.246   13.707 32.75835 17.40029 
1 1 1    7    3   10 o  250.038   9.0123  517.955   36.998  517.955   36.998   0.0000   0.0000  250.038   9.0123  ?   ?       ?      ? 
1 1 1    7    3   11 o   88.436   4.3180   65.637   6.1025   59.945   9.5722   69.535   7.9210   85.076   6.8527   91.795   5.2556 -6.719131 8.636012 
1 1 1    7    3   12 o  101.608   4.3309   86.166   7.1164   80.198   10.830   90.701   9.4406   98.410   6.7028  104.806   5.4863 -6.395859 8.661760 
1 1 1    7    3   13 o  270.782   6.6133  598.990   23.043  637.630   53.516  590.196   25.530  274.436   11.877  267.127   5.8210 7.308960 13.22667 
1 1 1    7    3   14 o   84.373   5.0475   55.042   5.9057   67.617   12.810   51.647   6.6551   89.740   8.6940   79.005   5.1305 10.73522 10.09495 
1 1 1    7    3   15 o   76.618   5.2310   48.743   6.5804   0.0000   0.0000   48.743   6.5804  ?   ?    76.618   5.2310      ?      ? 
1 1 1    7    3   16 o  156.819   7.6788  207.694   19.771  207.694   19.771   0.0000   0.0000  156.819   7.6788  ?   ?       ?      ? 
1 1 1    7    3   17 o  123.653   5.7003  112.731   6.9223  153.292   23.367  108.829   7.2476  132.622   10.731  114.684   3.8491 17.93804 11.40063 
1 1 1    7    3   18 f  155.642   5.4747  204.811   13.698  210.979   21.816  200.797   17.600  157.054   8.4604  154.230   6.9505 2.824753 10.94931 
1 1 1    7    3   19 o   84.713   4.7297   61.659   6.3335   57.367   10.244   64.316   8.0583   81.899   7.6181   87.526   5.6075 -5.627274 9.459389 
1 1 1    7    3   20 o   77.202   5.5413   50.117   7.0239   0.0000   0.0000   50.117   7.0239  ?   ?    77.202   5.5413      ?      ? 
1 1 1    7    3   21 o   89.563   3.9001   67.538   5.7105   65.051   7.6735   70.625   8.5490   87.811   5.3224   91.315   5.7021 -3.503342 7.800114 
1 1 1    7    4    0 o  410.707   7.8995  1403.12   51.445  1422.41   65.091  1371.03   83.974  414.954   9.5539  406.460   12.583 8.493927 15.79907 
1 1 1    7    4    1 f  133.520   6.8893  144.025   14.907  167.703   23.508  128.100   19.279  142.473   10.050  124.567   9.4263 17.90651 13.77864 
1 1 1    7    4    2 o  261.116   5.1145  561.185   21.902  553.238   30.180  570.028   31.836  259.182   7.0921  263.051   7.3712 -3.869751 10.22898 
1 1 1    7    4    3 o  289.449   7.2338  666.565   32.561  615.779   39.454  775.041   57.661  273.107   8.7986  305.792   11.485 -32.68436 14.46762 
1 1 1    7    4    4 o  430.668   8.8858  1539.76   62.275  1543.88   82.830  1534.41   94.450  431.643   11.688  429.693   13.388 1.949799 17.77157 
1 1 1    7    4    5 o  105.232   10.321   90.953   11.628   89.959   12.459   97.672   32.389  104.463   7.2639  106.001   19.322 -1.538139 20.64201 
1 1 1    7    4    6 o  181.661   7.0838  272.021   21.128  272.021   21.128   0.0000   0.0000  181.661   7.0838  ?   ?       ?      ? 
1 1 1    7    4    7 o  308.623   11.276  717.887   31.116  703.363   32.324  901.327  114.877  292.153   6.7387  325.094   21.522 -32.94147 22.55241 
1 1 1    7    4    8 o   45.757   10.850   18.843   6.6201   21.055   6.6878 -88.8345   46.657   50.476   8.0698   41.037   20.144 9.438217 21.70053 
1 1 1    7    4    9 o  206.016   8.9204  358.637   29.860  395.891   40.976  316.454   43.602  217.879   11.454  194.153   13.678 23.72655 17.84079 
1 1 1    7    4   10 o  171.933   4.8631  238.954   10.997  253.261   24.862  235.474   12.262  174.732   8.6660  169.133   4.4157 5.598984 9.726190 
1 1 1    7    4   11 o  181.247   4.6002  271.393   12.513  272.810   22.957  270.794   14.924  181.296   7.7125  181.198   5.0164 0.9886169E-01 9.200397 
1 1 1    7    4   12 o  256.273   7.1419  537.575   27.099  583.978   51.717  520.014   31.816  262.532   11.998  250.014   7.7507 12.51843 14.28387 
1 1 1    7    4   13 o   76.464   4.6292   48.899   5.4623   47.279   9.4250   49.719   6.7027   75.364   7.6169   77.564   5.2632 -2.200699 9.258444 
1 1 1    7    4   14 o   79.184   4.7456   52.337   5.8198   52.001   10.036   52.507   7.1433   78.793   7.7581   79.575   5.4675 -0.7819595 9.491159 
1 1 1    7    4   15 o  107.166   4.4554   96.803   7.7870   89.746   11.409  102.956   10.654  103.337   6.7246  110.996   5.8464 -7.659195 8.910706 
1 1 1    7    4   16 o   27.518   5.9843   5.0757   2.7028   10.200   5.4664   3.4176   3.1095   33.924   9.4587   21.112   7.3336 12.81244 11.96863 
1 1 1    7    4   17 o   84.325   4.7076   60.253   6.0660   59.005   10.677   60.848   7.3710   83.265   7.8103   85.386   5.2578 -2.121094 9.415160 
1 1 1    7    4   18 o   59.011   8.6281   29.923   8.3596   29.923   8.3596   0.0000   0.0000   59.011   8.6281  ?   ?       ?      ? 
1 1 1    7    4   19 o   99.786   4.8775   83.794   7.2471   86.557   13.515   82.679   8.5859  100.225   8.2130   99.348   5.2637 0.8767929 9.755007 
1 1 1    7    4   20 o   70.954   5.1235   44.427   5.6219   39.322   9.3620   47.307   7.0307   67.082   8.5001   74.827   5.7227 -7.744865 10.24697 
1 1 1    7    5    0 o  360.581   8.6958  1047.71   40.530  1029.22   44.915  1128.79   94.046  353.362   7.7416  367.799   15.574 -14.43750 17.39169 
1 1 1    7    5    1 o  114.332   8.5362   96.528   14.942   77.565   17.649  144.518   28.076   96.776   11.107  131.889   12.965 -35.11314 17.07243 
1 1 1    7    5    2 o  234.903   5.4849  454.552   21.081  449.886   28.582  460.119   31.219  233.622   7.4514  236.184   8.0507 -2.561737 10.96981 
1 1 1    7    5    3 o  220.986   5.4518  400.044   19.372  414.673   30.926  390.597   24.851  224.206   8.4010  217.766   6.9506 6.440323 10.90355 
1 1 1    7    5    4 o  275.921   9.9524  564.608   22.249  554.887   22.930  720.851   91.927  259.691   5.3779  292.150   19.165 -32.45969 19.90488 
1 1 1    7    5    5 o  235.002   7.3056  447.500   22.210  441.539   24.642  473.305   51.271  231.526   6.4825  238.478   13.094 -6.952362 14.61119 
1 1 1    7    5    6 o   87.442   7.2984   63.057   10.478   63.057   10.478   0.0000   0.0000   87.442   7.2984  ?   ?       ?      ? 
1 1 1    7    5    7 o   75.373   13.478   29.199   7.2839   27.602   7.4030   77.631   40.768   57.822   7.7979   92.923   25.803 -35.10126 26.95596 
1 1 1    7    5    8 o  132.041   21.266  150.009   46.103   0.0000   0.0000  150.009   46.103  ?   ?   132.041   21.266      ?      ? 
1 1 1    7    5   10 o  142.517   7.4622  168.379   17.461  168.379   17.461   0.0000   0.0000  142.517   7.4622  ?   ?       ?      ? 
1 1 1    7    5   11 o  211.223   5.7978  359.235   15.146  388.615   37.206  353.399   16.582  215.413   10.520  207.033   4.8782 8.380295 11.59559 
1 1 1    7    5   12 o   49.277   8.9539   20.862   6.9775   20.862   6.9775   0.0000   0.0000   49.277   8.9539  ?   ?       ?      ? 
1 1 1    7    5   13 o   72.576   4.6510   44.697   5.3558   39.087   8.4336   48.489   6.9333   68.563   7.4918   76.588   5.5137 -8.024910 9.302023 
1 1 1    7    5   14 f   96.032   4.8635   76.344   7.6683   0.0000   0.0000   76.344   7.6683  ?   ?    96.032   4.8635      ?      ? 
1 1 1    7    5   15 o  107.907   4.8186   94.229   7.2342  103.841   15.236   91.431   8.2198  110.796   8.3756  105.018   4.7672 5.777847 9.637214 
1 1 1    7    5   16 f  158.648   5.5672  205.896   11.316  225.737   26.538  201.487   12.510  161.612   10.001  155.683   4.8942 5.929291 11.13442 
1 1 1    7    5   17 o  108.835   5.3221   93.589   7.3111  112.768   17.853   89.725   8.0139  113.870   9.5492  103.800   4.7023 10.06998 10.64421 
1 1 1    7    5   18 o   73.584   5.3463   40.257   5.2652   57.431   12.325   36.422   5.8233   81.230   9.2413   65.939   5.3788 15.29076 10.69268 
1 1 1    7    5   19 o   76.593   4.9962   49.933   5.7322   50.546   10.521   49.674   6.8359   76.310   8.3973   76.876   5.4158 -0.5660400 9.992310 
1 1 1    7    5   20 o   85.836   5.6528   55.165   6.0937   78.688   15.481   50.851   6.6289   93.873   10.044   77.799   5.1895 16.07487 11.30560 
1 1 1    7    6    0 o  104.309   10.666   90.028   18.267   0.0000   0.0000   90.028   18.267  ?   ?   104.309   10.666      ?      ? 
1 1 1    7    6    1 o  201.725   5.0636  332.013   16.564  315.948   21.567  355.116   25.863  195.877   6.7062  207.574   7.5886 -11.69707 10.12719 
1 1 1    7    6    3 o  309.896   8.8775  751.940   29.549  737.645   31.409  862.057   87.173  299.265   6.3922  320.527   16.564 -21.26251 17.75503 
1 1 1    7    6    4 o  178.992   5.4351  264.534   15.949  280.713   22.541  248.312   22.571  184.506   7.4408  173.479   7.9243 11.02623 10.87012 
1 1 1    7    6    5 o  294.490   8.1668  716.037   39.487  716.037   39.487   0.0000   0.0000  294.490   8.1668  ?   ?       ?      ? 
1 1 1    7    6    6 o  157.219   8.5881  204.216   22.169  204.216   22.169   0.0000   0.0000  157.219   8.5881  ?   ?       ?      ? 
1 1 1    7    6    7 o  205.231   11.071  314.172   29.910  290.049   32.972  426.248   71.070  186.862   10.747  223.601   19.359 -36.73967 22.14178 
1 1 1    7    6    8 o   96.850   19.278   81.207   33.530   45.340   44.507  128.281   50.989   75.784   27.593  117.916   26.928 -42.13252 38.55500 
1 1 1    7    6   10 o   61.523   5.5430   31.145   5.5626   33.857   8.4742   29.093   7.3735   63.832   8.0858   59.214   7.5843 4.618160 11.08609 
1 1 1    7    6   11 o   81.125   4.7279   54.077   5.8310   55.812   10.522   53.308   7.0051   81.913   7.8234   80.338   5.3107 1.575348 9.455704 
1 1 1    7    6   12 f   44.841   6.3002   16.810   4.4186   21.183   7.0116   13.930   5.6908   49.618   8.9355   40.064   8.8841 9.553089 12.60040 
1 1 1    7    6   13 o  156.008   4.7087  201.342   10.849  205.243   20.501  199.824   12.787  156.597   7.9737  155.419   5.0109 1.178421 9.417459 
1 1 1    7    6   14 o   24.940   7.1642   5.3345   3.0886   0.0000   0.0000   5.3345   3.0886  ?   ?    24.940   7.1642      ?      ? 
1 1 1    7    6   15 o   90.752   4.9127   66.534   6.3322   74.404   12.980   64.077   7.2540   93.669   8.4401   87.835   5.0301 5.834412 9.825312 
1 1 1    7    6   16 o   48.623   5.7922   22.101   4.1488   15.016   6.7388   26.426   5.2649   40.964   10.086   56.282   5.6975 -15.31786 11.58438 
1 1 1    7    6   17 o   49.984   13.162   20.607   7.3290   21.305   7.3841 -25.5804   60.097   48.920   9.5361   51.048   24.537 -2.127888 26.32490 
1 1 1    7    6   18 o   19.141   5.2742   1.9247   2.5143  -3.2384   4.9688   3.7017   2.9151   16.962   7.7949   21.320   7.1068 -4.358456 10.54833 
1 1 1    7    6   19 f   65.993   5.6593   36.732   6.1320   0.0000   0.0000   36.732   6.1320  ?   ?    65.993   5.6593      ?      ? 
1 1 1    7    6   20 o  102.099   5.0546   86.475   7.2743   93.600   14.926   84.255   8.3307  103.845   8.7540  100.353   5.0560 3.491455 10.10921 
1 1 1    7    7    0 o  507.141   11.035  2117.08   83.584  2068.11   98.913  2239.36  156.311  499.008   12.073  515.274   18.476 -16.26608 22.07091 
1 1 1    7    7    1 o  257.454   5.0912  541.955   21.345  513.829   28.147  580.015   32.743  249.707   6.8655  265.202   7.5198 -15.49492 10.18243 
1 1 1    7    7    2 f  183.777   7.1902  272.345   20.198  260.549   24.219  299.296   36.607  177.662   8.3026  189.893   11.741 -12.23146 14.38031 
1 1 1    7    7    3 o  157.096   7.6287  168.608   9.1650  164.513   9.3944  249.366   41.721  141.465   4.0447  172.727   14.711 -31.26189 15.25732 
1 1 1    7    7    4 o  183.751   5.5350  277.371   16.659  297.828   24.611  260.073   22.631  189.968   7.8907  177.534   7.7640 12.43398 11.06992 
1 1 1    7    7    5 o  181.971   11.758  275.182   35.128  275.182   35.128   0.0000   0.0000  181.971   11.758  ?   ?       ?      ? 
1 1 1    7    7    6 o   73.565   10.684   74.115   12.127   89.238   13.024 -24.4973   33.257  103.951   7.6307   43.179   19.959 60.77201 21.36778 
1 1 1    7    7    7 o   98.493   23.889   88.239   38.234   0.0000   0.0000   88.239   38.234  ?   ?    98.493   23.889      ?      ? 
1 1 1    7    7    8 o   69.691   27.461   30.105   46.221   30.105   46.221   0.0000   0.0000   69.691   27.461  ?   ?       ?      ? 
1 1 1    7    7   10 o  126.462   7.1748  132.543   14.897   0.0000   0.0000  132.543   14.897  ?   ?   126.462   7.1748      ?      ? 
1 1 1    7    7   11 o   55.733   5.0511   24.321   4.1819   29.191   8.1172   22.562   4.8793   59.214   8.3492   52.253   5.6874 6.960907 10.10226 
1 1 1    7    7   12 o   45.054   5.4736   16.765   3.5788   18.207   6.7451   16.199   4.2221   45.856   9.2774   44.251   5.8112 1.604839 10.94718 
1 1 1    7    7   13 o   60.369   4.9677   30.478   4.5910   30.322   8.0969   30.553   5.5736   60.066   8.2101   60.672   5.5951 -0.6060486 9.935352 
1 1 1    7    7   14 o  110.740   4.8413  100.200   7.5465  108.516   15.557   97.641   8.6297  113.044   8.3821  108.437   4.8471 4.606903 9.682631 
1 1 1    7    7   15 o   94.555   4.7173   74.857   6.7317   75.919   12.231   74.395   8.0626   94.599   7.8750   94.511   5.1958 0.8800507E-01 9.434628 
1 1 1    7    7   16 o  118.544   4.6585  118.840   8.5870  117.117   14.640  119.743   10.602  117.379   7.5966  119.708   5.3943 -2.328857 9.317002 
1 1 1    7    7   17 o   51.723   11.145   30.797   8.9014   33.987   8.9814 -146.0325   66.869   62.871   8.7007   40.575   20.521 22.29634 22.28910 
1 1 1    7    7   18 o   20.089   5.7223   1.3404   2.4330   3.7669   5.3376   0.7040   2.7335   24.411   9.4133   15.767   6.5092 8.643866 11.44463 
1 1 1    7    7   19 o   42.964   6.2563   13.525   3.6400   23.392   8.1757   11.085   4.0651   50.522   10.207   35.407   7.2369 15.11431 12.51263 
1 1 1    7    7   20 o   92.841   5.3875   69.969   6.6435   83.584   15.097   66.699   7.3983   96.666   9.5119   89.015   5.0621 7.651047 10.77504 
1 1 1    7    8    0 o   46.215   10.773   8.9193   11.521   33.946   17.289 -11.0719   15.452   62.474   16.580   29.957   13.759 32.51648 21.54533 
1 1 1    7    8    1 o  155.641   5.0481  198.063   12.832  215.960   19.403  184.148   17.108  161.822   7.3027  149.459   6.9717 12.36278 10.09628 
1 1 1    7    8    2 o  146.116   7.9493  149.820   13.753  139.367   14.745  219.733   38.136  130.032   6.9066  162.199   14.320 -32.16751 15.89851 
1 1 1    7    8    3 o   39.462   8.2512   13.335   5.1741   13.335   5.1741   0.0000   0.0000   39.462   8.2512  ?   ?       ?      ? 
1 1 1    7    8    4 o  407.724   10.207  1378.85   68.329  1378.85   68.329   0.0000   0.0000  407.724   10.207  ?   ?       ?      ? 
1 1 1    7    8    6 o  163.573   10.193  219.268   26.772  198.745   33.888  253.348   43.669  153.928   13.409  173.218   15.355 -19.29002 20.38550 
1 1 1    7    8    7 o   98.576   7.2601   80.295   11.750   0.0000   0.0000   80.295   11.750  ?   ?    98.576   7.2601      ?      ? 
1 1 1    7    8    8 f   81.732   26.733   62.107   41.318   0.0000   0.0000   62.107   41.318  ?   ?    81.732   26.733      ?      ? 
1 1 1    7    8    9 o   68.814   5.6168   37.018   6.1469   30.175   7.6289   49.680   10.378   60.303   7.7052   77.324   8.1747 -17.02051 11.23365 
1 1 1    7    8   10 o   98.580   7.5516   80.785   12.223   80.785   12.223   0.0000   0.0000   98.580   7.5516  ?   ?       ?      ? 
1 1 1    7    8   11 o   75.003   15.185   48.987   9.7509   49.259   9.9158   41.028   53.687   76.894   7.8541   73.111   29.336 3.782326 30.36943 
1 1 1    7    8   12 o  121.845   5.2739  116.185   7.9216  136.592   19.896  112.341   8.6355  127.099   9.5343  116.590   4.5112 10.50903 10.54772 
1 1 1    7    8   13 o   21.904   5.7928   2.4064   2.3605   5.2561   5.2469   1.6833   2.6431   26.566   9.5003   17.242   6.6309 9.323439 11.58554 
1 1 1    7    8   14 o   98.712   4.2115   82.173   6.7424   74.002   10.019   88.936   9.1151   94.029   6.4898  103.395   5.3694 -9.365288 8.423052 
1 1 1    7    8   15 o  174.635   5.2067  250.644   11.572  267.410   27.228  246.948   12.784  176.693   9.3854  172.577   4.5117 4.115234 10.41349 
1 1 1    7    8   16 o  104.255   5.1025   87.688   7.1385  100.030   15.903   84.573   7.9886  107.733   8.9907  100.777   4.8280 6.955894 10.20498 
1 1 1    7    8   17 o   42.183   10.319   16.325   7.0882   16.325   7.0882   0.0000   0.0000   42.183   10.319  ?   ?       ?      ? 
1 1 1    7    8   18 o   82.802   4.8975   59.034   6.1781   57.370   10.891   59.824   7.5021   81.299   8.1589   84.306   5.4199 -3.006943 9.794985 
1 1 1    7    8   19 o   66.184   5.3209   36.595   5.0567   39.824   10.096   35.514   5.8423   67.389   9.1246   64.979   5.4762 2.409752 10.64171 
1 1 1    7    9    0 o   56.777   17.496   27.243   17.922   27.243   17.922   0.0000   0.0000   56.777   17.496  ?   ?       ?      ? 
1 1 1    7    9    1 o  154.464   5.8615  196.515   14.865  196.515   14.865   0.0000   0.0000  154.464   5.8615  ?   ?       ?      ? 
1 1 1    7    9    2 o   82.490   17.947   59.781   23.615   59.781   23.615   0.0000   0.0000   82.490   17.947  ?   ?       ?      ? 
1 1 1    7    9    3 o   67.337   7.3265   37.431   8.1001   37.431   8.1001   0.0000   0.0000   67.337   7.3265  ?   ?       ?      ? 
1 1 1    7    9    4 o  169.876   8.1284  238.748   22.671  238.748   22.671   0.0000   0.0000  169.876   8.1284  ?   ?       ?      ? 
1 1 1    7    9    5 o  153.315   12.531  196.381   31.543   0.0000   0.0000  196.381   31.543  ?   ?   153.315   12.531      ?      ? 
1 1 1    7    9    7 o   91.411   28.917   80.922   48.617   80.922   48.617   0.0000   0.0000   91.411   28.917  ?   ?       ?      ? 
1 1 1    7    9    8 f   33.778   6.2474   9.1461   3.5868   14.357   5.6468   5.6216   4.6440   40.786   8.6979   26.770   8.9703 14.01561 12.49483 
1 1 1    7    9    9 o  211.702   7.8062  372.954   27.133  372.954   27.133   0.0000   0.0000  211.702   7.8062  ?   ?       ?      ? 
1 1 1    7    9   10 o  124.594   6.1856  128.603   12.654  128.603   12.654   0.0000   0.0000  124.594   6.1856  ?   ?       ?      ? 
1 1 1    7    9   11 o   96.322   15.449   61.654   10.465   59.213   10.660  126.641   55.008   84.194   7.7115  108.451   29.919 -24.25679 30.89707 
1 1 1    7    9   12 o  136.066   4.5462  153.469   9.2145  156.240   17.158  152.346   10.923  136.501   7.6559  135.631   4.9052 0.8703613 9.092501 
1 1 1    7    9   13 o   55.364   5.4674   25.477   4.9699   0.0000   0.0000   25.477   4.9699  ?   ?    55.364   5.4674      ?      ? 
1 1 1    7    9   14 o   63.668   4.9821   33.797   4.6541   34.971   8.9039   33.356   5.4593   64.056   8.4661   63.280   5.2546 0.7766342 9.964175 
1 1 1    7    9   15 o  149.189   4.2031  186.402   10.285  177.379   14.177  196.428   14.943  145.388   5.9390  152.990   5.9490 -7.602173 8.406112 
1 1 1    7    9   16 o   53.246   6.1545   24.696   5.2085   24.625   7.9041   24.750   6.9246   52.614   9.4994   53.879   7.8277 -1.265144 12.30901 
1 1 1    7    9   17 o   44.535   6.7642   17.874   4.7514   18.237   7.3269   17.611   6.2419   44.685   10.210   44.385   8.8755 0.3008766 13.52834 
1 1 1    7    9   18 o   49.141   5.8696   20.365   4.7358   0.0000   0.0000   20.365   4.7358  ?   ?    49.141   5.8696      ?      ? 
1 1 1    7    9   19 f   33.523   5.8779   11.749   3.6471   1.3420   6.8150   15.925   4.3174   23.728   10.067   43.318   6.0703 -19.59015 11.75573 
1 1 1    7   10    0 o   68.398   11.514   38.152   12.857   59.685   20.701   24.632   16.404   82.840   15.797   53.955   16.757 28.88477 23.02873 
1 1 1    7   10    1 o  210.364   5.7256  358.410   18.005  347.976   21.279  384.713   33.784  205.403   6.3095  215.325   9.5560 -9.922119 11.45112 
1 1 1    7   10    2 o   40.426   10.090   6.3845   3.9957   5.6015   4.0828   24.146   19.446   26.290   8.3867   54.561   18.356 -28.27178 20.18085 
1 1 1    7   10    3 o  119.332   10.152  119.300   19.770  102.303   27.247  138.197   28.730  110.244   15.053  128.420   13.626 -18.17580 20.30422 
1 1 1    7   10    4 o  118.858   8.3968  111.575   13.383  107.089   14.948  129.707   30.051  113.746   8.0038  123.971   14.764 -10.22522 16.79366 
1 1 1    7   10    5 o   90.523   9.9605   73.548   10.129   74.887   11.035   66.388   25.522   95.105   7.0673   85.941   18.625 9.163826 19.92103 
1 1 1    7   10    6 o   79.721   5.1578   51.955   6.6655   48.355   8.6473   57.225   10.463   76.408   6.8929   83.034   7.6748 -6.625298 10.31569 
1 1 1    7   10    7 o  123.189   27.231  145.706   53.612  145.706   53.612   0.0000   0.0000  123.189   27.231  ?   ?       ?      ? 
1 1 1    7   10    9 o   93.150   5.0798   71.941   7.7595   68.605   10.659   75.702   11.317   90.864   7.1450   95.436   7.2227 -4.571800 10.15959 
1 1 1    7   10   10 o  155.954   5.1460  193.407   11.024  219.714   23.831  186.245   12.435  161.812   8.9702  150.096   5.0457 11.71538 10.29192 
1 1 1    7   10   11 o   42.979   6.4539   15.603   4.3690   20.148   6.9139   12.581   5.6370   48.106   9.0866   37.851   9.1677 10.25503 12.90783 
1 1 1    7   10   12 o  183.643   7.8080  284.920   23.542  284.920   23.542   0.0000   0.0000  183.643   7.8080  ?   ?       ?      ? 
1 1 1    7   10   13 o   78.151   4.7340   51.559   5.6380   50.724   9.9896   51.949   6.8296   77.337   7.8672   78.965   5.2677 -1.628075 9.467956 
1 1 1    7   10   14 o  104.263   5.6481   80.124   6.7227  111.007   19.160   75.788   7.1792  112.996   10.327   95.531   4.5771 17.46533 11.29629 
1 1 1    7   10   15 o   29.924   6.0604   8.1260   2.9602   6.0065   5.8884   8.8428   3.4243   28.019   10.060   31.828   6.7614 -3.808756 12.12076 
1 1 1    7   10   16 o   34.698   6.9162   11.030   4.0907   9.6831   6.5270   11.901   5.2497   33.055   10.610   36.342   8.8747 -3.287586 13.83249 
1 1 1    7   10   17 o   52.628   8.2984   24.101   7.1705   0.0000   0.0000   24.101   7.1705  ?   ?    52.628   8.2984      ?      ? 
1 1 1    7   10   18 f  103.365   4.7052   91.791   7.6579   87.119   12.569   94.549   9.6574  100.711   7.6011  106.019   5.5480 -5.307999 9.410461 
1 1 1    7   11    0 o   86.503   14.001   62.920   19.885   0.0000   0.0000   62.920   19.885  ?   ?    86.503   14.001      ?      ? 
1 1 1    7   11    1 o  160.164   7.0401  197.870   12.677  192.431   13.557  235.718   35.763  152.799   5.4038  167.529   13.002 -14.72993 14.08014 
1 1 1    7   11    2 o  245.839   5.0475  502.203   20.197  517.552   27.093  483.002   30.301  250.229   6.5945  241.450   7.6435 8.779083 10.09505 
1 1 1    7   11    3 o  163.153   7.0482  199.651   15.173  262.731   35.761  185.803   16.756  176.488   12.341  149.817   6.8118 26.67107 14.09634 
1 1 1    7   11    4 o   80.973   13.249   55.260   21.352   2.2053   29.796  111.266   30.613   48.369   20.799  113.577   16.417 -65.20786 26.49707 
1 1 1    7   11    7 o  124.973   5.2292  129.637   10.730  130.368   15.213  128.914   15.135  125.324   7.3935  124.622   7.3969 0.7013550 10.45841 
1 1 1    7   11    8 o  133.474   7.2730  148.107   15.938   0.0000   0.0000  148.107   15.938  ?   ?   133.474   7.2730      ?      ? 
1 1 1    7   11    9 o  157.715   7.5644  207.681   19.588  207.681   19.588   0.0000   0.0000  157.715   7.5644  ?   ?       ?      ? 
1 1 1    7   11   10 o   35.531   9.8110   9.8121   5.8060   12.121   5.8529 -132.5338   45.954   37.131   9.5472   33.930   17.143 3.201061 19.62195 
1 1 1    7   11   11 o   64.374   7.3634   34.945   7.7826   0.0000   0.0000   34.945   7.7826  ?   ?    64.374   7.3634      ?      ? 
1 1 1    7   11   12 f  107.722   16.444  134.747   13.918  109.232   60.527  136.171   14.301   88.190   32.168  127.253   6.8450 -39.06281 32.88789 
1 1 1    7   11   13 o  129.458   4.8353  138.997   9.0100  144.719   17.795  137.024   10.448  130.517   8.3040  128.400   4.9561 2.117020 9.670516 
1 1 1    7   11   14 o  101.496   5.1387   80.756   6.4623   97.957   16.192   77.496   7.0480  106.425   9.2663   96.567   4.4453 9.857956 10.27739 
1 1 1    7   11   15 o   22.893   5.8902   3.3847   3.2132  -2.1198   5.4148   6.3765   3.9920   18.716   8.4171   27.070   8.2421 -8.353662 11.78045 
1 1 1    7   11   16 o  108.954   4.6324  100.928   7.6475   99.960   13.697  101.367   9.2181  107.886   7.7327  110.021   5.1030 -2.134407 9.264714 
1 1 1    7   11   17 o   12.145   5.9839  -8.7651   1.2248  -8.7196   4.2430  -8.7692   1.2793   12.145   5.9839  ?   ?       ?      ? 
1 1 1    7   11   18 o  121.563   5.6997  118.128   7.8064  145.372   21.844  114.139   8.3584  126.307   10.533  116.819   4.3578 9.487801 11.39933 
1 1 1    7   12    0 o   71.776   12.527   46.372   14.925   34.195   20.874   59.108   21.347   62.052   18.837   81.500   16.519 -19.44806 25.05369 
1 1 1    7   12    1 o   84.497   11.747   62.830   15.557   67.628   24.094   59.400   20.373   86.992   17.476   82.003   15.703 4.989830 23.49461 
1 1 1    7   12    2 o  119.577   6.9199  111.460   8.7187  109.152   9.2379  130.284   26.380  115.058   4.8901  124.096   12.947 -9.037453 13.83980 
1 1 1    7   12    3 o  145.963   5.4510  157.222   11.735  223.647   23.698  135.641   13.508  163.877   8.8077  128.050   6.4249 35.82646 10.90207 
1 1 1    7   12    4 o   31.066   9.6107   3.2504   4.0809   3.4958   4.1555  -3.3981   21.629   22.894   8.4168   39.238   17.281 -16.34382 19.22136 
1 1 1    7   12    5 o  168.350   4.6486  228.489   10.995  247.033   22.774  222.853   12.555  172.309   8.0499  164.391   4.6516 7.918503 9.297234 
1 1 1    7   12    6 o  181.755   5.2459  265.970   13.952  294.100   27.284  256.009   16.236  187.564   8.8596  175.945   5.6202 11.61913 10.49186 
1 1 1    7   12    8 o   40.301   6.4417   14.340   4.1750   12.002   6.0396   16.480   5.7779   36.992   9.7910   43.611   8.3737 -6.619286 12.88345 
1 1 1    7   12    9 o  167.434   6.0791  226.392   13.851  254.916   30.208  218.798   15.586  172.635   10.657  162.234   5.8515 10.40155 12.15821 
1 1 1    7   12   10 o   37.265   12.386   0.8989   4.4659   0.6347   4.4991   18.644   36.878   19.626   8.2449   54.904   23.360 -35.27793 24.77266 
1 1 1    7   12   11 o  166.424   7.5982  234.229   20.762   0.0000   0.0000  234.229   20.762  ?   ?   166.424   7.5982      ?      ? 
1 1 1    7   12   12 o  115.962   32.757  177.754   65.118  177.754   65.118   0.0000   0.0000  115.962   32.757  ?   ?       ?      ? 
1 1 1    7   12   13 o   60.893   5.0918   33.000   4.8041   25.316   7.5779   38.164   6.2119   54.282   8.5025   67.503   5.6048 -13.22080 10.18368 
1 1 1    7   12   14 o  165.975   4.9885  231.961   11.936  237.653   23.385  229.956   13.880  166.042   8.5778  165.908   5.0955 0.1336670 9.977076 
1 1 1    7   12   15 o  120.538   5.4550  124.259   10.775  121.317   14.726  127.649   15.810  119.124   7.5290  121.952   7.8957 -2.827728 10.91001 
1 1 1    7   12   16 o   29.299   6.4692   6.1771   2.8919   10.620   6.5863   5.1161   3.2187   34.275   10.614   24.324   7.3997 9.950680 12.93840 
1 1 1    7   12   17 o   76.745   5.4935   49.505   6.9220   0.0000   0.0000   49.505   6.9220  ?   ?    76.745   5.4935      ?      ? 
1 1 1    7   13    0 o  140.428   11.652  176.431   24.115  159.769   43.911  183.626   28.856  133.632   20.013  147.225   11.938 -13.59265 23.30324 
1 1 1    7   13    1 o  194.710   5.7891  291.670   15.754  363.527   33.886  271.854   17.795  208.166   9.9146  181.255   5.9794 26.91023 11.57814 
1 1 1    7   13    2 o   41.202   11.635  -2.3473   14.876 -44.1969   24.353   22.562   18.788   30.031   14.703   52.372   18.036 -22.34024 23.26945 
1 1 1    7   13    3 o   70.632   8.7715   47.649   12.948  101.500   17.390 -19.3462   19.397  110.119   9.6185   31.146   14.671 78.97360 17.54304 
1 1 1    7   13    4 o   90.586   9.5019   76.483   11.509   82.180   13.440   60.818   22.287   99.244   8.2483   81.927   17.120 17.31651 19.00377 
1 1 1    7   13    5 o   25.654   4.6650   2.2771   2.9911  -7.7097   4.1764   12.793   4.2857   12.626   6.1616   38.681   7.0060 -26.05492 9.330035 
1 1 1    7   13    6 o   48.866   23.111 -35.6263   49.027 -35.6263   49.027   0.0000   0.0000   48.866   23.111  ?   ?       ?      ? 
1 1 1    7   13    7 o  117.463   5.2998  115.356   10.156  116.976   15.289  114.077   13.587  118.077   7.8863  116.848   7.0823 1.228516 10.59964 
1 1 1    7   13    8 o  172.117   7.6981  250.002   21.754  250.002   21.754   0.0000   0.0000  172.117   7.6981  ?   ?       ?      ? 
1 1 1    7   13   10 o   64.759   5.5406   34.144   5.7572   42.713   9.4486   29.084   7.2606   70.887   8.1183   58.632   7.5423 12.25488 11.08115 
1 1 1    7   13   11 o   28.183   6.5043   6.4162   3.3997   7.8824   5.4486   5.4815   4.3504   30.407   9.6872   25.960   8.6822 4.447004 13.00853 
1 1 1    7   13   13 o   80.395   5.5054   54.276   7.0783   59.352   11.582   51.250   8.9428   83.046   8.4943   77.745   7.0059 5.301010 11.01071 
1 1 1    7   13   14 o   68.208   5.0595   39.863   5.1673   38.926   9.4058   40.268   6.1840   67.115   8.5357   69.301   5.4349 -2.185684 10.11909 
1 1 1    7   13   15 o  121.745   4.9885  124.399   8.5752  130.845   17.423  122.338   9.8509  122.607   8.6549  120.883   4.9634 1.724243 9.977058 
1 1 1    7   13   16 o   55.111   5.9294   27.327   4.5606   24.865   8.6295   28.281   5.3721   52.211   10.432   58.012   5.6401 -5.801136 11.85873 
1 1 1    7   14    0 o  311.110   8.0129  794.250   36.502  765.993   42.547  873.043   71.047  302.885   8.5557  319.335   13.551 -16.45010 16.02571 
1 1 1    7   14    1 o  202.935   6.1174  341.761   20.108  356.373   31.373  331.573   26.196  206.346   9.2601  199.523   7.9964 6.822525 12.23489 
1 1 1    7   14    2 o  107.369   7.4690   98.398   11.827  100.166   14.030   94.058   21.984  109.682   7.7911  105.056   12.745 4.625702 14.93799 
1 1 1    7   14    3 o   47.112   8.1444   25.508   7.8575   35.034   8.5563 -25.7708   19.852   64.723   8.0517   29.501   14.160 35.22230 16.28876 
1 1 1    7   14    4 o   54.131   8.1080   24.588   7.2061   24.588   7.2061   0.0000   0.0000   54.131   8.1080  ?   ?       ?      ? 
1 1 1    7   14    5 o   85.982   7.5789   61.933   10.699   61.933   10.699   0.0000   0.0000   85.982   7.5789  ?   ?       ?      ? 
1 1 1    7   14    6 o   84.966   6.2121   60.251   8.6660   0.0000   0.0000   60.251   8.6660  ?   ?    84.966   6.2121      ?      ? 
1 1 1    7   14    7 o  149.868   7.6167  189.246   18.742  189.246   18.742   0.0000   0.0000  149.868   7.6167  ?   ?       ?      ? 
1 1 1    7   14    8 o   92.967   7.7151   73.008   11.776   73.008   11.776   0.0000   0.0000   92.967   7.7151  ?   ?       ?      ? 
1 1 1    7   14    9 o   95.755   22.009   96.574   33.877   0.0000   0.0000   96.574   33.877  ?   ?    95.755   22.009      ?      ? 
1 1 1    7   14   10 f   48.922   9.4356   21.258   7.3044   21.258   7.3044   0.0000   0.0000   48.922   9.4356  ?   ?       ?      ? 
1 1 1    7   14   13 o   56.427   7.9331   27.330   7.3497   0.0000   0.0000   27.330   7.3497  ?   ?    56.427   7.9331      ?      ? 
1 1 1    7   14   14 o   16.925   7.7796  -3.1824   4.9530  -3.1824   4.9530   0.0000   0.0000   16.925   7.7796  ?   ?       ?      ? 
1 1 1    7   14   15 o   34.657   7.0884   11.127   4.4266   7.1517   6.7851   14.072   5.8409   29.901   10.791   39.414   9.1944 -9.512352 14.17677 
1 1 1    7   15    0 o  123.670   6.4136  116.668   12.328  173.542   22.246   91.464   14.809  143.153   9.4650  104.186   8.6574 38.96654 12.82719 
1 1 1    7   15    1 o  225.688   6.8770  418.711   19.485  411.324   21.435  453.847   46.749  222.479   5.8682  228.898   12.439 -6.418747 13.75394 
1 1 1    7   15    2 o  130.838   10.415  141.312   21.579  111.959   26.628  197.472   36.831  112.606   14.402  149.070   15.048 -36.46379 20.82986 
1 1 1    7   15    3 o   87.202   5.2565   63.401   7.4342   66.703   11.562   61.073   9.7069   88.994   7.9126   85.410   6.9220 3.584633 10.51300 
1 1 1    7   15    4 o  162.802   7.6246  224.248   20.381  224.248   20.381   0.0000   0.0000  162.802   7.6246  ?   ?       ?      ? 
1 1 1    7   15    5 o  153.358   4.7590  196.645   11.980  191.739   16.761  201.769   17.130  151.398   6.7430  155.318   6.7174 -3.920105 9.517949 
1 1 1    7   15    6 o   78.296   5.3505   51.621   6.8410   52.783   10.266   50.693   9.1753   78.987   7.9158   77.606   7.2009 1.381226 10.70109 
1 1 1    7   15    7 o   34.204   9.8524   10.361   5.8342   10.361   5.8342   0.0000   0.0000   34.204   9.8524  ?   ?       ?      ? 
1 1 1    7   15    9 f   37.011   11.246   6.7274   5.3719   6.7724   5.4551   5.2848   30.873   28.615   9.7215   45.408   20.283 -16.79350 22.49248 
1 1 1    7   15   10 o   83.463   5.3388   59.161   7.3035   57.763   10.560   60.443   10.112   82.424   7.8035   84.501   7.2881 -2.076996 10.67760 
1 1 1    7   15   11 o   43.658   5.8395   7.3390   3.8259   40.050   9.5009   1.0079   4.1798   68.062   8.5020   19.255   8.0072 48.80693 11.67901 
1 1 1    7   15   12 o  123.528   7.7147  130.807   15.647  130.807   15.647   0.0000   0.0000  123.528   7.7147  ?   ?       ?      ? 
1 1 1    7   15   13 o   98.924   5.3711   82.435   8.3906   89.674   14.151   78.510   10.420  101.686   8.4759   96.162   6.5997 5.523697 10.74229 
1 1 1    7   15   14 o   67.634   5.9437   37.818   6.2811   45.362   11.043   34.209   7.6369   71.995   9.3417   63.272   7.3514 8.723682 11.88741 
1 1 1    7   16    0 o   57.105   9.4678   35.314   7.7779   39.863   8.6274   15.571   17.974   68.840   7.6331   45.371   17.329 23.46952 18.93556 
1 1 1    7   16    1 o  114.954   6.5103  116.422   11.091  122.988   13.358  101.842   19.903  121.280   6.7081  108.628   11.160 12.65158 13.02057 
1 1 1    7   16    2 o  190.252   7.9798  293.267   21.001  276.672   23.706  353.777   45.267  181.081   7.9736  199.423   13.825 -18.34290 15.95957 
1 1 1    7   16    3 o   59.163   9.6450   39.697   9.1227   48.176   10.421   11.884   18.874   75.287   8.4304   43.040   17.350 32.24699 19.29003 
1 1 1    7   16    4 o   55.601   5.4663   26.459   4.9333   22.762   7.1345   29.847   6.8290   51.683   8.4078   59.519   6.9881 -7.836739 10.93270 
1 1 1    7   16    5 o   68.890   27.710   52.979   48.025   52.979   48.025   0.0000   0.0000   68.890   27.710  ?   ?       ?      ? 
1 1 1    7   16    6 o   87.166   5.4790   63.041   7.5600   69.316   12.715   59.610   9.4026   90.144   8.5909   84.187   6.8024 5.956505 10.95795 
1 1 1    7   16    7 o   49.688   6.0793   21.811   4.7758   17.840   6.8528   25.562   6.6595   44.535   9.6506   54.841   7.3959 -10.30626 12.15869 
1 1 1    7   16    8 o   69.626   5.5108   40.972   6.2066   42.601   9.7158   39.849   8.0671   70.601   8.3816   68.650   7.1571 1.951035 11.02155 
1 1 1    7   16    9 o  109.936   8.1915  103.713   14.786  103.713   14.786   0.0000   0.0000  109.936   8.1915  ?   ?       ?      ? 
1 1 1    7   16   10 o   55.661   8.8916   26.892   8.1259   26.892   8.1259   0.0000   0.0000   55.661   8.8916  ?   ?       ?      ? 
1 1 1    7   16   11 o   56.510   9.1690   28.039   8.5071   28.039   8.5071   0.0000   0.0000   56.510   9.1690  ?   ?       ?      ? 
1 1 1    7   16   12 o   24.388   6.2617   4.1031   3.5603  -1.0329   5.8339   7.1511   4.4943   20.283   8.9515   28.494   8.7581 -8.210672 12.52334 
1 1 1    7   16   13 o   24.282   5.7114  -1.6815   3.1095   12.399   6.1169  -6.5881   3.6108   36.884   9.8955   11.680   5.7060 25.20456 11.42277 
1 1 1    7   17    0 f  102.428   7.7420   77.558   8.7885   73.106   9.3366  112.174   26.034   93.502   6.0818  111.354   14.240 -17.85204 15.48396 
1 1 1    7   17    1 o  120.139   7.3032  119.357   11.318  116.109   12.535  133.695   26.336  117.716   6.4854  122.562   13.088 -4.845551 14.60645 
1 1 1    7   17    2 o  110.136   7.4554  102.362   13.481  102.362   13.481   0.0000   0.0000  110.136   7.4554  ?   ?       ?      ? 
1 1 1    7   17    3 o   25.477   9.0918   4.9091   4.8030   4.9091   4.8030   0.0000   0.0000   25.477   9.0918  ?   ?       ?      ? 
1 1 1    7   17    5 o   41.452   20.442 -61.3797   49.904 -61.3797   49.904   0.0000   0.0000   41.452   20.442  ?   ?       ?      ? 
1 1 1    7   17    6 o   55.439   5.5675   24.993   4.9285   31.315   8.2291   21.457   6.1544   60.563   8.2757   50.316   7.4497 10.24715 11.13491 
1 1 1    7   17    7 o   74.413   13.198   74.723   10.811  -2.4443   61.436   77.189   10.982   53.443   25.448   95.384   7.0125 -41.94138 26.39616 
1 1 1    7   17    8 o   59.887   22.678   41.694   30.616   0.0000   0.0000   41.694   30.616  ?   ?    59.887   22.678      ?      ? 
1 1 1    7   17    9 o   51.415   6.2620   23.725   5.0593   20.069   7.5268   26.737   6.8331   46.917   10.072   55.914   7.4432 -8.996803 12.52395 
1 1 1    7   17   10 o   69.197   15.945   39.403   8.1776  103.219   67.248   38.445   8.2387   71.504   30.996   66.890   7.5017 4.613976 31.89044 
1 1 1    7   17   11 o   77.621   8.7489   52.910   11.150   52.910   11.150   0.0000   0.0000   77.621   8.7489  ?   ?       ?      ? 
1 1 1    7   17   12 o   42.107   10.995   16.755   7.6834   16.755   7.6834   0.0000   0.0000   42.107   10.995  ?   ?       ?      ? 
1 1 1    7   18    0 o   77.015   9.4292   48.494   8.2008   46.020   8.8201   64.279   22.277   73.687   7.2904   80.343   17.392 -6.656700 18.85832 
1 1 1    7   18    1 o  112.510   9.9633  114.358   17.975  124.426   29.083  108.134   22.865  115.349   15.357  109.672   12.698 5.677246 19.92654 
1 1 1    7   18    3 o   85.097   6.8311   61.144   9.5444   0.0000   0.0000   61.144   9.5444  ?   ?    85.097   6.8311      ?      ? 
1 1 1    7   18    4 o   70.240   5.2429   42.121   6.0254   38.502   8.5669   45.664   8.4761   67.121   7.7736   73.359   7.0372 -6.238045 10.48582 
1 1 1    7   18    5 o   95.834   10.010   92.789   13.968  120.598   18.666   57.401   21.056  117.183   9.7015   74.485   17.512 42.69862 20.02003 
1 1 1    7   18    6 o   38.078   6.6176   12.028   4.0071   17.888   6.8496   8.9785   4.9408   44.456   9.6603   31.700   9.0471 12.75598 13.23519 
1 1 1    7   18    7 o   48.080   6.1645   17.993   4.5198   29.346   8.1986   13.036   5.4174   58.147   8.5877   38.013   8.8462 20.13401 12.32901 
1 1 1    7   18    8 o   68.547   5.8325   39.824   6.3933   45.060   10.520   36.757   8.0506   71.712   8.9348   65.381   7.4996 6.330940 11.66508 
1 1 1    7   18    9 f   51.772   6.3716   23.880   5.1752   24.237   8.1991   23.643   6.6723   51.304   10.093   52.241   7.7791 -0.9369240 12.74311 
1 1 1    7   18   10 o   68.701   6.0317   39.655   6.6569   30.007   8.6970   53.305   10.344   58.691   9.0252   78.711   8.0045 -20.01955 12.06341 
1 1 1    7   19    0 o   55.572   10.316   26.823   7.0537   25.872   7.5107   33.935   20.536   54.747   8.3556   56.396   18.863 -1.649254 20.63113 
1 1 1    7   19    1 o   71.772   10.162   54.119   8.9230   56.949   9.8510   41.187   21.059   81.703   7.3435   61.841   18.950 19.86187 20.32341 
1 1 1    7   19    2 o   41.182   17.474   9.3721   20.537   0.0000   0.0000   9.3721   20.537  ?   ?    41.182   17.474      ?      ? 
1 1 1    7   19    3 o   32.195   6.5560   9.0804   3.5751   10.299   5.8052   8.3360   4.5377   33.802   9.8545   30.588   8.6495 3.214396 13.11200 
1 1 1    7   19    4 o   25.835   10.495  -2.6247   2.0697 -38.5082   47.053  -2.5551   2.0717   41.802   20.459   9.8685   4.6916 31.93312 20.99019 
1 1 1    7   19    6 o   46.001   6.3693   17.065   4.5540   25.760   7.9723   12.854   5.5484   54.336   8.9362   37.665   9.0784 16.67083 12.73868 
1 1 1    7   19    7 o   42.991   6.8018   17.236   4.6502   15.254   7.1364   18.699   6.1304   40.339   10.627   45.642   8.4932 -5.302448 13.60370 
1 1 1    7   19    8 o   33.128   10.120   6.3549   6.4446   8.0641   6.5803 -33.8312   31.907   30.916   10.672   35.340   17.198 -4.423166 20.24036 
1 1 1    7   20    0 o   46.195   9.4825   19.330   6.9511   19.330   6.9511   0.0000   0.0000   46.195   9.4825  ?   ?       ?      ? 
1 1 1    7   20    1 o  114.125   14.539  124.579   27.243   0.0000   0.0000  124.579   27.243  ?   ?   114.125   14.539      ?      ? 
1 1 1    7   20    2 o   43.689   9.5928   20.770   7.1505   23.512   7.4997  -6.6289   23.709   51.117   9.2776   36.261   16.793 14.85601 19.18555 
1 1 1    7   20    3 o   81.779   7.4972   57.728   10.067   57.728   10.067   0.0000   0.0000   81.779   7.4972  ?   ?       ?      ? 
1 1 1    7   20    4 f   61.267   27.161   56.904   54.299   56.904   54.299   0.0000   0.0000   61.267   27.161  ?   ?       ?      ? 
1 1 1    7   20    5 o   91.743   5.3364   72.263   7.9163   70.558   12.207   73.500   10.400   90.459   8.2190   93.028   6.8087 -2.569046 10.67286 
1 1 1    7   20    6 o   59.287   6.5315   31.242   5.9654   20.788   7.9934   44.383   8.9620   47.044   10.602   71.531   7.6309 -24.48624 13.06307 
1 1 1    7   21    0 o   30.689   9.8547   2.3367   5.1708   2.2315   5.3060   4.3236   23.054   22.385   9.1349   38.993   17.465 -16.60798 19.70935 
1 1 1    7   21    1 o   53.969   6.6784   24.788   5.5929   15.806   7.1210   39.250   9.0358   40.963   10.530   66.974   8.2172 -26.01020 13.35670 
1 1 1    8    0    0 o  133.323   7.2818  149.038   22.233  149.038   22.233  149.038   22.233  133.323   10.298  133.323   10.298 -0.000000 0.000000 
1 1 1    8    0    1 o  111.656   9.9115  107.730   24.598  107.730   24.598  107.730   24.598  111.656   14.017  111.656   14.017 -0.000000 0.000000 
1 1 1    8    0    3 f  202.402   10.837  345.172   50.259  345.172   50.259  345.172   50.259  202.402   15.326  202.402   15.326 -0.000000 0.000000 
1 1 1    8    0    4 f  210.946   6.6289  368.759   32.323  368.759   32.323  368.759   32.323  210.946   9.3747  210.946   9.3747 0.000000 0.000000 
1 1 1    8    0    5 o   35.597   16.218   0.9585   30.958   0.9585   30.958   0.9585   30.958   35.597   22.935   35.597   22.935 -0.000000 0.000000 
1 1 1    8    0    6 o   52.098   19.954   33.002   33.818   33.002   33.818   33.002   33.818   52.098   28.219   52.098   28.219 0.000000 0.000000 
1 1 1    8    0    7 o   55.100   23.414   29.275   54.039   29.275   54.039   29.275   54.039   55.100   33.113   55.100   33.113 0.000000 0.000000 
1 1 1    8    0   10 o  184.974   4.7916  283.193   20.517  283.193   20.517  283.193   20.517  184.974   6.7763  184.974   6.7763 -0.000000 0.000000 
1 1 1    8    0   14 o   99.411   26.863  135.810   58.481  135.810   58.481  135.810   58.481   99.411   37.990   99.411   37.990 0.000000 0.000000 
1 1 1    8    0   16 o   21.730   7.8235   5.8800   4.9577   5.8800   4.9577   5.8800   4.9577   21.730   11.064   21.730   11.064 0.000000 0.000000 
1 1 1    8    0   17 o   65.948   6.0127   38.132   8.7862   38.132   8.7862   38.132   8.7862   65.948   8.5033   65.948   8.5033 -0.000000 0.000000 
1 1 1    8    0   18 o   87.641   5.6738   66.038   11.324   66.038   11.324   66.038   11.324   87.641   8.0240   87.641   8.0240 0.000000 0.000000 
1 1 1    8    0   19 o   60.599   4.2833   31.455   5.8888   31.455   5.8888   31.455   5.8888   60.599   6.0575   60.599   6.0575 0.000000 0.000000 
1 1 1    8    0   20 o   41.297   5.3833   15.634   4.6451   15.634   4.6451   15.634   4.6451   41.297   7.6131   41.297   7.6131 0.000000 0.000000 
1 1 1    8    1    0 o  142.102   8.6365  166.620   20.150   0.0000   0.0000  166.620   20.150  ?   ?   142.102   8.6365      ?      ? 
1 1 1    8    1    1 f  168.302   6.2104  205.596   12.547  277.425   33.668  194.012   13.521  183.027   11.204  153.576   5.3622 29.45177 12.42085 
1 1 1    8    1    2 o  253.055   8.8109  523.523   30.093  517.241   33.896  546.904   65.394  250.361   8.2460  255.748   15.573 -5.387421 17.62180 
1 1 1    8    1    3 o  122.089   16.480  125.835   32.029   94.109   41.843  170.729   49.774  102.558   25.062  141.620   21.406 -39.06213 32.95917 
1 1 1    8    1    4 o   42.447   19.238 -15.1185   28.930 -15.1185   28.930   0.0000   0.0000   42.447   19.238  ?   ?       ?      ? 
1 1 1    8    1    5 o  211.732   7.7111  371.721   26.795  372.859   38.494  370.651   37.320  212.017   11.058  211.448   10.750 0.5688934 15.42213 
1 1 1    8    1    6 o   80.237   16.646   55.147   24.778   29.234   34.920   81.423   35.164   64.999   24.303   95.475   22.755 -30.47587 33.29269 
1 1 1    8    1    7 o  111.890   20.436  105.385   38.631  175.024   62.880   63.165   48.960  138.064   28.676   85.715   29.124 52.34924 40.87251 
1 1 1    8    1    8 o  131.301   14.117  133.801   12.818  132.045   13.128  169.697   59.362  126.539   6.3188  136.063   27.518 -9.523880 28.23391 
1 1 1    8    1    9 o  197.630   8.6633  324.589   28.111   0.0000   0.0000  324.589   28.111  ?   ?   197.630   8.6633      ?      ? 
1 1 1    8    1   10 o  210.808   9.7015  371.118   33.579   0.0000   0.0000  371.118   33.579  ?   ?   210.808   9.7015      ?      ? 
1 1 1    8    1   11 o   72.134   7.3447   43.234   8.6986   0.0000   0.0000   43.234   8.6986  ?   ?    72.134   7.3447      ?      ? 
1 1 1    8    1   12 o  228.129   7.9005  433.661   29.592   0.0000   0.0000  433.661   29.592  ?   ?   228.129   7.9005      ?      ? 
1 1 1    8    1   13 o  139.747   8.5723  164.266   19.669   0.0000   0.0000  164.266   19.669  ?   ?   139.747   8.5723      ?      ? 
1 1 1    8    1   14 o   55.374   15.516   15.940   6.2761   15.557   6.3107   50.564   59.996   41.838   9.4144   68.909   29.569 -27.07147 31.03154 
1 1 1    8    1   15 o   50.274   8.9929   22.180   7.1506   22.180   7.1506   0.0000   0.0000   50.274   8.9929  ?   ?       ?      ? 
1 1 1    8    1   16 f   55.160   5.8542   25.919   5.3017   26.033   7.5330   25.806   7.4629   55.276   8.3004   55.044   8.2576 0.2310905 11.70832 
1 1 1    8    1   17 o   16.792   4.7965  -1.2177   2.0172   4.1001   3.9214  -3.1311   2.3523   23.242   8.2236   10.342   4.9395 12.90044 9.593044 
1 1 1    8    1   18 o   19.472   5.5068   1.2437   2.4470   3.6382   4.6453   0.3240   2.8788   23.355   8.8360   15.589   6.5745 7.765719 11.01356 
1 1 1    8    1   19 o   41.819   10.004   16.029   6.7763   16.029   6.7763   0.0000   0.0000   41.819   10.004  ?   ?       ?      ? 
1 1 1    8    1   20 f   42.261   5.7367   16.376   3.7643   18.505   4.8658   13.204   5.9408   46.641   6.3540   37.880   9.5534 8.760841 11.47349 
1 1 1    8    2    0 o  422.614   6.8729  1474.09   47.421  1459.09   63.626  1492.84   71.127  420.338   9.2193  424.891   10.196 -4.552948 13.74581 
1 1 1    8    2    1 o  103.393   15.986   96.820   22.600  100.410   25.492   83.637   48.849  109.788   14.142   96.998   28.674 12.79064 31.97177 
1 1 1    8    2    2 o  206.419   10.118  324.327   25.534  310.052   27.713  404.543   65.696  193.753   8.7116  219.084   18.264 -25.33078 20.23514 
1 1 1    8    2    3 o  211.109   9.6718  355.740   27.401  399.106   61.000  344.778   30.670  217.967   17.045  204.251   9.1455 13.71596 19.34367 
1 1 1    8    2    4 o  154.298   9.9115  179.690   23.875  131.207   29.072  280.134   41.845  125.367   14.124  183.229   13.909 -57.86258 19.82309 
1 1 1    8    2    5 o   50.299   14.742   1.3585   21.306 -21.6729   31.238   21.392   29.134   42.441   19.519   58.157   22.098 -15.71593 29.48415 
1 1 1    8    2    6 o  173.813   11.029  254.364   30.932  255.974   40.291  252.053   48.270  174.875   14.033  172.750   17.019 2.124817 22.05781 
1 1 1    8    2    7 o  235.028   8.4150  462.169   32.353  497.578   45.208  424.998   46.319  244.477   11.262  225.579   12.506 18.89784 16.83001 
1 1 1    8    2    8 o  112.914   14.798  122.853   10.962  124.014   11.220   98.540   51.334  122.697   5.5698  103.132   29.067 19.56471 29.59629 
1 1 1    8    2    9 o  101.520   4.9851   83.769   8.1541   93.331   13.102   77.723   10.418  106.101   7.5209   96.939   6.5454 9.161934 9.970249 
1 1 1    8    2   10 o  146.011   7.6013  176.856   18.223   0.0000   0.0000  176.856   18.223  ?   ?   146.011   7.6013      ?      ? 
1 1 1    8    2   11 o   81.661   5.4162   54.467   7.1425   50.375   9.1697   60.779   11.389   77.895   7.1697   85.427   8.1202 -7.531799 10.83248 
1 1 1    8    2   12 o   92.012   7.4710   70.412   11.286   0.0000   0.0000   70.412   11.286  ?   ?    92.012   7.4710      ?      ? 
1 1 1    8    2   13 f  136.931   5.9143  157.095   13.235  162.823   19.828  152.492   17.775  139.050   8.6849  134.812   8.0305 4.237808 11.82860 
1 1 1    8    2   14 o   67.379   29.204   47.469   59.682   0.0000   0.0000   47.469   59.682  ?   ?    67.379   29.204      ?      ? 
1 1 1    8    2   15 f  103.075   5.4229   86.066   8.4800  100.253   15.741   80.266   10.066  108.282   8.8538   97.868   6.2641 10.41365 10.84571 
1 1 1    8    2   16 o   94.501   4.4845   75.853   6.8112   70.453   10.552   79.710   8.9175   91.336   7.0367   97.665   5.5612 -6.328911 8.968925 
1 1 1    8    2   17 o   77.729   11.727   95.495   17.900  111.929   18.466 -160.4845   72.878  113.469   9.9117   41.988   21.257 71.48119 23.45430 
1 1 1    8    2   18 o   74.472   4.8784   47.353   5.6081   46.273   9.6697   47.900   6.8841   73.393   8.0246   75.552   5.5497 -2.158958 9.756714 
1 1 1    8    2   19 o   62.301   5.6511   32.669   5.7805   0.0000   0.0000   32.669   5.7805  ?   ?    62.301   5.6511      ?      ? 
1 1 1    8    2   20 o   68.297   5.8827   40.773   6.5861   37.761   9.1625   43.994   9.4737   65.593   8.5078   71.001   8.1267 -5.408211 11.76545 
1 1 1    8    3    0 o  158.219   10.822  212.391   22.267  214.543   24.906  203.818   49.702  161.114   9.4153  155.324   19.490 5.790192 21.64462 
1 1 1    8    3    1 o  307.650   8.8796  764.394   34.851  751.520   38.481  823.140   82.202  301.835   7.7649  313.465   15.972 -11.63000 17.75926 
1 1 1    8    3    2 o  239.136   9.5279  474.854   36.919  467.497   48.293  485.202   57.271  237.176   12.401  241.095   14.468 -3.919235 19.05577 
1 1 1    8    3    3 o   61.780   15.177   30.339   20.194 -16.1827   41.906   44.409   23.046   52.292   23.475   71.268   19.244 -18.97578 30.35461 
1 1 1    8    3    4 o  140.471   10.107  164.379   23.033  132.307   31.581  200.830   33.668  125.693   15.303  155.249   13.208 -29.55616 20.21464 
1 1 1    8    3    5 o  104.648   13.856   95.334   22.976   65.746   31.831  127.520   33.198   86.078   22.331  123.218   16.410 -37.13977 27.71226 
1 1 1    8    3    6 o  111.330   12.583   89.994   10.108   88.097   10.359  127.731   46.200  103.395   6.1021  119.266   24.415 -15.87109 25.16602 
1 1 1    8    3    7 o  212.410   7.8811  316.179   21.768  481.800   53.819  283.785   23.802  239.575   13.682  185.245   7.8258 54.32993 15.76225 
1 1 1    8    3    8 o   89.027   13.754  100.835   14.092  110.084   14.799   10.797   46.172  115.378   7.8119   62.676   26.376 52.70203 27.50849 
1 1 1    8    3    9 o   66.863   14.748   33.406   7.9902   33.469   8.0899   30.924   51.057   63.493   7.7603   70.233   28.458 -6.740002 29.49680 
1 1 1    8    3   10 o   74.039   7.5757   45.479   9.2092   45.479   9.2092   0.0000   0.0000   74.039   7.5757  ?   ?       ?      ? 
1 1 1    8    3   11 o  160.412   7.5285  213.676   19.828  213.676   19.828   0.0000   0.0000  160.412   7.5285  ?   ?       ?      ? 
1 1 1    8    3   12 o   70.228   5.3609   40.976   6.1779   42.828   8.8942   39.250   8.5876   71.763   7.5487   68.692   7.6142 3.070564 10.72185 
1 1 1    8    3   14 o   81.070   4.7366   54.955   5.8683   55.559   10.421   54.674   7.1015   81.084   7.8274   81.057   5.3361 0.2674103E-01 9.473221 
1 1 1    8    3   15 o   92.955   7.6761   73.186   11.715   73.186   11.715   0.0000   0.0000   92.955   7.6761  ?   ?       ?      ? 
1 1 1    8    3   16 o   95.466   5.4504   69.024   6.5833   91.988   16.387   64.605   7.1889  102.895   9.7002   88.038   4.9734 14.85606 10.90084 
1 1 1    8    3   17 o   79.677   5.5874   53.516   7.2203   58.418   11.293   50.127   9.3903   82.555   8.3317   76.799   7.4470 5.755707 11.17478 
1 1 1    8    3   18 o   70.123   5.3684   36.236   5.1216   53.422   11.783   32.232   5.6869   78.292   9.1663   61.954   5.5907 16.33788 10.73671 
1 1 1    8    3   19 o   58.807   5.7998   29.209   5.6000   0.0000   0.0000   29.209   5.6000  ?   ?    58.807   5.7998      ?      ? 
1 1 1    8    3   20 o   48.309   6.0957   21.583   4.3065   18.986   7.6272   22.798   5.2178   44.889   10.530   51.730   6.1434 -6.840477 12.19140 
1 1 1    8    4    0 o  214.844   7.3594  318.052   20.412  494.660   51.185  284.657   22.258  243.873   12.783  185.814   7.2957 58.05901 14.71872 
1 1 1    8    4    1 o  150.279   7.8288  184.179   19.034  170.622   24.551  204.604   30.135  143.543   10.417  157.014   11.690 -13.47060 15.65768 
1 1 1    8    4    2 o   49.365   13.324   5.0892   15.235   32.875   26.917  -8.0079   18.480   63.917   21.595   34.814   15.611 29.10276 26.64721 
1 1 1    8    4    3 o  182.546   8.3909  276.611   24.927  229.930   34.420  328.100   36.149  166.223   12.612  198.870   11.071 -32.64746 16.78181 
1 1 1    8    4    4 o  278.664   7.1780  620.756   31.327  573.700   38.265  716.392   54.552  263.492   8.8450  293.835   11.308 -30.34348 14.35600 
1 1 1    8    4    5 o   70.996   11.570   60.927   10.574   67.884   11.182   2.0767   32.521   90.680   7.5102   51.311   21.887 39.36919 23.13958 
1 1 1    8    4    6 o  193.895   8.2188  295.980   24.999  371.970   43.872  259.443   30.421  211.055   12.660  176.734   10.484 34.32120 16.43763 
1 1 1    8    4    7 f  105.315   13.524   78.538   9.9020   76.739   10.117  119.448   48.248   96.458   6.3883  114.172   26.283 -17.71339 27.04778 
1 1 1    8    4    8 o  151.039   10.882  213.538   24.054  288.066   32.044  117.347   36.405  185.743   10.508  116.334   19.060 69.40929 21.76416 
1 1 1    8    4    9 o  111.495   14.608   70.099   9.2772   67.663   9.3892  170.374   60.233   90.450   6.3224  132.540   28.524 -42.08929 29.21623 
1 1 1    8    4   10 f   83.763   15.831   55.961   9.6215   55.527   9.7708   69.860   55.266   81.790   7.2760   85.736   30.815 -3.945938 31.66198 
1 1 1    8    4   11 o   95.312   5.0647   74.127   7.6485   80.309   12.812   70.704   9.5337   98.224   7.9444   92.401   6.2842 5.822441 10.12935 
1 1 1    8    4   12 f   54.398   6.1763   23.287   5.1919   16.846   6.4577   35.062   8.7312   44.020   9.2298   64.776   8.2096 -20.75646 12.35258 
1 1 1    8    4   13 o   85.073   7.6388   60.676   10.670   0.0000   0.0000   60.676   10.670  ?   ?    85.073   7.6388      ?      ? 
1 1 1    8    4   14 o   82.629   4.6867   56.942   5.9205   57.402   10.502   56.727   7.1681   82.606   7.7434   82.653   5.2821 -0.4731750E-01 9.373364 
1 1 1    8    4   15 o   76.884   4.5967   50.342   5.7079   42.066   8.3242   57.686   7.8418   70.649   7.1763   83.120   5.7461 -12.47137 9.193331 
1 1 1    8    4   16 o  111.335   4.9352  103.274   8.0347  108.832   15.512  101.237   9.3930  112.586   8.3916  110.085   5.1968 2.500908 9.870447 
1 1 1    8    4   17 o  105.480   5.1067   90.844   7.4275  101.991   15.867   87.716   8.4052  108.485   8.9083  102.475   4.9956 6.009964 10.21346 
1 1 1    8    4   18 o   62.638   5.2028   31.826   4.7530   37.531   9.4419   29.890   5.5008   65.670   8.7570   59.607   5.6207 6.063053 10.40562 
1 1 1    8    4   19 o   26.604   6.6942   4.9474   3.7794   8.8797   5.8660   2.1566   4.9418   31.449   10.055   21.759   8.8404 9.689724 13.38846 
1 1 1    8    5    0 f   68.177   11.637   39.941   12.739   44.584   19.839   36.684   16.618   71.439   17.135   64.914   15.752 6.525093 23.27467 
1 1 1    8    5    1 o  156.871   5.9988  192.414   13.014  223.746   28.050  183.820   14.691  164.333   10.396  149.409   5.9887 14.92368 11.99757 
1 1 1    8    5    2 o  138.491   9.2262  155.815   20.685  136.831   26.672  184.467   32.767  128.224   12.669  148.758   13.416 -20.53360 18.45240 
1 1 1    8    5    3 o   57.381   15.068   23.482   18.409  -6.8531   39.835   31.720   20.759   53.600   23.533   61.162   18.827 -7.562061 30.13673 
1 1 1    8    5    4 o   95.600   10.811   86.889   12.834   93.423   14.534   63.770   27.339  106.317   8.3264   84.882   19.954 21.43582 21.62118 
1 1 1    8    5    5 o  199.485   8.9712  330.077   28.938  343.870   45.404  320.641   37.554  202.717   13.642  196.253   11.655 6.464203 17.94238 
1 1 1    8    5    6 o  186.675   15.129  294.015   46.369   0.0000   0.0000  294.015   46.369  ?   ?   186.675   15.129      ?      ? 
1 1 1    8    5    7 o   53.900   13.752   15.007   5.9043   14.746   5.9662   27.401   41.104   41.387   9.0336   66.414   25.979 -25.02709 27.50475 
1 1 1    8    5    8 o   45.373   11.253   18.171   6.5934   20.070   6.6538 -85.1220   49.067   48.402   8.6922   42.344   20.760 6.057949 22.50609 
1 1 1    8    5    9 o   60.582   12.051   41.272   8.7926   44.261   8.9316 -52.5390   50.034   73.060   7.4458   48.105   22.922 24.95560 24.10112 
1 1 1    8    5   10 o  197.623   11.096  341.721   29.900  345.176   34.093  330.209   62.232  202.727   10.243  192.518   19.688 10.20882 22.19298 
1 1 1    8    5   11 o   74.814   14.272   60.808   11.008   63.139   11.244   7.0125   54.015   87.057   7.8663   62.571   27.438 24.48625 28.54377 
1 1 1    8    5   12 o   77.705   4.5839   51.133   5.6475   46.601   9.0288   54.046   7.2383   74.672   7.3644   80.739   5.4603 -6.067154 9.167794 
1 1 1    8    5   13 o   65.445   5.5304   35.664   5.9425   0.0000   0.0000   35.664   5.9425  ?   ?    65.445   5.5304      ?      ? 
1 1 1    8    5   14 o   49.295   5.4163   20.882   3.9588   20.569   6.9880   21.029   4.8040   48.385   9.1312   50.205   5.8279 -1.820351 10.83257 
1 1 1    8    5   15 o  164.653   4.4517  224.745   10.458  231.520   20.889  222.479   12.080  165.507   7.6872  163.799   4.4919 1.708511 8.903373 
1 1 1    8    5   16 o   99.465   4.9390   81.179   7.0192   88.567   14.164   78.775   8.0813  101.711   8.4818   97.218   5.0628 4.492912 9.877938 
1 1 1    8    5   17 o   44.036   5.7649   16.244   3.6669   18.757   7.0718   15.320   4.2885   45.464   9.7651   42.608   6.1303 2.856510 11.52982 
1 1 1    8    5   18 o   39.521   9.0459   14.213   5.7430   0.0000   0.0000   14.213   5.7430  ?   ?    39.521   9.0459      ?      ? 
1 1 1    8    5   19 o   49.942   5.5373   18.796   3.9792   27.367   8.3898   16.308   4.5200   55.972   9.1293   43.911   6.2693 12.06071 11.07469 
1 1 1    8    6    0 o  117.810   7.6934  114.015   14.780  123.959   22.549  106.523   19.571  122.234   11.236  113.386   10.513 8.848244 15.38686 
1 1 1    8    6    1 o   32.161   15.201 -23.7928   21.144 -23.7928   21.144   0.0000   0.0000   32.161   15.201  ?   ?       ?      ? 
1 1 1    8    6    2 o  169.000   7.5517  199.229   18.201  166.881   20.507  319.277   39.506  142.092   8.7901  195.908   12.282 -53.81538 15.10344 
1 1 1    8    6    3 o  242.372   8.7739  477.344   33.263  450.851   40.723  530.455   57.659  233.016   10.644  251.729   13.951 -18.71294 17.54776 
1 1 1    8    6    4 o  194.708   8.4283  315.124   26.633  320.591   41.033  311.144   35.011  195.958   12.753  193.458   11.022 2.499405 16.85661 
1 1 1    8    6    5 o  147.722   8.4026  184.645   16.524  186.463   18.626  177.928   35.801  150.192   7.5534  145.252   15.012 4.940186 16.80516 
1 1 1    8    6    6 o   92.026   16.438   68.523   34.442 -36.3627   52.891  145.747   45.383   54.110   25.067  129.942   21.272 -75.83190 32.87658 
1 1 1    8    6    7 o   95.853   13.586  108.572   17.477  127.998   19.661   35.418   38.153  123.883   9.6662   67.822   25.394 56.06141 27.17157 
1 1 1    8    6    8 o  225.654   8.5487  431.474   31.357  447.411   42.011  411.427   47.120  230.855   11.084  220.453   13.018 10.40184 17.09731 
1 1 1    8    6    9 o   90.571   19.371   77.837   30.310   69.942   37.831   91.990   50.653   85.342   25.235   95.799   29.395 -10.45649 38.74147 
1 1 1    8    6   10 o   58.633   16.268   4.4682   4.6002   3.9160   4.6155   87.389   56.557   24.158   8.8720   93.108   31.304 -68.95038 32.53677 
1 1 1    8    6   11 f  129.612   7.4993  139.801   15.959  139.801   15.959   0.0000   0.0000  129.612   7.4993  ?   ?       ?      ? 
1 1 1    8    6   12 o   48.326   5.1111   17.202   3.6103   24.940   7.4224   14.804   4.1321   54.453   8.3020   42.198   5.9640 12.25507 10.22215 
1 1 1    8    6   13 o   83.277   4.9942   54.593   5.7823   65.404   12.415   51.599   6.5343   87.743   8.6179   78.811   5.0498 8.932701 9.988449 
1 1 1    8    6   14 o   28.855   5.7353   7.8306   2.9019   3.6477   5.3137   9.6082   3.4641   24.433   9.4005   33.278   6.5733 -8.844755 11.47070 
1 1 1    8    6   15 o   57.675   8.4056   28.465   7.9597   28.465   7.9597   0.0000   0.0000   57.675   8.4056  ?   ?       ?      ? 
1 1 1    8    6   16 o   27.115   6.4684   6.0561   3.4514   4.4674   5.3477   7.1904   4.5185   25.442   9.5109   28.787   8.7696 -3.345673 12.93688 
1 1 1    8    6   17 o  112.015   4.5289  106.734   8.0143  103.386   13.139  108.717   10.113  110.146   7.2656  113.884   5.4087 -3.738190 9.057738 
1 1 1    8    6   18 o   37.360   6.8552   12.213   4.0501   0.0000   0.0000   12.213   4.0501  ?   ?    37.360   6.8552      ?      ? 
1 1 1    8    6   19 f   68.629   5.2333   39.261   5.2586   43.175   10.215   37.850   6.1337   70.229   8.8593   67.028   5.5735 3.201492 10.46669 
1 1 1    8    7    0 o  224.407   5.1075  406.797   18.042  386.336   22.270  445.863   30.773  216.513   6.2648  232.300   8.0683 -15.78662 10.21495 
1 1 1    8    7    1 o  101.702   10.022   91.097   15.562   72.750   24.187  104.056   20.328   91.518   16.713  111.885   11.066 -20.36653 20.04403 
1 1 1    8    7    2 o   77.659   13.808   59.327   23.419 -37.9209   44.880   95.713   27.453   48.683   22.734  106.636   15.680 -57.95294 27.61698 
1 1 1    8    7    3 o  125.465   7.5978  135.398   14.839  147.709   18.797  115.034   24.176  133.588   8.5700  117.343   12.548 16.24484 15.19556 
1 1 1    8    7    4 o  149.188   9.8201  186.218   23.679  191.092   37.076  182.861   30.773  150.548   15.000  147.827   12.679 2.721436 19.64028 
1 1 1    8    7    5 o   47.152   20.355  -0.8188   28.762   0.0000   0.0000  -0.8188   28.762  ?   ?    47.152   20.355      ?      ? 
1 1 1    8    7    6 o  137.844   16.310  122.689   30.291  286.053   71.924   87.465   33.398  177.802   24.638   97.886   21.379 79.91560 32.62025 
1 1 1    8    7    7 o  135.353   12.250  153.007   24.189  262.389   38.580   82.161   31.049  175.881   13.360   94.826   20.537 81.05489 24.50029 
1 1 1    8    7    8 o  115.454   13.811  148.690   21.042  185.504   25.178   63.431   38.317  148.800   10.306   82.108   25.628 66.69210 27.62278 
1 1 1    8    7    9 o  163.048   10.785  226.571   27.467  330.442   41.324  144.358   36.764  197.392   12.751  128.705   17.398 68.68750 21.56973 
1 1 1    8    7   10 o   89.649   13.051  113.953   17.253  132.688   18.407 -21.5892   49.510  125.988   8.8986   53.310   24.538 72.67776 26.10208 
1 1 1    8    7   11 o  212.708   19.439  418.730   67.887  418.730   67.887   0.0000   0.0000  212.708   19.439  ?   ?       ?      ? 
1 1 1    8    7   12 o   87.716   5.2322   63.947   7.5353   0.0000   0.0000   63.947   7.5353  ?   ?    87.716   5.2322      ?      ? 
1 1 1    8    7   13 f   87.074   4.7182   63.442   6.2897   63.706   11.114   63.318   7.6290   86.891   7.7904   87.258   5.3250 -0.3664017 9.436408 
1 1 1    8    7   14 o   25.437   6.3281   4.6630   3.2660   6.6065   5.1087   3.3196   4.2474   28.320   9.4066   22.554   8.4674 5.765886 12.65625 
1 1 1    8    7   15 o  192.437   7.9116  316.284   24.997  316.284   24.997   0.0000   0.0000  192.437   7.9116  ?   ?       ?      ? 
1 1 1    8    7   16 o   53.875   5.2871   21.392   3.9889   31.779   8.8080   18.712   4.4741   60.561   8.8582   47.189   5.7746 13.37157 10.57421 
1 1 1    8    7   17 o   69.060   5.1033   39.586   5.1359   43.324   10.047   38.264   5.9756   70.609   8.6668   67.511   5.3910 3.097450 10.20665 
1 1 1    8    7   18 o   38.212   6.2902   12.230   3.4491   15.695   7.0251   11.129   3.9591   40.964   10.420   35.459   7.0486 5.505196 12.58037 
1 1 1    8    8    0 o  167.509   9.9260  221.533   20.712  257.766   51.175  214.434   22.651  174.067   17.906  160.951   8.5713 13.11542 19.85194 
1 1 1    8    8    1 o   64.901   13.203   30.523   14.577   58.166   26.163   18.077   17.555   80.756   19.868   49.047   17.395 31.70894 26.40679 
1 1 1    8    8    2 o  318.080   10.815  773.877   32.759  756.658   34.251  958.791  112.239  302.733   6.8908  333.428   20.502 -30.69537 21.62933 
1 1 1    8    8    3 o  199.653   10.835  331.516   35.518   0.0000   0.0000  331.516   35.518  ?   ?   199.653   10.835      ?      ? 
1 1 1    8    8    5 o   49.165   20.596   6.9807   27.943   0.0000   0.0000   6.9807   27.943  ?   ?    49.165   20.596      ?      ? 
1 1 1    8    8    6 o  135.192   16.000  157.152   35.516   0.0000   0.0000  157.152   35.516  ?   ?   135.192   16.000      ?      ? 
1 1 1    8    8    7 o   54.188   13.354   10.734   5.3364   9.8523   5.3957   50.183   36.087   33.849   9.3830   74.527   25.005 -40.67734 26.70793 
1 1 1    8    8    8 f  150.526   12.793  192.125   30.577  173.899   37.980  225.699   51.549  141.622   16.334  159.430   19.693 -17.80865 25.58519 
1 1 1    8    8    9 o   30.656   11.081   0.4993   3.8617   1.0025   3.8739 -78.8180   48.635   18.934   7.7749   42.379   20.754 -23.44584 22.16278 
1 1 1    8    8   10 o   42.222   20.644 -70.6962   47.555   0.0000   0.0000 -70.6962   47.555  ?   ?    42.222   20.644      ?      ? 
1 1 1    8    8   11 o  115.970   7.8453  112.902   14.938  112.902   14.938   0.0000   0.0000  115.970   7.8453  ?   ?       ?      ? 
1 1 1    8    8   12 o   93.416   5.2066   72.467   7.9857   0.0000   0.0000   72.467   7.9857  ?   ?    93.416   5.2066      ?      ? 
1 1 1    8    8   13 f   45.664   5.6564   16.196   3.6125   21.921   7.5327   14.486   4.1168   49.727   9.5737   41.602   6.0270 8.124332 11.31284 
1 1 1    8    8   14 o   63.935   4.8864   35.846   4.8844   29.102   7.7310   40.327   6.3013   58.414   8.0608   69.456   5.5256 -11.04182 9.772839 
1 1 1    8    8   15 o  125.079   7.7054  132.926   15.824  132.926   15.824   0.0000   0.0000  125.079   7.7054  ?   ?       ?      ? 
1 1 1    8    8   16 f   89.352   4.8202   67.559   6.4873   68.216   11.799   67.274   7.7665   89.080   8.0673   89.625   5.2779 -0.5452652 9.640418 
1 1 1    8    8   17 o   86.071   4.6865   60.473   6.4771   47.206   8.2950   81.199   10.368   74.395   6.7910   97.746   6.4602 -23.35081 9.372920 
1 1 1    8    8   18 o  176.566   5.1997  260.184   11.947  276.142   27.197  256.369   13.299  177.793   9.3170  175.340   4.6197 2.452637 10.39940 
1 1 1    8    9    0 o  120.070   13.022  137.793   20.123  101.398   40.417  149.788   23.203  105.904   23.821  134.236   10.528 -28.33210 26.04370 
1 1 1    8    9    1 o  173.916   5.5356  234.091   14.068  286.000   28.168  216.842   16.238  185.679   9.2397  162.154   6.0990 23.52516 11.07115 
1 1 1    8    9    2 o   6.8577   3.4389  -4.8696   1.6723  -4.8696   1.6723   0.0000   0.0000   6.8577   3.4389  ?   ?       ?      ? 
1 1 1    8    9    3 f  160.153   7.2851  207.337   18.664  245.943   30.889  185.136   23.424  171.309   10.982  148.996   9.5752 22.31293 14.57029 
1 1 1    8    9    4 o   54.474   10.825   28.440   7.2433   30.038   7.5249   8.2854   26.725   60.160   7.6183   48.789   20.264 11.37070 21.64918 
1 1 1    8    9    5 o  169.770   8.8877  230.893   22.759  275.817   42.907  213.305   26.847  179.866   14.529  159.673   10.241 20.19365 17.77535 
1 1 1    8    9    6 o  142.243   10.785  167.384   24.518  203.631   40.758  146.828   30.693  153.446   16.178  131.040   14.266 22.40602 21.56917 
1 1 1    8    9    7 o   57.695   16.460   12.847   25.297   37.512   36.702  -9.4737   34.915   67.648   24.989   47.741   21.430 19.90743 32.91976 
1 1 1    8    9    8 o   96.978   24.829   91.733   39.703   0.0000   0.0000   91.733   39.703  ?   ?    96.978   24.829      ?      ? 
1 1 1    8    9    9 o  112.357   4.9437  104.850   8.9572  106.439   14.100  103.774   11.598  112.926   7.6047  111.789   6.3190 1.137367 9.887478 
1 1 1    8    9   10 o   29.653   6.3588   7.4046   3.4884   4.6690   5.0359   9.9280   4.8368   25.610   9.2882   33.696   8.6871 -8.086620 12.71754 
1 1 1    8    9   11 o  139.478   8.6280  165.720   19.758  165.720   19.758   0.0000   0.0000  139.478   8.6280  ?   ?       ?      ? 
1 1 1    8    9   12 o   58.102   5.7431   27.876   5.3903   33.241   8.6201   24.432   6.9074   62.499   8.4004   53.705   7.8337 8.794300 11.48623 
1 1 1    8    9   13 o   87.604   4.7551   64.141   6.3261   65.258   11.379   63.641   7.6107   87.782   7.8949   87.426   5.3021 0.3566208 9.510116 
1 1 1    8    9   14 f   54.614   5.1888   23.097   4.0575   30.015   8.4670   21.035   4.6228   59.094   8.7266   50.134   5.6161 8.960068 10.37762 
1 1 1    8    9   15 o   89.901   13.822  127.449   19.745  140.111   20.682  -2.8619   66.348  126.174   9.9835   53.628   25.778 72.54620 27.64415 
1 1 1    8    9   16 o  159.027   5.6926  205.884   9.9137  235.330   28.266  201.753   10.586  162.325   10.606  155.728   4.1403 6.597565 11.38521 
1 1 1    8    9   18 o   28.533   5.8968   8.0410   3.2169   0.9702   6.2567   10.582   3.7506   22.503   9.5994   34.563   6.8514 -12.05986 11.79364 
1 1 1    8   10    0 o  263.530   7.5523  576.149   32.678  576.149   32.678   0.0000   0.0000  263.530   7.5523  ?   ?       ?      ? 
1 1 1    8   10    1 o  139.502   8.3738  144.140   14.561  134.618   15.824  196.762   37.198  127.366   7.5669  151.639   14.941 -24.27370 16.74760 
1 1 1    8   10    2 o  163.598   11.397  225.035   30.613   0.0000   0.0000  225.035   30.613  ?   ?   163.598   11.397      ?      ? 
1 1 1    8   10    3 o  109.459   8.9312  103.625   15.314  139.942   21.834   68.461   21.485  129.323   10.283   89.595   14.606 39.72779 17.86248 
1 1 1    8   10    4 o  106.657   9.9152  101.599   15.617  146.550   22.352   58.727   21.829  132.275   10.292   81.039   16.951 51.23593 19.83035 
1 1 1    8   10    5 o   63.134   11.869   19.612   6.3797   17.587   6.5302   62.024   29.881   45.086   9.1347   81.183   21.909 -36.09758 23.73717 
1 1 1    8   10    6 o  120.842   12.908  111.997   23.336  190.732   43.499   80.181   27.652  147.539   17.957   94.145   18.549 53.39415 25.81677 
1 1 1    8   10    7 o   76.937   12.482   53.296   9.5962   53.532   10.037   50.789   32.729   80.207   7.6220   73.667   23.771 6.540993 24.96327 
1 1 1    8   10    9 o   73.207   11.098   74.493   13.305   88.814   14.228 -25.1957   37.540  102.716   8.4368   43.699   20.530 59.01680 22.19587 
1 1 1    8   10   10 o   84.737   5.2724   58.035   7.0186   69.771   12.204   52.235   8.5795   90.607   8.2033   78.866   6.6257 11.74117 10.54487 
1 1 1    8   10   11 o   16.734   4.8184  -0.4669   2.4929  -7.1196   4.2256   3.0846   3.0874   12.972   6.3004   20.496   7.2920 -7.523885 9.636823 
1 1 1    8   10   12 o   30.132   6.5806   7.6960   3.5623   8.7822   5.4190   6.8695   4.7272   31.783   9.5862   28.480   9.0178 3.302895 13.16117 
1 1 1    8   10   13 o  170.996   4.9520  246.040   12.299  251.285   23.808  244.131   14.364  170.996   8.4802  170.996   5.1162 0.3356934E-03 9.903987 
1 1 1    8   10   14 o   78.793   4.8849   52.018   5.7307   53.769   10.696   51.313   6.7871   79.223   8.2231   78.362   5.2752 0.8618011 9.769700 
1 1 1    8   10   15 o  132.707   5.3424  149.510   11.474  144.608   14.918  156.611   17.955  130.456   6.9646  134.957   8.1030 -4.500961 10.68473 
1 1 1    8   10   16 o  110.461   5.4826   95.387   7.1865  119.693   19.075   91.366   7.7581  116.263   9.9926  104.660   4.5148 11.60294 10.96518 
1 1 1    8   10   17 o  149.755   5.0733  184.965   9.3316  200.895   22.993  181.823   10.210  151.663   9.2336  147.846   4.2062 3.817307 10.14651 
1 1 1    8   11    0 o  158.387   8.3726  208.641   21.516  194.942   27.999  228.395   33.622  152.333   11.195  164.441   12.453 -12.10889 16.74516 
1 1 1    8   11    1 o   92.998   12.334   75.155   18.192   51.221   24.267  105.860   27.486   74.875   19.534  111.122   15.065 -36.24752 24.66897 
1 1 1    8   11    2 o   55.551   9.8660   32.891   7.1769   35.833   7.6160   9.5612   21.447   65.710   7.0591   45.391   18.426 20.31910 19.73190 
1 1 1    8   11    3 f   64.501   14.893   37.568   18.781   22.877   29.622   47.443   24.285   57.277   22.151   71.726   19.915 -14.44879 29.78682 
1 1 1    8   11    4 o  151.305   12.732  194.202   31.630   0.0000   0.0000  194.202   31.630  ?   ?   151.305   12.732      ?      ? 
1 1 1    8   11    5 o   83.121   15.924   65.593   21.820   65.884   35.818   65.422   27.515   82.512   24.591   83.730   20.239 -1.218102 31.84888 
1 1 1    8   11    6 o   28.347   9.3478   2.1027   4.0627   2.9694   4.1036 -40.7072   28.841   22.028   8.3119   34.666   16.746 -12.63755 18.69564 
1 1 1    8   11    7 o   49.819   6.1358   20.057   4.7838   14.702   6.0648   28.874   7.7825   40.967   9.2371   58.672   8.0789 -17.70473 12.27161 
1 1 1    8   11    8 o   76.141   6.9361   48.427   8.6711   0.0000   0.0000   48.427   8.6711  ?   ?    76.141   6.9361      ?      ? 
1 1 1    8   11    9 o   54.521   10.145   37.498   9.0664   42.646   9.3225 -52.3806   38.954   70.930   8.0050   38.112   18.645 32.81807 20.29095 
1 1 1    8   11   10 o   52.114   5.7584   22.998   4.9090   23.312   7.2789   22.735   6.6486   52.374   8.4647   51.854   7.8092 0.5200005 11.51676 
1 1 1    8   11   11 o   81.187   31.614   88.455   60.659   88.455   60.659   0.0000   0.0000   81.187   31.614  ?   ?       ?      ? 
1 1 1    8   11   12 o  109.103   5.1105   99.723   8.8892   95.814   11.207  106.355   14.597  106.639   6.4007  111.567   7.9687 -4.928375 10.22106 
1 1 1    8   11   13 o  128.226   7.7302  139.876   16.274  139.876   16.274   0.0000   0.0000  128.226   7.7302  ?   ?       ?      ? 
1 1 1    8   11   14 o   97.059   4.8437   79.198   6.9602   81.798   13.104   78.176   8.2148   97.471   8.1881   96.647   5.1769 0.8236389 9.687351 
1 1 1    8   11   15 o   30.594   6.7522   7.5054   3.7214   11.946   6.2291   5.0411   4.6406   35.990   10.119   25.199   8.9428 10.79066 13.50446 
1 1 1    8   12    0 o   41.873   9.7408   13.876   5.3191   14.372   5.5289   7.7110   19.494   40.799   8.5282   42.946   17.516 -2.146931 19.48152 
1 1 1    8   12    1 o  139.432   9.5100  149.491   20.279  124.025   23.946  214.078   38.135  121.030   12.050  157.834   14.716 -36.80458 19.02004 
1 1 1    8   12    2 o  186.354   10.566  292.633   32.329   0.0000   0.0000  292.633   32.329  ?   ?   186.354   10.566      ?      ? 
1 1 1    8   12    3 o   84.969   13.539   61.166   21.487   13.931   28.706  121.362   32.405   52.191   21.267  117.748   16.762 -65.55691 27.07857 
1 1 1    8   12    4 o   54.171   15.010   12.960   19.004   37.424   33.009   0.8311   23.242   65.982   23.803   42.360   18.292 23.62192 30.01950 
1 1 1    8   12    5 o   82.374   15.333   53.675   21.436  114.426   38.548   26.478   25.792  108.311   22.415   56.436   20.929 51.87562 30.66688 
1 1 1    8   12    6 o   52.709   11.158   24.273   7.1017   24.878   7.3565   15.989   27.221   54.400   8.2363   51.018   20.740 3.381920 22.31588 
1 1 1    8   12   10 o   83.154   8.1306   58.607   11.100   58.607   11.100   0.0000   0.0000   83.154   8.1306  ?   ?       ?      ? 
1 1 1    8   12   11 f   46.889   6.4428   19.359   4.8459   15.777   6.7457   23.178   6.9657   41.745   9.9777   52.032   8.1537 -10.28720 12.88555 
1 1 1    8   12   12 o   57.258   5.7660   28.008   5.4142   27.168   7.7657   28.803   7.5523   56.357   8.3926   58.159   7.9090 -1.802658 11.53203 
1 1 1    8   12   13 o   10.503   3.6772  -4.6617   1.8123  -6.0502   3.8060  -4.2546   2.0610   12.465   6.0364   8.5419   4.2012 3.922916 7.354410 
1 1 1    8   12   14 o   24.482   6.1418   4.5654   3.3403   0.0276   5.6328   7.0267   4.1484   20.811   8.9960   28.154   8.3641 -7.342131 12.28357 
1 1 1    8   12   15 o  116.386   8.0146  117.787   15.315  117.787   15.315   0.0000   0.0000  116.386   8.0146  ?   ?       ?      ? 
1 1 1    8   12   16 o   32.983   6.9553   9.6700   3.6480   0.0000   0.0000   9.6700   3.6480  ?   ?    32.983   6.9553      ?      ? 
1 1 1    8   13    0 o  169.162   5.8259  240.326   15.929  247.954   20.972  229.925   24.487  172.625   7.3994  165.699   9.0007 6.925934 11.65177 
1 1 1    8   13    1 o   66.363   13.133   30.440   16.064   75.446   28.000   8.3578   19.614   89.801   19.546   42.926   17.545 46.87489 26.26544 
1 1 1    8   13    2 o   66.307   19.033   41.509   21.806   0.0000   0.0000   41.509   21.806  ?   ?    66.307   19.033      ?      ? 
1 1 1    8   13    3 o   30.197   9.7020  -0.7446   3.2036  -1.0584   3.2424   12.110   20.752   14.988   6.6410   45.407   18.232 -30.41957 19.40391 
1 1 1    8   13    4 o   66.178   10.160   52.588   9.8708   62.461   10.996   11.608   22.402   86.304   7.7599   46.052   18.779 40.25182 20.31902 
1 1 1    8   13    5 o   91.890   10.299   87.967   11.051   95.662   12.393   58.098   24.417  106.839   7.0651   76.941   19.348 29.89725 20.59722 
1 1 1    8   13    6 o   81.412   5.1632   54.968   6.8182   61.364   10.689   50.580   8.8531   85.245   7.6371   77.579   6.9505 7.666634 10.32641 
1 1 1    8   13    7 o   60.133   7.7597   30.490   7.6613   30.490   7.6613   0.0000   0.0000   60.133   7.7597  ?   ?       ?      ? 
1 1 1    8   13    8 o   76.814   23.659   65.887   32.778   0.0000   0.0000   65.887   32.778  ?   ?    76.814   23.659      ?      ? 
1 1 1    8   13    9 o  121.332   6.4069  123.386   12.763  123.386   12.763   0.0000   0.0000  121.332   6.4069  ?   ?       ?      ? 
1 1 1    8   13   11 o   33.232   6.2915   8.0008   3.6252   16.689   6.2757   3.6499   4.4411   43.269   9.1212   23.196   8.6681 20.07344 12.58305 
1 1 1    8   13   12 o  122.650   5.3742  127.920   10.643  133.419   16.767  124.208   13.774  124.427   8.2071  120.874   6.9406 3.553368 10.74840 
1 1 1    8   13   14 o   56.367   5.7069   29.539   4.6694   23.036   7.8806   33.057   5.7965   50.147   9.9226   62.587   5.6408 -12.43996 11.41389 
1 1 1    8   13   15 o   56.727   6.5504   28.705   5.8931   23.419   8.0994   34.652   8.5903   50.413   10.137   63.041   8.2995 -12.62734 13.10086 
1 1 1    8   14    0 o  120.781   12.679  126.808   25.144   0.0000   0.0000  126.808   25.144  ?   ?   120.781   12.679      ?      ? 
1 1 1    8   14    1 o  164.345   5.2568  208.253   12.249  263.719   25.853  192.200   13.909  176.576   8.9176  152.115   5.5690 24.46178 10.51365 
1 1 1    8   14    2 o   58.371   8.8270   41.378   9.6841   57.621   11.169  -7.8230   19.438   82.518   8.2437   34.225   15.611 48.29347 17.65393 
1 1 1    8   14    3 o   58.882   10.426   32.632   7.1941   33.005   7.6124   29.520   22.007   62.508   7.4172   55.255   19.489 7.253242 20.85257 
1 1 1    8   14    4 o   58.252   9.7640   39.969   9.2968   48.222   10.291   3.3364   21.682   75.544   8.2968   40.961   17.678 34.58305 19.52791 
1 1 1    8   14    5 o  111.648   8.8528   90.219   9.1482   86.446   9.5112  136.839   33.432  101.856   5.6873  121.440   16.767 -19.58333 17.70565 
1 1 1    8   14    6 o   20.375   4.8981   0.9857   2.6979  -7.0456   4.1611   6.8102   3.5436   12.844   6.2414   27.907   7.5506 -15.06242 9.796227 
1 1 1    8   14    7 o   72.405   5.5393   43.117   6.4147   49.703   10.587   39.297   8.0635   76.486   8.4302   68.325   7.1879 8.160553 11.07854 
1 1 1    8   14    8 o   55.557   13.091   17.509   6.3409   16.207   6.4502   54.926   34.588   42.534   9.4787   68.579   24.406 -26.04542 26.18221 
1 1 1    8   14    9 o   76.554   8.1621   50.039   10.259   50.039   10.259   0.0000   0.0000   76.554   8.1621  ?   ?       ?      ? 
1 1 1    8   14   10 o   40.751   12.121   10.974   5.1355 -64.9402   62.286   11.494   5.1530   45.672   22.582   35.831   8.8188 9.840961 24.24295 
1 1 1    8   14   11 o   25.410   6.1523   4.8644   3.4187   0.2644   5.2955   8.1516   4.4766   20.542   8.7989   30.277   8.6013 -9.735035 12.30461 
1 1 1    8   14   12 o  132.737   5.1129  149.077   10.616  144.499   13.081  157.913   18.173  130.610   6.0997  134.864   8.2072 -4.253738 10.22573 
1 1 1    8   14   13 o  114.605   31.211  210.190   60.315   0.0000   0.0000  210.190   60.315  ?   ?   114.605   31.211      ?      ? 
1 1 1    8   14   14 o   82.735   5.6240   56.664   7.4412   47.969   9.3200   71.952   12.359   74.559   7.6134   90.912   8.2796 -16.35301 11.24791 
1 1 1    8   15    0 o   37.558   9.8267   9.0384   4.6268   8.9600   4.7610   10.371   19.624   32.004   8.7909   43.113   17.578 -11.10876 19.65335 
1 1 1    8   15    1 o   66.848   10.015   45.920   8.1304   48.603   8.8740   31.896   20.289   76.083   7.1038   57.613   18.728 18.46983 20.02958 
1 1 1    8   15    2 o   32.980   10.990 -16.5575   15.189 -36.8576   27.156  -7.3153   18.323   32.774   15.930   33.187   15.145 -0.4125938 21.98050 
1 1 1    8   15    3 o   27.960   9.8053 -37.8470   15.258 -77.3975   31.676 -25.8980   17.411   29.691   14.900   26.229   12.751 3.461584 19.61054 
1 1 1    8   15    4 o   61.331   15.669   37.035   19.029   43.121   35.217   34.524   22.615   63.924   24.294   58.738   19.795 5.186314 31.33738 
1 1 1    8   15    7 o   53.329   5.7496   23.029   4.8637   29.662   8.2963   19.555   6.0036   58.736   8.6029   47.923   7.6302 10.81330 11.49910 
1 1 1    8   15    8 o  125.315   7.0687  132.784   14.544  132.784   14.544   0.0000   0.0000  125.315   7.0687  ?   ?       ?      ? 
1 1 1    8   15   10 o   56.584   8.7896   27.761   8.1658   27.761   8.1658   0.0000   0.0000   56.584   8.7896  ?   ?       ?      ? 
1 1 1    8   15   11 o   62.569   7.9179   33.882   8.1340   0.0000   0.0000   33.882   8.1340  ?   ?    62.569   7.9179      ?      ? 
1 1 1    8   15   12 o   27.736   9.0126   6.7037   4.6992   0.0000   0.0000   6.7037   4.6992  ?   ?    27.736   9.0126      ?      ? 
1 1 1    8   15   13 o  110.965   8.3886  107.751   15.283  107.751   15.283   0.0000   0.0000  110.965   8.3886  ?   ?       ?      ? 
1 1 1    8   16    0 o   61.255   10.199   32.307   6.8319   31.763   7.2139   37.041   21.275   61.435   7.1518   61.074   19.102 0.3609886 20.39703 
1 1 1    8   16    1 o  168.916   9.0006  248.351   24.446  230.092   31.129  277.732   39.488  161.950   11.707  175.882   13.674 -13.93164 18.00118 
1 1 1    8   16    2 o   87.918   9.5012   83.121   10.999  103.225   13.438   42.298   19.148  110.503   7.4065   65.333   17.500 45.17009 19.00249 
1 1 1    8   16    3 o  131.817   6.7874  149.436   11.892  148.666   13.377  152.337   25.972  133.074   6.1223  130.561   12.116 2.513199 13.57471 
1 1 1    8   16    4 o   66.028   15.491   50.757   20.087   36.891   36.149   56.950   24.160   58.934   23.922   73.121   19.687 -14.18757 30.98133 
1 1 1    8   16    5 o   81.149   4.9037   55.281   6.5106   49.492   8.8627   62.068   9.5956   76.522   7.0542   85.777   6.8134 -9.255493 9.807330 
1 1 1    8   16    6 o   84.587   6.6611   60.334   9.2509   0.0000   0.0000   60.334   9.2509  ?   ?    84.587   6.6611      ?      ? 
1 1 1    8   16    7 o   33.132   9.0078   9.8604   5.0290   0.0000   0.0000   9.8604   5.0290  ?   ?    33.132   9.0078      ?      ? 
1 1 1    8   16    8 o   76.589   5.3078   48.621   6.4304   55.700   10.912   44.856   7.9592   80.414   8.2647   72.764   6.6622 7.650665 10.61558 
1 1 1    8   16    9 o   77.361   5.5660   49.575   6.9158   41.935   8.7434   62.343   11.303   69.830   7.6261   84.892   8.1096 -15.06171 11.13206 
1 1 1    8   16   10 o   74.887   7.6672   48.160   9.4271   0.0000   0.0000   48.160   9.4271  ?   ?    74.887   7.6672      ?      ? 
1 1 1    8   16   11 o   39.031   6.9321   13.361   4.3602   17.135   7.0828   11.058   5.5328   43.179   10.160   34.883   9.4333 8.295479 13.86420 
1 1 1    8   16   12 o   27.373   6.4710   4.6091   3.4775   11.542   6.1506   1.3515   4.2160   35.191   10.110   19.556   8.0795 15.63434 12.94195 
1 1 1    8   17    0 o   74.943   7.3407   47.587   9.0325   47.587   9.0325   0.0000   0.0000   74.943   7.3407  ?   ?       ?      ? 
1 1 1    8   17    2 o   82.713   10.407   58.707   9.3650   56.766   10.030   71.914   26.160   81.828   7.4653   83.597   19.429 -1.768608 20.81362 
1 1 1    8   17    3 o   56.944   14.902   33.965   19.509   14.463   33.920   43.604   23.848   50.080   21.858   63.808   20.260 -13.72793 29.80327 
1 1 1    8   17    4 o   61.216   20.234   41.150   23.648   0.0000   0.0000   41.150   23.648  ?   ?    61.216   20.234      ?      ? 
1 1 1    8   17    5 o  106.633   7.7391   97.502   13.549   97.502   13.549   0.0000   0.0000  106.633   7.7391  ?   ?       ?      ? 
1 1 1    8   17    6 o   71.487   6.9125   43.401   8.1134   0.0000   0.0000   43.401   8.1134  ?   ?    71.487   6.9125      ?      ? 
1 1 1    8   17    7 o   82.784   12.071   83.476   12.883   91.375   14.298   49.384   29.705  102.519   8.4946   63.049   22.599 39.46985 24.14241 
1 1 1    8   17    8 f   60.943   28.819   48.995   76.183   48.995   76.183   0.0000   0.0000   60.943   28.819  ?   ?       ?      ? 
1 1 1    8   17    9 o   37.038   13.065   4.5792   4.1657 -16.5856   74.840   4.6450   4.1722   49.962   24.713   24.113   8.4877 25.84962 26.12956 
1 1 1    8   17   10 o   28.975   6.8302   7.3035   3.8332   5.3641   6.2292   8.4854   4.8629   27.199   10.246   30.752   9.0348 -3.553036 13.66030 
1 1 1    8   18    0 o   96.246   9.1469   84.834   10.682   84.336   11.846   86.999   24.712   99.444   7.2554   93.048   16.794 6.395424 18.29387 
1 1 1    8   18    1 o   98.420   15.910   94.152   25.710   0.0000   0.0000   94.152   25.710  ?   ?    98.420   15.910      ?      ? 
1 1 1    8   18    2 o  149.395   5.4961  187.212   13.481  187.212   13.481   0.0000   0.0000  149.395   5.4961  ?   ?       ?      ? 
1 1 1    8   18    3 o   28.342   9.6950   6.6730   5.4258   6.6730   5.4258   0.0000   0.0000   28.342   9.6950  ?   ?       ?      ? 
1 1 1    8   18    4 o   63.831   7.5826   34.999   7.9466   0.0000   0.0000   34.999   7.9466  ?   ?    63.831   7.5826      ?      ? 
1 1 1    8   18    5 o  100.697   7.4500   87.239   12.317   0.0000   0.0000   87.239   12.317  ?   ?   100.697   7.4500      ?      ? 
1 1 1    8   18    6 o   21.338   8.0414   3.0475   3.8378   0.0000   0.0000   3.0475   3.8378  ?   ?    21.338   8.0414      ?      ? 
1 1 1    8   18    7 o   47.113   6.5593   19.062   4.7719   25.529   7.9548   15.427   5.9642   53.058   9.4793   41.167   9.0688 11.89068 13.11868 
1 1 1    8   18    8 o   61.467   6.0716   32.195   6.0483   26.042   8.0017   40.396   9.2380   54.612   8.9240   68.322   8.2354 -13.71003 12.14324 
1 1 1    8   19    0 o   58.671   11.183   26.409   6.8648   24.649   7.1370   48.173   25.096   53.352   8.1475   63.990   20.829 -10.63776 22.36605 
1 1 1    8   19    1 o   64.304   10.393   50.632   9.8751   57.534   10.916   19.527   23.173   81.614   8.1462   46.995   19.124 34.61856 20.78679 
1 1 1    8   19    2 o   94.107   10.486   80.902   10.955   78.900   11.849   92.693   28.751   95.896   7.5253   92.317   19.575 3.578758 20.97213 
1 1 1    8   19    3 o   42.466   14.028 -12.8010   21.940   32.596   39.597 -32.9116   26.355   53.680   23.517   31.251   15.299 22.42921 28.05571 
1 1 1    8   19    5 f  128.686   7.4836  141.581   15.812   0.0000   0.0000  141.581   15.812  ?   ?   128.686   7.4836      ?      ? 
1 1 1    8   19    6 o   47.135   6.5009   16.680   4.6665   32.155   8.7880   10.603   5.5070   60.336   8.8711   33.934   9.5052 26.40231 13.00174 
1 1 1    8   20    0 o   44.551   14.097   8.9687   21.240  -3.6565   35.690   15.893   26.430   43.227   20.215   45.876   19.654 -2.648396 28.19435 
1 1 1    8   20    1 o   37.130   12.733 -23.3558   22.000 -10.8785   38.463 -29.4228   26.821   42.056   20.056   32.205   15.693 9.851612 25.46614 
1 1 1    8   20    2 f   89.014   7.9148   69.062   11.567   69.062   11.567   0.0000   0.0000   89.014   7.9148  ?   ?       ?      ? 
1 1 1    9    0    0 o  149.971   8.3387  189.106   28.624  189.106   28.624  189.106   28.624  149.971   11.793  149.971   11.793 -0.000000 0.000000 
1 1 1    9    0    1 o  155.010   9.1842  202.854   32.522  202.854   32.522  202.854   32.522  155.010   12.988  155.010   12.988 0.000000 0.000000 
1 1 1    9    0    2 o  124.817   11.749  136.146   32.363  136.146   32.363  136.146   32.363  124.817   16.615  124.817   16.615 0.000000 0.000000 
1 1 1    9    0    3 f  157.646   13.299  216.030   46.852  216.030   46.852  216.030   46.852  157.646   18.808  157.646   18.808 0.000000 0.000000 
1 1 1    9    0    4 o  209.928   8.5070  368.346   41.155  368.346   41.155  368.346   41.155  209.928   12.031  209.928   12.031 -0.000000 0.000000 
1 1 1    9    0    6 o   78.508   22.135   73.276   39.049   73.276   39.049   73.276   39.049   78.508   31.304   78.508   31.304 -0.000000 0.000000 
1 1 1    9    0    7 f   53.379   20.771   36.288   37.254   36.288   37.254   36.288   37.254   53.379   29.375   53.379   29.375 0.000000 0.000000 
1 1 1    9    0    8 o   80.739   26.666   86.887   55.758   86.887   55.758   86.887   55.758   80.739   37.711   80.739   37.711 0.000000 0.000000 
1 1 1    9    0    9 o   90.674   5.3900   69.335   11.164   69.335   11.164   69.335   11.164   90.674   7.6226   90.674   7.6226 -0.000000 0.000000 
1 1 1    9    0   11 o  154.809   6.2251  201.034   22.211  201.034   22.211  201.034   22.211  154.809   8.8036  154.809   8.8036 0.000000 0.000000 
1 1 1    9    0   12 o   62.827   25.439   61.308   58.712   61.308   58.712   61.308   58.712   62.827   35.976   62.827   35.976 -0.000000 0.000000 
1 1 1    9    0   16 o  101.756   5.4757   88.167   12.765   88.167   12.765   88.167   12.765  101.756   7.7439  101.756   7.7439 -0.000000 0.000000 
1 1 1    9    0   17 o   82.931   5.6972   59.366   10.733   59.366   10.733   59.366   10.733   82.931   8.0571   82.931   8.0571 0.000000 0.000000 
1 1 1    9    0   18 o   54.986   25.638   78.086   84.054   78.086   84.054   78.086   84.054   54.986   36.258   54.986   36.258 0.000000 0.000000 
1 1 1    9    0   19 o   19.362   7.7102   4.4946   5.2757   4.4946   5.2757   4.4946   5.2757   19.362   10.904   19.362   10.904 -0.000000 0.000000 
1 1 1    9    1    0 o   73.612   13.558   47.640   16.574   44.191   23.755   50.911   23.135   71.082   19.682   76.142   18.653 -5.059753 27.11637 
1 1 1    9    1    1 o  112.396   15.706  106.116   28.983  106.116   28.983   0.0000   0.0000  112.396   15.706  ?   ?       ?      ? 
1 1 1    9    1    2 o  160.721   11.036  208.465   27.025  241.360   49.734  194.683   32.192  168.721   17.953  152.721   12.839 16.00072 22.07146 
1 1 1    9    1    3 o   54.504   16.589  -3.9815   28.253 -39.1835   45.480   18.141   36.054   48.813   22.825   60.194   24.080 -11.38111 33.17892 
1 1 1    9    1    4 o  137.884   17.229  161.584   39.005  161.584   39.005   0.0000   0.0000  137.884   17.229  ?   ?       ?      ? 
1 1 1    9    1    5 o  116.975   14.768  119.425   27.747  111.577   38.885  127.566   39.604  111.927   21.944  122.022   19.768 -10.09554 29.53507 
1 1 1    9    1    6 o  157.811   11.579  203.177   29.291  157.530   37.369  275.910   47.171  135.696   16.773  179.926   15.968 -44.22969 23.15803 
1 1 1    9    1    7 o  152.544   11.416  199.999   28.558  212.723   41.532  188.586   39.332  157.157   16.096  147.930   16.194 9.226761 22.83232 
1 1 1    9    1    8 o   33.955   12.212 -127.4329   30.000 -107.5988   34.982 -182.5682   58.325   30.007   15.136   37.902   19.169 -7.894989 24.42387 
1 1 1    9    1    9 o   81.348   5.2815   54.710   7.0134   57.467   10.599   52.562   9.3538   83.122   7.7665   79.574   7.1594 3.548431 10.56296 
1 1 1    9    1   10 o  149.213   5.1622  185.266   12.589  183.508   18.667  186.732   17.050  148.469   7.6575  149.958   6.9249 -1.488205 10.32437 
1 1 1    9    1   11 o   41.811   6.2443   13.314   4.2883   25.191   7.1538   6.6532   5.3575   54.836   7.9456   28.785   9.6349 26.05136 12.48855 
1 1 1    9    1   12 o   86.571   20.014   22.802   45.506 -97.8914   58.659  205.232   72.118   43.779   21.694  129.362   33.639 -85.58304 40.02779 
1 1 1    9    1   13 f   83.136   7.7879   58.210   10.630   58.210   10.630   0.0000   0.0000   83.136   7.7879  ?   ?       ?      ? 
1 1 1    9    1   14 o   55.016   5.8275   25.385   5.2307   22.172   6.9881   29.479   7.8880   51.085   8.3315   58.947   8.1501 -7.862232 11.65499 
1 1 1    9    1   15 o   31.070   9.3724   8.5037   5.1796   8.5037   5.1796   0.0000   0.0000   31.070   9.3724  ?   ?       ?      ? 
1 1 1    9    1   16 o   46.075   6.4540   18.281   4.7659   23.589   7.3284   14.390   6.2739   52.302   8.5341   39.848   9.6842 12.45325 12.90790 
1 1 1    9    1   17 o   33.239   6.7546   9.6853   3.9999   6.4361   5.4639   13.438   5.8716   28.006   9.7216   38.472   9.3802 -10.46576 13.50921 
1 1 1    9    1   18 o   45.737   23.026 -109.2937   58.223 -149.6694   86.320 -75.5932   78.863  ?   ?    45.737   23.026      ?      ? 
1 1 1    9    2    0 o  159.583   7.8866  193.877   19.333  165.471   22.950  263.291   35.877  141.329   9.8905  177.838   12.287 -36.50826 15.77318 
1 1 1    9    2    1 o  122.853   10.232  126.816   20.314   99.446   28.134  156.625   29.361  108.732   15.759  136.974   13.056 -28.24180 20.46469 
1 1 1    9    2    2 o  251.637   9.2470  517.072   32.374  551.663   67.693  506.814   36.863  255.848   16.115  247.426   9.0742 8.421158 18.49404 
1 1 1    9    2    3 o   64.389   17.417   26.770   25.471   30.697   39.045   23.861   33.607   67.310   25.581   61.467   23.643 5.843544 34.83355 
1 1 1    9    2    4 o  187.206   9.5217  291.746   29.147  268.107   39.144  321.163   43.667  178.800   13.334  195.611   13.596 -16.81133 19.04330 
1 1 1    9    2    5 o  162.391   10.680  221.499   28.076  225.358   43.637  218.773   36.676  163.266   16.279  161.516   13.830 1.750504 21.36025 
1 1 1    9    2    6 o   72.048   15.795   22.056   27.109   97.532   40.809 -37.5588   36.269  102.259   24.605   41.836   19.814 60.42376 31.59069 
1 1 1    9    2    7 o  100.067   15.242   87.369   34.391  195.989   46.711 -41.2038   50.821  149.513   19.029   50.621   23.815 98.89200 30.48381 
1 1 1    9    2    8 o   60.004   13.331   33.661   8.0372   35.082   8.1225 -32.9284   55.601   65.016   7.6091   54.992   25.554 10.02386 26.66277 
1 1 1    9    2    9 f   42.098   12.340   11.215   5.5285   12.156   5.5521 -98.6263   60.013   37.429   9.1187   46.767   22.934 -9.338070 24.68069 
1 1 1    9    2   10 o  113.310   7.1626  106.658   13.325  106.658   13.325   0.0000   0.0000  113.310   7.1626  ?   ?       ?      ? 
1 1 1    9    2   11 o   43.317   6.2118   14.476   4.3148   26.084   7.2246   8.0403   5.3796   55.788   7.8874   30.847   9.5986 24.94116 12.42360 
1 1 1    9    2   12 o   83.293   15.879   69.291   10.578   69.363   10.741   66.982   60.907   90.865   7.1999   75.722   30.931 15.14294 31.75769 
1 1 1    9    2   15 o  129.393   7.6939  142.669   16.345   0.0000   0.0000  142.669   16.345  ?   ?   129.393   7.6939      ?      ? 
1 1 1    9    2   17 f   26.349   6.5372   5.5290   3.5088   6.4673   5.0763   4.6705   4.8555   27.738   9.3781   24.959   9.1099 2.779377 13.07438 
1 1 1    9    2   18 o   33.280   10.124   10.136   6.0252   10.136   6.0252   0.0000   0.0000   33.280   10.124  ?   ?       ?      ? 
1 1 1    9    3    0 o   77.584   13.828   58.628   20.263   7.5257   35.339   83.658   24.732   55.365   23.175   99.802   15.093 -44.43709 27.65627 
1 1 1    9    3    1 o  155.623   10.050  209.181   23.180  187.716   42.028  218.564   27.788  148.979   17.182  162.266   10.430 -13.28726 20.10000 
1 1 1    9    3    2 o  134.882   13.842  158.150   24.343  155.741   51.811  158.833   27.577  131.734   24.866  138.031   12.168 -6.296783 27.68361 
1 1 1    9    3    3 o  153.478   10.874  201.088   27.037  169.827   39.086  229.770   37.439  141.495   16.824  165.462   13.781 -23.96664 21.74808 
1 1 1    9    3    4 o   56.666   16.749   8.4926   25.965   13.871   38.690   4.0850   35.024   59.713   24.552   53.619   22.789 6.094814 33.49781 
1 1 1    9    3    5 o   87.744   14.861   63.570   26.107   2.7292   36.585  126.689   37.264   53.965   23.122  121.523   18.677 -67.55844 29.72237 
1 1 1    9    3    6 o   71.462   17.474   37.399   29.182   75.476   38.932 -11.4252   44.086   89.392   25.356   53.531   24.051 35.86128 34.94789 
1 1 1    9    3    7 o  103.039   14.940  100.092   11.408  100.679   11.717   89.402   49.999  110.319   6.4687   95.758   29.172 14.56155 29.88043 
1 1 1    9    3    8 o   47.563   12.289   18.173   6.5716   19.464   6.6210 -67.3882   53.896   47.582   8.7993   47.545   22.949 0.3691483E-01 24.57850 
1 1 1    9    3    9 o   72.867   12.814   68.475   13.279   75.934   13.657 -60.9038   56.880   95.423   8.7169   50.312   24.100 45.11126 25.62820 
1 1 1    9    3   10 o   65.768   14.007   42.792   9.3233   44.412   9.4416 -20.6794   59.100   73.034   7.8737   58.502   26.884 14.53164 28.01362 
1 1 1    9    3   11 o   32.781   6.3398   9.0700   3.6575   5.4493   5.0131   13.191   5.3481   26.701   9.3095   38.862   8.6085 -12.16142 12.67967 
1 1 1    9    3   12 o   51.244   12.767   22.711   7.1530   23.641   7.2019 -45.0875   61.491   52.717   8.3207   49.772   24.141 2.944717 25.53485 
1 1 1    9    3   14 o   54.897   8.2409   25.590   7.4278   25.590   7.4278   0.0000   0.0000   54.897   8.2409  ?   ?       ?      ? 
1 1 1    9    3   15 o   51.868   6.1836   23.239   5.1258   20.126   6.9679   26.910   7.5672   47.601   9.2487   56.135   8.2104 -8.533619 12.36720 
1 1 1    9    3   16 o   87.638   7.9542   66.006   11.445   66.006   11.445   0.0000   0.0000   87.638   7.9542  ?   ?       ?      ? 
1 1 1    9    3   17 o   52.093   6.3085   24.097   5.2740   23.634   7.6188   24.522   7.3080   51.104   9.4276   53.083   8.3850 -1.979904 12.61692 
1 1 1    9    3   18 o   34.285   6.1898   9.6553   3.1915   13.310   6.2120   8.3447   3.7201   37.998   9.8689   30.572   7.4739 7.426052 12.37961 
1 1 1    9    4    0 o  235.729   8.4823  445.182   23.747  489.418   61.528  437.440   25.741  241.173   15.538  230.285   6.8081 10.88739 16.96452 
1 1 1    9    4    1 o  106.514   15.250   89.670   21.395  118.039   49.180   83.047   23.761  113.568   26.806   99.461   14.551 14.10748 30.50054 
1 1 1    9    4    2 o  232.221   7.7946  391.061   23.336  359.968   25.534  548.693   57.493  208.719   7.4511  255.722   13.693 -47.00269 15.58921 
1 1 1    9    4    3 o   50.646   22.479  -9.0111   37.305  -9.0111   37.305   0.0000   0.0000   50.646   22.479  ?   ?       ?      ? 
1 1 1    9    4    4 o  176.457   10.082  260.890   29.113  269.412   43.238  253.822   39.376  178.956   14.716  173.958   13.786 4.997940 20.16468 
1 1 1    9    4    5 o   90.283   17.942   79.283   27.236   58.762   49.817   88.033   32.528   81.954   29.277   98.611   20.748 -16.65723 35.88351 
1 1 1    9    4    6 o  111.470   13.684  139.797   17.744  157.684   19.859   68.996   39.510  137.589   8.7910   85.350   25.917 52.23917 27.36710 
1 1 1    9    4    7 o  167.047   12.767  230.903   32.771  210.773   39.228  277.408   59.623  156.944   15.223  177.149   20.499 -20.20457 25.53360 
1 1 1    9    4    8 o  120.699   15.126  169.749   21.525  192.734   24.125   80.028   47.665  151.639   9.6899   89.759   28.658 61.87901 30.25165 
1 1 1    9    4    9 o   63.018   14.746   28.802   7.6027   28.931   7.6790   22.396   54.044   58.926   7.9371   67.109   28.404 -8.183296 29.49233 
1 1 1    9    4   10 o   37.645   13.867   0.0383   3.6064   0.1065   3.6131 -18.1729   59.077   17.246   7.3243   58.044   26.750 -40.79794 27.73421 
1 1 1    9    4   11 o   62.202   27.728   11.799   57.383   11.799   57.383   0.0000   0.0000   62.202   27.728  ?   ?       ?      ? 
1 1 1    9    4   12 o   53.446   12.055   29.341   7.7761   31.131   7.8369 -84.7067   62.546   60.720   7.8610   46.173   22.792 14.54699 24.10938 
1 1 1    9    4   13 o   43.198   6.3995   16.368   4.3874   19.233   6.5224   14.000   5.9294   46.751   8.8206   39.645   9.2742 7.105961 12.79902 
1 1 1    9    4   15 o   80.942   5.3642   55.100   7.0365   58.608   10.993   52.666   9.1583   82.931   8.0739   78.954   7.0648 3.976166 10.72843 
1 1 1    9    4   16 f   39.016   6.7531   13.693   4.2767   15.269   6.4112   12.430   5.7406   40.994   9.6801   37.038   9.4186 3.956490 13.50613 
1 1 1    9    4   17 o  124.605   4.8787  130.075   9.9810   0.0000   0.0000  130.075   9.9810  ?   ?   124.605   4.8787      ?      ? 
1 1 1    9    4   18 o   37.798   6.0977   12.730   3.5129   12.112   6.4427   12.992   4.1907   36.429   10.308   39.167   6.5167 -2.738052 12.19535 
1 1 1    9    5    0 o  178.357   7.3859  249.106   20.608  217.565   24.986  316.222   36.448  161.947   9.3968  194.767   11.398 -32.81960 14.77183 
1 1 1    9    5    1 o  160.513   9.0516  215.308   23.832  205.921   32.854  225.734   34.623  156.838   12.758  164.188   12.843 -7.350693 18.10319 
1 1 1    9    5    2 o  147.790   10.567  134.164   21.258  292.823   50.876  100.606   23.398  185.932   16.666  109.648   12.997 76.28407 21.13460 
1 1 1    9    5    3 o  153.111   15.986  198.092   40.186  198.092   40.186   0.0000   0.0000  153.111   15.986  ?   ?       ?      ? 
1 1 1    9    5    4 o  140.709   12.169  171.112   27.878  158.308   41.094  182.028   37.945  135.321   18.496  146.097   15.819 -10.77646 24.33775 
1 1 1    9    5    5 f   36.832   12.415  -4.5008   2.5994  -4.6834   2.6064   29.381   35.507   10.079   4.9074   63.585   24.339 -53.50571 24.82901 
1 1 1    9    5    6 o  152.258   14.253  174.452   32.474  135.462   37.615  288.569   64.351  124.668   18.377  179.847   21.793 -55.17871 28.50675 
1 1 1    9    5    7 o   90.721   14.457   49.092   9.0019   46.938   9.1551  111.838   49.411   75.177   7.4172  106.266   27.947 -31.08858 28.91433 
1 1 1    9    5    8 o   61.336   15.475   10.535   5.3263   9.7779   5.3565   77.160   50.263   33.706   9.3507   88.967   29.503 -55.26028 30.94974 
1 1 1    9    5    9 o   91.419   7.4523   69.483   11.186   69.483   11.186   0.0000   0.0000   91.419   7.4523  ?   ?       ?      ? 
1 1 1    9    5   10 o   61.163   15.705   19.052   6.1538   18.609   6.1904   56.165   56.680   46.388   8.4387   75.938   30.254 -29.55046 31.40929 
1 1 1    9    5   11 o   77.153   30.535   66.884   57.383   66.884   57.383   0.0000   0.0000   77.153   30.535  ?   ?       ?      ? 
1 1 1    9    5   12 o   63.022   28.476   15.404   62.826   0.0000   0.0000   15.404   62.826  ?   ?    63.022   28.476      ?      ? 
1 1 1    9    5   13 o   50.784   5.9449   22.207   4.8484   20.680   6.7490   23.834   6.9698   48.561   8.7882   53.008   8.0083 -4.446270 11.88974 
1 1 1    9    5   14 o   94.379   7.7095   75.926   11.947   75.926   11.947   0.0000   0.0000   94.379   7.7095  ?   ?       ?      ? 
1 1 1    9    5   15 o  128.025   7.6451  139.556   16.070  139.556   16.070   0.0000   0.0000  128.025   7.6451  ?   ?       ?      ? 
1 1 1    9    5   16 o   95.193   4.6577   76.584   6.7178   77.082   12.087   76.362   8.0809   94.853   7.7612   95.533   5.1519 -0.6793747 9.315484 
1 1 1    9    5   18 o  104.618   5.0848   91.110   7.5238   99.268   15.371   88.540   8.6281  106.520   8.7889  102.715   5.1162 3.805397 10.16952 
1 1 1    9    6    0 o  184.745   8.8731  283.820   26.314  291.231   42.089  279.065   33.716  186.395   13.753  183.094   11.216 3.300491 17.74623 
1 1 1    9    6    1 o  139.232   8.4131  163.114   18.888  153.416   29.107  170.168   24.824  135.394   13.094  143.071   10.568 -7.677048 16.82627 
1 1 1    9    6    2 o  106.144   11.986   89.641   19.956  118.683   35.161   75.840   24.238  117.686   18.197   94.603   15.605 23.08264 23.97179 
1 1 1    9    6    3 o   61.916   15.891   19.890   20.206   55.484   37.357   5.1697   24.024   78.284   25.410   45.548   19.089 32.73601 31.78160 
1 1 1    9    6    4 o   86.190   11.672   85.832   14.319  108.601   16.813   25.700   27.323  114.153   8.9706   58.228   21.551 55.92494 23.34353 
1 1 1    9    6    5 o  199.056   13.527  336.192   44.209   0.0000   0.0000  336.192   44.209  ?   ?   199.056   13.527      ?      ? 
1 1 1    9    6    6 o  165.352   10.431  203.179   17.476  195.468   18.364  277.139   56.874  153.507   7.2864  177.197   19.549 -23.69029 20.86246 
1 1 1    9    6    7 o   89.830   18.727   77.298   29.164   71.269   38.027   85.908   45.445   86.195   25.248   93.465   27.664 -7.270058 37.45384 
1 1 1    9    6    8 o  126.190   16.190  151.454   32.181  170.850   43.483  127.965   47.852  138.284   19.152  114.097   26.109 24.18723 32.38000 
1 1 1    9    6    9 o   37.748   18.509 -65.7386   39.053 -65.7386   39.053   0.0000   0.0000   37.748   18.509  ?   ?       ?      ? 
1 1 1    9    6   10 o   77.824   14.648   66.198   11.318   67.917   11.567   27.511   54.870   89.978   7.8296   65.669   28.231 24.30891 29.29650 
1 1 1    9    6   11 o   63.452   19.220   23.128   34.338  -4.0690   41.880   78.914   59.980   49.402   22.676   77.502   31.040 -28.10077 38.44047 
1 1 1    9    6   12 o   75.510   31.224   74.476   63.050   0.0000   0.0000   74.476   63.050  ?   ?    75.510   31.224      ?      ? 
1 1 1    9    6   13 o   71.005   5.4407   42.428   6.3271   38.975   8.6219   46.457   9.3138   67.879   7.7363   74.132   7.6522 -6.253166 10.88143 
1 1 1    9    6   14 o   92.339   4.7124   71.635   6.6222   72.588   11.848   71.202   7.9862   92.327   7.8159   92.352   5.2669 -0.2468872E-01 9.424868 
1 1 1    9    6   15 o  152.390   4.9332  192.644   9.9305  205.562   22.220  189.420   11.101  153.977   8.7890  150.803   4.4834 3.174576 9.866490 
1 1 1    9    6   16 o   85.381   5.1078   58.716   6.0601   69.396   12.948   55.719   6.8577   89.221   8.8385   81.542   5.1222 7.679512 10.21552 
1 1 1    9    6   17 o   36.913   5.6853   14.103   3.6816   3.2228   6.0124   20.630   4.6567   24.441   9.8138   49.385   5.7431 -24.94383 11.37070 
1 1 1    9    7    0 o   78.101   13.152   59.293   18.975   13.761   30.418   88.299   24.278   54.138   21.955  102.063   14.488 -47.92560 26.30464 
1 1 1    9    7    1 o   40.735   12.702  -3.7892   16.233 -11.4514   27.102   0.4974   20.271   41.398   18.704   40.071   17.191 1.327862 25.40431 
1 1 1    9    7    2 o  107.492   13.663  109.872   22.802   46.737   32.215  173.255   32.278   72.167   23.605  142.816   13.766 -70.64882 27.32539 
1 1 1    9    7    3 o  154.531   13.288  202.552   33.714   0.0000   0.0000  202.552   33.714  ?   ?   154.531   13.288      ?      ? 
1 1 1    9    7    4 o  177.924   10.359  267.201   30.056  246.682   39.773  294.520   45.893  170.234   14.230  185.614   15.059 -15.37959 20.71877 
1 1 1    9    7    5 o  131.832   14.346  149.663   29.469  108.983   38.018  210.895   46.644  108.500   22.092  155.164   18.309 -46.66425 28.69295 
1 1 1    9    7    6 o  179.214   7.5367  240.428   20.549  355.727   39.167  196.639   24.138  205.180   11.627  153.247   9.5931 51.93236 15.07333 
1 1 1    9    7    7 o   82.424   25.236   65.767   37.357   65.767   37.357   0.0000   0.0000   82.424   25.236  ?   ?       ?      ? 
1 1 1    9    7    8 o   75.121   13.234   66.215   11.132   70.052   11.491   7.5939   44.912   91.738   7.6289   58.503   25.345 33.23458 26.46837 
1 1 1    9    7    9 o   38.117   18.569 -53.7437   37.470 -53.7437   37.470   0.0000   0.0000   38.117   18.569  ?   ?       ?      ? 
1 1 1    9    7   10 o   59.748   13.691   31.239   7.7138   31.662   7.7964   11.633   53.104   61.248   7.7530   58.249   26.262 2.998611 27.38287 
1 1 1    9    7   11 o  115.263   15.412  179.001   22.175  204.757   24.540   64.396   51.765  154.873   9.6509   75.653   29.275 79.21981 30.82487 
1 1 1    9    7   12 o   44.407   21.963 -80.5570   59.080   0.0000   0.0000 -80.5570   59.080  ?   ?    44.407   21.963      ?      ? 
1 1 1    9    7   13 f   60.387   5.0611   29.016   4.4646   35.154   8.9061   26.956   5.1598   64.014   8.4737   56.760   5.5367 7.253815 10.12222 
1 1 1    9    7   14 o   58.797   5.7664   29.516   5.5577   27.377   7.7806   31.744   7.9416   56.559   8.3785   61.034   7.9249 -4.475105 11.53273 
1 1 1    9    7   15 o   71.408   5.1481   39.295   5.0521   51.551   11.215   36.174   5.6588   77.085   8.8609   65.731   5.2435 11.35397 10.29610 
1 1 1    9    7   16 o   72.222   5.0528   44.428   5.4343   45.291   10.087   44.075   6.4505   72.077   8.5235   72.368   5.4289 -0.2915573 10.10555 
1 1 1    9    7   17 f   44.752   5.9128   17.029   3.7724   18.878   7.3831   16.375   4.3886   45.447   10.151   44.057   6.0669 1.389782 11.82566 
1 1 1    9    8    0 o  161.152   7.8879  213.587   20.640  178.915   27.116  261.342   31.824  145.877   11.322  176.427   10.986 -30.55063 15.77578 
1 1 1    9    8    1 o   68.618   14.398   32.196   17.404   73.310   31.957   14.859   20.752   88.956   22.002   48.279   18.577 40.67656 28.79587 
1 1 1    9    8    2 o  162.726   6.8595  221.863   15.316  222.507   17.435  219.685   32.060  164.007   6.4746  161.445   12.095 2.561859 13.71893 
1 1 1    9    8    3 o  141.314   11.785  162.847   26.571  129.681   33.270  221.257   44.152  122.608   16.527  160.020   16.805 -37.41187 23.57037 
1 1 1    9    8    4 o   36.702   11.510   1.3858   3.7657   1.1048   3.7976   17.871   29.088   18.916   7.7248   54.488   21.685 -35.57191 23.01942 
1 1 1    9    8    5 o  139.061   17.771  169.025   40.576  169.025   40.576   0.0000   0.0000  139.061   17.771  ?   ?       ?      ? 
1 1 1    9    8    6 o   70.088   17.529   43.302   25.903   27.950   37.769   56.935   35.593   62.874   24.808   77.303   24.773 -14.42905 35.05901 
1 1 1    9    8    7 o  166.950   11.228  242.575   30.647  245.299   41.669  239.365   45.234  168.436   15.067  165.464   16.650 2.971924 22.45587 
1 1 1    9    8    8 o  106.693   13.817   70.896   10.441   67.277   10.653  158.970   52.555   89.734   7.2308  123.653   26.670 -33.91869 27.63318 
1 1 1    9    8    9 o   70.579   7.1763   41.713   8.3160   41.713   8.3160   0.0000   0.0000   70.579   7.1763  ?   ?       ?      ? 
1 1 1    9    8   10 o   43.204   13.181   9.3204   5.3498   9.5205   5.3807  -7.9830   50.036   33.011   9.4481   53.397   24.611 -20.38587 26.36268 
1 1 1    9    8   11 o   44.737   12.244   15.557   6.3019   16.425   6.3416 -53.1542   56.409   42.999   9.2566   46.474   22.672 -3.475414 24.48847 
1 1 1    9    8   12 o   93.370   7.2249   73.590   11.076   0.0000   0.0000   73.590   11.076  ?   ?    93.370   7.2249      ?      ? 
1 1 1    9    8   13 o   81.224   4.9148   53.703   5.7538   60.051   11.525   51.595   6.6407   83.789   8.3774   78.659   5.1419 5.129997 9.829579 
1 1 1    9    8   15 o  145.364   4.1001  178.875   9.5743  173.220   15.045  182.724   12.412  143.018   6.4072  147.710   5.1178 -4.691956 8.200294 
1 1 1    9    8   16 o   35.464   6.7727   11.052   3.7997   0.0000   0.0000   11.052   3.7997  ?   ?    35.464   6.7727      ?      ? 
1 1 1    9    8   17 o  114.804   5.1646  110.069   8.1076  120.587   17.374  107.141   9.1669  116.682   9.0691  112.925   4.9442 3.757042 10.32925 
1 1 1    9    9    0 o   95.946   12.877   92.313   19.310   37.919   29.405  133.553   25.604   66.172   22.570  125.719   12.404 -59.54652 25.75440 
1 1 1    9    9    1 o  150.911   6.6526  183.633   10.541  181.655   11.188  199.264   31.450  148.437   4.5906  153.386   12.488 -4.948853 13.30527 
1 1 1    9    9    2 o   57.552   13.695   14.887   20.576 -40.0396   31.210   57.117   27.366   36.840   17.701   78.263   20.902 -41.42270 27.39040 
1 1 1    9    9    3 o  134.501   8.5178  151.880   14.120  151.248   15.506  154.948   34.169  135.030   6.9943  133.973   15.534 1.057648 17.03570 
1 1 1    9    9    4 o  131.224   9.0686  138.473   13.970  135.173   15.097  158.130   36.849  127.610   7.2056  134.838   16.645 -7.227989 18.13729 
1 1 1    9    9    5 o   72.449   11.512   61.719   11.799   71.108   12.923   14.679   28.926   92.270   8.5302   52.629   21.386 39.64136 23.02437 
1 1 1    9    9    6 o  184.536   10.333  293.315   31.191  280.492   42.017  309.056   46.551  180.331   14.191  188.742   15.022 -8.411591 20.66512 
1 1 1    9    9    7 o   40.985   12.754   1.9923   3.7735   1.6464   3.7947   32.692   35.752   19.554   7.8158   62.415   24.280 -42.86181 25.50712 
1 1 1    9    9    8 o   90.460   13.219  104.179   15.970  119.242   17.567   32.449   38.334  118.688   9.0146   62.232   24.853 56.45598 26.43774 
1 1 1    9    9    9 o   73.192   7.5811   45.106   9.1103   45.106   9.1103   0.0000   0.0000   73.192   7.5811  ?   ?       ?      ? 
1 1 1    9    9   10 o   90.349   15.734   74.287   35.891  190.751   50.146 -48.0432   51.393  135.496   22.541   45.203   21.958 90.29282 31.46838 
1 1 1    9    9   11 o   92.311   31.564  113.614   57.511   0.0000   0.0000  113.614   57.511  ?   ?    92.311   31.564      ?      ? 
1 1 1    9    9   12 o   54.224   5.8817   25.216   5.2337   24.133   7.3365   26.338   7.4684   53.007   8.4297   55.440   8.2047 -2.433140 11.76343 
1 1 1    9    9   13 o   70.660   4.8124   42.868   5.2410   40.160   8.9621   44.276   6.4610   68.561   7.9615   72.759   5.4085 -4.198257 9.624805 
1 1 1    9    9   14 o   57.978   5.2673   24.064   4.2151   38.130   9.6074   20.711   4.6907   66.317   8.8235   49.639   5.7554 16.67823 10.53461 
1 1 1    9    9   15 o  112.487   5.3782  102.690   7.8701  119.499   18.298   98.875   8.7177  116.299   9.5828  108.675   4.8858 7.624023 10.75642 
1 1 1    9    9   16 o  113.804   4.5215  110.467   8.0714  106.422   13.422  112.759   10.102  111.630   7.3234  115.978   5.3051 -4.348251 9.043013 
1 1 1    9   10    0 o   54.967   10.620   21.796   5.9847   21.158   6.2021   30.420   22.805   50.481   7.4829   59.452   19.878 -8.971157 21.24001 
1 1 1    9   10    1 o   51.943   14.490   16.031   18.393   8.0863   28.166   21.939   24.286   49.488   20.700   54.397   20.282 -4.908386 28.97967 
1 1 1    9   10    2 o   75.759   10.355   67.150   12.442   92.549   14.954   10.032   22.425  105.269   8.6522   46.248   18.816 59.02050 20.70981 
1 1 1    9   10    3 o  114.345   13.131  118.894   23.495  108.971   36.148  126.152   30.915  108.200   21.106  120.491   15.627 -12.29066 26.26143 
1 1 1    9   10    4 o  119.934   13.218  130.535   24.983  112.857   36.675  145.841   34.126  110.385   21.003  129.482   16.052 -19.09692 26.43507 
1 1 1    9   10    5 o  163.465   6.6910  202.967   16.642  289.362   31.638  169.918   19.568  184.618   10.438  142.312   8.3746 42.30542 13.38198 
1 1 1    9   10    6 o   46.226   12.187   11.088   5.3461   10.621   5.4280   26.190   30.889   34.834   9.3116   57.619   22.526 -22.78500 24.37442 
1 1 1    9   10    7 o   79.029   15.898   50.219   28.769 -18.9831   39.148  131.477   42.421   45.402   21.212  112.655   23.686 -67.25251 31.79624 
1 1 1    9   10    8 o   47.069   21.727 -12.0265   39.206 -12.0265   39.206   0.0000   0.0000   47.069   21.727  ?   ?       ?      ? 
1 1 1    9   10    9 o   56.532   10.725   40.305   9.3796   44.777   9.5771 -64.7501   46.419   72.646   8.0294   40.418   19.890 32.22755 21.44991 
1 1 1    9   10   10 o   86.564   20.631   96.576   38.593   50.946   59.950  128.868   50.432   69.466   29.676  103.662   28.668 -34.19552 41.26169 
1 1 1    9   10   11 o  101.587   7.6116   87.895   12.696   87.895   12.696   0.0000   0.0000  101.587   7.6116  ?   ?       ?      ? 
1 1 1    9   10   12 o   59.840   7.8991   30.500   7.7608   0.0000   0.0000   30.500   7.7608  ?   ?    59.840   7.8991      ?      ? 
1 1 1    9   10   13 o   74.256   5.6215   46.008   6.6692   53.307   11.044   41.818   8.3671   78.491   8.5696   70.022   7.2779 8.469452 11.24300 
1 1 1    9   10   14 o   34.119   5.7503   11.740   3.3465   4.5521   5.8809   15.183   4.0696   25.851   9.9029   42.387   5.8477 -16.53687 11.50053 
1 1 1    9   10   15 o   41.513   6.0836   16.646   3.7598   12.087   6.7475   18.700   4.5278   36.040   10.658   46.985   5.8694 -10.94461 12.16713 
1 1 1    9   10   16 o  108.645   5.1806   98.735   7.7423  108.459   16.460   95.972   8.7735  110.493   9.0729  106.797   5.0035 3.695923 10.36115 
1 1 1    9   11    0 o   65.139   19.730   38.624   22.920   0.0000   0.0000   38.624   22.920  ?   ?    65.139   19.730      ?      ? 
1 1 1    9   11    1 o  117.946   12.726  106.505   22.315   69.158   26.629  194.580   40.893   86.692   19.213  149.201   16.693 -62.50834 25.45200 
1 1 1    9   11    2 o   37.555   8.7646   13.518   5.7141   16.389   5.8711 -38.0460   24.882   43.544   8.5171   31.565   15.321 11.97914 17.52911 
1 1 1    9   11    3 o  179.606   10.218  274.866   29.466  246.890   37.276  321.466   48.109  168.515   13.473  190.697   15.365 -22.18169 20.43548 
1 1 1    9   11    4 o  150.564   7.6956  195.957   16.914  198.808   19.940  188.643   31.934  153.957   7.8885  147.171   13.216 6.786331 15.39125 
1 1 1    9   11    5 o   34.269   16.522  -7.3518   1.1567  -7.3039   1.1577 -34.8942   27.741  ?   ?    34.269   16.522      ?      ? 
1 1 1    9   11    6 o   45.872   11.309   16.587   6.0704   16.856   6.1984   10.273   30.033   43.681   8.9438   48.063   20.774 -4.382114 22.61740 
1 1 1    9   11    7 o   40.177   9.2227   14.233   5.9550   14.233   5.9550   0.0000   0.0000   40.177   9.2227  ?   ?       ?      ? 
1 1 1    9   11    8 o   51.507   23.201   6.0216   41.330   6.0216   41.330   0.0000   0.0000   51.507   23.201  ?   ?       ?      ? 
1 1 1    9   11    9 o  106.315   13.423  103.826   11.456  102.850   11.870  117.064   43.716  110.775   6.5265  101.854   26.040 8.921295 26.84564 
1 1 1    9   11   10 o  120.580   6.9478  123.081   13.755   0.0000   0.0000  123.081   13.755  ?   ?   120.580   6.9478      ?      ? 
1 1 1    9   11   11 o   85.988   5.3028   62.484   7.4666   65.715   11.058   59.776   10.123   87.965   7.6562   84.010   7.3389 3.954910 10.60556 
1 1 1    9   11   12 o   83.518   7.8839   59.910   10.811   59.910   10.811   0.0000   0.0000   83.518   7.8839  ?   ?       ?      ? 
1 1 1    9   11   13 o   74.586   11.496   89.491   15.732  100.924   16.177 -109.8217   67.544  107.366   9.1770   41.806   21.080 65.55948 22.99103 
1 1 1    9   11   14 o   26.922   6.1438   6.1423   2.8302   5.7511   5.7603   6.2668   3.2494   27.238   9.9253   26.606   7.2437 0.6319847 12.28751 
1 1 1    9   11   15 o   60.097   5.5507   30.426   5.4769   0.0000   0.0000   30.426   5.4769  ?   ?    60.097   5.5507      ?      ? 
1 1 1    9   12    0 o  111.728   7.7311  107.454   13.651  145.814   19.899   73.352   18.762  131.352   9.2269   92.103   12.407 39.24919 15.46216 
1 1 1    9   12    1 o   69.543   13.376   42.953   19.284   1.6190   27.451   83.219   27.094   44.895   19.627   94.191   18.178 -49.29533 26.75224 
1 1 1    9   12    2 o   43.912   13.219   1.5384   18.253 -32.6389   31.706   18.481   22.323   37.948   18.128   49.876   19.246 -11.92771 26.43893 
1 1 1    9   12    3 o   39.121   12.724 -13.9854   19.306 -43.1210   33.247   0.8379   23.714   36.677   17.781   41.566   18.205 -4.888474 25.44767 
1 1 1    9   12    4 o   71.523   15.806   56.614   22.653   28.581   34.864   77.097   29.802   57.240   23.394   85.806   21.262 -28.56568 31.61241 
1 1 1    9   12    5 o  114.009   13.688  122.071   24.401  135.054   39.687  114.180   30.939  116.536   21.535  111.482   16.903 5.053986 27.37677 
1 1 1    9   12    6 o  148.716   6.2973  185.127   15.376  185.127   15.376   0.0000   0.0000  148.716   6.2973  ?   ?       ?      ? 
1 1 1    9   12    7 o   36.842   9.4131   12.100   5.7149   12.100   5.7149   0.0000   0.0000   36.842   9.4131  ?   ?       ?      ? 
1 1 1    9   12    8 o   90.139   18.798   95.711   29.543   97.137   45.735   94.689   38.700   88.849   28.040   91.429   25.043 -2.580978 37.59511 
1 1 1    9   12    9 o   61.736   14.076   35.936   8.4669   22.405   60.749   36.204   8.5504   58.408   26.990   65.065   8.0039 -6.657143 28.15188 
1 1 1    9   12   10 o   15.941   6.8310  -0.0387   3.1943   0.0000   0.0000  -0.0387   3.1943  ?   ?    15.941   6.8310      ?      ? 
1 1 1    9   12   11 o   60.233   5.6158   31.194   5.5505   30.136   7.8697   32.243   7.8298   59.161   8.1018   61.306   7.7787 -2.145058 11.23157 
1 1 1    9   12   12 o   19.093   8.1616   0.2506   4.5398   0.2506   4.5398   0.0000   0.0000   19.093   8.1616  ?   ?       ?      ? 
1 1 1    9   12   13 o  105.166   6.8752   94.198   11.871   0.0000   0.0000   94.198   11.871  ?   ?   105.166   6.8752      ?      ? 
1 1 1    9   12   14 f   61.307   5.9600   31.972   5.9217   35.726   9.3141   29.425   7.6719   64.122   8.8470   58.492   7.9885 5.629929 11.92001 
1 1 1    9   13    0 o   91.607   6.9302   70.632   10.424   70.632   10.424   0.0000   0.0000   91.607   6.9302  ?   ?       ?      ? 
1 1 1    9   13    1 o   94.189   19.410   88.198   29.019   88.198   29.019   0.0000   0.0000   94.189   19.410  ?   ?       ?      ? 
1 1 1    9   13    3 o   44.948   20.490  -7.5574   33.424  -7.5574   33.424   0.0000   0.0000   44.948   20.490  ?   ?       ?      ? 
1 1 1    9   13    5 o   34.113   16.959 -70.4156   36.981 -70.4156   36.981   0.0000   0.0000   34.113   16.959  ?   ?       ?      ? 
1 1 1    9   13    6 o   57.463   24.605   23.051   41.383   23.051   41.383   0.0000   0.0000   57.463   24.605  ?   ?       ?      ? 
1 1 1    9   13    7 o   54.574   9.9859   38.237   9.1240   43.645   9.4384 -38.8986   35.647   71.515   8.0383   37.633   18.283 33.88163 19.97179 
1 1 1    9   13    8 o   79.157   13.322   25.427   6.8649   22.719   6.9509  132.820   43.766   51.560   8.2110  106.754   25.348 -55.19384 26.64483 
1 1 1    9   13    9 o   48.185   23.562 -45.1317   61.996 -45.1317   61.996   0.0000   0.0000   48.185   23.562  ?   ?       ?      ? 
1 1 1    9   13   10 o  120.679   6.6696  123.468   13.215  123.468   13.215   0.0000   0.0000  120.679   6.6696  ?   ?       ?      ? 
1 1 1    9   13   12 f   37.650   6.8402   13.125   4.3062   10.342   6.3492   15.495   5.8599   33.828   10.412   41.472   8.8740 -7.643894 13.68040 
1 1 1    9   13   13 o   31.669   6.6787   8.8211   4.0363   3.9849   5.9404   12.969   5.5012   25.411   9.8937   37.928   8.9740 -12.51774 13.35737 
1 1 1    9   14    0 o  153.801   11.682  208.208   29.499   0.0000   0.0000  208.208   29.499  ?   ?   153.801   11.682      ?      ? 
1 1 1    9   14    1 o   57.900   9.3983   40.921   9.2468   50.810   10.326   0.8962   20.774   77.307   8.1354   38.494   16.945 38.81338 18.79669 
1 1 1    9   14    2 o  107.145   5.4353   95.727   9.5617   95.727   9.5617   0.0000   0.0000  107.145   5.4353  ?   ?       ?      ? 
1 1 1    9   14    3 o  120.565   5.8668  121.384   11.613  121.384   11.613   0.0000   0.0000  120.565   5.8668  ?   ?       ?      ? 
1 1 1    9   14    4 o   34.397   9.1049   10.488   5.2226   10.488   5.2226   0.0000   0.0000   34.397   9.1049  ?   ?       ?      ? 
1 1 1    9   14    5 o   34.349   10.974   3.5894   4.2255   3.5074   4.2691   7.5528   29.669   22.757   8.4996   45.941   20.236 -23.18424 21.94812 
1 1 1    9   14    6 o   48.921   9.3479   29.259   7.8238   33.755   8.0893 -35.8652   30.788   62.907   7.8320   34.935   16.976 27.97180 18.69583 
1 1 1    9   14    7 o   46.777   9.8706   24.014   7.4445   27.075   7.6519 -30.1746   32.193   56.296   8.2785   37.259   17.922 19.03688 19.74129 
1 1 1    9   14   10 o   48.907   9.6306   21.784   7.4581   21.784   7.4581   0.0000   0.0000   48.907   9.6306  ?   ?       ?      ? 
1 1 1    9   14   11 o   78.721   8.4494   53.944   10.921   53.944   10.921   0.0000   0.0000   78.721   8.4494  ?   ?       ?      ? 
1 1 1    9   14   12 f   59.873   14.180   31.894   8.6109   31.731   8.7092   39.000   57.464   60.448   8.7752   59.299   26.968 1.148670 28.35972 
1 1 1    9   15    0 o   99.969   15.346   93.009   25.188   0.0000   0.0000   93.009   25.188  ?   ?    99.969   15.346      ?      ? 
1 1 1    9   15    1 o  116.387   11.375  121.872   20.245  147.971   37.025  110.742   24.179  122.370   18.428  110.404   13.339 11.96686 22.74924 
1 1 1    9   15    2 o   36.466   12.168 -14.1223   18.003 -28.4149   33.116  -8.1259   21.450   37.920   18.224   35.012   16.129 2.907269 24.33614 
1 1 1    9   15    3 f   39.156   10.815  -1.7013   3.0088  -2.4082   3.0308   46.676   25.071   12.997   6.0138   65.315   20.777 -52.31836 21.62944 
1 1 1    9   15    4 f   77.572   18.588   63.938   23.590   97.305   56.533   56.903   25.958   82.125   30.880   73.019   20.701 9.105438 37.17662 
1 1 1    9   15    5 o   89.574   11.353   71.180   9.4004   69.856   9.8574   84.477   31.234   91.041   6.5946   88.108   21.727 2.932442 22.70614 
1 1 1    9   15    6 o   51.530   9.5679   33.357   8.7574   38.951   9.1549 -26.9051   30.046   67.252   8.2910   35.808   17.246 31.44405 19.13585 
1 1 1    9   15    7 f   95.187   23.318  106.248   36.154   0.0000   0.0000  106.248   36.154  ?   ?    95.187   23.318      ?      ? 
1 1 1    9   15    8 o   70.887   8.2283   43.393   9.5767   43.393   9.5767   0.0000   0.0000   70.887   8.2283  ?   ?       ?      ? 
1 1 1    9   15    9 o   70.130   5.5143   41.917   6.2232   44.853   9.9579   40.035   7.9716   71.834   8.4431   68.427   7.0955 3.406784 11.02870 
1 1 1    9   15   10 o   12.028   4.1063  -4.5974   2.0737  -2.5029   3.8584  -5.4482   2.4591   14.969   6.8754   9.0869   4.4918 5.882294 8.212615 
1 1 1    9   15   11 o   21.787   6.0930   2.4238   3.1092   3.7811   5.2504   1.6909   3.8584   24.159   9.3305   19.414   7.8382 4.745335 12.18591 
1 1 1    9   16    0 o   37.629   12.185  -8.8006   17.524 -36.0888   30.649   4.4537   21.360   35.063   17.015   40.194   17.446 -5.131031 24.36974 
1 1 1    9   16    1 o   34.662   11.630 -20.2414   17.973 -47.2273   31.513  -7.2298   21.882   33.533   16.480   35.792   16.415 -2.258514 23.25995 
1 1 1    9   16    2 o   56.556   15.410   31.390   19.169   40.171   33.982   27.292   23.215   60.377   23.620   52.735   19.796 7.642273 30.81915 
1 1 1    9   16    3 f   31.107   9.5256   4.7701   4.3901   5.1519   4.4710  -5.5010   23.192   25.365   8.7947   36.850   16.900 -11.48483 19.05116 
1 1 1    9   16    4 o   61.881   11.021   42.393   9.1051   44.632   9.7403   26.883   25.633   71.938   8.2466   51.825   20.441 20.11301 22.04152 
1 1 1    9   16    5 o   75.825   11.272   71.831   12.202   83.306   13.749   29.256   26.483   98.196   8.5277   53.455   20.869 44.74033 22.54367 
1 1 1    9   16    6 o   30.852   10.356   1.4701   4.3705   1.5238   4.4208  -0.8498   29.066   20.276   8.3135   41.427   18.970 -21.15120 20.71138 
1 1 1    9   16    7 o   73.350   5.4151   46.415   6.5093   43.106   9.1720   49.774   9.2394   70.595   7.9131   76.105   7.3942 -5.510109 10.83016 
1 1 1    9   16    8 o   65.273   7.4201   36.656   7.9520   0.0000   0.0000   36.656   7.9520  ?   ?    65.273   7.4201      ?      ? 
1 1 1    9   16    9 o  106.114   8.0492   96.882   14.024   96.882   14.024   0.0000   0.0000  106.114   8.0492  ?   ?       ?      ? 
1 1 1    9   17    0 o   52.611   20.191   28.117   24.474   0.0000   0.0000   28.117   24.474  ?   ?    52.611   20.191      ?      ? 
1 1 1    9   17    1 o   53.541   9.4047   36.067   8.7055   42.587   9.3272  -8.0038   24.249   70.389   8.0707   36.694   16.990 33.69474 18.80948 
1 1 1    9   17    2 o   37.777   12.746 -21.2796   19.942   0.9738   35.017 -31.9616   24.261   45.062   20.703   30.491   14.873 14.57096 25.49153 
1 1 1    9   17    3 o   46.128   11.567   9.6120   5.1397   8.1458   5.2456   44.806   25.700   30.351   9.4840   61.905   21.100 -31.55432 23.13378 
1 1 1    9   17    4 f   54.401   11.046   29.254   7.4368   29.464   7.7416   26.753   26.764   58.270   8.0918   50.532   20.557 7.738392 22.09202 
1 1 1    9   17    5 o   32.798   8.9814   8.8911   5.5530   11.153   5.6509 -54.7215   29.969   35.027   9.5591   30.569   15.208 4.458576 17.96282 
1 1 1    9   17    6 o   30.112   10.243   1.3859   4.5914   1.5787   4.6419  -7.3222   31.197   20.616   8.4936   39.607   18.642 -18.99073 20.48533 
1 1 1    9   17    7 o   78.718   5.4071   53.140   6.9664   52.366   10.215   53.813   9.5247   78.039   7.9727   79.398   7.3064 -1.359680 10.81423 
1 1 1    9   17    8 o   41.181   8.9143   15.489   5.8525   0.0000   0.0000   15.489   5.8525  ?   ?    41.181   8.9143      ?      ? 
1 1 1    9   18    0 o   90.731   10.909   93.599   14.088  124.977   17.932   42.992   22.772  119.550   9.1355   61.912   19.813 57.63750 21.81753 
1 1 1    9   18    1 o   55.506   9.4550   40.198   9.2131   47.779   9.9007  -8.7591   25.160   74.364   8.1090   36.648   17.083 37.71593 18.90998 
1 1 1    9   18    2 o   64.686   17.591   60.911   26.904   43.394   62.728   64.859   29.782   57.753   26.939   71.618   22.630 -13.86535 35.18258 
1 1 1    9   18    3 o   46.312   11.887   15.206   6.1669   14.413   6.3030   32.978   29.832   39.482   9.7751   53.142   21.670 -13.65945 23.77300 
1 1 1    9   18    4 o   34.027   10.641   4.7210   4.9258   4.7023   5.0057   5.2925   27.681   25.191   9.2413   42.863   19.172 -17.67200 21.28277 
1 1 1    9   18    5 o   95.008   11.994  107.439   14.359  120.946   16.458   64.391   29.381  117.864   8.5048   72.153   22.429 45.71146 23.98738 
1 1 1    9   19    0 o   59.698   14.944   35.545   25.538 -40.4825   40.642   85.147   32.827   37.950   18.663   81.445   23.345 -43.49504 29.88823 
1 1 1    9   19    1 o   57.018   11.484   33.362   7.9166   33.469   8.2113   31.956   29.820   61.939   8.0744   52.097   21.503 9.842117 22.96871 
1 1 1    9   19    2 o   49.332   12.991   9.9622   5.5334   8.3514   5.6104   67.391   33.500   30.492   9.8423   68.173   24.045 -37.68077 25.98136 
1 1 1   10    0    0 o   78.360   17.217   64.680   27.444   64.680   27.444   64.680   27.444   78.360   24.349   78.360   24.349 0.000000 0.000000 
1 1 1   10    0    1 o  106.712   13.393  104.044   30.067  104.044   30.067  104.044   30.067  106.712   18.940  106.712   18.940 0.000000 0.000000 
1 1 1   10    0    3 o   26.417   13.155 -34.0650   31.744 -34.0650   31.744 -34.0650   31.744   26.417   18.604   26.417   18.604 0.000000 0.000000 
1 1 1   10    0    4 o   42.270   18.179   16.065   33.383   16.065   33.383   16.065   33.383   42.270   25.709   42.270   25.709 -0.000000 0.000000 
1 1 1   10    0    5 o   38.147   17.378   3.4363   35.543   3.4363   35.543   3.4363   35.543   38.147   24.577   38.147   24.577 -0.000000 0.000000 
1 1 1   10    0    6 o   34.626   17.128 -43.7492   51.174 -43.7492   51.174 -43.7492   51.174   34.626   24.222   34.626   24.222 0.000000 0.000000 
1 1 1   10    0    7 o  183.289   10.556  288.212   44.238  288.212   44.238  288.212   44.238  183.289   14.928  183.289   14.928 0.000000 0.000000 
1 1 1   10    0    8 o   66.152   22.574   58.669   40.285   58.669   40.285   58.669   40.285   66.152   31.924   66.152   31.924 0.000000 0.000000 
1 1 1   10    0   14 o  275.080   6.1181  637.276   38.990  637.276   38.990  637.276   38.990  275.080   8.6523  275.080   8.6523 -0.000000 0.000000 
1 1 1   10    0   15 o   6.3264   3.2383  -4.9564   2.5270  -4.9564   2.5270  -4.9564   2.5270   6.3264   4.5797   6.3264   4.5797 0.000000 0.000000 
1 1 1   10    0   16 o   38.350   8.4610   15.678   6.6062   15.678   6.6062   15.678   6.6062   38.350   11.966   38.350   11.966 0.000000 0.000000 
1 1 1   10    0   17 o   47.616   7.3855   21.661   7.1479   21.661   7.1479   21.661   7.1479   47.616   10.445   47.616   10.445 0.000000 0.000000 
1 1 1   10    1    0 o   55.002   14.284   16.309   18.806  -7.2861   26.655   39.696   26.537   42.637   18.960   67.366   21.370 -24.72896 28.56809 
1 1 1   10    1    1 o  156.051   11.347  204.121   29.074   0.0000   0.0000  204.121   29.074  ?   ?   156.051   11.347      ?      ? 
1 1 1   10    1    2 o   68.893   15.972   34.218   22.498   70.643   35.171   8.9890   29.270   86.856   23.908   50.930   21.185 35.92645 31.94348 
1 1 1   10    1    3 o  100.425   22.543   93.652   36.259   93.652   36.259   0.0000   0.0000  100.425   22.543  ?   ?       ?      ? 
1 1 1   10    1    4 o   57.099   16.088   15.842   23.627  -2.2864   33.901   32.964   32.946   49.663   21.759   64.534   23.703 -14.87094 32.17584 
1 1 1   10    1    5 o  156.231   10.967  209.474   28.094  199.568   38.567  220.675   41.009  152.347   15.418  160.115   15.599 -7.768112 21.93316 
1 1 1   10    1    6 o  108.607   19.546  104.566   33.281   79.912   39.981  160.205   60.061   90.800   25.674  126.414   29.479 -35.61449 39.09185 
1 1 1   10    1    7 o   41.778   14.116 -46.3060   27.366 -25.1555   39.632 -65.5783   37.832   46.355   21.552   37.201   18.236 9.154205 28.23207 
1 1 1   10    1    8 o   82.878   30.992   65.702   56.794   0.0000   0.0000   65.702   56.794  ?   ?    82.878   30.992      ?      ? 
1 1 1   10    1    9 o   60.305   14.989   24.811   7.0330   24.823   7.0828   23.905   59.395   54.399   7.9301   66.210   28.910 -11.81171 29.97783 
1 1 1   10    1   10 o   34.533   6.4605   10.429   3.7773   13.323   5.4929   7.8332   5.2028   38.825   8.8179   30.241   9.4445 8.584192 12.92107 
1 1 1   10    1   11 o   60.086   5.7602   27.907   5.4299   21.556   6.6142   41.034   9.5091   50.534   7.9718   69.637   8.3169 -19.10329 11.52046 
1 1 1   10    1   12 o   25.416   5.8406   4.1716   3.1417   9.3124   4.6875  -0.0211   4.2332   32.486   8.6387   18.346   7.8629 14.13986 11.68127 
1 1 1   10    1   14 o   67.775   5.6155   39.009   6.2324   41.768   9.2319   36.699   8.4480   69.935   8.0400   65.616   7.8416 4.319023 11.23091 
1 1 1   10    1   16 f   51.326   25.451 -31.4315   81.213 -31.4315   81.213   0.0000   0.0000   51.326   25.451  ?   ?       ?      ? 
1 1 1   10    1   17 o  123.316   6.8217  129.134   13.812   0.0000   0.0000  129.134   13.812  ?   ?   123.316   6.8217      ?      ? 
1 1 1   10    2    0 o   84.581   14.346   63.322   19.598   78.749   30.196   52.095   25.760   93.320   20.286   75.842   20.290 17.47812 28.69180 
1 1 1   10    2    1 o   74.745   14.820   48.295   22.093   8.2391   31.903   85.202   30.624   52.408   21.983   97.082   19.881 -44.67325 29.63990 
1 1 1   10    2    2 o  100.448   14.408   93.217   22.783   79.036   35.840  102.833   29.514   91.724   23.647  109.172   16.465 -17.44821 28.81512 
1 1 1   10    2    3 o  123.032   18.813  132.438   38.003  132.438   38.003   0.0000   0.0000  123.032   18.813  ?   ?       ?      ? 
1 1 1   10    2    4 f  193.428   9.0869  316.167   28.794  319.606   42.241  313.182   39.355  194.234   13.245  192.623   12.444 1.611633 18.17383 
1 1 1   10    2    6 o   51.957   24.137 -29.7835   49.544   0.0000   0.0000 -29.7835   49.544  ?   ?    51.957   24.137      ?      ? 
1 1 1   10    2    7 o   46.292   15.212 -24.8631   27.888 -20.3202   39.728 -29.2768   39.158   47.558   21.924   45.025   21.094 2.533085 30.42358 
1 1 1   10    2    8 o   69.998   19.099   9.6866   33.260 -32.5016   40.475   97.412   58.365   44.896   21.162   95.099   31.801 -50.20364 38.19860 
1 1 1   10    2    9 o   61.060   18.792   17.700   33.897   19.715   41.424   13.617   58.974   58.849   24.886   63.272   28.164 -4.423328 37.58361 
1 1 1   10    2   11 o  170.338   8.3353  246.040   23.312  246.040   23.312   0.0000   0.0000  170.338   8.3353  ?   ?       ?      ? 
1 1 1   10    2   12 o   27.836   6.3104   6.2716   3.3450   8.6975   4.8826   4.1260   4.5918   31.503   8.9946   24.169   8.8533 7.333834 12.62082 
1 1 1   10    2   13 o   20.082   5.6869   1.8403   2.8545   1.3199   4.0660   2.3460   4.0085   19.466   7.9761   20.698   8.1083 -1.232286 11.37375 
1 1 1   10    2   14 o  113.246   7.5846  109.169   14.102  109.169   14.102   0.0000   0.0000  113.246   7.5846  ?   ?       ?      ? 
1 1 1   10    2   16 f   67.220   31.264   88.960   83.520   88.960   83.520   0.0000   0.0000   67.220   31.264  ?   ?       ?      ? 
1 1 1   10    2   17 o   67.205   8.3516   39.053   9.2153   39.053   9.2153   0.0000   0.0000   67.205   8.3516  ?   ?       ?      ? 
1 1 1   10    3    0 o   62.274   15.146   31.614   18.694   40.305   28.509   25.058   24.761   67.677   22.209   56.871   20.600 10.80534 30.29215 
1 1 1   10    3    1 o  140.798   15.124  169.718   34.961  169.718   34.961   0.0000   0.0000  140.798   15.124  ?   ?       ?      ? 
1 1 1   10    3    2 o   57.239   23.338   16.375   34.597   16.375   34.597   0.0000   0.0000   57.239   23.338  ?   ?       ?      ? 
1 1 1   10    3    3 o  149.052   10.180  186.033   23.944  201.197   40.416  177.832   29.722  152.973   16.091  145.132   12.473 7.841522 20.35962 
1 1 1   10    3    4 o   45.111   20.236  -9.4474   31.079   0.0000   0.0000  -9.4474   31.079  ?   ?    45.111   20.236      ?      ? 
1 1 1   10    3    5 o   66.118   16.829   29.621   24.817   63.418   38.183   4.8999   32.656   81.309   25.617   50.928   21.833 30.38015 33.65857 
1 1 1   10    3    6 o   95.109   15.629   80.468   34.478  172.290   45.503 -43.3228   52.834  139.175   19.913   51.043   24.095 88.13219 31.25898 
1 1 1   10    3    7 o   70.642   14.462   43.435   8.6556   43.813   8.7905   31.391   49.596   72.600   7.3746   68.684   27.967 3.915054 28.92319 
1 1 1   10    3    8 o  122.094   15.495  167.109   19.685  177.101   21.263  107.188   52.072  145.080   8.9266   99.108   29.677 45.97169 30.99003 
1 1 1   10    3    9 o  105.283   31.769  130.199   59.505   0.0000   0.0000  130.199   59.505  ?   ?   105.283   31.769      ?      ? 
1 1 1   10    3   10 o   50.659   15.153   11.644   5.4451   11.445   5.4671   36.132   60.692   35.916   9.2232   65.403   28.868 -29.48744 30.30578 
1 1 1   10    3   11 o  113.761   5.5258  109.393   10.285  107.372   13.924  111.820   15.259  112.733   7.5226  114.788   8.0962 -2.054626 11.05163 
1 1 1   10    3   12 o   53.304   5.6728   23.913   4.9482   26.531   7.3388   21.731   6.7003   55.968   7.9863   50.639   8.0588 5.328716 11.34569 
1 1 1   10    3   13 o   72.831   5.5502   45.231   6.6315   46.117   9.6055   44.424   9.1667   73.471   7.9628   72.190   7.7339 1.280891 11.10041 
1 1 1   10    3   16 o   99.554   8.0041   85.557   13.083   85.557   13.083   0.0000   0.0000   99.554   8.0041  ?   ?       ?      ? 
1 1 1   10    4    0 o   44.577   12.728 -11.7603   18.834 -71.5550   29.638   28.743   24.393   30.201   15.041   58.953   20.536 -28.75166 25.45564 
1 1 1   10    4    1 o   45.407   13.928  -1.5843   19.633 -17.7199   31.104   9.1025   25.314   42.597   19.549   48.217   19.846 -5.619999 27.85698 
1 1 1   10    4    2 o  179.186   8.4467  271.462   24.738  245.425   35.284  296.633   34.692  170.444   12.608  187.928   11.243 -17.48425 16.89339 
1 1 1   10    4    3 o   64.004   22.013   34.847   27.983   0.0000   0.0000   34.847   27.983  ?   ?    64.004   22.013      ?      ? 
1 1 1   10    4    4 o   82.598   14.718   62.122   25.190   0.9687   37.677  111.557   33.875   52.715   23.021  112.481   18.343 -59.76638 29.43517 
1 1 1   10    4    5 o   85.414   15.997   51.482   26.167  132.349   43.764   6.4861   32.646  119.047   23.224   51.781   22.004 67.26667 31.99304 
1 1 1   10    4    6 o  125.851   28.061  158.374   56.504  158.374   56.504   0.0000   0.0000  125.851   28.061  ?   ?       ?      ? 
1 1 1   10    4    7 o   91.542   14.626   98.091   14.944  104.374   15.735   40.243   47.743  111.788   8.5730   71.296   27.968 40.49232 29.25222 
1 1 1   10    4    8 o   86.579   15.674   11.767   5.4722   10.402   5.4910  209.305   66.056   34.512   9.4249  138.646   29.897 -104.1343 31.34756 
1 1 1   10    4    9 o   46.940   15.692 -33.1622   32.987  -4.2651   40.059 -94.0339   58.141   49.961   22.641   43.919   21.734 6.042168 31.38439 
1 1 1   10    4   10 o  136.794   16.353  143.517   13.253  140.115   13.471  245.962   73.930  129.572   6.3321  144.015   32.087 -14.44260 32.70626 
1 1 1   10    4   11 o   51.627   16.132   8.4368   5.1671   8.0480   5.1840   67.744   64.022   30.505   9.4112   72.749   30.860 -42.24448 32.26343 
1 1 1   10    4   12 o  149.495   6.5766  187.880   16.143  187.880   16.143   0.0000   0.0000  149.495   6.5766  ?   ?       ?      ? 
1 1 1   10    4   13 o  148.634   5.1929  184.232   12.673   0.0000   0.0000  184.232   12.673  ?   ?   148.634   5.1929      ?      ? 
1 1 1   10    4   15 o   81.517   7.7638   57.177   10.391   0.0000   0.0000   57.177   10.391  ?   ?    81.517   7.7638      ?      ? 
1 1 1   10    4   16 o   37.094   6.5891   10.961   4.1445   20.712   6.9625   5.6094   5.1578   47.759   9.2130   26.429   9.4227 21.32967 13.17827 
1 1 1   10    4   17 o   59.832   18.464   17.569   6.8365   16.559   6.8519  242.105  102.132   42.097   10.052   77.567   35.533 -35.46991 36.92750 
1 1 1   10    5    0 o  159.907   12.537  215.949   32.917   0.0000   0.0000  215.949   32.917  ?   ?   159.907   12.537      ?      ? 
1 1 1   10    5    1 o  217.561   6.8116  395.705   24.283  383.799   35.126  406.604   33.607  214.288   9.9838  220.835   9.2689 -6.546188 13.62311 
1 1 1   10    5    2 o   51.117   14.042   6.7914   20.366 -40.0430   33.174   35.118   25.799   38.658   18.488   63.576   21.140 -24.91816 28.08395 
1 1 1   10    5    3 o   60.278   16.157   17.880   21.924   52.201   38.080   0.8645   26.813   75.231   25.685   45.325   19.610 29.90540 32.31467 
1 1 1   10    5    4 o   43.196   14.086 -18.2241   22.808 -40.4330   39.628  -7.2223   27.891   43.224   20.540   43.169   19.281 0.5499649E-01 28.17208 
1 1 1   10    5    6 o   82.343   15.564   26.566   7.0858   24.975   7.1434  124.014   55.910   54.764   7.9446  109.922   30.097 -55.15779 31.12786 
1 1 1   10    5    7 o   58.435   17.393  -4.0967   30.465 -42.9598   39.196   55.207   48.419   41.488   19.909   75.382   28.525 -33.89374 34.78566 
1 1 1   10    5    8 o   55.791   14.631   18.285   6.5822   18.046   6.6377   32.439   51.010   45.438   9.2126   66.144   27.773 -20.70606 29.26150 
1 1 1   10    5    9 o   58.853   18.281   22.100   35.062   39.406   45.244  -3.9203   55.476   63.307   26.337   54.400   25.361 8.907394 36.56201 
1 1 1   10    5   10 o   89.052   32.087  105.276   59.959   0.0000   0.0000  105.276   59.959  ?   ?    89.052   32.087      ?      ? 
1 1 1   10    5   11 o   86.063   14.876   93.337   12.627   95.886   12.916   38.306   60.018  106.608   7.3793   65.519   28.822 41.08922 29.75204 
1 1 1   10    5   12 o   81.013   12.261  104.909   16.941  117.295   17.444 -100.5782   71.050  116.511   9.1188   45.515   22.764 70.99620 24.52230 
1 1 1   10    5   13 o   96.262   7.6395   78.736   12.074   78.736   12.074   0.0000   0.0000   96.262   7.6395  ?   ?       ?      ? 
1 1 1   10    5   14 o  114.777   5.5533  112.844   10.433  115.054   15.422  110.979   14.167  115.639   8.1228  113.914   7.5748 1.725380 11.10662 
1 1 1   10    5   15 o  136.036   7.6256  159.613   17.032   0.0000   0.0000  159.613   17.032  ?   ?   136.036   7.6256      ?      ? 
1 1 1   10    5   16 o   72.553   5.5699   45.388   6.6289   43.034   9.1632   47.972   9.6014   70.569   7.9085   74.537   7.8455 -3.967819 11.13985 
1 1 1   10    6    0 o  146.813   9.4841  182.391   22.786  173.993   30.752  192.613   33.929  143.205   13.079  150.422   13.738 -7.216736 18.96823 
1 1 1   10    6    1 o  143.695   9.3294  176.699   21.750  169.290   32.960  182.413   28.948  140.572   14.281  146.819   12.009 -6.247604 18.65889 
1 1 1   10    6    2 o   46.223   20.843 -10.3851   33.463 -10.3851   33.463   0.0000   0.0000   46.223   20.843  ?   ?       ?      ? 
1 1 1   10    6    3 o   96.730   18.498   84.389   28.308   0.0000   0.0000   84.389   28.308  ?   ?    96.730   18.498      ?      ? 
1 1 1   10    6    4 o   55.789   17.154  -4.0409   31.943   26.948   39.407 -63.4115   54.545   63.274   25.221   48.304   23.258 14.96980 34.30788 
1 1 1   10    6    5 o  150.027   17.860  198.386   43.994  198.386   43.994   0.0000   0.0000  150.027   17.860  ?   ?       ?      ? 
1 1 1   10    6    6 o   46.873   21.808 -23.5682   40.693   0.0000   0.0000 -23.5682   40.693  ?   ?    46.873   21.808      ?      ? 
1 1 1   10    6    7 o   77.640   14.503   48.744   9.4257   47.892   9.6374   67.504   45.212   75.587   7.7656   79.693   27.948 -4.106377 29.00685 
1 1 1   10    6    8 o   60.804   13.704   31.559   7.5467   31.831   7.6350   19.992   49.750   61.506   7.5606   60.102   26.345 1.403984 27.40834 
1 1 1   10    6    9 f   58.968   18.192 -18.5409   40.960 -138.3931   64.352   63.080   53.106   42.316   21.235   75.620   29.543 -33.30344 36.38338 
1 1 1   10    6   10 o   55.801   25.969   0.5973   57.770   0.0000   0.0000   0.5973   57.770  ?   ?    55.801   25.969      ?      ? 
1 1 1   10    6   11 o  102.037   17.310   94.474   11.453   92.982   11.626  143.422   66.583  105.186   6.7320   98.889   33.959 6.296959 34.61959 
1 1 1   10    6   12 o   94.944   14.104  140.865   19.362  154.198   20.284   4.0566   64.976  133.511   9.2533   56.376   26.646 77.13506 28.20704 
1 1 1   10    6   13 o   61.321   5.5975   31.938   5.5875   34.211   8.5822   30.266   7.3615   63.077   8.2868   59.565   7.5272 3.512192 11.19508 
1 1 1   10    6   14 o   84.292   7.5498   60.761   10.449   60.761   10.449   0.0000   0.0000   84.292   7.5498  ?   ?       ?      ? 
1 1 1   10    6   15 o  102.683   17.343  146.566   16.347  136.887   89.272  146.902   16.628   74.626   33.811  130.740   7.7465 -56.11372 34.68697 
1 1 1   10    7    0 o   37.830   12.341 -26.4308   18.537   0.8418   27.601 -48.8378   25.018   45.932   19.884   29.728   14.624 16.20430 24.68291 
1 1 1   10    7    1 o   60.726   13.704   26.430   19.512 -18.3627   30.176   58.611   25.578   41.515   19.127   79.937   19.631 -38.42141 27.40863 
1 1 1   10    7    2 o   52.239   14.294 -13.3377   19.728   51.671   35.011 -43.5816   23.880   74.793   24.615   29.685   14.539 45.10805 28.58773 
1 1 1   10    7    3 o   61.648   17.173 -29.5416   31.713 -99.0034   40.591   79.295   50.809   34.624   17.300   88.672   29.671 -54.04782 34.34645 
1 1 1   10    7    4 f   91.954   7.6748   70.345   11.587   70.345   11.587   0.0000   0.0000   91.954   7.6748  ?   ?       ?      ? 
1 1 1   10    7    5 f   45.996   14.533 -29.6980   26.507 -101.2425   41.232   20.698   34.606   34.500   17.267   57.493   23.380 -22.99320 29.06547 
1 1 1   10    7    6 o   35.281   9.7205   9.6830   5.3372   11.581   5.3779 -114.4363   43.484   36.350   9.0469   34.212   17.208 2.137543 19.44099 
1 1 1   10    7    7 o   60.258   14.131   19.403   6.2381   18.535   6.3072   58.328   42.232   46.161   8.6395   74.356   26.908 -28.19486 28.26115 
1 1 1   10    7    8 o   68.699   18.362   30.986   31.475 -12.8476   40.329   99.294   50.344   47.161   21.862   90.238   29.508 -43.07728 36.72446 
1 1 1   10    7    9 o   69.315   14.086   48.083   9.6219   48.613   9.8018   34.026   50.458   75.773   7.8786   62.856   27.048 12.91653 28.17203 
1 1 1   10    7   10 o   59.918   14.582   25.942   7.2197   25.751   7.2828   36.830   54.937   55.130   8.0459   64.707   28.032 -9.576889 29.16396 
1 1 1   10    7   11 o   57.343   12.067   37.862   8.6268   39.805   8.7112 -60.9888   62.146   68.332   7.7645   46.353   22.850 21.97881 24.13348 
1 1 1   10    7   12 o   74.713   17.206   38.152   8.5206   37.000   8.5847  114.537   69.887   65.915   7.9323   83.510   33.484 -17.59506 34.41102 
1 1 1   10    7   13 o   76.729   14.906   72.419   10.899   38.933   78.347   73.079   11.006   60.885   28.918   92.574   7.2408 -31.68814 29.81110 
1 1 1   10    7   14 o   64.922   7.7835   36.387   8.2967   0.0000   0.0000   36.387   8.2967  ?   ?    64.922   7.7835      ?      ? 
1 1 1   10    7   15 o   60.554   17.496   22.507   6.9383  182.387  101.754   21.761   6.9545   72.027   33.826   49.081   8.9603 22.94575 34.99260 
1 1 1   10    8    0 o  180.189   11.470  274.878   33.935  274.878   33.935   0.0000   0.0000  180.189   11.470  ?   ?       ?      ? 
1 1 1   10    8    1 o   98.892   28.207   99.111   48.043   0.0000   0.0000   99.111   48.043  ?   ?    98.892   28.207      ?      ? 
1 1 1   10    8    2 o  106.893   28.764  115.525   51.592   0.0000   0.0000  115.525   51.592  ?   ?   106.893   28.764      ?      ? 
1 1 1   10    8    3 o   77.421   6.7554   49.757   8.5872   49.757   8.5872   0.0000   0.0000   77.421   6.7554  ?   ?       ?      ? 
1 1 1   10    8    4 o  130.079   13.597  155.142   28.872  158.379   43.307  152.551   38.737  130.582   20.199  129.576   18.208 1.006561 27.19447 
1 1 1   10    8    5 o   45.009   12.395   9.5839   4.8757   9.2806   4.9282   23.617   33.517   32.640   8.9350   57.379   23.124 -24.73886 24.79057 
1 1 1   10    8    6 o   64.529   11.692   48.624   10.037   52.628   10.488   5.0202   34.611   79.055   8.0802   50.002   21.944 29.05334 23.38480 
1 1 1   10    8    7 o   72.075   14.112   31.618   7.3804   30.027   7.4927   83.484   42.778   59.652   7.6503   84.498   27.167 -24.84574 28.22378 
1 1 1   10    8    8 o   84.678   13.232   94.151   13.919  102.195   14.738   27.722   42.353  109.818   8.1739   59.539   25.169 50.27929 26.46338 
1 1 1   10    8    9 o  120.619   15.064  174.743   23.740  203.965   27.799   96.038   45.623  152.807   11.080   88.430   28.017 64.37753 30.12820 
1 1 1   10    8   10 o   86.570   19.921   41.854   38.061 -32.1756   44.720  236.416   72.498   43.894   21.116  129.246   33.786 -85.35146 39.84133 
1 1 1   10    8   11 o   50.323   11.797   25.043   7.4580   26.575   7.5192 -67.8842   58.555   55.800   8.2072   44.845   22.121 10.95551 23.59425 
1 1 1   10    8   12 o   49.479   15.328   11.227   5.5710   10.913   5.5905   55.862   66.713   34.765   9.5164   64.193   29.141 -29.42784 30.65550 
1 1 1   10    8   13 o  104.975   6.6846   93.444   11.521   0.0000   0.0000   93.444   11.521  ?   ?   104.975   6.6846      ?      ? 
1 1 1   10    8   14 o   73.281   8.2236   46.414   9.8944   46.414   9.8944   0.0000   0.0000   73.281   8.2236  ?   ?       ?      ? 
1 1 1   10    8   15 o   84.671   7.6282   61.389   10.605   0.0000   0.0000   61.389   10.605  ?   ?    84.671   7.6282      ?      ? 
1 1 1   10    9    0 o  115.290   11.307  116.065   21.401  118.087   30.440  114.089   30.093  116.304   15.941  114.276   16.039 2.027954 22.61341 
1 1 1   10    9    1 o   94.498   18.811   82.087   27.559   70.201   31.963  116.523   54.403   84.917   22.547  104.078   30.117 -19.16174 37.62203 
1 1 1   10    9    2 o   79.073   11.580   71.986   11.470   80.241   12.602   32.124   27.694   97.888   7.8412   60.257   21.793 37.63063 23.16032 
1 1 1   10    9    3 o   54.986   8.9544   39.055   9.9731   50.833   10.566 -57.2141   30.207   77.775   8.2740   32.197   15.883 45.57833 17.90890 
1 1 1   10    9    4 o   96.834   11.119   52.936   8.0773   49.430   8.2542  132.078   39.218   77.008   6.5283  116.659   21.258 -39.65112 22.23812 
1 1 1   10    9    5 o   83.714   17.705   79.981   27.163   60.306   41.183   95.132   36.139   73.039   26.550   94.390   23.429 -21.35072 35.40950 
1 1 1   10    9    6 o   61.978   24.102   35.765   35.222   0.0000   0.0000   35.765   35.222  ?   ?    61.978   24.102      ?      ? 
1 1 1   10    9    7 o   37.171   9.7808   11.882   5.5520   13.693   5.6068 -79.5482   39.834   39.356   8.8871   34.986   17.426 4.369865 19.56169 
1 1 1   10    9    8 o   71.496   17.102   34.329   31.890  120.425   46.442 -42.4799   43.866  100.647   27.378   42.344   20.503 58.30261 34.20429 
1 1 1   10    9    9 o   46.829   22.192 -20.4181   45.634   0.0000   0.0000 -20.4181   45.634  ?   ?    46.829   22.192      ?      ? 
1 1 1   10    9   10 o   52.754   10.253   35.262   8.2990   38.880   8.4012 -110.6591   53.357   67.617   7.5674   37.891   19.058 29.72633 20.50577 
1 1 1   10    9   11 f   38.825   13.758 -94.6486   37.248 -72.6037   47.091 -131.4947   60.880   38.594   19.178   39.055   19.732 -0.4608116 27.51622 
1 1 1   10    9   12 f   79.036   17.652   42.314   8.6044   40.683   8.6670  153.937   71.709   68.955   7.6553   89.117   34.464 -20.16203 35.30432 
1 1 1   10    9   13 o   77.556   19.725   30.642   8.0669   28.806   8.0989  261.875   90.889   57.420   8.5906   97.691   38.503 -40.27061 39.45003 
1 1 1   10    9   14 o   63.388   7.8677   34.819   8.1883   0.0000   0.0000   34.819   8.1883  ?   ?    63.388   7.8677      ?      ? 
1 1 1   10    9   15 o   58.681   5.3713   26.513   4.4090   36.905   9.6276   23.755   4.9596   64.426   9.1016   52.936   5.7064 11.49032 10.74251 
1 1 1   10   10    0 o   43.458   13.400   1.0639   17.678   6.3520   27.822  -2.5165   22.893   47.048   20.161   39.868   17.657 7.180107 26.79948 
1 1 1   10   10    1 o   64.217   23.552   38.272   32.511   38.272   32.511   0.0000   0.0000   64.217   23.552  ?   ?       ?      ? 
1 1 1   10   10    2 o   57.180   10.468   35.765   7.4844   38.220   7.8181   8.8356   25.892   67.614   7.0426   46.745   19.716 20.86836 20.93601 
1 1 1   10   10    3 o  186.660   9.5089  310.330   29.007  306.552   42.901  313.511   39.369  184.855   14.135  188.466   12.723 -3.611298 19.01773 
1 1 1   10   10    4 o  141.489   8.1815  181.639   17.738  196.894   22.170  154.502   29.569  151.876   8.8907  131.102   13.737 20.77457 16.36294 
1 1 1   10   10    5 o   40.528   10.415   13.623   5.6720   14.822   5.7601 -24.6664   32.557   41.096   8.8020   39.961   18.879 1.134987 20.83054 
1 1 1   10   10    6 o   50.593   9.5791   31.656   8.2819   36.611   8.5124 -56.1423   35.835   65.718   7.8891   35.468   17.459 30.24978 19.15829 
1 1 1   10   10    7 o   65.425   13.616   28.043   7.1828   26.785   7.3060   64.415   39.278   56.227   7.9140   74.623   26.056 -18.39616 27.23159 
1 1 1   10   10    8 o   44.560   15.221 -33.3673   32.466 -68.9778   59.724 -18.4300   38.681   45.380   22.376   43.741   20.639 1.638332 30.44114 
1 1 1   10   10    9 o   68.629   12.823   56.098   9.9981   58.021   10.248   18.175   45.509   82.592   7.5576   54.667   24.507 27.92508 25.64610 
1 1 1   10   10   10 o   33.154   16.800 -125.0591   46.174   0.0000   0.0000 -125.0591   46.174  ?   ?    33.154   16.800      ?      ? 
1 1 1   10   10   11 o   46.467   15.929 -27.7285   37.784 -18.2246   50.365 -39.9632   57.144   46.928   22.532   46.006   22.523 0.9225693 31.85873 
1 1 1   10   10   12 o   22.767   8.8706   2.3437   4.7690   3.1356   4.7779 -210.4733   78.324   22.767   8.8706  ?   ?       ?      ? 
1 1 1   10   10   13 o   48.359   17.315   1.0985   4.5589   0.5969   4.5663  154.358   79.821   19.434   8.2428   77.284   33.635 -57.85007 34.63039 
1 1 1   10   10   14 o   80.053   5.3682   53.935   7.0558   0.0000   0.0000   53.935   7.0558  ?   ?    80.053   5.3682      ?      ? 
1 1 1   10   11    0 o   73.419   14.383   56.710   19.541   30.252   28.221   81.081   27.085   56.625   21.693   90.213   18.892 -33.58800 28.76610 
1 1 1   10   11    1 o   42.734   13.370  -1.6857   19.650 -31.4249   33.188   14.366   24.383   38.216   18.333   47.253   19.467 -9.037430 26.74068 
1 1 1   10   11    2 o   52.102   11.662   14.049   5.3345   12.830   5.4424   43.887   26.921   38.163   8.8567   66.040   21.577 -27.87767 23.32426 
1 1 1   10   11    3 o   43.817   14.127 -26.7371   22.110   22.782   37.696 -52.7073   27.299   57.359   23.966   30.275   14.966 27.08380 28.25470 
1 1 1   10   11    4 o   39.015   8.8587   15.880   6.3782   19.452   6.5173 -65.0978   31.032   47.093   8.7511   30.937   15.405 16.15515 17.71734 
1 1 1   10   11    5 o   62.815   16.187   37.082   26.589 -19.5623   43.854   70.009   33.435   46.485   21.947   79.144   23.799 -32.65864 32.37315 
1 1 1   10   11    6 o   45.360   14.746 -10.4018   25.834 -40.0419   42.947   6.4057   32.340   42.586   20.538   48.133   21.166 -5.547009 29.49275 
1 1 1   10   11    7 o   59.455   10.384   46.823   10.300   53.612   10.760 -27.3877   35.575   79.159   8.2792   39.750   19.046 39.40852 20.76774 
1 1 1   10   11    8 o   60.606   18.549   34.740   34.579   4.2607   64.131   47.233   41.059   56.808   26.734   64.405   25.721 -7.596348 37.09871 
1 1 1   10   11    9 o   42.919   12.159   12.512   5.8012   12.819   5.8545  -4.1081   43.071   37.729   9.4666   48.109   22.400 -10.37945 24.31866 
1 1 1   10   11   10 o   71.631   15.040   44.395   9.0381   43.291   9.1742   80.794   52.676   71.029   7.8667   72.233   29.032 -1.204010 30.07915 
1 1 1   10   11   11 o   35.219   10.772   8.3055   5.4531   9.3867   5.4773 -113.6616   58.173   32.281   9.6154   38.157   19.279 -5.875786 21.54405 
1 1 1   10   11   12 o   80.880   32.337  129.945   64.975   0.0000   0.0000  129.945   64.975  ?   ?    80.880   32.337      ?      ? 
1 1 1   10   11   13 o   29.199   6.7024   7.3333   3.6424   7.4939   5.6411   7.2184   4.7699   29.622   9.8867   28.776   9.0522 0.8458443 13.40488 
1 1 1   10   12    0 o   97.029   13.613   94.046   21.146   65.064   29.833  123.311   29.978   78.388   22.182  115.670   15.785 -37.28123 27.22514 
1 1 1   10   12    1 o   37.875   9.3813   12.735   5.4307   14.187   5.5799 -13.3292   23.639   40.068   8.7289   35.683   16.608 4.384262 18.76256 
1 1 1   10   12    2 o   52.102   11.400   17.935   5.6348   17.011   5.7703   36.913   26.158   44.066   8.2795   60.138   21.243 -16.07230 22.79991 
1 1 1   10   12    3 f   49.569   10.983   20.393   6.2042   20.539   6.3757   17.793   26.934   49.221   7.8893   49.917   20.500 -0.6958504 21.96538 
1 1 1   10   12    4 o   47.943   13.840 -13.6361   24.553 -143.2099   44.591   42.745   29.414   31.599   16.063   64.286   22.543 -32.68747 27.67982 
1 1 1   10   12    5 o   61.373   23.151   40.125   31.830   0.0000   0.0000   40.125   31.830  ?   ?    61.373   23.151      ?      ? 
1 1 1   10   12    6 o   75.423   13.142   28.874   7.1441   26.202   7.2624  108.906   39.743   55.356   7.9905   95.490   25.040 -40.13377 26.28449 
1 1 1   10   12    7 o   79.341   25.824   76.111   38.575   0.0000   0.0000   76.111   38.575  ?   ?    79.341   25.824      ?      ? 
1 1 1   10   12    8 o   54.950   16.647   13.555   31.841 -56.0350   49.876   61.429   41.369   41.569   20.488   68.331   26.244 -26.76201 33.29406 
1 1 1   10   12    9 o  105.589   14.057  145.394   20.825  174.971   24.443   67.075   39.774  140.399   10.603   70.780   26.037 69.61976 28.11313 
1 1 1   10   12   10 o   52.201   12.611   24.862   7.5703   25.183   7.6631   11.867   48.785   53.724   8.6875   50.678   23.678 3.046093 25.22161 
1 1 1   10   12   11 o   60.921   13.158   39.767   8.8143   40.337   8.9267   17.560   55.727   68.370   7.9522   53.471   25.086 14.89834 26.31671 
1 1 1   10   12   12 o   46.108   10.835   22.198   7.5022   24.419   7.5502 -150.8543   66.642   53.088   8.6621   39.129   19.864 13.95895 21.67094 
1 1 1   10   13    0 o   53.428   9.7110   32.446   7.9215   36.685   8.4867   3.7638   22.076   65.857   7.8487   40.999   17.766 24.85836 19.42203 
1 1 1   10   13    1 o   81.033   19.920   66.802   26.317   0.0000   0.0000   66.802   26.317  ?   ?    81.033   19.920      ?      ? 
1 1 1   10   13    2 o   43.550   9.5255   18.809   6.0606   20.536   6.2514  -8.2025   24.722   49.194   7.7398   37.907   17.408 11.28720 19.05102 
1 1 1   10   13    3 o   74.225   10.931   70.251   12.431   85.647   14.139   17.845   26.086   99.850   8.6247   48.600   20.090 51.24947 21.86271 
1 1 1   10   13    4 f   30.251   8.7474   6.4230   4.6689   8.1084   4.7251 -63.1437   30.358   30.327   8.9047   30.174   15.059 0.1525536 17.49479 
1 1 1   10   13    5 o   60.596   12.002   34.272   7.9167   34.381   8.1784   32.654   31.545   63.589   7.8334   57.604   22.690 5.984421 24.00406 
1 1 1   10   13    6 o   53.700   22.620   24.607   34.010   0.0000   0.0000   24.607   34.010  ?   ?    53.700   22.620      ?      ? 
1 1 1   10   13    7 o   74.511   12.217   71.774   12.155   77.494   12.944   29.089   35.360   94.752   8.3201   54.269   22.973 40.48285 24.43312 
1 1 1   10   13    8 o   81.036   17.708   61.755   36.721 -40.5676   49.480  187.199   54.786   43.174   21.099  118.898   28.446 -75.72376 35.41653 
1 1 1   10   13    9 o   51.968   13.264   20.980   6.9932   20.505   7.0818   39.574   44.346   47.498   9.4136   56.438   24.803 -8.939575 26.52889 
1 1 1   10   13   10 o   68.539   17.107   9.1045   5.6069   7.5864   5.6293  199.451   63.035   29.591   9.8764  107.487   32.757 -77.89516 34.21324 
1 1 1   10   13   11 o   50.908   13.817   19.081   6.9886   18.998   7.0440   24.317   55.862   45.792   9.6722   56.025   25.887 -10.23393 27.63459 
1 1 1   10   14    0 o   47.260   9.9705   21.126   6.1657   21.913   6.4141   11.549   22.371   50.714   7.7031   43.806   18.393 6.908207 19.94102 
1 1 1   10   14    1 o   63.194   20.537   42.513   24.401   0.0000   0.0000   42.513   24.401  ?   ?    63.194   20.537      ?      ? 
1 1 1   10   14    2 o   67.928   21.226   49.711   26.275   0.0000   0.0000   49.711   26.275  ?   ?    67.928   21.226      ?      ? 
1 1 1   10   14    3 o   50.671   16.732  -3.8081   23.883   42.633   61.362 -12.0997   25.928   64.035   28.600   37.307   17.374 26.72790 33.46355 
1 1 1   10   14    4 o   42.917   19.245   2.8719   28.082   0.0000   0.0000   2.8719   28.082  ?   ?    42.917   19.245      ?      ? 
1 1 1   10   14    5 o   28.469   9.0363   3.8133   4.4708   5.0070   4.5172 -53.4191   31.278   25.153   8.8332   31.786   15.767 -6.633213 18.07253 
1 1 1   10   14    6 o   87.848   13.142   78.301   11.495   77.891   12.100   82.090   36.798   95.375   7.7272   80.321   25.123 15.05437 26.28416 
1 1 1   10   14    7 o   50.578   16.325 -25.4251   30.604   77.287   51.696 -80.8450   37.973   69.069   28.387   32.086   16.130 36.98304 32.64979 
1 1 1   10   14    8 o   49.166   11.958   22.241   7.1111   22.736   7.2225   6.5760   40.659   50.379   9.0649   47.952   22.131 2.427696 23.91568 
1 1 1   10   14    9 o   43.467   13.312   9.4125   5.7003   8.9465   5.7455   38.674   45.529   31.521   9.9376   55.413   24.700 -23.89139 26.62443 
1 1 1   10   14   10 o   42.701   12.898   11.135   5.9036   11.148   5.9431   10.120   51.277   34.879   9.9113   50.523   23.816 -15.64350 25.79577 
1 1 1   10   15    0 o   97.798   10.240  100.220   13.840  121.348   17.294   62.581   23.083  118.291   8.9042   77.305   18.444 40.98615 20.48046 
1 1 1   10   15    1 o   48.781   9.5497   27.020   7.1210   29.803   7.4615  -1.3962   23.844   58.984   7.7046   38.577   17.477 20.40703 19.09948 
1 1 1   10   15    2 o   76.763   11.228   24.459   6.5264   20.941   6.6462  119.397   34.526   49.285   8.2133  104.241   20.901 -54.95511 22.45670 
1 1 1   10   15    3 o   44.032   9.1381   21.774   6.9249   25.085   7.1619 -25.7819   27.144   54.020   8.0748   34.044   16.396 19.97623 18.27625 
1 1 1   10   15    4 o   41.483   11.984   5.7772   4.6179   4.9971   4.6746   37.346   29.737   25.299   8.9757   57.667   22.224 -32.36800 23.96800 
1 1 1   10   15    5 o   43.195   10.029   19.704   6.8336   21.700   6.9910 -23.1339   32.385   49.148   8.9950   37.242   17.929 11.90567 20.05898 
1 1 1   10   15    6 o   92.508   19.725  112.191   30.285  160.134   55.975   92.348   36.011  100.289   30.922   84.726   24.499 15.56324 39.45087 
1 1 1   10   15    7 o   54.360   23.587   35.164   39.021   0.0000   0.0000   35.164   39.021  ?   ?    54.360   23.587      ?      ? 
1 1 1   10   15    8 f   51.041   16.452  -0.2098   34.628 -77.1775   57.095   44.577   43.553   41.594   20.741   60.489   25.545 -18.89423 32.90492 
1 1 1   10   15    9 o   53.568   15.578   11.442   5.9152   10.242   5.9510  110.177   53.994   33.312   10.045   73.825   29.492 -40.51319 31.15542 
1 1 1   10   16    0 o   68.697   21.542   55.512   27.038   0.0000   0.0000   55.512   27.038  ?   ?    68.697   21.542      ?      ? 
1 1 1   10   16    1 f   89.580   11.068   86.941   11.579   91.710   12.852   66.388   26.680  103.304   7.5774   75.855   20.800 27.44832 22.13688 
1 1 1   10   16    2 o   63.509   10.550   51.417   9.6768   56.907   10.417   16.873   26.131   81.134   7.8202   45.884   19.597 35.25023 21.09947 
1 1 1   10   16    3 o   62.762   10.658   49.500   9.6737   54.486   10.373   16.234   26.794   79.400   7.9572   46.124   19.775 33.27653 21.31605 
1 1 1   10   16    4 f   52.287   21.652   27.865   30.381   0.0000   0.0000   27.865   30.381  ?   ?    52.287   21.652      ?      ? 
1 1 1   10   16    5 o   28.843   9.5925   2.7321   4.4332   3.3941   4.4750 -32.1911   32.504   22.626   8.6455   35.060   17.126 -12.43345 19.18490 
1 1 1   10   16    6 o   72.974   19.068   43.111   30.461  160.845   59.335   0.9769   35.496  100.692   31.956   45.256   20.811 55.43598 38.13506 
1 1 1   10   16    7 o   65.166   14.194   31.628   7.9226   29.718   8.0571   87.418   43.541   58.182   8.4343   72.149   27.106 -13.96688 28.38759 
1 1 1   10   17    0 o   40.123   13.411  -7.2525   22.073  -4.6281   37.966  -8.5926   27.129   43.065   20.359   37.181   17.463 5.883835 26.82226 
1 1 1   10   17    1 o   34.020   9.1435   10.170   5.4625   11.950   5.5614 -38.5737   29.096   36.078   9.3220   31.962   15.733 4.115097 18.28708 
1 1 1   10   17    2 o   57.748   12.309   23.107   6.6298   21.590   6.7853   55.090   31.150   49.882   8.2849   65.613   23.181 -15.73122 24.61749 
1 1 1   10   17    3 o   27.701   8.8242   3.3518   4.4689   4.6759   4.5186 -55.7665   30.193   24.663   8.8167   30.739   15.288 -6.075838 17.64841 
1 1 1   10   17    4 o   57.300   13.316   15.660   5.9311   13.845   6.0144   79.841   35.766   38.811   9.5124   75.789   24.876 -36.97891 26.63258 
1 1 1   11    0    0 o  110.939   12.095  110.624   28.952  110.624   28.952  110.624   28.952  110.939   17.105  110.939   17.105 0.000000 0.000000 
1 1 1   11    0    1 o   34.540   15.745   2.2379   29.242   2.2379   29.242   2.2379   29.242   34.540   22.267   34.540   22.267 0.000000 0.000000 
1 1 1   11    0    2 o   65.648   25.958   59.687   59.243   59.687   59.243   59.687   59.243   65.648   36.711   65.648   36.711 0.000000 0.000000 
1 1 1   11    0    4 o   98.023   18.678   98.951   36.742   98.951   36.742   98.951   36.742   98.023   26.415   98.023   26.415 -0.000000 0.000000 
1 1 1   11    0    5 o   56.124   21.228   43.849   37.831   43.849   37.831   43.849   37.831   56.124   30.021   56.124   30.021 0.000000 0.000000 
1 1 1   11    0    6 o   49.883   20.819   31.995   41.307   31.995   41.307   31.995   41.307   49.883   29.443   49.883   29.443 -0.000000 0.000000 
1 1 1   11    0    7 o   20.656   10.801 -125.9671   40.718 -125.9671   40.718 -125.9671   40.718   20.656   15.275   20.656   15.275 0.000000 0.000000 
1 1 1   11    0    8 o   54.494   21.866   43.226   42.864   43.226   42.864   43.226   42.864   54.494   30.923   54.494   30.923 0.000000 0.000000 
1 1 1   11    0    9 o   51.597   23.529   33.564   65.376   33.564   65.376   33.564   65.376   51.597   33.275   51.597   33.275 -0.000000 0.000000 
1 1 1   11    0   10 o   7.8714   3.8976  -2.7393   2.6700  -2.7393   2.6700  -2.7393   2.6700   7.8714   5.5120   7.8714   5.5120 0.000000 0.000000 
1 1 1   11    0   11 o   95.106   5.2267   76.876   11.382   76.876   11.382   76.876   11.382   95.106   7.3917   95.106   7.3917 -0.000000 0.000000 
1 1 1   11    0   12 o  131.493   5.3566  145.891   16.231  145.891   16.231  145.891   16.231  131.493   7.5753  131.493   7.5753 -0.000000 0.000000 
1 1 1   11    0   13 o   51.505   6.6407   24.393   7.1602   24.393   7.1602   24.393   7.1602   51.505   9.3913   51.505   9.3913 -0.000000 0.000000 
1 1 1   11    0   14 o   72.230   29.662  139.482   81.601  139.482   81.601  139.482   81.601   72.230   41.948   72.230   41.948 0.000000 0.000000 
1 1 1   11    0   15 o   17.011   6.9146   3.2129   4.3646   3.2129   4.3646   3.2129   4.3646   17.011   9.7787   17.011   9.7787 0.000000 0.000000 
1 1 1   11    1    0 o   82.122   18.893   44.762   24.268  108.756   57.021   30.607   26.818  103.476   31.071   60.769   21.505 42.70707 37.78699 
1 1 1   11    1    1 o   46.654   15.658 -32.6076   25.971 -36.6288   29.555 -18.9793   54.410   36.307   17.387   57.001   26.046 -20.69371 31.31581 
1 1 1   11    1    2 o   95.226   22.530   93.598   41.388  101.189   60.565   86.947   56.691   98.210   32.377   92.241   31.339 5.969124 45.06034 
1 1 1   11    1    3 o  122.864   17.984  138.781   30.202  157.405   64.350  133.520   34.203  122.311   31.761  123.416   16.879 -1.104431 35.96807 
1 1 1   11    1    4 o   58.926   15.424   7.0043   25.380 -51.8556   36.928   59.694   34.939   38.866   18.817   78.986   24.443 -40.11977 30.84702 
1 1 1   11    1    5 o   57.765   16.454   12.245   26.779   49.017   37.876 -24.5042   37.865   71.136   25.516   44.393   20.780 26.74260 32.90718 
1 1 1   11    1    6 o   85.168   20.259   79.763   32.970   76.070   56.572   81.662   40.572   82.611   30.924   87.724   26.179 -5.112442 40.51717 
1 1 1   11    1    7 o   64.609   19.111   39.259   33.810   44.263   42.784   30.938   55.174   65.818   26.266   63.400   27.769 2.417801 38.22264 
1 1 1   11    1    8 o  109.798   17.762  127.688   31.465  147.351   45.101  109.044   43.917  119.710   23.785   99.885   26.385 19.82553 35.52346 
1 1 1   11    1    9 o   89.379   21.497   65.294   39.440   6.4306   46.033  227.784   76.481   53.352   24.215  125.406   35.527 -72.05358 42.99435 
1 1 1   11    1   10 o   60.887   7.7561   31.357   7.7536   0.0000   0.0000   31.357   7.7536  ?   ?    60.887   7.7561      ?      ? 
1 1 1   11    1   11 o   91.506   5.1192   70.904   7.6772   68.300   10.482   73.917   11.276   89.751   7.1134   93.262   7.3637 -3.511124 10.23841 
1 1 1   11    1   12 o   91.831   5.3704   71.771   8.0960   71.092   11.333   72.479   11.569   91.406   7.5516   92.256   7.6380 -0.8504181 10.74082 
1 1 1   11    1   13 o   20.592   5.7776   2.1640   2.9122   2.0748   4.1259   2.2526   4.1111   20.486   8.1625   20.698   8.1789 -0.2111397 11.55513 
1 1 1   11    1   14 o   58.402   14.341   31.853   8.2053   24.108   83.609   31.929   8.2451   56.206   27.459   60.597   8.2872 -4.390388 28.68234 
1 1 1   11    2    0 o   65.613   18.813   13.867   25.026   3.3762   27.522   63.962   60.141   47.036   20.101   84.189   31.807 -37.15242 37.62627 
1 1 1   11    2    1 o   47.995   23.132 -65.3515   54.282   0.0000   0.0000 -65.3515   54.282  ?   ?    47.995   23.132      ?      ? 
1 1 1   11    2    2 o  114.408   17.887  118.839   28.454  140.205   60.877  112.866   32.186  115.549   31.309  113.266   17.307 2.283386 35.77452 
1 1 1   11    2    3 o   39.695   14.027 -72.7411   25.959 -49.9248   54.529 -79.4275   29.519   50.497   24.025   28.894   14.483 21.60290 28.05314 
1 1 1   11    2    4 o   90.471   17.180   76.719   26.356  107.407   40.934   54.987   34.447  105.144   24.212   75.799   24.379 29.34574 34.35935 
1 1 1   11    2    5 o   62.571   24.939   31.021   38.528   31.021   38.528   0.0000   0.0000   62.571   24.939  ?   ?       ?      ? 
1 1 1   11    2    6 o   81.439   19.967   37.562   32.300  151.887   65.149   0.3009   37.194  112.557   33.069   50.321   22.385 62.23606 39.93349 
1 1 1   11    2    7 o   63.224   27.544   34.646   53.643   0.0000   0.0000   34.646   53.643  ?   ?    63.224   27.544      ?      ? 
1 1 1   11    2    8 f   51.168   16.713 -17.6730   34.804   13.434   42.886 -77.6852   59.567   56.107   24.530   46.228   22.706 9.878643 33.42620 
1 1 1   11    2    9 o   54.709   15.891   13.280   5.4950   12.908   5.5158   62.515   63.406   38.114   8.9645   71.303   30.492 -33.18933 31.78200 
1 1 1   11    2   10 o   46.064   22.781 -80.9005   63.501   0.0000   0.0000 -80.9005   63.501  ?   ?    46.064   22.781      ?      ? 
1 1 1   11    2   11 o   56.341   5.7941   26.601   5.3034   31.872   8.2210   22.845   6.9408   61.018   8.2060   51.665   8.1823 9.352547 11.58827 
1 1 1   11    2   12 o   66.663   5.5831   37.741   6.0815   40.692   9.1625   35.417   8.1307   68.906   8.0988   64.419   7.6873 4.486885 11.16624 
1 1 1   11    2   13 o  100.923   5.1586   86.566   8.4806   84.775   11.262   88.912   12.889   99.935   6.8636  101.911   7.7030 -1.975342 10.31722 
1 1 1   11    2   14 o   44.553   22.490 -105.5912   78.072 -105.5912   78.072   0.0000   0.0000   44.553   22.490  ?   ?       ?      ? 
1 1 1   11    3    0 f   44.378   19.643  -4.4253   28.292  -4.4253   28.292   0.0000   0.0000   44.378   19.643  ?   ?       ?      ? 
1 1 1   11    3    1 o   64.101   15.073   24.682   21.114   69.229   33.362  -5.0817   27.270   84.979   23.241   43.222   19.200 41.75738 30.14651 
1 1 1   11    3    2 o   68.478   21.990   43.082   28.034   0.0000   0.0000   43.082   28.034  ?   ?    68.478   21.990      ?      ? 
1 1 1   11    3    3 o   50.294   16.332  -8.3572   25.922 -50.9370   61.715   0.7645   28.564   54.107   25.689   46.480   20.175 7.627316 32.66432 
1 1 1   11    3    4 o   51.700   15.954   4.0628   25.596  -7.4788   40.328   11.849   33.124   50.511   22.819   52.888   22.303 -2.377201 31.90848 
1 1 1   11    3    5 o   90.595   17.607   85.152   26.941   81.615   40.988   87.844   35.749   87.843   26.335   93.347   23.377 -5.503891 35.21365 
1 1 1   11    3    6 o   93.308   32.047  105.353   59.297  105.353   59.297   0.0000   0.0000   93.308   32.047  ?   ?       ?      ? 
1 1 1   11    3    7 o   71.610   18.186   48.569   34.285  104.828   45.619 -24.4537   51.973   93.637   27.718   49.582   23.551 44.05574 36.37164 
1 1 1   11    3    8 o   78.047   19.836   39.826   36.191 -16.1187   44.315  151.863   62.712   48.283   22.562  107.810   32.632 -59.52650 39.67235 
1 1 1   11    3    9 o   55.348   14.015   23.640   7.0919   23.906   7.1399   4.0390   61.255   53.031   8.2001   57.665   26.805 -4.633286 28.03084 
1 1 1   11    3   10 f   68.925   15.507   41.046   8.6057   40.756   8.6825   57.212   64.833   69.299   7.6310   68.552   30.061 0.7470245 31.01448 
1 1 1   11    3   11 o   40.761   6.5037   14.571   4.2567   11.522   5.6927   18.438   6.4110   35.873   9.5108   45.648   8.8735 -9.775417 13.00745 
1 1 1   11    3   12 o   17.413   5.0955  -0.2261   2.5232   2.9576   3.7941  -2.7507   3.3786   21.197   7.9937   13.628   6.3212 7.569437 10.19107 
1 1 1   11    3   14 o   94.949   16.484  120.970   13.802  107.087   82.205  121.372   14.000   70.664   32.182  119.234   7.1515 -48.57056 32.96715 
1 1 1   11    3   15 o  104.149   5.0395   92.036   8.5215   94.904   13.139   89.953   11.196  105.285   7.6006  103.014   6.6193 2.270271 10.07891 
1 1 1   11    4    0 o   48.201   14.274   8.1118   18.843   5.6159   29.086   9.9169   24.736   48.696   20.733   47.706   19.625 0.9896202 28.54845 
1 1 1   11    4    2 o   56.424   15.728   19.922   22.114   2.0474   35.535   31.221   28.252   51.622   22.454   61.226   22.029 -9.603413 31.45584 
1 1 1   11    4    3 o  102.573   32.520  117.362   61.460  117.362   61.460   0.0000   0.0000  102.573   32.520  ?   ?       ?      ? 
1 1 1   11    4    4 o   87.764   17.291   73.635   25.000  101.177   42.683   59.252   30.845   98.441   26.016   77.087   22.784 21.35383 34.58260 
1 1 1   11    4    5 o   44.247   14.372 -24.4521   26.168 -80.5691   43.065   8.3979   32.949   37.717   18.672   50.777   21.853 -13.06007 28.74373 
1 1 1   11    4    6 o   52.467   16.416   1.6699   31.221 -85.7787   61.147   32.506   36.310   45.097   22.312   59.838   24.085 -14.74075 32.83147 
1 1 1   11    4    7 o   66.925   19.162   40.487   33.897   58.178   45.016   17.323   51.513   73.505   27.572   60.345   26.618 13.16031 38.32364 
1 1 1   11    4    8 o   65.274   12.400   52.336   9.9079   55.130   10.096 -20.4645   51.536   80.729   7.6171   49.818   23.601 30.91075 24.80010 
1 1 1   11    4    9 o   67.877   17.261   16.702   6.1342   15.723   6.1623  123.354   64.313   42.149   9.1659   93.604   33.284 -51.45535 34.52260 
1 1 1   11    4   10 o   24.708   10.931  -6.2484   1.7074  -6.1790   1.7080 -113.3736   67.115   6.3430   3.2159   43.073   21.625 -36.73003 21.86288 
1 1 1   11    4   11 o   48.393   12.184   20.987   6.8402   22.163   6.8704 -111.9356   73.049   50.961   8.2111   45.825   22.943 5.136631 24.36787 
1 1 1   11    4   12 o   61.411   5.6790   32.264   5.7096   29.970   7.7295   35.019   8.4705   59.042   7.9735   63.780   8.0888 -4.737518 11.35810 
1 1 1   11    4   13 o   78.692   7.7588   53.253   10.025   0.0000   0.0000   53.253   10.025  ?   ?    78.692   7.7588      ?      ? 
1 1 1   11    4   14 o   18.274   5.4296   0.4662   2.8225  -1.2291   4.1198   1.9656   3.8746   16.721   7.4434   19.827   7.9068 -3.106487 10.85916 
1 1 1   11    4   15 o   85.372   15.055  106.642   15.001  108.062   15.206   55.098   91.616  111.394   8.3141   59.351   28.940 52.04326 30.11041 
1 1 1   11    5    0 o  129.964   10.618  145.524   22.341  115.906   30.687  178.929   32.590  115.394   16.197  144.534   13.733 -29.14026 21.23528 
1 1 1   11    5    1 o   85.290   15.179   70.947   21.150   57.304   34.465   79.189   26.788   77.355   24.332   93.225   18.154 -15.87046 30.35834 
1 1 1   11    5    2 o   82.485   21.010   65.454   28.532   0.0000   0.0000   65.454   28.532  ?   ?    82.485   21.010      ?      ? 
1 1 1   11    5    3 o   81.077   19.813   37.538   26.172  142.859   65.579   17.585   28.544  109.524   33.419   52.630   21.295 56.89341 39.62668 
1 1 1   11    5    4 o   67.341   26.203   41.328   41.648   41.328   41.648   0.0000   0.0000   67.341   26.203  ?   ?       ?      ? 
1 1 1   11    5    5 f   48.610   16.219 -19.2714   28.513  -7.8281   57.666 -22.9744   32.803   56.633   26.214   40.586   19.106 16.04735 32.43835 
1 1 1   11    5    6 o   44.038   11.214   16.768   6.1153   17.943   6.1742 -43.9554   44.376   45.265   8.6227   42.812   20.703 2.452671 22.42716 
1 1 1   11    5    7 o   88.463   13.538  105.066   15.035  114.863   15.958   27.636   44.864  116.418   8.3488   60.509   25.756 55.90892 27.07549 
1 1 1   11    5    8 o   51.196   14.569   13.491   5.6759   13.211   5.7081   38.067   53.482   38.532   9.1575   63.860   27.662 -25.32798 29.13820 
1 1 1   11    5    9 o   44.433   15.459  -0.7199   3.5405  -0.9752   3.5470   68.521   58.405   15.773   6.9696   73.093   30.122 -57.32013 30.91809 
1 1 1   11    5   10 o   74.155   17.734   24.240   6.8910   22.901   6.9254  158.182   69.259   51.728   8.1542   96.581   34.519 -44.85340 35.46877 
1 1 1   11    5   11 o   46.800   16.698   0.9553   3.8052   0.6976   3.8103   96.197   73.245   18.201   7.6134   75.399   32.516 -57.19768 33.39548 
1 1 1   11    5   13 o   58.942   28.219   49.887   77.740   0.0000   0.0000   49.887   77.740  ?   ?    58.942   28.219      ?      ? 
1 1 1   11    5   14 o   67.305   8.3012   39.515   9.1734   39.515   9.1734   0.0000   0.0000   67.305   8.3012  ?   ?       ?      ? 
1 1 1   11    5   15 o   53.854   6.3889   25.226   5.4509   31.467   8.6585   21.128   7.0157   59.619   8.8454   48.089   9.2211 11.53013 12.77774 
1 1 1   11    6    0 o   39.767   12.804 -12.4847   18.892 -33.4111   30.420   0.6536   24.103   37.105   17.734   42.428   18.474 -5.322330 25.60830 
1 1 1   11    6    1 o   69.223   21.268   46.354   26.507   0.0000   0.0000   46.354   26.507  ?   ?    69.223   21.268      ?      ? 
1 1 1   11    6    2 o   84.632   14.769   49.022   21.858  140.178   41.182   13.273   25.790  120.244   21.656   49.020   20.087 71.22447 29.53795 
1 1 1   11    6    3 f  143.593   27.092  216.065   61.531  216.065   61.531   0.0000   0.0000  143.593   27.092  ?   ?       ?      ? 
1 1 1   11    6    4 o   56.563   16.306   20.267   26.815 -63.8130   58.919   42.234   30.115   47.846   23.303   65.279   22.814 -17.43274 32.61185 
1 1 1   11    6    5 o   45.436   21.072 -11.3950   37.527   0.0000   0.0000 -11.3950   37.527  ?   ?    45.436   21.072      ?      ? 
1 1 1   11    6    6 o   90.242   13.717   99.162   15.396  108.244   16.658   45.972   40.314  112.895   8.9870   67.589   25.919 45.30510 27.43330 
1 1 1   11    6    7 o   45.134   12.471   13.831   5.6988   14.124   5.7450  -4.1464   45.041   39.889   8.9876   50.379   23.266 -10.49058 24.94173 
1 1 1   11    6    8 o   95.861   20.943  105.680   37.136   66.171   47.024  171.156   60.536   74.748   28.152  116.974   31.016 -42.22643 41.88684 
1 1 1   11    6    9 o   52.107   24.682  -7.2861   56.321   0.0000   0.0000  -7.2861   56.321  ?   ?    52.107   24.682      ?      ? 
1 1 1   11    6   10 o   94.393   16.186  111.706   15.095  113.624   15.497   76.175   66.703  115.420   8.1774   73.365   31.321 42.05530 32.37103 
1 1 1   11    6   11 o   75.926   15.533   61.919   10.499   61.690   10.621   71.668   69.377   84.902   7.6195   66.949   30.117 17.95340 31.06567 
1 1 1   11    6   12 o   55.073   8.3512   26.192   7.5513   26.192   7.5513   0.0000   0.0000   55.073   8.3512  ?   ?       ?      ? 
1 1 1   11    6   13 o  100.136   37.703  228.577   84.330  228.577   84.330   0.0000   0.0000  100.136   37.703  ?   ?       ?      ? 
1 1 1   11    6   14 o   76.103   5.5319   48.995   6.8083   53.720   10.769   45.850   8.7870   78.903   8.3129   73.303   7.3009 5.600060 11.06379 
1 1 1   11    7    0 o   62.705   20.080   37.310   23.388   0.0000   0.0000   37.310   23.388  ?   ?    62.705   20.080      ?      ? 
1 1 1   11    7    1 o  111.487   12.243  105.733   21.313  137.910   37.893   90.844   25.776  122.050   18.910  100.923   15.556 21.12708 24.48579 
1 1 1   11    7    2 o   57.295   21.119   28.860   26.186   0.0000   0.0000   28.860   26.186  ?   ?    57.295   21.119      ?      ? 
1 1 1   11    7    4 o   67.979   12.542   44.037   8.8372   44.278   9.1561   40.755   33.774   72.420   7.7004   63.537   23.872 8.883266 25.08365 
1 1 1   11    7    5 o   75.961   18.772   63.917   29.161   54.288   44.419   71.209   38.657   71.458   27.254   80.463   25.821 -9.004745 37.54327 
1 1 1   11    7    6 o   54.050   16.821   9.6856   29.194   36.916   44.523 -10.8535   38.667   62.192   26.020   45.907   21.325 16.28427 33.64258 
1 1 1   11    7    7 o   35.526   17.745 -88.2066   42.542   0.0000   0.0000 -88.2066   42.542  ?   ?    35.526   17.745      ?      ? 
1 1 1   11    7    8 o   9.3541   4.5884  -4.7726   2.4070  -4.7726   2.4070   0.0000   0.0000   9.3541   4.5884  ?   ?       ?      ? 
1 1 1   11    7    9 o   51.809   11.818   27.231   7.3754   28.631   7.4412 -50.8910   55.581   58.000   7.8140   45.618   22.308 12.38210 23.63669 
1 1 1   11    7   10 o   28.903   11.219  -1.4511   3.3478  -1.1830   3.3525 -97.6292   63.499   15.028   6.7003   42.779   21.414 -27.75153 22.43764 
1 1 1   11    7   11 o   52.510   12.379   27.553   7.7507   28.676   7.8056 -51.3950   65.461   57.706   8.2385   47.314   23.348 10.39235 24.75880 
1 1 1   11    7   12 o   37.090   9.6687   12.646   5.9483   12.646   5.9483   0.0000   0.0000   37.090   9.6687  ?   ?       ?      ? 
1 1 1   11    7   13 o   61.522   29.648   84.372   89.087   84.372   89.087   0.0000   0.0000   61.522   29.648  ?   ?       ?      ? 
1 1 1   11    7   14 o   46.995   23.790 -79.0125   91.162 -79.0125   91.162   0.0000   0.0000   46.995   23.790  ?   ?       ?      ? 
1 1 1   11    8    0 o   44.043   21.121 -37.6053   43.963 -37.6053   43.963   0.0000   0.0000   44.043   21.121  ?   ?       ?      ? 
1 1 1   11    8    1 o   72.822   17.064   59.310   22.715   50.539   48.306   61.800   25.739   67.927   27.623   77.717   20.041 -9.789787 34.12777 
1 1 1   11    8    2 o   86.359   17.608   87.757   25.392   72.422   54.042   92.101   28.765   76.050   29.777   96.669   18.800 -20.61908 35.21546 
1 1 1   11    8    3 o   65.627   23.517   42.771   32.166   0.0000   0.0000   42.771   32.166  ?   ?    65.627   23.517      ?      ? 
1 1 1   11    8    4 o   62.861   15.415   11.858   29.275 -101.2633   46.167   87.929   37.859   36.347   18.204   89.374   24.883 -53.02713 30.83059 
1 1 1   11    8    5 o   58.565   12.479   28.516   7.1237   28.293   7.2751   33.703   35.105   57.800   7.6661   59.330   23.752 -1.530052 24.95841 
1 1 1   11    8    6 o   61.807   25.994   33.418   44.798   33.418   44.798   0.0000   0.0000   61.807   25.994  ?   ?       ?      ? 
1 1 1   11    8    7 o   77.575   12.341   82.476   13.983   92.349   14.895   9.1388   40.595  103.768   8.7424   51.381   23.083 52.38690 24.68274 
1 1 1   11    8    8 o   60.334   17.886   2.4660   35.823 -77.1315   48.592   97.229   53.020   38.994   19.394   81.674   30.059 -42.67995 35.77220 
1 1 1   11    8    9 o   86.132   13.604  106.079   16.039  115.191   16.859   19.254   52.043  115.642   8.8795   56.623   25.717 59.01892 27.20721 
1 1 1   11    8   10 o   85.812   13.700  107.922   13.988  112.930   14.410   26.025   58.271  114.825   7.6434   56.800   26.313 58.02494 27.40031 
1 1 1   11    8   11 o   50.269   11.897   25.646   7.4910   26.903   7.5389 -72.2241   66.521   55.792   8.2301   44.747   22.325 11.04483 23.79378 
1 1 1   11    8   12 o   49.063   9.2789   21.664   7.2007   21.664   7.2007   0.0000   0.0000   49.063   9.2789  ?   ?       ?      ? 
1 1 1   11    8   13 o   76.540   23.533   84.484   63.763 -56.4972   86.542  251.899   94.307   51.503   25.659  101.578   39.456 -50.07535 47.06572 
1 1 1   11    9    0 o   79.788   17.870   42.500   21.052  128.763   53.587   26.756   22.893  104.865   29.748   54.711   19.809 50.15400 35.74042 
1 1 1   11    9    1 o   96.491   17.342   80.730   22.187  135.404   54.181   69.715   24.319  107.573   29.700   85.408   17.914 22.16503 34.68427 
1 1 1   11    9    2 o   59.047   16.042   31.617   23.349   6.7629   38.296   46.323   29.458   51.332   22.780   66.762   22.592 -15.43047 32.08303 
1 1 1   11    9    3 o   60.874   22.697   37.694   30.416   0.0000   0.0000   37.694   30.416  ?   ?    60.874   22.697      ?      ? 
1 1 1   11    9    4 o  101.831   6.7021   87.160   11.206   87.160   11.206   0.0000   0.0000  101.831   6.7021  ?   ?       ?      ? 
1 1 1   11    9    5 o   44.381   11.211   15.980   5.9496   16.656   6.0430  -5.3945   33.978   43.514   8.7615   45.248   20.639 -1.734180 22.42190 
1 1 1   11    9    6 o   93.389   18.466   95.848   29.495  158.179   50.082   62.748   36.496  114.487   27.069   72.291   25.124 42.19553 36.93156 
1 1 1   11    9    7 f   64.441   13.810   31.327   7.4516   30.402   7.5705   60.094   42.209   59.744   7.7178   69.137   26.520 -9.392990 27.61988 
1 1 1   11    9    8 o   84.851   19.357   87.713   33.640  146.773   51.242   42.980   44.596  107.137   28.596   62.564   26.097 44.57315 38.71469 
1 1 1   11    9    9 f   44.789   12.995   12.894   5.7115   12.972   5.7462   6.5283   52.050   37.841   9.3120   51.737   24.264 -13.89614 25.98940 
1 1 1   11    9   10 o   43.362   21.458 -59.0448   56.661   0.0000   0.0000 -59.0448   56.661  ?   ?    43.362   21.458      ?      ? 
1 1 1   11    9   11 o   49.207   15.935   8.1802   5.2238   7.6862   5.2394   90.662   67.700   29.623   9.5059   68.792   30.420 -39.16845 31.87084 
1 1 1   11    9   12 o   48.944   9.3322   21.681   7.2257   21.681   7.2257   0.0000   0.0000   48.944   9.3322  ?   ?       ?      ? 
1 1 1   11    9   13 o   53.092   14.155   24.657   7.7711   24.530   7.8082   37.944   79.851   51.731   9.5448   54.453   26.651 -2.722607 28.30904 
1 1 1   11   10    0 o   45.880   13.524   10.031   18.234 -16.6591   31.006   24.141   22.545   40.005   18.751   51.755   19.493 -11.75004 27.04732 
1 1 1   11   10    1 o   63.020   16.235   35.163   22.403   68.511   36.273   14.597   28.485   77.052   25.040   48.989   20.672 28.06298 32.47016 
1 1 1   11   10    2 o   51.448   23.118   5.9474   40.747   5.9474   40.747   0.0000   0.0000   51.448   23.118  ?   ?       ?      ? 
1 1 1   11   10    3 o   95.795   21.599   94.804   33.161   0.0000   0.0000   94.804   33.161  ?   ?    95.795   21.599      ?      ? 
1 1 1   11   10    4 o   84.644   17.251   62.226   26.673  154.948   49.050   23.292   31.784  115.578   26.423   53.709   22.186 61.86921 34.50254 
1 1 1   11   10    5 o   72.744   10.092   74.829   15.602  104.070   17.414 -44.1890   35.132  109.311   9.7026   36.176   17.700 73.13495 20.18493 
1 1 1   11   10    6 o   41.049   14.165 -53.4183   29.497  -9.0797   46.641 -82.9707   38.078   49.140   23.021   32.958   16.510 16.18256 28.32936 
1 1 1   11   10    7 o   31.453   11.646  -1.5043   3.2678  -1.5058   3.2779  -1.2689   41.646   14.521   6.5379   48.385   22.355 -33.86420 23.29106 
1 1 1   11   10    8 o   47.453   21.917 -64.2122   31.783 -179.5933   52.375   3.0407   39.986  ?   ?    47.453   21.917      ?      ? 
1 1 1   11   10    9 o   46.869   13.075   15.244   6.1547   15.284   6.2014   12.613   50.232   41.091   9.3962   52.647   24.404 -11.55634 26.15014 
1 1 1   11   10   10 o   39.869   13.164   6.9956   5.0497   7.0097   5.0677   5.0258   59.946   28.474   9.3645   51.264   24.605 -22.79018 26.32722 
1 1 1   11   10   11 o   94.189   6.7485   75.874   10.436   75.874   10.436   0.0000   0.0000   94.189   6.7485  ?   ?       ?      ? 
1 1 1   11   10   12 o   76.258   18.187   42.950   9.2698   40.956   9.3276  202.391   83.415   68.467   8.2975   84.049   35.415 -15.58135 36.37445 
1 1 1   11   11    0 o  117.128   17.584  130.330   33.816  130.330   33.816   0.0000   0.0000  117.128   17.584  ?   ?       ?      ? 
1 1 1   11   11    1 o   52.958   15.479   21.883   21.512   19.397   35.522   23.323   27.034   53.478   22.845   52.437   20.893 1.040985 30.95815 
1 1 1   11   11    2 o   39.886   13.026 -20.0110   22.506 -87.3665   40.239   10.651   27.150   33.690   16.891   46.081   19.835 -12.39177 26.05208 
1 1 1   11   11    3 o   43.751   19.591   3.1402   28.993   0.0000   0.0000   3.1402   28.993  ?   ?    43.751   19.591      ?      ? 
1 1 1   11   11    4 o   84.230   11.091   85.983   18.380  142.143   23.345  -5.5906   29.810  126.764   11.217   41.696   19.136 85.06833 22.18108 
1 1 1   11   11    5 o   51.633   9.8930   32.510   8.2510   36.719   8.5093 -33.6678   33.744   65.685   7.8902   37.581   18.145 28.10416 19.78603 
1 1 1   11   11    6 o   42.509   20.132 -15.9892   37.446   0.0000   0.0000 -15.9892   37.446  ?   ?    42.509   20.132      ?      ? 
1 1 1   11   11    7 o   49.048   12.084   20.773   6.6399   21.089   6.7307   9.2951   40.561   48.715   8.7361   49.382   22.535 -0.6670227 24.16881 
1 1 1   11   11    8 o  109.932   14.653  138.345   15.827  140.857   16.828  119.092   46.590  127.933   8.0112   91.931   28.189 36.00236 29.30531 
1 1 1   11   11    9 o   58.529   17.920   13.332   36.663  107.836   54.565 -64.4528   49.504   77.927   30.084   39.132   19.481 38.79493 35.84061 
1 1 1   11   11   10 o   59.604   14.831   27.563   7.5870   26.756   7.6481   77.387   60.111   55.308   8.4223   63.901   28.440 -8.593132 29.66111 
1 1 1   11   11   11 o   28.859   9.6269   7.1920   5.3487   7.1920   5.3487   0.0000   0.0000   28.859   9.6269  ?   ?       ?      ? 
1 1 1   11   12    0 f   29.986   8.9083   5.6258   4.1796   6.6020   4.2366 -29.9108   25.562   27.636   8.5049   32.336   15.656 -4.700264 17.81651 
1 1 1   11   12    1 f   41.113   10.624   12.672   5.3932   12.909   5.5108   7.3069   26.241   38.021   8.9725   44.206   19.261 -6.185505 21.24861 
1 1 1   11   12    2 o   83.878   17.398   72.869   24.381  115.958   43.795   53.517   29.350   98.283   26.524   69.473   22.520 28.81079 34.79519 
1 1 1   11   12    3 o   42.599   19.411  -3.1009   29.956   0.0000   0.0000  -3.1009   29.956  ?   ?    42.599   19.411      ?      ? 
1 1 1   11   12    4 o   41.354   12.018   8.0829   4.7730   7.7135   4.8245   25.106   32.747   29.667   9.0667   53.040   22.261 -23.37320 24.03668 
1 1 1   11   12    5 f   47.002   12.619   13.075   5.4310   12.565   5.4934   35.135   36.120   37.301   9.0599   56.704   23.556 -19.40323 25.23799 
1 1 1   11   12    6 o   40.637   12.696   5.7766   4.6272   5.4298   4.6606   29.744   38.742   25.945   8.9801   55.329   23.752 -29.38411 25.39279 
1 1 1   11   12    7 o   53.705   12.041   28.569   7.6717   29.108   7.8070   13.397   41.401   57.959   8.2040   49.452   22.643 8.506767 24.08295 
1 1 1   11   12    8 o   66.098   12.168   56.078   10.553   58.926   10.859   7.6866   44.764   82.677   7.9998   49.520   22.983 33.15702 24.33577 
1 1 1   11   12    9 o   56.307   14.393   23.552   7.2622   22.773   7.3319   63.938   52.781   50.159   9.2435   62.456   27.262 -12.29786 28.78676 
1 1 1   11   12   10 o   38.226   12.298   7.8836   5.5841   8.1718   5.6112 -21.6632   56.821   30.372   9.8471   46.080   22.538 -15.70851 24.59557 
1 1 1   11   13    0 o   48.573   11.411   15.223   5.3803   14.382   5.4962   34.528   26.335   40.177   8.5919   56.968   21.143 -16.79053 22.82236 
1 1 1   11   13    1 o   94.321   11.512   97.317   16.182  140.236   21.710   43.664   24.274  125.893   10.503   62.749   20.488 63.14361 23.02359 
1 1 1   11   13    2 o   44.715   11.921   10.648   5.1693   9.8718   5.2517   34.809   29.300   33.121   9.2839   56.308   21.959 -23.18633 23.84105 
1 1 1   11   13    3 f   52.676   12.563   16.441   5.6679   15.404   5.7556   49.716   32.605   41.487   8.7262   63.865   23.561 -22.37798 25.12518 
1 1 1   11   13    4 o   37.570   10.763   9.4918   4.9723   9.8889   5.0301  -7.5006   32.908   33.177   9.0041   41.962   19.552 -8.784794 21.52609 
1 1 1   11   13    5 o   76.042   11.092   82.988   14.938  103.410   16.663  -0.5915   33.710  108.535   9.3507   43.550   20.118 64.98416 22.18472 
1 1 1   11   13    6 o   49.888   15.892   0.4028   32.988 -96.4259   55.605   52.987   40.977   38.253   19.268   61.523   25.278 -23.26967 31.78425 
1 1 1   11   13    7 f   32.420   16.360 -91.7228   41.127   0.0000   0.0000 -91.7228   41.127  ?   ?    32.420   16.360      ?      ? 
1 1 1   11   13    8 o   52.932   15.474   7.6209   5.1633   6.7238   5.1892   96.796   51.737   28.223   9.4821   77.640   29.461 -49.41711 30.94900 
1 1 1   11   13    9 o   48.093   12.116   22.119   7.2556   22.625   7.3306  -2.2755   50.881   49.785   9.3104   46.402   22.372 3.383106 24.23244 
1 1 1   11   14    0 o   36.295   12.434 -29.1658   20.692 -11.7291   35.870 -37.8627   25.333   42.377   19.959   30.213   14.833 12.16394 24.86723 
1 1 1   11   14    1 o   68.936   14.891   51.500   26.186 -26.8073   41.068  105.152   33.993   41.637   20.081   96.236   21.994 -54.59906 29.78242 
1 1 1   11   14    2 o   64.522   11.075   50.852   9.5295   54.527   10.110   21.585   28.528   79.654   7.7306   49.391   20.756 30.26286 22.14899 
1 1 1   11   14    3 o   39.883   10.135   14.545   5.8274   15.581   5.9352 -13.1862   30.708   41.447   8.9811   38.318   18.172 3.129547 20.27019 
1 1 1   11   14    4 o   47.164   15.162   2.4170   28.446 -56.6981   49.865   30.936   34.635   40.412   20.021   53.915   22.775 -13.50313 30.32403 
1 1 1   11   14    5 o   44.123   15.111 -24.3147   30.647   16.555   52.499 -45.4416   37.746   52.073   24.404   36.172   17.827 15.90033 30.22209 
1 1 1   11   14    6 o   38.939   18.975 -32.6069   39.219   0.0000   0.0000 -32.6069   39.219  ?   ?    38.939   18.975      ?      ? 
1 1 1   11   14    7 o   55.297   12.808   27.799   7.5825   27.747   7.6949   29.530   44.508   56.526   8.2912   54.068   24.238 2.458015 25.61674 
1 1 1   11   15    0 o   59.977   11.781   34.023   7.4961   33.780   7.7358   37.762   30.345   62.777   7.5053   57.178   22.334 5.598785 23.56116 
1 1 1   11   15    1 o   39.680   10.425   12.705   5.4238   13.197   5.5248  -0.3891   28.497   38.194   8.9640   41.166   18.825 -2.971233 20.85056 
1 1 1   11   15    2 o   44.144   14.582   1.0602   25.097 -11.7219   46.306   6.3766   29.864   44.995   21.604   43.293   19.590 1.702522 29.16383 
1 1 1   11   15    3 o   45.186   14.483  -2.9840   27.580 -93.2718   50.612   35.152   32.893   36.214   18.259   54.159   22.487 -17.94495 28.96631 
1 1 1   11   15    4 o   42.870   12.872   4.8744   4.5224   4.1826   4.5592   47.196   35.659   23.977   8.8160   61.763   24.187 -37.78542 25.74344 
1 1 1   11   15    5 o   78.548   20.283   99.965   33.011  119.317   58.148   90.762   40.099   78.444   30.835   78.653   26.359 -0.2086105 40.56615 
1 1 1   11   16    0 o   36.894   8.8179   12.260   5.2688   12.260   5.2688   0.0000   0.0000   36.894   8.8179  ?   ?       ?      ? 
1 1 1   11   16    1 o   71.695   12.836   45.096   8.3851   43.598   8.6381   69.558   34.901   71.296   7.3792   72.094   24.589 -0.7978363 25.67260 
1 1 1   11   16    2 o   45.558   9.3723   24.688   7.2902   27.814   7.4911 -31.2581   31.690   56.487   8.0772   34.629   16.915 21.85763 18.74460 
1 1 1   12    0    0 o   42.505   17.679   21.738   29.605   21.738   29.605   21.738   29.605   42.505   25.002   42.505   25.002 0.000000 0.000000 
1 1 1   12    0    1 o   22.507   11.532 -59.6065   32.442 -59.6065   32.442 -59.6065   32.442   22.507   16.308   22.507   16.308 -0.000000 0.000000 
1 1 1   12    0    2 o   74.291   22.801   77.289   40.665   77.289   40.665   77.289   40.665   74.291   32.246   74.291   32.246 0.000000 0.000000 
1 1 1   12    0    3 o  108.795   16.407  119.446   36.419  119.446   36.419  119.446   36.419  108.795   23.203  108.795   23.203 -0.000000 0.000000 
1 1 1   12    0    4 o   36.408   16.953   0.9621   36.543   0.9621   36.543   0.9621   36.543   36.408   23.975   36.408   23.975 0.000000 0.000000 
1 1 1   12    0    5 o   85.978   22.476   94.728   41.603   94.728   41.603   94.728   41.603   85.978   31.786   85.978   31.786 -0.000000 0.000000 
1 1 1   12    0    7 o   66.117   23.347   68.039   43.677   68.039   43.677   68.039   43.677   66.117   33.018   66.117   33.018 -0.000000 0.000000 
1 1 1   12    0    8 o   51.146   21.859   42.714   47.641   42.714   47.641   42.714   47.641   51.146   30.913   51.146   30.913 -0.000000 0.000000 
1 1 1   12    0    9 o   36.482   18.454 -66.3872   71.774 -66.3872   71.774 -66.3872   71.774   36.482   26.098   36.482   26.098 -0.000000 0.000000 
1 1 1   12    0   10 o   87.489   5.5372   65.706   11.041   65.706   11.041   65.706   11.041   87.489   7.8308   87.489   7.8308 0.000000 0.000000 
1 1 1   12    0   12 o   69.402   29.669  129.616   87.814  129.616   87.814  129.616   87.814   69.402   41.958   69.402   41.958 -0.000000 0.000000 
1 1 1   12    1    0 o  156.812   11.128  211.119   28.651   0.0000   0.0000  211.119   28.651  ?   ?   156.812   11.128      ?      ? 
1 1 1   12    1    1 o   43.237   19.510  -5.5301   29.380   0.0000   0.0000  -5.5301   29.380  ?   ?    43.237   19.510      ?      ? 
1 1 1   12    1    2 o   39.190   13.316 -38.0481   25.800 -75.8976   41.665 -14.5098   32.857   36.420   18.088   41.960   19.547 -5.539581 26.63184 
1 1 1   12    1    3 o   58.458   16.696   29.427   24.983   21.323   37.462   35.918   33.527   55.840   23.642   61.076   23.581 -5.235615 33.39189 
1 1 1   12    1    4 f   70.928   17.895   52.627   26.247   53.511   38.891   51.888   35.569   71.305   25.819   70.552   24.786 0.7530975 35.79098 
1 1 1   12    1    5 o   35.309   17.497 -67.7870   38.164   0.0000   0.0000 -67.7870   38.164  ?   ?    35.309   17.497      ?      ? 
1 1 1   12    1    6 o   81.116   18.201   71.064   31.066  127.408   46.112   24.236   42.038  104.735   26.727   57.496   24.714 47.23815 36.40176 
1 1 1   12    1    7 o   41.378   20.171 -49.6419   44.424 -49.6419   44.424   0.0000   0.0000   41.378   20.171  ?   ?       ?      ? 
1 1 1   12    1    8 o   56.817   17.476   14.178   33.480   65.544   47.810 -35.2500   46.899   69.929   27.810   43.706   21.172 26.22208 34.95166 
1 1 1   12    1    9 o   54.154   8.3719   25.079   7.4438   25.079   7.4438   0.0000   0.0000   54.154   8.3719  ?   ?       ?      ? 
1 1 1   12    1   10 o   61.466   11.724   50.690   9.9843   53.757   10.067 -134.0949   78.136   79.181   7.7434   43.750   22.133 35.43084 23.44880 
1 1 1   12    1   11 o   60.002   7.8547   30.919   7.7381   30.919   7.7381   0.0000   0.0000   60.002   7.8547  ?   ?       ?      ? 
1 1 1   12    1   12 o   63.549   21.277   28.719   61.255 -83.9857   83.067  163.052   90.688   47.888   24.045   79.210   35.109 -31.32125 42.55305 
1 1 1   12    1   13 o   84.524   5.4434   60.896   7.5241   57.197   10.104   65.498   11.272   81.740   7.5289   87.308   7.8636 -5.568039 10.88677 
1 1 1   12    2    0 o   52.035   15.124   6.5727   21.996   39.681   34.127 -16.9549   28.769   64.646   24.054   39.423   18.340 25.22250 30.24825 
1 1 1   12    2    1 o   86.875   17.041   74.653   24.239  109.608   42.277   57.536   29.584   99.652   25.679   74.098   22.409 25.55351 34.08202 
1 1 1   12    2    2 o   62.790   24.364   40.653   35.932   0.0000   0.0000   40.653   35.932  ?   ?    62.790   24.364      ?      ? 
1 1 1   12    2    3 o   76.230   19.590   67.560   33.783   32.364   60.604   83.429   40.693   66.101   29.023   86.359   26.319 -20.25864 39.17958 
1 1 1   12    2    5 o   89.306   18.249   91.423   28.423  111.820   42.557   74.998   38.189   98.467   25.956   80.144   25.658 18.32375 36.49715 
1 1 1   12    2    6 o   45.028   14.690 -47.2101   30.107 -146.8116   46.196   26.328   39.694   32.131   16.335   57.924   24.420 -25.79268 29.37990 
1 1 1   12    2    7 o   60.849   17.914   31.293   31.620  -0.7329   45.770   60.533   43.734   51.023   23.525   70.676   27.022 -19.65330 35.82744 
1 1 1   12    2    8 o   41.670   14.587 -68.5117   37.114 -51.3067   47.987 -94.1228   58.548   41.873   20.529   41.467   20.728 0.4066849 29.17346 
1 1 1   12    2   10 o   52.558   17.822  -1.0510   43.021   0.4830   53.550  -3.8430   72.246   50.940   24.111   54.176   26.252 -3.236687 35.64395 
1 1 1   12    2   11 o   64.288   7.9579   35.591   8.3997   35.591   8.3997   0.0000   0.0000   64.288   7.9579  ?   ?       ?      ? 
1 1 1   12    2   12 o   63.045   21.211   35.286   62.689  149.403   90.061 -71.9770   87.314   76.518   34.377   49.573   24.857 26.94534 42.42279 
1 1 1   12    2   13 o   96.351   5.2769   79.256   8.3424   76.844   11.546   81.892   12.067   94.843   7.4145   97.859   7.5105 -3.016335 10.55380 
1 1 1   12    3    0 o   85.893   16.231   60.588   23.283  141.096   44.467   30.178   27.329  114.765   24.352   57.021   21.464 57.74454 32.46170 
1 1 1   12    3    1 o   77.359   17.149   67.165   24.350   59.418   34.034   75.289   34.853   72.788   24.284   81.929   24.221 -9.140617 34.29815 
1 1 1   12    3    2 o   93.176   21.681   89.480   32.544   0.0000   0.0000   89.480   32.544  ?   ?    93.176   21.681      ?      ? 
1 1 1   12    3    3 o   63.436   17.449   36.243   26.662   22.764   38.448   48.730   37.005   57.829   24.186   69.042   25.157 -11.21290 34.89754 
1 1 1   12    3    4 o   41.810   14.001 -22.9886   24.974 -22.9669   39.797 -23.0026   32.076   44.161   20.867   39.460   18.672 4.701015 28.00150 
1 1 1   12    3    5 o   93.340   24.965   98.924   39.004   0.0000   0.0000   98.924   39.004  ?   ?    93.340   24.965      ?      ? 
1 1 1   12    3    6 o   44.376   14.717 -30.0371   28.817 -74.9679   42.889   6.9407   38.909   37.361   18.520   51.392   22.876 -14.03074 29.43348 
1 1 1   12    3    7 o   65.181   18.249   32.138   32.359   99.188   50.126 -15.7679   42.370   84.677   29.443   45.685   21.570 38.99191 36.49826 
1 1 1   12    3    8 o   43.888   13.480   10.230   5.1649   10.357   5.1848  -6.0738   58.948   34.080   9.0963   53.695   25.379 -19.61547 26.96029 
1 1 1   12    3    9 o   27.587   9.0601   6.4105   4.7442   6.4105   4.7442   0.0000   0.0000   27.587   9.0601  ?   ?       ?      ? 
1 1 1   12    3   10 o   77.832   17.455   48.308   9.4508   46.898   9.5257  137.015   75.546   73.946   7.8459   81.719   34.017 -7.772865 34.90997 
1 1 1   12    3   11 o   93.434   8.5943   70.134   13.019   76.085   13.184 -162.5583   82.438   93.434   8.5943  ?   ?       ?      ? 
1 1 1   12    3   12 o   60.000   28.832   53.139   82.856   0.0000   0.0000   53.139   82.856  ?   ?    60.000   28.832      ?      ? 
1 1 1   12    3   13 o   35.365   6.6130   10.972   4.0431   6.7983   5.4406   16.120   6.0424   28.453   9.7084   42.277   8.9820 -13.82412 13.22606 
1 1 1   12    4    0 o   67.312   16.022   46.137   21.245   65.490   32.573   31.809   28.027   77.070   23.560   57.554   21.721 19.51580 32.04462 
1 1 1   12    4    1 o   45.435   14.093 -19.7610   22.258   32.404   34.359 -57.4833   29.218   59.959   23.660   30.912   15.317 29.04761 28.18533 
1 1 1   12    4    2 o   79.727   26.144   69.445   39.509   69.445   39.509   0.0000   0.0000   79.727   26.144  ?   ?       ?      ? 
1 1 1   12    4    3 o   70.556   17.638   46.358   27.352   88.498   42.228   15.898   35.902   87.656   26.830   53.455   22.904 34.20048 35.27652 
1 1 1   12    4    4 f   42.455   14.150 -19.7918   25.615 -40.4109   42.023  -7.6014   32.311   41.632   20.136   43.277   19.884 -1.644688 28.29927 
1 1 1   12    4    5 o   45.194   14.758 -15.2809   27.087 -55.0147   43.688   9.5316   34.523   40.382   19.754   50.005   21.932 -9.623791 29.51635 
1 1 1   12    4    6 o   62.040   17.176   29.750   29.645 -19.3283   43.412   72.632   40.579   46.266   21.841   77.814   26.514 -31.54757 34.35138 
1 1 1   12    4    7 o   36.358   12.942 -105.7449   34.678 -122.9321   47.825 -86.6900   50.357   34.073   17.246   38.643   19.302 -4.570210 25.88474 
1 1 1   12    4    8 o   61.993   19.161   30.713   39.749   64.534   52.321 -15.4502   61.127   70.923   28.783   53.064   25.299 17.85894 38.32132 
1 1 1   12    4    9 o   34.551   9.1336   10.752   5.2600   10.752   5.2600   0.0000   0.0000   34.551   9.1336  ?   ?       ?      ? 
1 1 1   12    4   10 o   60.704   14.529   32.934   7.8369   32.975   7.8847   29.610   71.248   62.050   7.7394   59.359   28.009 2.691158 29.05852 
1 1 1   12    4   11 o   62.006   20.996   1.2110   4.2228   0.6537   4.2263  336.867  103.719   18.857   7.9601  105.155   41.231 -86.29787 41.99197 
1 1 1   12    4   12 o   83.091   13.580  108.737   14.800  112.381   15.055   3.6217   80.861  113.636   8.0689   52.547   25.934 61.08969 27.16008 
1 1 1   12    4   13 o   77.713   7.7697   52.432   9.9136   0.0000   0.0000   52.432   9.9136  ?   ?    77.713   7.7697      ?      ? 
1 1 1   12    5    0 o   48.430   14.221   9.4180   20.094 -17.2763   32.296   26.279   25.667   41.673   19.402   55.186   20.796 -13.51317 28.44133 
1 1 1   12    5    1 o   85.286   16.581   74.077   23.254   86.547   38.714   67.039   29.085   89.335   25.265   81.236   21.479 8.098961 33.16137 
1 1 1   12    5    2 o   57.147   16.364   27.390   24.086   15.072   39.486   34.690   30.397   54.333   23.652   59.961   22.623 -5.628010 32.72897 
1 1 1   12    5    3 o   72.529   18.019   56.356   27.183   87.785   42.339   34.316   35.455   85.319   26.985   59.739   23.886 25.57946 36.03809 
1 1 1   12    5    4 o   68.966   27.014   54.207   44.490   54.207   44.490   0.0000   0.0000   68.966   27.014  ?   ?       ?      ? 
1 1 1   12    5    5 o   57.272   17.115   16.340   27.274   52.703   45.520  -4.0254   34.066   68.929   27.223   45.615   20.752 23.31313 34.23050 
1 1 1   12    5    6 o   87.167   29.567  105.472   50.458   0.0000   0.0000  105.472   50.458  ?   ?    87.167   29.567      ?      ? 
1 1 1   12    5    7 o   61.688   14.932   23.875   6.6054   23.175   6.6586   67.249   52.402   52.185   7.7714   71.191   28.836 -19.00638 29.86451 
1 1 1   12    5    8 f   64.347   19.298   39.193   39.333   88.168   53.953 -16.3647   57.465   77.759   29.944   50.935   24.352 26.82336 38.59614 
1 1 1   12    5    9 o   41.415   9.3298   15.511   6.1919   15.511   6.1919   0.0000   0.0000   41.415   9.3298  ?   ?       ?      ? 
1 1 1   12    5   10 o   32.592   13.259  -4.3207   3.0803  -4.3236   3.0833  -2.8186   70.002   11.624   5.5796   53.559   25.925 -41.93488 26.51897 
1 1 1   12    5   11 o   70.728   16.444   43.183   8.5666   42.431   8.6175  106.176   78.884   70.379   7.4576   71.076   32.030 -0.6965637 32.88714 
1 1 1   12    5   12 o   42.917   9.3580   15.571   6.3941   16.688   6.4082 -238.2316   96.595   42.917   9.3580  ?   ?       ?      ? 
1 1 1   12    6    0 o   49.185   14.611   13.861   20.209   0.3808   33.438   21.618   25.365   46.742   20.977   51.628   20.343 -4.885429 29.22122 
1 1 1   12    6    1 o   49.782   20.607   16.905   27.503   0.0000   0.0000   16.905   27.503  ?   ?    49.782   20.607      ?      ? 
1 1 1   12    6    2 o   67.859   16.830   37.147   23.680   92.838   42.056   11.293   28.655   88.039   26.740   47.679   20.446 40.35989 33.66096 
1 1 1   12    6    3 o   61.675   17.469   32.099   27.331   60.576   42.364   11.796   35.771   72.079   26.804   51.271   22.410 20.80802 34.93779 
1 1 1   12    6    4 o   78.466   18.515   70.846   27.540   73.401   45.230   69.340   34.717   78.001   27.893   78.930   24.355 -0.9292908 37.02999 
1 1 1   12    6    5 o   42.631   14.975 -64.8923   32.758 -18.4368   60.330 -84.3151   39.009   51.966   24.874   33.296   16.684 18.66945 29.95083 
1 1 1   12    6    6 o   50.560   14.579   7.8788   4.8020   7.1984   4.8283   69.740   46.041   28.891   9.1101   72.229   27.699 -43.33811 29.15892 
1 1 1   12    6    7 o   57.049   7.9099   24.476   7.3591   27.710   7.4089 -213.6461   63.577   57.049   7.9099  ?   ?       ?      ? 
1 1 1   12    6    8 o   56.124   8.0064   27.060   7.3777   27.060   7.3777   0.0000   0.0000   56.124   8.0064  ?   ?       ?      ? 
1 1 1   12    6    9 o   79.450   12.929   96.215   15.603  103.827   16.051 -34.2058   66.443  109.350   8.9403   49.549   24.264 59.80145 25.85850 
1 1 1   12    6   10 o   55.089   18.466   28.078   44.324   25.185   57.922   32.165   68.855   54.059   25.431   56.120   26.782 -2.060505 36.93242 
1 1 1   12    6   12 f   85.720   17.211   82.577   11.833   81.458   11.940  144.121   88.568   97.387   7.4675   74.052   33.601 23.33481 34.42107 
1 1 1   12    7    0 o   49.501   20.181   18.043   25.866   0.0000   0.0000   18.043   25.866  ?   ?    49.501   20.181      ?      ? 
1 1 1   12    7    1 o   55.817   15.897   19.303   21.984   51.195   37.708   2.8810   27.059   67.962   25.285   43.672   19.276 24.28980 31.79470 
1 1 1   12    7    2 o   53.315   21.287   23.099   28.113   0.0000   0.0000   23.099   28.113  ?   ?    53.315   21.287      ?      ? 
1 1 1   12    7    3 o   64.705   17.320   41.832   28.241   4.8447   43.224   69.380   37.304   52.007   23.548   77.402   25.405 -25.39421 34.63994 
1 1 1   12    7    4 o   73.806   28.176   72.696   47.507   72.696   47.507   0.0000   0.0000   73.806   28.176  ?   ?       ?      ? 
1 1 1   12    7    5 o   77.344   26.635   77.191   40.973   0.0000   0.0000   77.191   40.973  ?   ?    77.344   26.635      ?      ? 
1 1 1   12    7    6 o   93.814   12.984  119.665   19.851  153.921   23.085   22.456   38.889  132.631   10.601   54.996   23.705 77.63548 25.96761 
1 1 1   12    7    7 o   62.668   18.245   26.755   35.376 -39.2193   48.397  102.447   51.839   43.213   21.063   82.123   29.798 -38.91066 36.49041 
1 1 1   12    7    8 o   73.972   7.6112   46.805   9.2440   46.805   9.2440   0.0000   0.0000   73.972   7.6112  ?   ?       ?      ? 
1 1 1   12    7    9 f   69.156   8.0357   41.299   9.1241   41.299   9.1241   0.0000   0.0000   69.156   8.0357  ?   ?       ?      ? 
1 1 1   12    7   10 o   56.068   14.114   26.489   7.5133   26.514   7.5593   24.441   68.225   55.351   8.3180   56.785   26.975 -1.434193 28.22852 
1 1 1   12    7   11 o   63.834   20.678   25.241   49.347 -54.1472   62.553  156.055   80.297   45.424   22.490   82.245   34.706 -36.82069 41.35601 
1 1 1   12    8    0 o   58.547   17.167   18.317   22.941   62.613   49.241   6.0378   25.926   72.719   28.437   44.375   19.241 28.34378 34.33494 
1 1 1   12    8    1 o   45.040   14.096  -0.0414   22.056 -36.2755   37.867   18.562   27.134   39.928   19.264   50.151   20.583 -10.22301 28.19162 
1 1 1   12    8    2 o   40.785   13.673 -20.5018   22.757  -4.2798   39.078 -28.8261   27.993   46.965   21.683   34.605   16.662 12.36001 27.34543 
1 1 1   12    8    3 o   73.932   17.450   65.924   30.761   6.5212   46.641  111.653   40.922   51.751   23.819   96.113   25.509 -44.36133 34.90054 
1 1 1   12    8    4 o   60.593   13.896   19.642   6.3003   18.326   6.3795   71.708   40.126   45.482   8.8615   75.703   26.341 -30.22142 27.79203 
1 1 1   12    8    5 o   55.395   17.407   18.598   32.024   3.7288   50.594   28.537   41.365   53.251   24.616   57.540   24.618 -4.288761 34.81314 
1 1 1   12    8    6 o   48.189   15.694 -20.2961   32.898 -101.4756   50.548   39.356   43.330   36.899   18.558   59.479   25.315 -22.57970 31.38872 
1 1 1   12    8    7 f   86.498   7.7224   64.089   10.967   64.089   10.967   0.0000   0.0000   86.498   7.7224  ?   ?       ?      ? 
1 1 1   12    8    8 o   71.656   7.7794   44.102   9.1525   44.102   9.1525   0.0000   0.0000   71.656   7.7794  ?   ?       ?      ? 
1 1 1   12    8    9 o   54.216   12.404   30.581   8.0473   31.533   8.1223 -20.2651   59.367   60.347   8.1976   48.085   23.414 12.26177 24.80713 
1 1 1   12    8   10 o   66.548   20.904   42.441   47.758 -49.9688   59.740  206.088   79.499   43.493   21.611   89.602   35.788 -46.10900 41.80705 
1 1 1   12    8   11 o   67.775   21.628   91.971   50.632   35.265   65.038  179.216   80.671   55.175   26.247   80.374   34.382 -25.19857 43.25603 
1 1 1   12    9    0 o   46.699   15.238   0.8925   23.316   5.5493   48.984  -0.4717   26.513   52.266   24.182   41.131   18.549 11.13513 30.47677 
1 1 1   12    9    1 o   49.820   22.403   9.6264   38.344   9.6264   38.344   0.0000   0.0000   49.820   22.403  ?   ?       ?      ? 
1 1 1   12    9    2 o   48.641   15.264   9.6547   23.940  -3.7051   41.938   16.112   29.157   48.179   22.320   49.104   20.828 -0.9245453 30.52851 
1 1 1   12    9    3 o   70.769   10.296   71.002   13.512   90.126   14.796 -25.0457   33.160  102.496   8.7924   39.043   18.620 63.45277 20.59134 
1 1 1   12    9    4 o   42.409   14.181 -32.1493   29.037 -117.9177   51.055   8.8588   35.303   36.151   18.241   48.667   21.718 -12.51609 28.36185 
1 1 1   12    9    5 o   82.677   13.191   87.440   12.401   91.592   13.028   47.391   40.462  103.439   7.6711   61.916   25.242 41.52354 26.38143 
1 1 1   12    9    6 o   71.206   10.352   77.826   14.761   95.859   15.650 -67.4885   44.426  104.975   9.0802   37.437   18.607 67.53808 20.70453 
1 1 1   12    9    7 f   40.177   20.019 -72.3646   52.756 -72.3646   52.756   0.0000   0.0000   40.177   20.019  ?   ?       ?      ? 
1 1 1   12    9    8 o   72.037   12.576   71.802   11.395   74.936   11.675   8.8680   52.323   93.305   7.6209   50.769   23.970 42.53536 25.15239 
1 1 1   12    9    9 o   46.159   11.705   20.408   6.7804   21.251   6.8286 -38.7363   57.190   48.519   8.8999   43.800   21.653 4.719337 23.41075 
1 1 1   12    9   10 o   28.614   10.799  -0.4204   3.8033   0.0105   3.8089 -147.2610   70.315   17.318   7.4412   39.910   20.275 -22.59208 21.59780 
1 1 1   12   10    0 o   66.407   18.177   36.872   23.399   90.774   52.859   23.735   26.095   80.840   29.964   51.973   20.585 28.86665 36.35364 
1 1 1   12   10    1 o   71.950   17.126   59.447   23.296   65.603   39.268   56.104   28.939   72.993   26.002   70.907   22.295 2.086075 34.25166 
1 1 1   12   10    2 o   51.706   11.199   26.484   7.2495   27.520   7.4285   5.7588   33.230   56.744   7.9733   46.668   20.930 10.07572 22.39750 
1 1 1   12   10    3 o   52.131   16.550   13.490   27.922   39.301   47.707   0.0412   34.437   59.470   25.940   44.791   20.561 14.67926 33.10020 
1 1 1   12   10    4 o   71.840   11.633   70.992   12.584   79.398   13.413   9.1811   36.371   95.798   8.5276   47.882   21.648 47.91579 23.26682 
1 1 1   12   10    5 o   77.368   12.770   78.087   11.886   82.285   12.428   33.080   40.696   98.024   7.7222   56.711   24.344 41.31348 25.53980 
1 1 1   12   10    6 o  107.482   7.9142   99.674   13.966   99.674   13.966   0.0000   0.0000  107.482   7.9142  ?   ?       ?      ? 
1 1 1   12   10    7 o   21.439   8.2567   2.8464   4.1024   2.8464   4.1024   0.0000   0.0000   21.439   8.2567  ?   ?       ?      ? 
1 1 1   12   10    8 o   71.194   16.224   30.008   7.4476   28.130   7.5098  141.839   57.961   56.861   8.0442   85.527   31.435 -28.66611 32.44828 
1 1 1   12   10    9 o   33.184   11.755   2.6473   4.3973   2.9639   4.4097 -53.2760   58.606   22.074   8.5437   44.295   21.902 -22.22095 23.50917 
1 1 1   12   11    0 o   73.901   19.107   39.819   25.092  165.846   61.425   14.575   27.491  101.192   32.556   46.610   20.008 54.58172 38.21319 
1 1 1   12   11    1 o   56.880   10.321   40.441   8.8982   44.675   9.3346  -1.6971   29.449   72.121   7.8830   41.638   19.076 30.48354 20.64103 
1 1 1   12   11    2 o   36.883   9.3883   12.736   5.6386   14.656   5.7146 -58.0382   34.695   40.410   8.8574   33.357   16.556 7.053535 18.77658 
1 1 1   12   11    3 o   44.987   15.181 -33.9114   28.320   33.585   49.573 -66.6101   34.504   57.861   25.784   32.114   16.031 25.74734 30.36155 
1 1 1   12   11    4 o  120.645   6.4156  123.306   12.708  123.306   12.708   0.0000   0.0000  120.645   6.4156  ?   ?       ?      ? 
1 1 1   12   11    5 o   40.004   19.994 -71.1763   54.412 -71.1763   54.412   0.0000   0.0000   40.004   19.994  ?   ?       ?      ? 
1 1 1   12   11    7 o   37.720   10.947   10.728   5.5184   11.537   5.5546 -50.6328   48.368   35.492   9.3876   39.948   19.778 -4.455200 21.89304 
1 1 1   12   11    8 o   57.785   11.384   42.666   9.4774   45.424   9.6263 -44.4065   54.088   72.422   8.0956   43.148   21.280 29.27401 22.76747 
1 1 1   12   12    0 o   20.983   7.9880   2.8090   3.8115   2.8090   3.8115   0.0000   0.0000   20.983   7.9880  ?   ?       ?      ? 
1 1 1   12   12    1 o   34.595   17.339 -79.9400   42.231 -79.9400   42.231   0.0000   0.0000   34.595   17.339  ?   ?       ?      ? 
1 1 1   12   12    2 o   41.750   20.514 -40.0096   48.759 -40.0096   48.759   0.0000   0.0000   41.750   20.514  ?   ?       ?      ? 
1 1 1   12   12    3 o   82.813   30.293  120.658   53.735  120.658   53.735   0.0000   0.0000   82.813   30.293  ?   ?       ?      ? 
1 1 1   12   12    4 o   34.264   17.426 -140.8143   52.930 -140.8143   52.930   0.0000   0.0000   34.264   17.426  ?   ?       ?      ? 
1 1 1   12   12    5 o   50.605   11.942   24.396   6.9145   24.792   6.9954   7.5836   45.604   53.405   7.9779   47.804   22.511 5.601452 23.88320 
1 1 1   12   12    6 o   83.146   14.831   64.052   9.7760   62.609   9.9833   97.713   48.225   85.739   7.0918   80.553   28.802 5.186035 29.66269 
1 1 1   12   12    7 o   33.341   10.894   5.7203   4.7924   6.2757   4.8122 -61.5863   52.973   27.084   9.1310   39.598   19.782 -12.51428 21.78792 
1 1 1   12   13    0 o   54.397   10.926   31.807   7.5828   33.032   7.8410   14.124   29.795   62.011   7.7013   46.782   20.450 15.22863 21.85225 
1 1 1   12   13    1 o   46.632   14.482 -10.9041   27.986 -139.6978   51.162   44.086   33.430   33.504   17.048   59.761   23.414 -26.25682 28.96330 
1 1 1   12   13    2 f   32.283   10.883   2.7300   3.9312   2.7477   3.9570   1.3870   34.522   21.020   8.1052   43.545   20.201 -22.52422 21.76608 
1 1 1   12   13    3 o   73.862   17.466   74.336   35.419 -27.5994   54.344  149.613   46.701   44.721   21.909  103.003   27.209 -58.28220 34.93296 
1 1 1   12   13    4 o   92.576   13.980   89.635   11.064   89.302   11.458   94.218   42.509  102.554   6.8051   82.598   27.120 19.95612 27.96071 
1 1 1   12   13    5 o   77.850   13.163   79.607   12.502   82.517   13.070   48.314   42.864   97.314   8.1803   58.387   25.022 38.92645 26.32518 
1 1 1   12   14    0 o   32.240   15.865 -43.1532   29.525   0.0000   0.0000 -43.1532   29.525  ?   ?    32.240   15.865      ?      ? 
1 1 1   12   14    1 o   76.986   13.078   28.072   6.9699   25.201   7.0743  123.166   40.715   54.127   7.9604   99.845   24.916 -45.71882 26.15699 
1 1 1   12   14    2 o   93.652   12.856  112.165   14.481  122.180   15.960   65.529   34.440  118.507   8.2026   68.797   24.368 49.70963 25.71119 
1 1 1   12   14    3 o   38.864   13.807 -56.8551   31.515 -11.8202   57.003 -76.6797   37.820   46.163   22.578   31.565   15.898 14.59798 27.61355 
1 1 1   13    0    0 o   83.342   20.127   83.099   34.959   83.099   34.959   83.099   34.959   83.342   28.463   83.342   28.463 -0.000000 0.000000 
1 1 1   13    0    2 o   44.018   18.823   25.932   35.364   25.932   35.364   25.932   35.364   44.018   26.619   44.018   26.619 -0.000000 0.000000 
1 1 1   13    0    3 o   24.696   12.580 -52.0875   35.964 -52.0875   35.964 -52.0875   35.964   24.696   17.791   24.696   17.791 0.000000 0.000000 
1 1 1   13    0    4 o   49.309   20.449   37.854   39.400   37.854   39.400   37.854   39.400   49.309   28.919   49.309   28.919 0.000000 0.000000 
1 1 1   13    0    6 o   47.976   22.827   23.586   72.674   23.586   72.674   23.586   72.674   47.976   32.282   47.976   32.282 0.000000 0.000000 
1 1 1   13    0    7 o   29.383   14.925 -56.4798   48.992 -56.4798   48.992 -56.4798   48.992   29.383   21.107   29.383   21.107 -0.000000 0.000000 
1 1 1   13    0    8 o   41.102   19.537   9.9027   52.981   9.9027   52.981   9.9027   52.981   41.102   27.629   41.102   27.629 0.000000 0.000000 
1 1 1   13    0    9 o   48.484   23.342   33.829   80.527   33.829   80.527   33.829   80.527   48.484   33.010   48.484   33.010 0.000000 0.000000 
1 1 1   13    0   10 o   12.305   5.6606  -0.1490   3.8972  -0.1490   3.8972  -0.1490   3.8972   12.305   8.0053   12.305   8.0053 0.000000 0.000000 
1 1 1   13    0   11 o  ?   ?   -8.3805   1.2386  -8.3805   1.2386  -8.3805   1.2386  ?   ?   ?   ?  0.000000 0.000000 
1 1 1   13    1    0 o   66.044   16.269   42.884   22.922   68.018   33.679   21.194   31.287   78.640   23.939   53.448   22.039 25.19160 32.53896 
1 1 1   13    1    1 o   76.559   24.231   65.961   34.133   65.961   34.133   0.0000   0.0000   76.559   24.231  ?   ?       ?      ? 
1 1 1   13    1    2 o   49.884   15.857  -3.3525   31.308 -153.2307   72.196   31.360   34.745   42.355   21.409   57.413   23.396 -15.05791 31.71356 
1 1 1   13    1    3 o   58.453   24.026   35.346   37.039   0.0000   0.0000   35.346   37.039  ?   ?    58.453   24.026      ?      ? 
1 1 1   13    1    4 f   71.177   18.591   63.249   28.855   56.707   40.876   69.746   40.738   68.084   26.102   74.271   26.481 -6.187592 37.18288 
1 1 1   13    1    5 o   51.730   25.192 -39.9843   68.793   0.0000   0.0000 -39.9843   68.793  ?   ?    51.730   25.192      ?      ? 
1 1 1   13    1    6 o   61.349   19.846   27.063   40.831   97.005   74.180  -3.3385   48.906   73.137   32.111   49.562   23.331 23.57449 39.69225 
1 1 1   13    1    7 o   49.310   16.364  -4.6026   34.290 -31.8072   49.263   20.967   47.760   44.372   21.542   54.248   24.638 -9.875870 32.72735 
1 1 1   13    1    8 o   59.607   18.584   30.090   37.797   88.010   55.649 -19.5112   51.499   72.642   29.607   46.573   22.468 26.06867 37.16717 
1 1 1   13    1    9 o   51.972   18.166 -43.9501   58.175 -144.5181   85.883   41.320   79.082   44.348   22.518   59.596   28.513 -15.24718 36.33257 
1 1 1   13    1   10 o   39.384   19.884 -120.5713   49.507 -102.3828   61.204 -154.9927   84.197   39.384   19.884  ?   ?       ?      ? 
1 1 1   13    1   11 o   40.176   6.7103   14.723   4.3793   11.777   5.9491   18.209   6.4702   35.660   9.8397   44.691   9.1264 -9.030415 13.42057 
1 1 1   13    2    0 o   58.181   23.489   30.337   34.650   0.0000   0.0000   30.337   34.650  ?   ?    58.181   23.489      ?      ? 
1 1 1   13    2    1 o   63.362   14.778   17.511   24.150   93.824   36.583 -41.4303   32.151   91.450   24.046   35.274   17.188 56.17543 29.55682 
1 1 1   13    2    2 o   40.250   13.547 -24.7663   24.534  -9.4124   36.022 -38.0514   33.507   44.062   20.506   36.439   17.708 7.623562 27.09363 
1 1 1   13    2    3 o   77.824   27.010   79.663   42.177   79.663   42.177   0.0000   0.0000   77.824   27.010  ?   ?       ?      ? 
1 1 1   13    2    4 o   60.137   27.955   18.852   66.645   18.852   66.645   0.0000   0.0000   60.137   27.955  ?   ?       ?      ? 
1 1 1   13    2    5 o   57.155   18.209   19.287   37.589   40.375   44.978 -29.5544   68.451   61.755   26.013   52.554   25.486 9.201015 36.41727 
1 1 1   13    2    6 o   58.402   27.769   22.337   72.630   22.337   72.630   0.0000   0.0000   58.402   27.769  ?   ?       ?      ? 
1 1 1   13    2    7 o   46.769   15.872 -21.9071   35.149   3.6195   51.609 -43.9902   48.002   51.394   24.121   42.143   20.634 9.250904 31.74311 
1 1 1   13    2    8 o   66.991   28.297   71.936   53.461   0.0000   0.0000   71.936   53.461  ?   ?    66.991   28.297      ?      ? 
1 1 1   13    2    9 o   59.572   20.040   13.896   57.577 -94.8693   84.162  109.587   78.941   47.362   23.837   71.781   32.222 -24.41878 40.08047 
1 1 1   13    2   10 o   37.083   18.843 -152.9784   49.037 -139.7121   60.943 -177.3383   82.583   37.083   18.843  ?   ?       ?      ? 
1 1 1   13    2   11 o   56.152   27.578   50.728   87.815   0.0000   0.0000   50.728   87.815  ?   ?    56.152   27.578      ?      ? 
1 1 1   13    3    0 o   41.394   19.060  -8.2361   29.904   0.0000   0.0000  -8.2361   29.904  ?   ?    41.394   19.060      ?      ? 
1 1 1   13    3    1 o   55.704   15.707   19.207   23.883   58.411   35.741 -12.4202   32.102   70.173   24.827   41.235   19.246 28.93748 31.41348 
1 1 1   13    3    2 o   49.068   15.553  -4.1698   27.866   37.824   40.133 -43.2622   38.722   59.723   24.822   38.413   18.749 21.31092 31.10672 
1 1 1   13    3    3 o   93.597   23.536   99.932   36.131   0.0000   0.0000   99.932   36.131  ?   ?    93.597   23.536      ?      ? 
1 1 1   13    3    4 o   72.606   20.904   68.866   38.006   66.773   45.760   73.521   68.243   72.645   27.673   72.566   31.340 0.7909393E-01 41.80876 
1 1 1   13    3    5 o   42.651   15.138 -92.9456   37.169 -133.9910   45.637 -12.0738   64.060   32.118   16.319   53.184   25.503 -21.06560 30.27689 
1 1 1   13    3    6 o  118.328   35.144  237.577   73.247  237.577   73.247   0.0000   0.0000  118.328   35.144  ?   ?       ?      ? 
1 1 1   13    3    7 o   38.535   19.288 -86.9399   51.483 -86.9399   51.483   0.0000   0.0000   38.535   19.288  ?   ?       ?      ? 
1 1 1   13    3    8 o   35.015   13.570  -1.0500   3.5936  -1.1009   3.5983   18.239   70.084   15.641   6.9600   54.388   26.232 -38.74729 27.13940 
1 1 1   13    3    9 o   58.804   28.461 -84.8173   58.178   35.246   84.301 -193.9975   80.390   58.804   28.461  ?   ?       ?      ? 
1 1 1   13    3   10 o   92.097   18.398   85.835   11.295   84.342   11.388  176.504   88.749   99.562   6.9663   84.632   36.130 14.92994 36.79523 
1 1 1   13    4    0 o   68.595   14.452   27.739   23.106  113.574   37.454 -25.0053   29.359  100.898   23.106   36.293   17.367 64.60492 28.90469 
1 1 1   13    4    1 o   57.496   22.436   34.612   30.599   0.0000   0.0000   34.612   30.599  ?   ?    57.496   22.436      ?      ? 
1 1 1   13    4    3 o   44.772   14.619 -16.4253   27.309 -66.4024   43.896   15.134   34.882   38.337   18.956   51.207   22.260 -12.87065 29.23756 
1 1 1   13    4    4 o   42.362   20.569 -40.4136   44.964 -40.4136   44.964   0.0000   0.0000   42.362   20.569  ?   ?       ?      ? 
1 1 1   13    4    5 o   43.552   14.687 -24.8290   30.560 -69.7281   49.037   3.6815   39.076   39.413   19.583   47.690   21.895 -8.276707 29.37493 
1 1 1   13    4    6 o   39.752   20.144 -141.6973   66.419 -141.6973   66.419   0.0000   0.0000   39.752   20.144  ?   ?       ?      ? 
1 1 1   13    4    7 o   58.100   18.058  -6.1106   42.417  101.442   56.168 -148.8524   64.707   77.734   30.379   38.465   19.532 39.26906 36.11655 
1 1 1   13    4    8 o   53.457   18.038 -33.8675   45.982 -145.0378   61.997  102.059   68.553   36.969   18.807   69.945   30.786 -32.97618 36.07599 
1 1 1   13    4    9 o   55.005   18.941   14.178   58.000 -81.5627   89.265   84.128   76.301   47.133   23.822   62.878   29.453 -15.74498 37.88139 
1 1 1   13    4   10 o   91.638   17.245   99.631   13.473   98.677   13.658  134.240   82.245  107.144   7.7638   76.132   33.605 31.01151 34.48970 
1 1 1   13    5    0 o   45.814   13.999  -1.9492   22.477 -48.9694   34.396   33.094   29.694   34.942   17.181   56.685   22.106 -21.74326 27.99790 
1 1 1   13    5    1 o   76.700   17.172   69.936   24.142   66.963   39.497   71.709   30.504   73.281   26.081   80.118   22.346 -6.836983 34.34444 
1 1 1   13    5    2 o   48.072   15.289   0.2991   26.622 -30.8730   42.099   21.070   34.365   42.903   20.600   53.240   22.598 -10.33714 30.57833 
1 1 1   13    5    3 o   44.965   15.581 -48.2253   37.442 -33.5869   45.203 -80.2176   66.826   43.649   21.056   46.281   22.972 -2.631279 31.16182 
1 1 1   13    5    4 o   43.601   21.788 -89.4391   64.478   0.0000   0.0000 -89.4391   64.478  ?   ?    43.601   21.788      ?      ? 
1 1 1   13    5    5 o   65.780   18.958   58.478   31.456   67.317   52.701   53.586   39.205   67.281   28.239   64.279   25.303 3.001740 37.91700 
1 1 1   13    5    6 o   94.041   24.488   65.018   40.655  415.460  108.732   8.0626   43.835  137.926   43.192   50.157   23.088 87.76884 48.97552 
1 1 1   13    5    7 o   53.012   16.450   8.2533   4.9189   7.5888   4.9334  120.605   64.147   29.310   9.2038   76.715   31.586 -47.40577 32.89967 
1 1 1   13    5    8 o   53.512   13.769   22.833   6.8423   22.860   6.8821   20.548   63.698   51.445   8.1478   55.579   26.304 -4.134457 27.53706 
1 1 1   13    5    9 o   52.302   17.891 -14.8817   49.261   52.590   66.638 -96.1780   73.147   60.569   28.087   44.036   22.170 16.53269 35.78257 
1 1 1   13    5   10 o   63.956   14.201   44.647   8.8951   44.609   8.9488   47.794   81.301   71.726   7.5989   56.185   27.367 15.54113 28.40210 
1 1 1   13    6    0 f   76.311   16.745   67.441   25.145   39.011   36.702   92.588   34.518   61.099   24.345   91.523   22.999 -30.42360 33.49035 
1 1 1   13    6    1 o   47.517   16.132 -22.5026   33.642 -17.9385   39.789 -33.9451   63.002   44.252   20.896   50.781   24.584 -6.529194 32.26484 
1 1 1   13    6    2 o   66.152   18.869   48.633   37.792   89.075   46.730 -27.8291   64.254   80.993   28.413   51.310   24.837 29.68254 37.73803 
1 1 1   13    6    3 f   55.132   17.750   16.493   37.919   44.177   46.113 -41.3147   66.636   61.193   26.081   49.071   24.085 12.12228 35.50089 
1 1 1   13    6    4 o   57.524   17.528   26.763   29.353   70.225   49.220   2.7743   36.566   68.922   27.936   46.125   21.178 22.79721 35.05618 
1 1 1   13    6    5 o   39.373   19.073 -32.1992   38.063   0.0000   0.0000 -32.1992   38.063  ?   ?    39.373   19.073      ?      ? 
1 1 1   13    6    6 o   54.444   24.849   26.007   49.349   0.0000   0.0000   26.007   49.349  ?   ?    54.444   24.849      ?      ? 
1 1 1   13    6    7 o   53.330   17.685   11.102   40.037 -26.6230   56.390   49.453   56.855   46.427   22.653   60.233   27.164 -13.80659 35.36982 
1 1 1   13    6    8 o   47.230   16.129   3.6741   4.2220   3.2110   4.2304  119.164   66.809   22.042   8.4098   72.418   31.142 -50.37591 32.25772 
1 1 1   13    6    9 o   62.206   20.218   48.713   47.241   17.337   63.437   87.775   70.782   55.337   26.207   69.075   30.794 -13.73886 40.43573 
1 1 1   13    7    0 o   70.054   20.133   62.551   33.530   54.640   39.117   84.466   65.103   66.718   25.545   73.391   31.125 -6.673286 40.26555 
1 1 1   13    7    1 o   43.168   21.548 -85.8721   62.298   0.0000   0.0000 -85.8721   62.298  ?   ?    43.168   21.548      ?      ? 
1 1 1   13    7    2 o   36.944   12.905 -49.6325   27.099 -53.5665   45.262 -47.4343   33.833   39.524   19.487   34.365   16.925 5.158981 25.81070 
1 1 1   13    7    3 o   94.387   28.761  126.062   48.596  126.062   48.596   0.0000   0.0000   94.387   28.761  ?   ?       ?      ? 
1 1 1   13    7    4 o   41.447   20.444 -55.2935   49.989 -55.2935   49.989   0.0000   0.0000   41.447   20.444  ?   ?       ?      ? 
1 1 1   13    7    5 o   43.646   15.136 -39.1370   35.625 -14.8802   55.573 -56.0583   46.416   48.109   23.242   39.182   19.395 8.927261 30.27122 
1 1 1   13    7    6 o   73.574   10.830   85.410   16.593  104.670   17.584 -71.0813   50.123  108.536   9.8676   38.612   19.282 69.92462 21.66055 
1 1 1   13    7    7 o   64.129   13.707   43.286   9.1256   43.263   9.2560   44.070   54.541   70.649   7.9796   57.610   26.228 13.03971 27.41491 
1 1 1   13    7    8 o   41.517   13.561   7.7448   5.1004   7.7833   5.1173   1.9497   62.786   29.809   9.3758   53.225   25.449 -23.41547 27.12116 
1 1 1   13    7    9 o   48.656   16.947  -7.6117   46.947 -29.0481   62.192   20.785   71.580   45.174   22.377   52.137   25.457 -6.962742 33.89373 
1 1 1   13    8    0 o   40.654   13.586 -12.9997   23.495 -23.9240   38.922  -6.7369   29.470   41.132   19.765   40.175   18.647 0.9569931 27.17262 
1 1 1   13    8    1 o   52.575   16.079   23.756   25.419   11.554   43.988   29.873   31.146   50.974   23.339   54.176   22.123 -3.202053 32.15805 
1 1 1   13    8    2 o   40.471   13.470 -31.4275   26.753 -139.6997   49.607   12.980   31.769   33.241   16.902   47.702   20.977 -14.46032 26.93932 
1 1 1   13    8    3 o   39.177   13.411 -38.9452   28.172 -116.8036   51.474  -5.6507   33.660   35.703   18.051   42.650   19.840 -6.946835 26.82290 
1 1 1   13    8    4 o   55.840   15.469   5.7767   4.5720   4.8180   4.5907  122.683   50.693   24.848   8.8863   86.832   29.634 -61.98442 30.93804 
1 1 1   13    8    5 o   50.620   10.993   28.840   7.8826   30.763   7.9939 -38.8031   47.408   59.600   8.1691   41.640   20.413 17.95965 21.98677 
1 1 1   13    8    6 o   83.235   10.802  111.666   20.362  149.523   22.306 -77.5684   49.871  128.842   10.544   37.628   18.856 91.21420 21.60413 
1 1 1   13    8    7 o   32.699   11.489   2.8125   4.3429   3.1766   4.3560 -57.8201   56.213   22.293   8.5270   43.104   21.338 -20.81059 22.97825 
1 1 1   13    8    8 o   48.678   16.783  -4.9368   43.137   26.577   63.592 -31.7976   58.710   52.908   25.380   44.449   21.967 8.458492 33.56690 
1 1 1   13    9    0 o   50.754   15.860   17.969   25.905   11.758   41.029   22.087   33.405   50.156   22.801   51.352   22.050 -1.196175 31.71918 
1 1 1   13    9    1 o   35.703   12.462 -46.0899   25.348 -85.2905   47.220 -30.2202   30.044   36.538   18.316   34.867   16.903 1.671707 24.92351 
1 1 1   13    9    2 o   50.080   23.399   10.275   47.645   10.275   47.645   0.0000   0.0000   50.080   23.399  ?   ?       ?      ? 
1 1 1   13    9    3 o   54.991   17.402   34.059   31.995   29.934   53.272   36.387   40.017   54.603   25.247   55.378   23.958 -0.7747307 34.80489 
1 1 1   13    9    4 o   55.529   10.086   41.807   9.5628   47.082   9.7997 -63.3788   43.762   73.867   8.0802   37.191   18.482 36.67644 20.17118 
1 1 1   13    9    5 o   88.935   15.662   87.074   10.487   85.955   10.664  119.951   57.789  100.404   6.4690   77.465   30.648 22.93822 31.32313 
1 1 1   13    9    6 o   44.458   11.475   17.941   6.6083   19.027   6.6644 -45.8607   51.072   46.041   9.1386   42.875   21.052 3.165058 22.95034 
1 1 1   13    9    7 o   36.532   18.558 -10.4520   1.3480 -10.3932   1.3484 -122.3994   58.832  ?   ?    36.532   18.558      ?      ? 
1 1 1   13   10    0 o   67.705   18.318   64.254   27.679   87.223   45.438   50.700   34.903   73.875   27.703   61.534   23.975 12.34119 36.63672 
1 1 1   13   10    1 f   92.049   18.538  104.824   27.515  145.714   50.452   87.513   32.827   99.427   29.070   84.671   23.011 14.75530 37.07535 
1 1 1   13   10    2 o   83.475   26.365   95.389   40.427   0.0000   0.0000   95.389   40.427  ?   ?    83.475   26.365      ?      ? 
1 1 1   13   10    3 o   50.389   8.2665   22.127   6.8391   22.127   6.8391   0.0000   0.0000   50.389   8.2665  ?   ?       ?      ? 
1 1 1   13   10    4 o   60.950   13.318   33.854   7.7347   33.405   7.8551   48.150   44.350   62.258   7.6846   59.641   25.503 2.616562 26.63535 
1 1 1   13   10    5 o   79.930   29.042   99.255   49.266   0.0000   0.0000   99.255   49.266  ?   ?    79.930   29.042      ?      ? 
1 1 1   13   10    6 o   77.591   30.092  122.069   54.786   0.0000   0.0000  122.069   54.786  ?   ?    77.591   30.092      ?      ? 
1 1 1   13   11    0 f   59.111   16.729   44.831   28.799  -2.7392   45.291   77.122   37.315   45.708   21.788   72.514   25.392 -26.80601 33.45885 
1 1 1   13   11    2 o   81.218   11.876   94.420   16.743  116.979   18.820   8.8020   36.664  115.006   9.9669   47.430   21.559 67.57622 23.75129 
1 1 1   13   11    3 o   35.464   17.628 -62.8337   39.904   0.0000   0.0000 -62.8337   39.904  ?   ?    35.464   17.628      ?      ? 
1 1 1   13   11    4 o   50.409   13.716   16.060   6.0387   15.327   6.0916   57.714   45.911   40.822   9.2967   59.996   25.809 -19.17408 27.43199 
1 1 1   13   12    0 o   73.951   17.888   87.400   38.157 -43.5597   71.941  138.663   45.010   47.639   23.678  100.264   26.819 -52.62581 35.77569 
1 1 1   13   12    1 o   39.121   10.465   13.524   5.8554   14.506   5.9244 -27.9045   38.479   39.732   9.2540   38.509   18.773 1.222710 20.92948 
1 1 1   14    0    0 o   40.995   20.355 -19.6014   74.303 -19.6014   74.303 -19.6014   74.303   40.995   28.787   40.995   28.787 -0.000000 0.000000 
1 1 1   14    0    1 o   32.024   15.675 -15.8075   39.959 -15.8075   39.959 -15.8075   39.959   32.024   22.168   32.024   22.168 0.000000 0.000000 
1 1 1   14    0    2 o   30.271   15.027 -26.3256   40.424 -26.3256   40.424 -26.3256   40.424   30.271   21.251   30.271   21.251 -0.000000 0.000000 
1 1 1   14    0    4 f   39.396   18.599   12.373   46.586   12.373   46.586   12.373   46.586   39.396   26.303   39.396   26.303 0.000000 0.000000 
1 1 1   14    0    5 o   42.594   20.603   7.3716   64.381   7.3716   64.381   7.3716   64.381   42.594   29.138   42.594   29.138 0.000000 0.000000 
1 1 1   14    0    6 o   27.460   14.150 -82.2815   52.885 -82.2815   52.885 -82.2815   52.885   27.460   20.011   27.460   20.011 0.000000 0.000000 
1 1 1   14    0    8 o   28.828   14.891 -91.5732   60.831 -91.5732   60.831 -91.5732   60.831   28.828   21.059   28.828   21.059 0.000000 0.000000 
1 1 1   14    1    0 f   83.171   22.954   86.882   34.736  223.319   89.682   62.801   37.677   97.239   38.272   69.103   25.353 28.13601 45.90756 
1 1 1   14    1    1 o   66.590   19.870   61.109   34.852   61.177   82.906   61.094   38.410   64.847   30.479   68.333   25.500 -3.485794 39.73989 
1 1 1   14    1    2 o   36.167   12.650 -56.7230   27.771 -66.3805   41.126 -48.6280   37.653   35.893   17.850   36.440   17.929 -0.5465736 25.29992 
1 1 1   14    1    3 o   59.798   19.276   38.654   36.776   67.755   77.917   30.312   41.715   64.473   30.056   55.122   24.144 9.350197 38.55284 
1 1 1   14    1    4 o   36.090   12.790 -76.4312   32.416 -82.1953   47.907 -71.5635   44.024   36.396   18.272   35.784   17.900 0.6115341 25.57919 
1 1 1   14    1    5 o   49.815   17.173 -34.1838   45.831   31.838   65.880 -96.0988   63.798   57.839   27.181   41.791   20.996 16.04824 34.34534 
1 1 1   14    1    6 o   67.535   20.027   79.476   40.047  128.303   57.598   33.785   55.718   80.574   30.962   54.497   25.409 26.07696 40.05344 
1 1 1   14    1    7 o   98.250   21.765  139.581   41.913  238.247   67.650   78.114   53.395  125.760   32.521   70.741   28.936 55.01902 43.53053 
1 1 1   14    2    0 o   61.087   15.406   26.048   26.423 -43.6747   38.329   89.190   36.476   37.565   18.402   84.609   24.712 -47.04488 30.81102 
1 1 1   14    2    1 o   52.104   18.009 -32.1465   38.071   71.714   79.525 -63.0263   43.362   66.726   30.850   37.482   18.588 29.24414 36.01736 
1 1 1   14    2    2 o   51.140   16.351   12.630   28.964   31.417   44.868  -0.7915   37.925   56.463   24.877   45.817   21.226 10.64600 32.70172 
1 1 1   14    2    3 o   63.130   18.413   49.399   31.359   88.122   48.908   22.365   40.865   74.194   28.526   52.067   23.291 22.12688 36.82648 
1 1 1   14    2    4 f   58.339   18.645   43.308   35.887   64.921   64.534   33.632   43.179   61.994   28.342   54.684   24.232 7.310478 37.28938 
1 1 1   14    2    6 o   67.666   20.734   20.102   45.623 -81.2487   55.746  225.670   79.393   39.245   19.704   96.088   36.487 -56.84262 41.46721 
1 1 1   14    2    7 o   48.296   16.554 -19.1564   40.594 -19.1751   60.066 -19.1407   55.076   48.972   23.778   47.620   23.037 1.351673 33.10738 
1 1 1   14    3    0 o   61.248   24.246   44.954   36.187   0.0000   0.0000   44.954   36.187  ?   ?    61.248   24.246      ?      ? 
1 1 1   14    3    1 o   58.786   17.498   37.716   33.417 -73.3026   80.190   61.047   36.761   48.919   24.424   68.653   25.065 -19.73388 34.99659 
1 1 1   14    3    2 o   47.938   16.550 -13.1367   33.847 -26.0303   83.453 -10.5981   37.029   53.093   26.230   42.783   20.189 10.31031 33.09994 
1 1 1   14    3    3 o   43.064   14.831 -27.5824   33.771 -17.4454   47.850 -37.6437   47.671   44.604   21.553   41.523   20.378 3.081024 29.66142 
1 1 1   14    3    4 o   48.595   23.783 -24.7179   63.565 -24.7179   63.565   0.0000   0.0000   48.595   23.783  ?   ?       ?      ? 
1 1 1   14    3    5 o   45.539   21.790  -9.0429   46.214   0.0000   0.0000  -9.0429   46.214  ?   ?    45.539   21.790      ?      ? 
1 1 1   14    3    6 o   42.650   15.049 -80.0007   41.045 -141.0415   56.159 -10.0035   60.139   35.438   18.015   49.862   24.110 -14.42375 30.09709 
1 1 1   14    3    7 o   80.136   21.467  140.059   48.458   63.550   86.446  175.117   58.517   59.856   28.934  100.417   31.721 -40.56062 42.93428 
1 1 1   14    4    0 o   52.148   15.865   17.360   26.764 -17.0360   39.629   46.204   36.290   42.842   20.411   61.453   24.295 -18.61044 31.73076 
1 1 1   14    4    1 o   39.380   19.296 -42.1032   42.211 -42.1032   42.211   0.0000   0.0000   39.380   19.296  ?   ?       ?      ? 
1 1 1   14    4    2 o   43.695   22.164 -128.1774   81.751 -128.1774   81.751   0.0000   0.0000   43.695   22.164  ?   ?       ?      ? 
1 1 1   14    4    3 o   57.832   18.383   41.841   34.928   50.212   63.126   38.147   41.932   59.428   27.480   56.236   24.426 3.192345 36.76656 
1 1 1   14    4    4 o   46.273   16.056 -28.7463   36.736  -6.8167   68.134 -37.7339   43.619   52.057   25.287   40.490   19.792 11.56726 32.11144 
1 1 1   14    4    5 o   51.272   17.020  -7.9885   39.959 -95.8355   57.539   73.843   55.534   38.475   19.407   64.069   27.965 -25.59447 34.03988 
1 1 1   14    4    6 o   53.043   25.230   3.7019   60.065   0.0000   0.0000   3.7019   60.065  ?   ?    53.043   25.230      ?      ? 
1 1 1   14    4    7 o   59.138   18.948   15.517   43.907  155.636   67.244 -88.6142   57.969   79.733   32.527   38.543   19.447 41.19023 37.89683 
1 1 1   14    5    0 o   39.315   18.746 -16.5688   33.580   0.0000   0.0000 -16.5688   33.580  ?   ?    39.315   18.746      ?      ? 
1 1 1   14    5    1 o   50.552   16.158   20.471   28.354   17.942   45.431   22.084   36.288   50.841   23.440   50.263   22.247 0.5788040 32.31641 
1 1 1   14    5    2 o   37.974   18.485 -31.5810   36.923   0.0000   0.0000 -31.5810   36.923  ?   ?    37.974   18.485      ?      ? 
1 1 1   14    5    3 o   67.713   20.483   64.093   36.392  117.451   70.732   44.884   42.440   75.694   32.283   59.731   25.220 15.96310 40.96614 
1 1 1   14    5    4 o   52.930   17.382   22.315   34.346   58.380   57.908   2.7417   42.660   59.765   27.138   46.095   21.727 13.66993 34.76402 
1 1 1   14    5    5 o   41.877   14.502 -56.6631   36.008 -151.9695   60.697  -4.9068   44.729   36.721   18.674   47.032   22.192 -10.31153 29.00360 
1 1 1   14    5    6 o   64.186   19.997   67.937   43.043   18.884   59.130  123.229   62.777   52.347   24.937   76.025   31.268 -23.67829 39.99420 
1 1 1   14    6    0 o   47.721   22.790  -3.9699   50.043  -3.9699   50.043   0.0000   0.0000   47.721   22.790  ?   ?       ?      ? 
1 1 1   14    6    1 o   69.933   19.234   73.425   31.915   67.374   61.393   75.665   37.359   65.033   28.853   74.832   25.441 -9.799110 38.46711 
1 1 1   14    6    3 o   62.102   19.060   55.897   33.846  100.987   59.591   34.425   41.122   70.341   29.802   53.863   23.769 16.47889 38.12011 
1 1 1   14    6    4 o   47.593   16.170 -16.4876   34.672   18.231   57.230 -36.6204   43.581   54.392   25.488   40.795   19.907 13.59708 32.34041 
1 1 1   14    6    5 o   45.090   15.585 -26.1826   37.372 -35.1502   61.706 -20.9876   46.965   46.314   22.819   43.865   21.234 2.448185 31.16992 
1 1 1   14    7    0 o   57.157   18.107   21.927   30.431   95.677   60.591  -2.9505   35.191   71.183   30.099   43.131   20.138 28.05191 36.21453 
1 1 1   14    7    1 o   60.140   24.358   50.854   37.389   0.0000   0.0000   50.854   37.389  ?   ?    60.140   24.358      ?      ? 
1 1 1   14    7    2 o   42.846   15.179 -38.1033   34.210 -78.0128   88.195 -31.0351   37.116   47.777   24.090   37.915   18.473 9.861935 30.35770 
1 1 1   14    7    3 o   37.368   13.291 -74.8186   31.693 -90.5832   59.806 -68.6630   37.371   41.282   20.681   33.455   16.698 7.826447 26.58110 
1 1 1   14    7    4 o   77.779   31.931  129.902   65.321  129.902   65.321   0.0000   0.0000   77.779   31.931  ?   ?       ?      ? 
1 1 1   14    8    0 o   69.352   17.350   63.381   31.073   0.0720   48.193  108.423   40.650   48.583   22.958   90.121   26.021 -41.53821 34.70088 
1 1 1   14    8    1 o   76.460   19.867   80.220   30.795  109.029   56.106   67.799   36.840   81.050   30.697   71.869   25.227 9.181656 39.73308 
1 1 1   14    8    2 o   45.341   15.377 -12.7093   31.835 -35.6505   58.427  -3.0228   37.965   46.059   22.596   44.622   20.862 1.437000 30.75349 
1 1 1   14    8    3 o  120.501   33.886  266.882   69.846  266.882   69.846   0.0000   0.0000  120.501   33.886  ?   ?       ?      ? 
1 1 1   14    9    0 o   62.137   17.065   56.114   30.077   0.9594   51.333   84.946   37.115   47.671   22.851   76.604   25.350 -28.93290 34.12907 
1 1 1   14    9    1 o   32.471   16.243 -61.3618   36.251   0.0000   0.0000 -61.3618   36.251  ?   ?    32.471   16.243      ?      ? 
1 1 1   15    0    0 o   35.502   17.177  -6.7383   44.797  -6.7383   44.797  -6.7383   44.797   35.502   24.292   35.502   24.292 0.000000 0.000000 
1 1 1   15    0    2 o   47.842   21.270   44.714   49.538   44.714   49.538   44.714   49.538   47.842   30.080   47.842   30.080 -0.000000 0.000000 
1 1 1   15    1    0 o   70.832   18.965   67.329   34.003  112.043   47.920   21.986   48.256   87.426   28.799   54.238   24.684 33.18835 37.92979 
1 1 1   15    1    1 o   50.001   16.452   11.872   32.804   7.7133   46.766   15.900   46.027   49.181   23.044   50.821   23.487 -1.639977 32.90409 
1 1 1   15    1    2 o   51.329   23.827   25.820   48.141   0.0000   0.0000   25.820   48.141  ?   ?    51.329   23.827      ?      ? 
1 1 1   15    2    0 o   51.597   16.531  -1.2412   33.572   60.075   47.189 -64.0801   47.771   64.386   26.850   38.808   19.290 25.57807 33.06109 
1 1 1   15    2    1 o   63.213   19.197   61.868   36.506   30.667   48.851  101.329   54.939   53.545   24.546   72.880   29.523 -19.33488 38.39432 
1 1 1   15    2    2 o   60.282   26.179   61.972   48.148   0.0000   0.0000   61.972   48.148  ?   ?    60.282   26.179      ?      ? 
1 1 1   15    3    0 o   78.592   28.926  106.928   49.101  106.928   49.101   0.0000   0.0000   78.592   28.926  ?   ?       ?      ? 
1 1 1   15    3    1 o   43.960   15.098 -15.1217   34.404   0.9673   48.763 -31.0688   48.548   46.421   22.257   41.499   20.406 4.922607 30.19615 
1 1 1   15    4    0 o   52.405   16.378   19.974   32.236 -46.6790   48.671   72.060   43.025   39.496   19.604   65.313   26.243 -25.81655 32.75690 
#END OF REFLECTIONS
