data_r5a3csf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a3c 
_cell.length_a      33.8800 
_cell.length_b      41.4800 
_cell.length_c      51.2600 
_cell.angle_alpha   99.5500 
_cell.angle_beta    93.6100 
_cell.angle_gamma   92.9800 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97625 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.030 
_diffrn_reflns.pdbx_d_res_low    40.823 
_diffrn_reflns.limit_h_max       16 
_diffrn_reflns.limit_h_min       -16 
_diffrn_reflns.limit_k_max       20 
_diffrn_reflns.limit_k_min       -20 
_diffrn_reflns.limit_l_max       25 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            17229 
_diffrn_reflns.pdbx_number_obs   17229 
# 
_entry.id   5a3c 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a3c 
_symmetry.space_group_name_H-M   'P 1' 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   'X,  Y,  Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -16   -4    1 o   25.128   11.031   7.4498   85.024 -12.3567   99.978   59.207  161.615   25.584   11.546   34.266   15.120 -8.682455 19.02405 
1 1 1  -16   -4    2 o   31.479   11.941   83.833   82.554   67.165   94.811  136.087  167.873   30.673   12.437   38.724   16.207 -8.050793 20.42904 
1 1 1  -16   -4    3 o   31.649   10.264   91.809   59.225 -28.9570   89.000  187.790   79.344   23.349   10.676   44.135   11.240 -20.78589 15.50255 
1 1 1  -16   -4    4 o   38.817   9.5326  139.530   58.589  -2.4526   88.769  249.125   77.990   24.904   11.086   52.073   9.7480 -27.16932 14.76219 
1 1 1  -16   -4    5 o   28.676   9.1735   73.595   47.429   59.142   82.835   80.644   57.851   29.030   11.676   29.989   10.157 -0.9589672 15.47599 
1 1 1  -16   -4    6 f   24.087   10.082   25.258   64.972   30.599   76.759   11.763  122.016   25.910   10.908   28.974   12.940 -3.063480 16.92402 
1 1 1  -16   -3    1 f   30.019   11.929   65.508   85.393   70.433   99.903   52.150  164.522   31.464   12.764   34.426   15.220 -2.962673 19.86328 
1 1 1  -16   -3    2 o   31.539   11.845   83.420   80.765   92.838   94.646   58.190  154.909   33.177   12.738   34.253   14.967 -1.076115 19.65358 
1 1 1  -16   -3    3 f   23.375   10.235   2.6271   72.756   14.283   82.717 -37.2165  152.930   25.512   11.044   29.683   13.724 -4.170753 17.61621 
1 1 1  -16   -3    4 o   41.707   11.472  167.815   78.699   84.058   85.787  612.796  197.734   31.810   12.147   74.135   17.074 -42.32462 20.95453 
1 1 1  -16   -3    5 o   77.852   8.7108  536.280  106.312   0.0000   0.0000  536.280  106.312  ?   ?    77.852   8.7108 0.000000 8.710773 
1 1 1  -16   -3    6 o   39.093   8.1646  136.940   49.268   28.429   76.945  212.342   64.140   25.782   10.891   48.680   8.5739 -22.89773 13.86091 
1 1 1  -16   -3    7 o   35.646   8.2572  114.873   46.025   38.509   78.492  154.888   56.818   26.723   11.124   41.178   8.9097 -14.45446 14.25250 
1 1 1  -16   -2    1 o   30.428   11.905   69.046   83.873   25.583  104.429  148.037  140.782   28.734   12.424   39.604   15.444 -10.86940 19.82096 
1 1 1  -16   -2    2 o   34.066   11.872  105.007   79.201   21.348   94.083  308.512  146.738   27.438   11.828   53.420   15.980 -25.98287 19.88160 
1 1 1  -16   -2    3 o   39.887   11.153  150.417   73.725   93.814   88.143  282.254  134.518   33.161   12.390   51.648   15.266 -18.48677 19.66135 
1 1 1  -16   -2    4 o   48.603   8.5660  209.415   63.980   9.2838   81.612  528.536  103.057   25.089   10.915   77.810   8.4390 -52.72124 13.79718 
1 1 1  -16   -2    5 o   21.284   8.1580   29.863   38.783   14.755   75.479   35.282   45.207   24.674   10.616   22.887   8.7995 1.786627 13.78842 
1 1 1  -16   -2    6 o   54.099   7.2766  253.275   61.197   59.483   81.572  502.764   92.555   29.042   11.620   76.127   7.7296 -47.08556 13.95599 
1 1 1  -16   -2    7 o   30.319   8.8717   83.740   45.633   26.177   78.179  113.487   56.200   25.673   10.918   34.842   9.7361 -9.169209 14.62831 
1 1 1  -16   -2    8 o   22.566   7.8608   41.579   34.719 -67.3685   67.069   81.462   40.580   17.914   8.5304   29.977   8.2344 -12.06252 11.85628 
1 1 1  -16   -1    1 o   31.722   11.969   81.772   82.659   13.373  110.889  167.303  124.001   28.688   12.596   41.158   14.807 -12.47000 19.44012 
1 1 1  -16   -1    2 o   97.616   12.534  900.740  190.640   0.0000   0.0000  900.740  190.640  ?   ?    97.616   12.534 0.000000 12.53364 
1 1 1  -16   -1    3 o   32.124   10.567   92.385   62.688   43.761   80.535  167.141   99.857   27.888   11.404   41.288   13.322 -13.40035 17.53590 
1 1 1  -16   -1    4 o   44.324   8.1868  173.060   55.746 -15.0638   78.436  365.083   79.245   23.015   10.320   65.031   7.7952 -42.01553 12.93309 
1 1 1  -16   -1    5 o   37.485   7.6144  123.540   43.972 -10.9910   74.529  195.378   54.461   22.674   10.121   47.468   7.4375 -24.79386 12.55975 
1 1 1  -16   -1    6 o   63.844   8.2125  357.617   81.691  191.773   87.275  1530.71  232.117   44.198   12.049  127.714   11.519 -83.51635 16.66915 
1 1 1  -16   -1    7 o   36.820   6.6982  117.822   37.889   78.221   82.333  128.461   42.676   30.763   11.862   38.229   7.2644 -7.465689 13.90985 
1 1 1  -16   -1    8 o   73.094   6.0873  452.094   70.325   0.0000   0.0000  452.094   70.325  ?   ?    73.094   6.0873 0.000000 6.087323 
1 1 1  -16    0    1 o   61.188   10.172  339.241   95.789  227.542  121.743  520.771  155.201   47.038   14.652   72.650   13.900 -25.61137 20.19652 
1 1 1  -16    0    2 o   58.565   10.603  314.202   95.399  178.441  103.914  1042.19  240.629   42.473   13.577  101.331   15.370 -58.85788 20.50852 
1 1 1  -16    0    3 o   63.614   9.3013  359.429   91.588  253.231   96.566  1310.46  288.978   51.497   11.982  111.476   16.772 -59.97889 20.61227 
1 1 1  -16    0    4 f   21.145   9.5540 -21.3885   68.703 -21.3885   68.703   0.0000   0.0000   21.145   9.5540  ?   ?  0.000000 9.554016 
1 1 1  -16    0    5 o   40.358   6.9025  140.584   42.836   16.454   73.125  205.432   52.854   24.566   10.506   48.925   6.9700 -24.35874 12.60753 
1 1 1  -16    0    6 o   32.332   9.1962   95.448   49.681   10.853   73.858  165.352   67.139   24.097   10.434   42.088   10.125 -17.99124 14.53853 
1 1 1  -16    0    7 o   42.352   5.5292  151.398   36.460   2.4616   70.646  205.468   42.566   22.872   10.048   49.448   5.4896 -26.57552 11.44975 
1 1 1  -16    0    8 o   48.121   8.9761  211.609   66.360  211.609   66.360   0.0000   0.0000   48.121   8.9761  ?   ?  0.000000 8.976060 
1 1 1  -16    1    1 o   57.205   10.184  297.975   89.520  202.748  129.326  385.578  124.041   44.268   15.185   63.160   12.752 -18.89234 19.82963 
1 1 1  -16    1    2 o   43.983   11.142  182.440   78.259   25.827  107.845  356.638  113.739   29.141   12.613   61.260   12.070 -32.11915 17.45731 
1 1 1  -16    1    3 f   53.333   10.079  259.273   82.597  136.493   89.708  943.013  211.695   37.843   12.649   97.874   13.956 -60.03126 18.83526 
1 1 1  -16    1    4 o   27.301   9.3295   63.182   48.810   31.729   71.103   91.212   67.123   25.694   10.633   31.981   10.941 -6.287214 15.25624 
1 1 1  -16    1    5 o   40.154   8.7822  145.389   54.681   30.518   67.080  372.897   94.403   25.023   10.339   64.400   9.4735 -39.37640 14.02305 
1 1 1  -16    1    6 o   12.419   5.2169   2.6583   17.496   9.4220   60.796   2.0476   18.268   22.144   9.5273   12.555   5.3053 9.589661 10.90482 
1 1 1  -16    2    1 o   71.364   10.539  466.101  116.355  242.419  147.727  831.640  188.847   47.123   16.226   92.554   13.163 -45.43127 20.89391 
1 1 1  -16    2    2 o   55.275   10.767  283.708   91.515   76.604  116.881  611.820  147.117   33.228   13.680   80.684   11.779 -47.45572 18.05223 
1 1 1  -16    2    3 o   55.848   9.0036  277.991   77.476  131.534   96.220  548.004  130.648   37.178   13.079   77.041   10.939 -39.86299 17.05041 
1 1 1  -16    2    4 o   31.545   8.4046   89.438   43.050   51.289   71.249  111.373   54.027   27.508   10.907   34.829   9.4740 -7.320494 14.44726 
1 1 1  -16    2    5 o   33.430   5.3659   94.557   27.644   19.437   53.825  121.472   32.218   22.111   9.2089   37.935   5.4838 -15.82421 10.71802 
1 1 1  -16    3    1 o   37.805   10.722  135.177   67.639   91.212  149.075  146.573   75.901   35.667   15.118   39.033   11.447 -3.365616 18.96320 
1 1 1  -16    3    2 o   53.027   15.877  310.625  144.797  310.625  144.797   0.0000   0.0000   53.027   15.877  ?   ?  0.000000 15.87705 
1 1 1  -16    3    3 o   49.777   8.0057  218.125   61.407  156.491  108.340  247.297   74.536   39.440   13.877   52.269   9.2802 -12.82956 16.69451 
1 1 1  -16    3    4 f   65.474   8.3910  378.831   85.613   0.0000   0.0000  378.831   85.613  ?   ?    65.474   8.3910 0.000000 8.390994 
1 1 1  -16    3    5 o   18.976   7.7056   16.988   36.450   16.988   36.450   0.0000   0.0000   18.976   7.7056  ?   ?  0.000000 7.705564 
1 1 1  -16    4    1 o   54.404   8.7552  265.915   73.396  267.621  155.504  265.426   83.253   47.679   16.635   53.362   10.152 -5.683540 19.48794 
1 1 1  -16    4    2 o   73.064   15.381  576.376  173.582  576.376  173.582   0.0000   0.0000   73.064   15.381  ?   ?  0.000000 15.38113 
1 1 1  -16    4    3 o   29.665   8.4713   79.889   42.070   68.685   77.166   84.627   50.185   29.390   11.441   30.370   9.3988 -0.9803104 14.80692 
1 1 1  -16    4    4 o   42.997   7.9243  165.213   52.343   22.136   81.596  265.263   68.232   25.549   11.015   54.616   8.0762 -29.06623 13.65822 
1 1 1  -16    5    1 o   26.582   9.6433   60.007   52.740  134.786  118.284   41.452   58.920   36.424   14.169   24.795   9.8910 11.62852 17.28020 
1 1 1  -16    5    2 o   35.579   13.952  125.681  115.389  125.681  115.389   0.0000   0.0000   35.579   13.952  ?   ?  0.000000 13.95201 
1 1 1  -16    5    3 o   17.533   7.2851   11.043   33.573   25.541   62.789   5.2386   39.729   23.526   9.8826   18.011   7.7240 5.514593 12.54300 
1 1 1  -16    5    4 o   27.288   6.8665   66.536   29.862   22.411   42.721  108.690   41.757   20.502   8.3357   34.595   7.7587 -14.09254 11.38778 
1 1 1  -16    6    1 o   26.987   8.9203   66.615   44.651   46.224   62.671   87.635   63.631   25.369   10.173   30.314   10.637 -4.944300 14.71866 
1 1 1  -16    6    2 o   27.965   11.523   57.377   83.011   57.377   83.011   0.0000   0.0000   27.965   11.523  ?   ?  0.000000 11.52285 
1 1 1  -16    6    3 o   37.985   7.4306  130.122   43.407   61.230   50.227  333.388   86.275   26.320   9.4287   59.550   9.3946 -33.23045 13.31008 
1 1 1  -16    6    4 o   49.563   6.9532  216.695   53.456  133.079   62.164  454.028  104.730   36.659   10.238   69.158   9.7660 -32.49923 14.14907 
1 1 1  -15   -7    1 o   28.489   12.013   37.328   93.351   18.828  111.922   79.620  169.220   28.987   12.693   36.399   15.777 -7.411827 20.24852 
1 1 1  -15   -7    2 o   43.412   13.353  187.461  101.468  148.606  116.564  308.999  206.157   39.288   14.324   50.811   18.956 -11.52347 23.75893 
1 1 1  -15   -7    3 o   76.983   9.8724  531.142  118.429   0.0000   0.0000  531.142  118.429  ?   ?    76.983   9.8724 0.000000 9.872423 
1 1 1  -15   -7    4 o   29.363   10.302   73.275   59.689 -49.2643  103.889  133.656   72.927   24.419   11.298   37.674   11.265 -13.25427 15.95451 
1 1 1  -15   -7    5 o   20.707   8.9218   4.6848   53.470  137.469  107.310 -39.1713   61.671   37.991   13.760   18.763   8.6894 19.22861 16.27364 
1 1 1  -15   -7    6 o   47.410   9.3873  203.837   68.476   52.996  100.461  334.732   93.583   30.202   12.580   60.596   10.034 -30.39339 16.09131 
1 1 1  -15   -7    7 o   39.329   10.803  146.904   69.850 -12.9095   95.925  327.293  101.913   25.202   11.347   58.822   11.273 -33.61986 15.99471 
1 1 1  -15   -7    8 o   40.640   9.6368  152.842   61.519   41.574   91.987  242.880   82.747   28.405   11.948   50.898   10.540 -22.49326 15.93260 
1 1 1  -15   -6    1 o   39.406   17.754   48.004  235.263   0.0000   0.0000   48.004  235.263  ?   ?    39.406   17.754 0.000000 17.75396 
1 1 1  -15   -6    2 o   29.090   12.236   35.097   96.444   9.5521  103.202  211.202  270.969   28.015   12.230   47.346   20.235 -19.33086 23.64328 
1 1 1  -15   -6    3 o   41.160   11.027  156.376   73.853   0.0000   0.0000  156.376   73.853  ?   ?    41.160   11.027 0.000000 11.02707 
1 1 1  -15   -6    4 o   35.062   10.055  111.010   59.154   4.4175  101.713  165.488   72.715   27.506   12.071   42.434   10.735 -14.92827 16.15384 
1 1 1  -15   -6    5 o   42.271   9.2309  159.673   60.494   62.475  103.829  209.623   74.432   31.797   12.969   48.184   10.012 -16.38682 16.38390 
1 1 1  -15   -6    6 o   45.576   10.152  189.424   71.909   2.3762   99.621  392.895  103.902   26.982   11.890   66.137   10.176 -39.15545 15.64983 
1 1 1  -15   -6    7 o   47.455   9.8397  204.741   72.034   12.113  107.631  361.027   96.947   28.296   12.417   63.334   9.9229 -35.03797 15.89483 
1 1 1  -15   -6    8 o   54.788   8.2428  263.667   69.800  163.645  115.922  320.558   87.426   40.390   14.339   59.653   9.5075 -19.26346 17.20497 
1 1 1  -15   -6    9 o   36.767   10.257  127.065   62.429 -39.8667   90.189  280.626   86.502   22.923   10.578   55.049   10.228 -32.12593 14.71434 
1 1 1  -15   -5    1 o   30.122   12.483   44.487   98.208 -11.7308  107.266  335.826  244.188   27.293   12.165   54.217   20.544 -26.92426 23.87568 
1 1 1  -15   -5    2 o   44.811   13.690  192.649  106.868  123.242  114.005  695.553  306.876   37.895   14.104   73.883   23.303 -35.98777 27.23858 
1 1 1  -15   -5    3 o   64.378   10.042  366.658   99.750  166.653  109.678  1323.74  239.925   42.008   13.985  119.958   12.734 -77.94948 18.91421 
1 1 1  -15   -5    4 o   33.525   9.7492  100.034   55.259   76.693   97.595  111.048   67.041   32.771   12.837   35.167   10.860 -2.396095 16.81420 
1 1 1  -15   -5    5 o   74.057   8.0075  467.835   93.081  279.733  105.828  1110.59  195.626   54.567   12.436  111.351   11.165 -56.78368 16.71257 
1 1 1  -15   -5    6 o   34.168   9.1402  104.068   50.786   63.418   98.705  118.704   59.228   31.596   12.732   36.267   9.9423 -4.671099 16.15437 
1 1 1  -15   -5    7 o   66.828   9.5282  393.953   98.688  179.579  116.030  954.691  187.656   42.916   14.386  102.212   11.722 -59.29624 18.55705 
1 1 1  -15   -5    8 o   34.268   13.833   85.565  116.724   68.027  136.609  132.997  224.664   34.313   14.504   41.840   18.157 -7.526691 23.23870 
1 1 1  -15   -5    9 o   55.201   8.9305  271.147   75.945   0.0000   0.0000  271.147   75.945  ?   ?    55.201   8.9305 0.000000 8.930544 
1 1 1  -15   -5   10 o   35.463   9.4733  116.314   54.602   0.0000   0.0000  116.314   54.602  ?   ?    35.463   9.4733 0.000000 9.473294 
1 1 1  -15   -4    1 o   63.264   13.060  375.203  127.418  236.891  134.279  1625.88  403.785   48.915   15.413  119.890   21.923 -70.97511 26.79914 
1 1 1  -15   -4    3 o   26.792   11.809  -4.3544   98.335 -19.9415  109.224   62.328  225.915   27.168   12.180   40.382   17.844 -13.21392 21.60515 
1 1 1  -15   -4    4 o   54.768   9.9900  265.983   84.053   20.600  102.260  777.046  147.578   28.889   12.391   94.340   9.9579 -65.45120 15.89618 
1 1 1  -15   -4    5 o   41.794   12.812  163.373   93.504  106.821   99.799  569.710  267.511   35.805   13.222   68.855   21.761 -33.05052 25.46291 
1 1 1  -15   -4    6 o   88.861   8.6524  677.573  121.079   0.0000   0.0000  677.573  121.079  ?   ?    88.861   8.6524 0.000000 8.652372 
1 1 1  -15   -4    7 o   21.964   8.5531   28.691   43.134  -4.7785  107.156   35.163   47.120   27.616   12.242   23.383   8.9852 4.232719 15.18558 
1 1 1  -15   -4    8 o   85.630   7.6991  623.520  104.032  362.897  157.614  824.713  138.483   58.884   16.250   97.490   9.0075 -38.60643 18.57978 
1 1 1  -15   -4    9 o   78.293   8.3587  530.694  102.769  223.234  160.718  743.365  133.667   45.977   16.810   92.015   9.2320 -46.03765 19.17860 
1 1 1  -15   -4   10 o   25.547   8.6721   54.886   42.170  127.063  114.821   43.632   45.338   37.017   14.073   24.075   8.9076 12.94196 16.65514 
1 1 1  -15   -4   11 o   21.931   8.2426   34.569   39.121  -0.2716   78.604   46.041   45.105   23.751   10.509   24.268   8.9005 -0.5172348 13.77161 
1 1 1  -15   -3    1 o   46.304   17.231  204.211  170.131  204.211  170.131   0.0000   0.0000   46.304   17.231  ?   ?  0.000000 17.23072 
1 1 1  -15   -3    2 o   72.267   12.998  482.877  144.319  271.523  162.495  1272.25  314.034   51.750   17.013  111.558   18.282 -59.80768 24.97341 
1 1 1  -15   -3    3 o   81.179   11.639  591.581  146.397  415.739  157.260  1734.01  400.841   65.128   15.384  127.034   20.479 -61.90585 25.61337 
1 1 1  -15   -3    4 o  106.930   9.3636  984.402  158.093   0.0000   0.0000  984.402  158.093  ?   ?   106.930   9.3636 0.000000 9.363646 
1 1 1  -15   -3    5 o   61.833   8.2546  327.315   79.378  128.689  109.445  547.755  115.299   38.394   13.897   79.583   9.2561 -41.18915 16.69761 
1 1 1  -15   -3    6 o   66.074   7.7737  370.944   80.360  191.936  106.388  608.761  122.625   44.816   13.653   83.797   9.3331 -38.98117 16.53776 
1 1 1  -15   -3    7 o   45.749   8.0744  181.167   56.766   65.247  121.247  213.710   64.241   33.625   13.897   49.619   8.4179 -15.99434 16.24804 
1 1 1  -15   -3    8 o   38.776   8.6134  132.872   51.887   31.957  156.055  145.416   55.018   34.063   14.950   40.543   8.7634 -6.480217 17.32878 
1 1 1  -15   -3    9 o   20.206   8.0295   21.378   38.692   10.780  171.051   21.949   39.722   33.882   15.213   20.456   8.1334 13.42637 17.25061 
1 1 1  -15   -3   10 o   66.954   7.6914  385.931   80.648  313.958  153.652  413.300   94.749   53.509   16.427   68.509   8.8798 -15.00019 18.67348 
1 1 1  -15   -3   11 o   50.022   7.3698  217.597   57.039   97.634   94.009  287.487   71.756   33.351   12.721   57.156   8.0974 -23.80571 15.07929 
1 1 1  -15   -3   12 o   40.817   8.9071  152.659   56.359   0.0000   0.0000  152.659   56.359  ?   ?    40.817   8.9071 0.000000 8.907086 
1 1 1  -15   -2    1 o   31.685   13.328   40.436  114.454   0.0000   0.0000   40.436  114.454  ?   ?    31.685   13.328 0.000000 13.32813 
1 1 1  -15   -2    2 o   81.757   11.068  591.679  140.627  399.398  218.684  727.258  183.630   60.572   19.728   88.871   13.368 -28.29832 23.83070 
1 1 1  -15   -2    3 o   28.216   12.186   11.593  100.245   0.0000   0.0000   11.593  100.245  ?   ?    28.216   12.186 0.000000 12.18633 
1 1 1  -15   -2    4 o   51.081   9.1489  227.533   71.804  -1.6381  162.041  283.526   80.097   33.516   14.944   57.182   9.0859 -23.66604 17.48958 
1 1 1  -15   -2    5 o   54.697   7.4940  253.648   63.660   14.592  127.891  332.391   73.400   31.211   13.620   62.732   7.4834 -31.52107 15.54022 
1 1 1  -15   -2    6 o   50.050   14.889  246.484  127.647  246.484  127.647   0.0000   0.0000   50.050   14.889  ?   ?  0.000000 14.88948 
1 1 1  -15   -2    7 o   25.832   8.5516   55.205   41.030   86.334  130.428   51.786   43.224   35.791   14.560   25.434   8.7759 10.35709 17.00005 
1 1 1  -15   -2    8 o   84.940   6.2076  599.333   83.519  586.213  197.533  602.189   92.162   75.242   16.875   84.764   6.8760 -9.522079 18.22241 
1 1 1  -15   -2    9 f   85.862   7.8985  629.511  106.958  237.054  166.552  904.959  139.532   47.487   17.151  102.432   8.6205 -54.94400 19.19529 
1 1 1  -15   -2   10 o   30.931   11.914   73.349   82.987   72.669  131.539   73.799  106.960   34.170   14.327   32.630   13.217 1.539928 19.49220 
1 1 1  -15   -2   11 o   46.718   6.8527  187.822   49.546   0.0000   0.0000  187.822   49.546  ?   ?    46.718   6.8527 0.000000 6.852741 
1 1 1  -15   -1    1 o   93.534   9.8529  756.030  144.784  680.595  270.113  786.440  171.503   78.257   21.141   93.994   11.692 -15.73744 24.15852 
1 1 1  -15   -1    2 o  141.689   11.035  1757.18  247.430  1472.24  298.509  2382.73  442.300  124.714   15.329  153.859   18.387 -29.14565 23.93892 
1 1 1  -15   -1    3 o   77.806   10.145  527.485  122.908  316.316  223.067  619.543  147.282   54.785   19.839   83.563   11.343 -28.77813 22.85277 
1 1 1  -15   -1    4 o   20.656   8.0017   24.699   37.599 -61.8568  179.409   28.675   38.453   32.516   14.974   21.381   8.1403 11.13570 17.04390 
1 1 1  -15   -1    5 f   55.553   8.2244  264.385   70.674  161.613  151.640  292.903   79.880   42.730   16.190   58.206   8.8857 -15.47591 18.46801 
1 1 1  -15   -1    6 o   32.121   7.8069   89.832   39.606  -7.7286  126.974  100.347   41.686   29.785   13.259   33.953   7.8536 -4.168304 15.41010 
1 1 1  -15   -1    7 o   51.735   9.3324  235.765   74.176  118.852  143.252  278.595   86.705   38.814   15.442   55.923   10.092 -17.10860 18.44705 
1 1 1  -15   -1    8 o  114.850   7.3830  1110.52  134.531   0.0000   0.0000  1110.52  134.531  ?   ?   114.850   7.3830 0.000000 7.382996 
1 1 1  -15   -1    9 o   75.079   5.5291  465.868   65.746  342.818  138.181  501.877   74.750   58.297   14.826   77.660   6.0832 -19.36241 16.02577 
1 1 1  -15   -1   10 o  110.178   10.683  1096.66  185.374   0.0000   0.0000  1096.66  185.374  ?   ?   110.178   10.683 0.000000 10.68259 
1 1 1  -15    0    1 o   56.318   11.058  283.683   95.790  133.322  224.783  317.047  105.886   44.279   18.655   59.309   11.609 -15.02941 21.97199 
1 1 1  -15    0    2 o  129.781   11.218  1478.88  229.927  1171.45  274.242  2206.32  421.853  110.422   16.040  148.435   18.199 -38.01353 24.25891 
1 1 1  -15    0    3 o  106.049   10.732  983.028  179.034  684.416  235.130  1395.01  276.180   81.558   18.500  122.431   14.419 -40.87279 23.45562 
1 1 1  -15    0    4 o   63.530   19.080  432.485  208.866  432.485  208.866   0.0000   0.0000   63.530   19.080  ?   ?  0.000000 19.07952 
1 1 1  -15    0    5 o   58.842   5.9717  286.911   55.271  129.908  154.205  310.053   59.204   40.504   16.050   61.121   6.1567 -20.61707 17.19075 
1 1 1  -15    0    6 f  103.612   6.9204  895.310  113.711   0.0000   0.0000  895.310  113.711  ?   ?   103.612   6.9204 0.000000 6.920446 
1 1 1  -15    0    7 o  115.032   7.4351  1113.08  135.687  830.827  154.406  2070.08  284.316   97.205   10.107  151.251   11.881 -54.04663 15.59795 
1 1 1  -15    0    8 o   74.647   11.677  510.284  134.479  510.284  134.479   0.0000   0.0000   74.647   11.677  ?   ?  0.000000 11.67743 
1 1 1  -15    1    1 o   62.223   9.9237  338.526   95.181  211.284  205.443  373.303  107.404   47.836   18.656   64.934   10.746 -17.09888 21.52928 
1 1 1  -15    1    2 o   39.330   11.062  139.339   72.303  124.543  208.106  141.371   77.107   42.989   18.022   39.542   11.521 3.446327 21.38980 
1 1 1  -15    1    3 o   33.339   15.488 -83.7330  198.209 -83.7330  198.209   0.0000   0.0000   33.339   15.488  ?   ?  0.000000 15.48818 
1 1 1  -15    1    4 o  112.886   10.013  1105.28  178.421  858.467  212.592  1693.36  328.151   95.486   14.407  132.466   15.846 -36.97957 21.41572 
1 1 1  -15    1    5 o  110.490   7.1298  1019.36  124.980   0.0000   0.0000  1019.36  124.980  ?   ?   110.490   7.1298 0.000000 7.129788 
1 1 1  -15    1    6 o   56.428   5.0928  261.795   45.343  141.533  113.940  284.424   49.425   39.608   14.200   58.751   5.3324 -19.14364 15.16799 
1 1 1  -15    2    1 o   64.445   9.7639  362.679   97.221  151.045  185.514  442.810  114.152   43.299   17.453   70.932   10.398 -27.63267 20.31587 
1 1 1  -15    2    2 o  146.680   10.464  1874.38  243.210  1619.38  269.322  3001.38  566.200  133.559   12.799  164.203   22.186 -30.64403 25.61367 
1 1 1  -15    2    3 o  129.132   8.5796  1415.34  175.707  1858.39  387.546  1300.71  197.132  134.547   18.552  122.265   10.202 12.28224 21.17184 
1 1 1  -15    2    4 o   99.744   9.8796  865.718  155.110  649.134  173.743  1716.12  344.276   83.340   13.535  131.346   16.820 -48.00607 21.58902 
1 1 1  -15    2    5 o   75.117   5.4930  464.422   65.357  297.456  116.820  540.496   78.853   55.878   13.299   80.746   6.1692 -24.86792 14.66050 
1 1 1  -15    3    1 o   50.044   9.3494  220.285   71.884  180.636  182.747  227.542   78.187   44.673   17.546   50.538   10.053 -5.864807 20.22165 
1 1 1  -15    3    2 o   98.309   15.711  944.639  238.057  944.639  238.057   0.0000   0.0000   98.309   15.711  ?   ?  0.000000 15.71074 
1 1 1  -15    3    3 o   98.067   8.7319  824.000  135.156  643.037  183.749  1037.31  199.499   81.726   14.634  107.118   11.876 -25.39217 18.84646 
1 1 1  -15    3    4 o  112.646   10.696  1125.11  189.870   0.0000   0.0000  1125.11  189.870  ?   ?   112.646   10.696 0.000000 10.69580 
1 1 1  -15    3    5 o   31.581   10.352   86.922   60.175   86.922   60.175   0.0000   0.0000   31.581   10.352  ?   ?  0.000000 10.35162 
1 1 1  -15    4    1 o  110.282   8.7591  1045.65  152.805  947.078  232.825  1120.23  202.527   98.063   15.392  111.263   11.582 -13.19982 19.26281 
1 1 1  -15    4    2 o   80.339   8.7876  557.696  110.770  360.540  176.881  684.904  142.080   57.777   17.604   87.875   10.334 -30.09783 20.41348 
1 1 1  -15    4    3 f   92.680   7.6911  728.578  112.667  595.365  133.074  1065.77  211.718   81.712   10.450  107.168   12.628 -25.45587 16.39112 
1 1 1  -15    4    4 o   66.069   6.9294  368.216   71.935  261.044   92.462  532.558  114.498   53.182   11.251   77.927   9.4017 -24.74499 14.66234 
1 1 1  -15    5    1 o   21.023   8.5967   18.665   45.769   24.218  130.955   17.893   48.850   31.379   13.735   21.429   8.8357 9.949417 16.33160 
1 1 1  -15    5    2 o   60.124   7.4897  309.185   70.269  249.273  121.248  339.485   86.225   49.671   14.440   62.186   8.9510 -12.51554 16.98952 
1 1 1  -15    5    3 o   50.594   7.0038  218.289   55.004  266.773  115.955  204.211   62.481   51.776   13.793   48.235   8.4280 3.540348 16.16414 
1 1 1  -15    5    4 o   17.890   6.7706   20.445   26.502   11.208   82.109   21.519   28.000   25.446   11.009   18.349   6.9558 7.096668 13.02264 
1 1 1  -15    6    1 o   40.740   8.7123  148.531   54.900   71.530   88.527  196.651   69.982   31.020   12.203   46.460   9.7543 -15.44000 15.62217 
1 1 1  -15    6    2 o   64.030   6.7302  347.467   67.707  345.483  107.998  348.752   86.907   60.578   11.600   62.809   8.9260 -2.231873 14.63649 
1 1 1  -15    6    3 o   61.770   7.7379  329.759   74.565  200.543   94.462  543.370  121.454   45.181   12.622   77.616   10.046 -32.43475 16.13173 
1 1 1  -15    6    4 o   69.296   9.5825  430.926  103.081  295.179  109.986  1411.27  295.571   54.767   12.818  115.020   16.591 -60.25378 20.96536 
1 1 1  -15    7    1 o   22.356   8.5865   33.766   43.019  -3.9575   72.235   54.500   53.551   22.738   10.067   26.250   9.6871 -3.512196 13.97085 
1 1 1  -15    7    2 o   53.169   11.984  275.262   99.202  275.262   99.202   0.0000   0.0000   53.169   11.984  ?   ?  0.000000 11.98431 
1 1 1  -15    7    3 o   33.485   8.2698  101.095   43.907   58.407   72.033  126.331   55.385   28.165   11.029   37.000   9.3737 -8.835051 14.47462 
1 1 1  -15    7    4 o   49.511   9.1944  222.982   69.936  103.813   77.579  739.940  161.581   33.407   11.744   87.871   11.829 -54.46337 16.66897 
1 1 1  -15    8    1 o   81.485   7.5563  578.720   97.092  467.959  106.244  1139.74  239.113   71.459   9.5612  103.316   14.944 -31.85757 17.74107 
1 1 1  -15    8    2 o   84.243   7.9300  624.648  105.301  514.335  111.347  1558.41  323.955   74.874   9.5403  113.304   18.569 -38.42970 20.87638 
1 1 1  -15    8    3 f   53.158   6.6435  244.142   55.099  207.158   73.664  291.115   83.017   46.587   10.196   55.912   9.6579 -9.325321 14.04431 
1 1 1  -15    8    4 o   22.829   7.7823   44.200   33.962   12.013   46.296   81.701   49.972   19.877   8.4250   29.607   9.4104 -9.729948 12.63077 
1 1 1  -15    8    5 o   28.425   9.9995   74.352   56.248   74.352   56.248   0.0000   0.0000   28.425   9.9995  ?   ?  0.000000 9.999498 
1 1 1  -15    8    6 o   20.020   7.5535   29.437   32.921   29.437   32.921   0.0000   0.0000   20.020   7.5535  ?   ?  0.000000 7.553458 
1 1 1  -15    9    1 o   58.899   7.1037  306.479   65.389  234.074   78.409  471.832  118.491   48.772   10.397   68.789   11.184 -20.01698 15.26991 
1 1 1  -15    9    2 o   24.419   8.6591   51.806   42.260   29.726   57.195   78.351   62.713   22.975   9.5243   28.933   10.513 -5.958063 14.18550 
1 1 1  -15    9    3 o   94.618   11.754  914.560  173.567  914.560  173.567   0.0000   0.0000   94.618   11.754  ?   ?  0.000000 11.75396 
1 1 1  -15    9    4 o   38.373   7.6539  134.757   45.203   79.363   52.544  292.497   88.668   28.796   9.6806   54.140   10.647 -25.34369 14.39033 
1 1 1  -14  -10    1 o   37.071   14.453  124.787  123.272  124.787  123.272   0.0000   0.0000   37.071   14.453  ?   ?  0.000000 14.45285 
1 1 1  -14  -10    2 o   23.735   9.7752   26.510   59.706   40.842  111.487   20.746   70.699   30.243   12.953   24.597   10.418 5.645950 16.62280 
1 1 1  -14  -10    3 o   29.802   10.606   75.975   63.451 -25.2500  112.131  123.656   76.958   26.439   12.048   36.151   11.698 -9.711662 16.79284 
1 1 1  -14  -10    4 o   35.792   11.228  120.614   71.346   36.550  111.620  178.685   92.771   29.966   12.901   42.480   12.706 -12.51379 18.10747 
1 1 1  -14  -10    5 o   28.372   11.630   48.024   84.013   47.492  107.502   48.858  134.656   30.336   12.847   32.444   14.068 -2.107868 19.05136 
1 1 1  -14  -10    6 o   35.063   10.617  115.047   64.482 -33.2981  103.143  210.226   82.618   24.953   11.440   46.965   11.188 -22.01255 16.00182 
1 1 1  -14   -9    1 o   33.982   11.009  104.115   68.145   9.7797  116.517  153.158   84.012   29.249   12.875   40.242   12.104 -10.99367 17.67131 
1 1 1  -14   -9    2 o   30.898   13.148   39.119  113.514   39.119  113.514   0.0000   0.0000   30.898   13.148  ?   ?  0.000000 13.14794 
1 1 1  -14   -9    3 o   56.979   9.0661  285.264   79.635  166.165  117.069  387.836  108.643   41.600   14.438   65.462   10.781 -23.86159 18.01858 
1 1 1  -14   -9    4 o   27.655   10.335   57.190   61.328 -120.1528  110.794  135.531   73.638   22.519   10.788   38.266   11.291 -15.74703 15.61611 
1 1 1  -14   -9    5 o   28.465   12.517   7.3319  109.875   7.3319  109.875   0.0000   0.0000   28.465   12.517  ?   ?  0.000000 12.51728 
1 1 1  -14   -9    6 f   43.445   13.747  186.124  106.732  140.558  124.613  311.601  206.788   39.096   14.708   51.779   19.047 -12.68315 24.06483 
1 1 1  -14   -9    7 o   33.231   15.162  -6.1483  178.294   0.0000   0.0000  -6.1483  178.294  ?   ?    33.231   15.162 0.000000 15.16202 
1 1 1  -14   -9    8 o   65.721   10.063  392.557  102.133   0.0000   0.0000  392.557  102.133  ?   ?    65.721   10.063 0.000000 10.06344 
1 1 1  -14   -9    9 o   49.694   9.9587  227.580   76.186   68.230  104.528  408.164  111.275   31.538   12.955   66.114   10.934 -34.57653 16.95251 
1 1 1  -14   -8    1 f   30.294   12.694   39.199  103.177   20.348  113.237  131.371  250.395   30.000   12.954   44.265   19.189 -14.26567 23.15209 
1 1 1  -14   -8    2 o   53.317   9.4323  249.675   77.280   68.832  114.036  403.263  105.092   33.507   13.621   67.685   10.039 -34.17776 16.92024 
1 1 1  -14   -8    3 o   28.808   12.261   24.569   98.742   6.7921  106.529  132.997  263.095   28.462   12.425   44.937   19.574 -16.47470 23.18462 
1 1 1  -14   -8    4 o   62.549   10.176  346.176   98.032   0.0000   0.0000  346.176   98.032  ?   ?    62.549   10.176 0.000000 10.17595 
1 1 1  -14   -8    5 o   41.673   10.420  157.137   69.081   34.452  110.403  236.078   88.560   30.647   13.001   50.858   11.218 -20.21115 17.17230 
1 1 1  -14   -8    6 o   66.041   8.1025  372.830   83.559  234.534  123.887  488.253  113.179   48.796   14.703   74.653   9.7369 -25.85632 17.63487 
1 1 1  -14   -8    7 f   76.660   9.7396  516.061  116.402  325.339  145.211  858.923  194.698   56.609   15.588   95.929   13.064 -39.32016 20.33849 
1 1 1  -14   -8    8 o   32.680   10.104   95.228   58.014  266.645  176.928   74.577   61.410   49.808   17.712   29.890   10.452 19.91820 20.56578 
1 1 1  -14   -8    9 o   44.026   16.822  197.464  164.581  197.464  164.581   0.0000   0.0000   44.026   16.822  ?   ?  0.000000 16.82203 
1 1 1  -14   -8   10 o   38.391   9.9412  136.549   61.356  -7.1295  123.263  183.872   70.742   28.485   12.841   44.524   10.183 -16.03926 16.38794 
1 1 1  -14   -8   11 o   20.715   8.6243   15.939   47.183  -8.8367   85.694   26.717   56.522   24.146   10.810   23.234   9.5332 0.9115295 14.41286 
1 1 1  -14   -7    1 o  120.896   20.024  1542.15  372.616   0.0000   0.0000  1542.15  372.616  ?   ?   120.896   20.024 0.000000 20.02416 
1 1 1  -14   -7    2 o   55.909   13.947  296.814  123.963 -21.9901  151.339  946.822  216.097   31.700   14.265  101.232   13.738 -69.53189 19.80455 
1 1 1  -14   -7    3 o   42.278   10.657  160.732   71.841 -49.2399  145.842  228.004   82.551   29.924   13.676   50.534   10.581 -20.60978 17.29168 
1 1 1  -14   -7    4 o   31.431   13.650   17.103  127.183   8.8042  138.256   62.775  324.330   32.015   14.060   45.490   20.637 -13.47540 24.97142 
1 1 1  -14   -7    5 o   40.475   10.461  147.192   68.023   0.4846  139.438  193.010   77.924   31.631   13.996   46.284   10.760 -14.65324 17.65393 
1 1 1  -14   -7    6 o   83.182   9.4452  598.045  123.094  383.546  138.616  1398.09  267.706   63.467   14.063  122.544   13.945 -59.07635 19.80444 
1 1 1  -14   -7    7 o   52.646   9.9964  245.814   80.871   0.0000   0.0000  245.814   80.871  ?   ?    52.646   9.9964 0.000000 9.996377 
1 1 1  -14   -7    8 o   85.974   10.432  653.165  140.122  392.001  172.435  1160.88  240.425   61.331   17.024  111.056   13.876 -49.72482 21.96276 
1 1 1  -14   -7    9 o   78.456   10.607  549.509  129.334  211.609  194.078  819.446  173.465   46.313   18.113   94.965   11.699 -48.65137 21.56278 
1 1 1  -14   -7   10 o   34.851   9.6836  109.755   55.761  201.691  198.307  101.862   58.105   45.111   18.094   33.610   10.056 11.50110 20.70046 
1 1 1  -14   -7   11 o   33.221   9.6026  100.585   53.755  109.585  136.586   98.935   58.473   36.646   14.903   32.922   10.138 3.723946 18.02425 
1 1 1  -14   -7   12 o   47.818   9.6058  210.023   70.721   49.833   95.557  404.032  105.161   29.319   12.246   66.157   10.301 -36.83801 16.00198 
1 1 1  -14   -6    1 o   43.503   17.711  136.856  193.202  112.267  266.980  163.889  279.939   45.695   19.811   48.375   20.618 -2.680035 28.59339 
1 1 1  -14   -6    2 o   41.770   17.702   92.622  204.349 -14.1371  275.676  222.827  304.446   41.601   18.931   51.804   21.762 -10.20314 28.84378 
1 1 1  -14   -6    3 o  141.208   10.301  1712.37  230.412  1195.84  281.916  2751.62  399.881  112.245   16.217  173.191   14.612 -60.94624 21.82883 
1 1 1  -14   -6    4 o   39.486   18.127 -48.3700  260.139 -48.3700  260.139   0.0000   0.0000   39.486   18.127  ?   ?  0.000000 18.12729 
1 1 1  -14   -6    5 o   93.785   10.976  769.146  161.079  402.813  236.508  1086.09  219.989   61.113   20.538  109.985   12.778 -48.87199 24.18896 
1 1 1  -14   -6    6 o   94.920   10.737  787.448  159.695  415.982  198.387  1471.19  269.153   63.204   18.499  127.038   13.489 -63.83421 22.89496 
1 1 1  -14   -6    7 o   42.850   10.018  163.457   67.242   0.0000   0.0000  163.457   67.242  ?   ?    42.850   10.018 0.000000 10.01777 
1 1 1  -14   -6    8 o   90.506   9.0988  703.588  129.570  488.985  200.631  857.133  169.706   68.216   18.129   98.418   10.999 -30.20232 21.20481 
1 1 1  -14   -6    9 o   62.130   7.8410  328.562   75.974  277.051  214.152  335.979   81.259   51.233   19.279   62.582   8.3488 -11.34875 21.00923 
1 1 1  -14   -6   10 o   63.289   8.0957  343.487   79.852  132.266  210.164  379.124   86.326   42.307   17.942   66.398   8.3348 -24.09108 19.78381 
1 1 1  -14   -6   11 o   51.164   8.6075  229.287   67.750  122.836  203.232  242.596   71.861   41.001   17.523   52.504   8.8988 -11.50279 19.65343 
1 1 1  -14   -6   12 o   44.665   8.4053  176.908   57.684   58.475  136.782  202.528   63.618   33.316   14.311   47.715   8.6788 -14.39899 16.73690 
1 1 1  -14   -6   13 o   32.872   12.319   96.334   87.267   96.334   87.267   0.0000   0.0000   32.872   12.319  ?   ?  0.000000 12.31925 
1 1 1  -14   -5    1 o   53.568   19.115  276.556  206.246  212.910  352.064  309.812  254.486   53.584   22.987   56.097   21.035 -2.513668 31.15833 
1 1 1  -14   -5    2 o  102.472   17.526  1007.59  276.157  525.323  339.330  1953.50  475.230   67.883   24.486  136.219   22.669 -68.33649 33.36845 
1 1 1  -14   -5    3 o   48.165   21.517   70.116  337.610   70.116  337.610   0.0000   0.0000   48.165   21.517  ?   ?  0.000000 21.51673 
1 1 1  -14   -5    4 o   46.872   9.7880  191.548   70.814   95.196  323.386  196.401   72.576   48.317   21.350   47.430   9.9127 0.8873329 23.53936 
1 1 1  -14   -5    5 o   69.521   8.7679  409.590   95.063  247.053  313.253  426.076   99.768   53.711   22.280   70.796   9.0416 -17.08497 24.04462 
1 1 1  -14   -5    6 o  125.308   10.772  1355.77  213.209   0.0000   0.0000  1355.77  213.209  ?   ?   125.308   10.772 0.000000 10.77216 
1 1 1  -14   -5    7 o   56.644   18.876  329.302  199.785  437.932  274.174  206.325  291.718   62.580   22.070   50.485   21.260 12.09580 30.64417 
1 1 1  -14   -5    8 o   98.737   9.6341  838.881  149.793   0.0000   0.0000  838.881  149.793  ?   ?    98.737   9.6341 0.000000 9.634124 
1 1 1  -14   -5    9 o   69.546   8.2725  412.195   89.964   0.0000   0.0000  412.195   89.964  ?   ?    69.546   8.2725 0.000000 8.272485 
1 1 1  -14   -5   10 o   86.114   8.0848  630.039  109.747  530.445  227.205  660.348  125.339   68.893   19.691   87.467   9.1182 -18.57370 21.69975 
1 1 1  -14   -5   11 o   21.893   8.4179   30.089   41.374   5.9215  197.900   31.193   42.309   35.847   16.204   22.182   8.5165 13.66430 18.30599 
1 1 1  -14   -5   12 o   49.474   8.4089  214.387   63.981  161.369  172.326  222.864   68.906   41.888   16.843   50.188   8.9353 -8.300114 19.06674 
1 1 1  -14   -5   13 o   29.041   9.0093   75.362   46.080   34.241  104.562   85.272   51.333   29.086   12.504   30.689   9.5071 -1.602287 15.70762 
1 1 1  -14   -4    1 o   49.776   21.868  115.438  334.641  115.438  334.641   0.0000   0.0000   49.776   21.868  ?   ?  0.000000 21.86763 
1 1 1  -14   -4    2 o   46.063   17.450  176.557  176.147  153.890  327.829  185.757  208.858   50.941   22.019   47.874   18.771 3.066772 28.93477 
1 1 1  -14   -4    3 o   45.170   20.461   0.6008  317.375   0.6008  317.375   0.0000   0.0000   45.170   20.461  ?   ?  0.000000 20.46051 
1 1 1  -14   -4    4 o   39.968   16.866   71.928  184.230  256.483  313.542 -25.3882  227.679   54.649   22.441   38.693   17.446 15.95556 28.42500 
1 1 1  -14   -4    5 o   37.341   10.272  122.161   63.097   0.0000   0.0000  122.161   63.097  ?   ?    37.341   10.272 0.000000 10.27221 
1 1 1  -14   -4    6 o   61.246   8.4183  317.242   80.063   0.0000   0.0000  317.242   80.063  ?   ?    61.246   8.4183 0.000000 8.418308 
1 1 1  -14   -4    7 o   30.164   9.4779   76.815   50.815 -16.2426  279.012   80.007   51.680   42.003   19.088   30.702   9.5438 11.30149 21.34091 
1 1 1  -14   -4    8 o   89.800   7.1995  670.162  102.253  651.167  293.360  672.789  109.094   75.763   22.580   89.720   7.6979 -13.95768 23.85589 
1 1 1  -14   -4    9 o   79.549   8.1884  535.540  102.412  390.050  248.877  565.197  112.366   59.183   21.011   81.390   8.7955 -22.20649 22.77750 
1 1 1  -14   -4   10 o   94.746   7.3596  752.762  110.348  688.318  249.006  768.511  123.095   79.403   19.744   95.194   8.1867 -15.79107 21.37442 
1 1 1  -14   -4   11 o   23.519   8.5291   40.897   41.251  119.665  196.551   37.267   42.191   41.265   17.418   23.081   8.5823 18.18462 19.41739 
1 1 1  -14   -4   12 o   20.592   8.1956   22.041   40.369   83.164  173.428   18.539   41.509   37.690   16.150   20.325   8.2335 17.36513 18.12759 
1 1 1  -14   -4   13 f   16.727   7.3682  -6.2218   38.223   0.0000   0.0000  -6.2218   38.223  ?   ?    16.727   7.3682 0.000000 7.368250 
1 1 1  -14   -4   14 f   30.177   9.5011   83.054   51.036   0.0000   0.0000   83.054   51.036  ?   ?    30.177   9.5011 0.000000 9.501117 
1 1 1  -14   -3    1 o   61.228   14.481  347.270  139.207  380.619  321.340  339.566  154.452   60.720   23.429   59.784   15.915 0.9360123 28.32323 
1 1 1  -14   -3    2 o  153.074   11.599  2026.85  281.086  2051.87  460.803  2012.03  354.723  142.576   20.882  148.507   15.189 -5.930237 25.82172 
1 1 1  -14   -3    3 o  124.670   14.420  1403.95  281.458   0.0000   0.0000  1403.95  281.458  ?   ?   124.670   14.420 0.000000 14.42036 
1 1 1  -14   -3    4 o   74.731   8.6270  470.380  100.943   77.945  293.526  523.018  107.500   46.582   20.472   78.813   8.6963 -32.23111 22.24253 
1 1 1  -14   -3    5 o   76.236   8.0855  486.398   96.817   0.0000   0.0000  486.398   96.817  ?   ?    76.236   8.0855 0.000000 8.085475 
1 1 1  -14   -3    6 f   96.733   7.3786  775.065  112.986  759.044  295.701  777.804  122.263   84.539   21.791   96.589   8.0082 -12.04998 23.21627 
1 1 1  -14   -3    7 o   79.335   7.0037  521.029   87.717  525.974  282.042  520.499   92.294   69.222   22.394   79.129   7.3984 -9.907097 23.58447 
1 1 1  -14   -3    8 o   83.422   9.7460  596.238  127.235  222.258  246.833  731.567  148.482   50.507   20.211   92.156   10.276 -41.64944 22.67397 
1 1 1  -14   -3    9 o   53.554   7.9989  243.802   66.232  179.579  233.709  249.411   69.063   47.236   19.384   54.066   8.2716 -6.829788 21.07474 
1 1 1  -14   -3   10 o   56.609   7.8450  272.635   68.931  227.299  218.184  277.662   72.652   48.697   19.157   56.961   8.2357 -8.264225 20.85209 
1 1 1  -14   -3   11 o   40.795   8.0515  144.608   50.531  192.423  185.674  140.783   52.513   45.274   17.714   40.080   8.4791 5.194569 19.63843 
1 1 1  -14   -3   12 o   65.747   8.5418  374.216   87.460   0.0000   0.0000  374.216   87.460  ?   ?    65.747   8.5418 0.000000 8.541779 
1 1 1  -14   -3   13 o   36.606   8.8346  120.221   50.993   0.0000   0.0000  120.221   50.993  ?   ?    36.606   8.8346 0.000000 8.834604 
1 1 1  -14   -3   14 o   20.827   8.7466   14.275   49.162   0.0000   0.0000   14.275   49.162  ?   ?    20.827   8.7466 0.000000 8.746616 
1 1 1  -14   -2    1 o   28.389   11.803   27.991   88.208 -71.0999  281.251   38.802   92.895   40.714   18.749   29.823   12.227 10.89085 22.38399 
1 1 1  -14   -2    3 o   42.758   12.844  163.987   94.650  442.972  302.954  133.810   99.637   63.939   23.125   39.444   13.330 24.49472 26.69208 
1 1 1  -14   -2    4 o   72.985   7.5678  443.798   86.818  473.376  301.516  441.124   90.658   65.713   23.148   72.602   7.9592 -6.888420 24.47804 
1 1 1  -14   -2    5 o   59.649   7.0895  296.125   66.129   0.0000   0.0000  296.125   66.129  ?   ?    59.649   7.0895 0.000000 7.089461 
1 1 1  -14   -2    6 o   30.033   9.2869   76.170   49.007   54.752  248.858   77.034   49.986   43.139   18.907   30.211   9.3853 12.92820 21.10837 
1 1 1  -14   -2    7 o  121.908   7.6845  1233.35  148.657  956.020  278.384  1343.99  175.825   98.808   18.339  126.546   8.7650 -27.73760 20.32598 
1 1 1  -14   -2    8 o   69.071   7.0099  396.237   76.158  287.456  238.478  408.591   80.366   54.239   20.357   70.034   7.3018 -15.79496 21.62738 
1 1 1  -14   -2    9 o   92.999   7.2925  719.396  107.307  469.799  235.876  784.532  120.498   66.087   20.364   96.817   7.8711 -30.72978 21.83223 
1 1 1  -14   -2   10 o   95.033   11.266  800.381  167.446  586.619  217.754  1109.67  261.927   75.131   18.333  107.330   15.770 -32.19860 24.18262 
1 1 1  -14   -2   11 o   45.627   15.823  203.561  140.593   0.0000   0.0000  203.561  140.593  ?   ?    45.627   15.823 0.000000 15.82273 
1 1 1  -14   -2   12 o   32.639   13.505   60.971  114.675   0.0000   0.0000   60.971  114.675  ?   ?    32.639   13.505 0.000000 13.50469 
1 1 1  -14   -2   13 o   34.324   12.981   98.854   97.380   0.0000   0.0000   98.854   97.380  ?   ?    34.324   12.981 0.000000 12.98137 
1 1 1  -14   -2   14 o   25.607   10.882   24.705   77.568   0.0000   0.0000   24.705   77.568  ?   ?    25.607   10.882 0.000000 10.88203 
1 1 1  -14   -1    2 o   34.869   11.203  103.883   70.681 -157.7920  266.711  123.648   73.301   37.154   17.487   37.556   11.308 -0.4021149 20.82492 
1 1 1  -14   -1    3 f   69.750   9.6565  416.612  104.549  194.374  274.143  454.435  113.096   50.407   20.871   72.712   10.017 -22.30471 23.15016 
1 1 1  -14   -1    5 o  131.106   7.6965  1425.79  160.241  1229.98  297.153  1506.08  190.278  113.907   16.865  133.851   8.9643 -19.94473 19.09960 
1 1 1  -14   -1    6 o   26.676   7.7097   60.244   34.653  106.902  227.155   59.132   35.063   44.169   18.689   26.471   7.7855 17.69828 20.24540 
1 1 1  -14   -1    7 o   51.181   9.1981  225.712   72.329  270.954  214.376  219.901   76.834   53.115   19.416   50.212   9.9454 2.903240 21.81458 
1 1 1  -14   -1    8 o   47.340   5.7763  185.136   42.712   0.0000   0.0000  185.136   42.712  ?   ?    47.340   5.7763 0.000000 5.776302 
1 1 1  -14   -1    9 o   56.927   5.6035  266.492   50.220  102.919  179.688  280.351   52.305   40.821   16.899   58.374   5.6900 -17.55339 17.83092 
1 1 1  -14   -1   10 o   40.422   5.7913  136.234   36.272   0.0000   0.0000  136.234   36.272  ?   ?    40.422   5.7913 0.000000 5.791348 
1 1 1  -14   -1   13 o   54.195   6.5870  248.373   55.769   0.0000   0.0000  248.373   55.769  ?   ?    54.195   6.5870 0.000000 6.586998 
1 1 1  -14   -1   14 o   21.707   7.8427   36.029   34.832   0.0000   0.0000   36.029   34.832  ?   ?    21.707   7.8427 0.000000 7.842679 
1 1 1  -14    0    1 o   87.714   8.6187  647.671  119.023  596.049  243.664  663.848  136.404   76.038   19.870   88.106   9.8763 -12.06876 22.18940 
1 1 1  -14    0    2 o  123.961   10.040  1310.34  196.809  1094.22  285.993  1504.76  271.251  106.726   17.400  129.854   13.283 -23.12808 21.89073 
1 1 1  -14    0    3 o   48.123   19.881  169.580  247.976  169.580  247.976   0.0000   0.0000   48.123   19.881  ?   ?  0.000000 19.88101 
1 1 1  -14    0    4 o   27.733   9.7076   59.565   52.979 -39.9642  238.240   64.743   54.340   38.687   17.603   28.583   9.8412 10.10381 20.16717 
1 1 1  -14    0    5 o   59.409   8.4034  299.070   77.408  226.973  220.902  309.162   82.649   50.360   19.427   60.226   8.8693 -9.865391 21.35586 
1 1 1  -14    0    6 o  105.943   6.8548  925.465  115.213   0.0000   0.0000  925.465  115.213  ?   ?   105.943   6.8548 0.000000 6.854804 
1 1 1  -14    0    7 o   33.883   5.4233   95.486   28.321  255.751  176.569   91.253   28.693   51.630   17.742   33.053   5.6451 18.57655 18.61819 
1 1 1  -14    0    8 o   47.559   16.317  210.389  149.321  210.389  149.321   0.0000   0.0000   47.559   16.317  ?   ?  0.000000 16.31706 
1 1 1  -14    1    1 o   25.151   9.7912   36.917   56.513 -60.8812  189.175   46.500   59.217   33.979   15.547   26.633   10.111 7.345617 18.54568 
1 1 1  -14    1    2 f  178.832   11.365  2772.62  322.496  2486.79  380.166  3506.22  609.045  165.163   14.581  184.523   21.071 -19.36093 25.62406 
1 1 1  -14    1    3 o   25.631   9.4209   46.395   50.572   0.0000   0.0000   46.395   50.572  ?   ?    25.631   9.4209 0.000000 9.420855 
1 1 1  -14    1    4 o   24.173   8.8497   41.114   44.562 -104.4631  214.387   47.687   45.557   34.563   16.074   25.267   8.9872 9.296459 18.41555 
1 1 1  -14    1    5 o  110.794   7.0704  1014.66  124.296   0.0000   0.0000  1014.66  124.296  ?   ?   110.794   7.0704 0.000000 7.070440 
1 1 1  -14    1    6 f   95.995   5.9171  754.402   90.158  646.289  188.363  786.531  102.684   83.568   14.667   97.707   6.6280 -14.13950 16.09466 
1 1 1  -14    2    1 o   64.272   8.9395  352.520   89.162  142.915  171.921  429.640  104.282   43.078   16.986   70.788   9.4737 -27.70977 19.44957 
1 1 1  -14    2    3 o   71.760   8.4970  435.521   95.368  235.753  183.113  509.877  111.715   49.964   17.992   77.328   9.2405 -27.36457 20.22604 
1 1 1  -14    2    4 o   56.610   7.8651  270.547   69.098   0.0000   0.0000  270.547   69.098  ?   ?    56.610   7.8651 0.000000 7.865082 
1 1 1  -14    2    5 o   81.252   5.3818  538.982   69.353  539.224  190.560  538.945   74.459   74.699   16.440   81.102   5.7942 -6.402542 17.43080 
1 1 1  -14    3    1 o  112.697   8.3896  1067.30  149.726  1034.88  240.900  1087.72  191.126  105.722   14.682  111.910   10.843 -6.188377 18.25224 
1 1 1  -14    3    2 o   25.573   8.7501   51.550   42.936   41.208  162.185   52.329   44.525   36.191   15.566   25.840   8.9075 10.35150 17.93418 
1 1 1  -14    3    3 o   87.555   7.7045  640.744  106.499  570.848  182.741  676.693  131.055   77.693   15.291   89.046   9.3677 -11.35326 17.93229 
1 1 1  -14    3    4 f   55.191   7.0260  254.813   60.449  230.063  167.572  258.516   64.812   49.181   17.262   55.411   7.5282 -6.229717 18.83206 
1 1 1  -14    3    5 o   93.510   12.524  781.806  182.111  781.806  182.111   0.0000   0.0000   93.510   12.524  ?   ?  0.000000 12.52450 
1 1 1  -14    4    2 f   76.990   7.8560  498.062   95.120  395.415  173.196  542.395  113.823   63.034   16.886   79.696   9.1183 -16.66145 19.19099 
1 1 1  -14    4    3 o   48.341   7.0748  196.622   52.935  193.398  121.213  197.382   58.843   45.545   14.675   48.123   7.9433 -2.578781 16.68706 
1 1 1  -14    4    4 o   61.714   5.8471  313.718   56.869  501.622  125.518  265.182   63.793   75.719   10.690   56.193   7.2891 19.52549 12.93884 
1 1 1  -14    5    1 o   68.794   12.556  430.534  132.696  430.534  132.696   0.0000   0.0000   68.794   12.556  ?   ?  0.000000 12.55591 
1 1 1  -14    5    2 o   57.594   6.9159  277.405   62.261  267.030  110.968  282.172   75.216   53.595   13.093   57.458   8.4604 -3.862808 15.58861 
1 1 1  -14    5    3 o   31.869   8.0155   88.049   40.705  110.743  104.361   83.977   44.207   36.843   13.535   31.099   8.6155 5.744568 16.04412 
1 1 1  -14    5    4 o   93.355   6.3167  718.897   93.503  757.786  142.337  689.375  124.016   93.852   9.6456   90.065   8.7430 3.787613 13.01841 
1 1 1  -14    6    1 o   64.470   6.3731  345.127   64.677  304.453   88.789  391.106   94.402   58.978   9.7811   67.418   9.0039 -8.439301 13.29439 
1 1 1  -14    6    2 o   35.955   8.1736  112.467   45.814   45.730   71.961  157.955   59.409   27.773   10.977   42.441   9.0523 -14.66799 14.22844 
1 1 1  -14    6    3 o   70.277   5.9327  407.599   65.880  501.294  112.417  358.589   81.305   76.145   9.4599   64.992   8.0128 11.15331 12.39736 
1 1 1  -14    6    4 o   98.111   6.7149  799.351  104.449  710.587  123.098  1027.56  197.376   91.365   8.5463  107.187   11.737 -15.82156 14.51851 
1 1 1  -14    6    5 o   18.991   8.9178 -60.8963   68.678 -60.8963   68.678   0.0000   0.0000   18.991   8.9178  ?   ?  0.000000 8.917835 
1 1 1  -14    7    1 o   62.027   7.0078  323.557   68.115  230.573   82.524  522.315  120.654   50.587   10.568   77.102   10.050 -26.51473 14.58386 
1 1 1  -14    7    2 o   46.865   10.504  198.520   76.578  198.520   76.578   0.0000   0.0000   46.865   10.504  ?   ?  0.000000 10.50429 
1 1 1  -14    7    3 o   65.773   6.2867  360.358   65.151  289.697   79.040  510.121  115.069   57.705   8.8715   76.332   9.6679 -18.62669 13.12144 
1 1 1  -14    7    4 o   94.145   8.3669  759.153  124.331  618.730  188.842  866.596  165.185   78.666   15.601   98.582   10.676 -19.91630 18.90430 
1 1 1  -14    7    5 o   41.547   9.1499  154.316   58.995  154.316   58.995   0.0000   0.0000   41.547   9.1499  ?   ?  0.000000 9.149851 
1 1 1  -14    7    6 f   45.676   9.7137  188.928   68.591  188.928   68.591   0.0000   0.0000   45.676   9.7137  ?   ?  0.000000 9.713707 
1 1 1  -14    8    1 o   70.145   7.0021  416.155   77.294  323.772   94.285  605.479  134.973   59.902   10.236   81.986   10.567 -22.08367 14.71188 
1 1 1  -14    8    2 o   42.443   7.4038  155.758   48.300   95.340   64.422  233.314   72.989   32.664   10.711   51.166   9.2856 -18.50172 14.17548 
1 1 1  -14    8    3 o   33.751   8.1282  101.016   43.235   40.392   58.385  174.620   64.333   25.230   9.9147   43.980   9.4523 -18.74975 13.69849 
1 1 1  -14    8    4 o   49.744   6.3483  209.321   49.221  152.365   59.078  338.590   89.002   41.047   9.2457   61.644   9.3450 -20.59676 13.14579 
1 1 1  -14    8    5 o   24.888   10.156   32.493   63.709   32.493   63.709   0.0000   0.0000   24.888   10.156  ?   ?  0.000000 10.15586 
1 1 1  -14    8    6 o   33.105   8.0845   97.951   42.320   97.951   42.320   0.0000   0.0000   33.105   8.0845  ?   ?  0.000000 8.084537 
1 1 1  -14    8    7 o   46.976   7.5634  192.999   54.747  192.999   54.747   0.0000   0.0000   46.976   7.5634  ?   ?  0.000000 7.563371 
1 1 1  -14    9    1 o   60.206   7.7842  315.022   73.001  211.532   85.011  605.642  142.459   46.957   11.453   80.349   11.439 -33.39292 16.18677 
1 1 1  -14    9    2 o   51.003   7.7730  227.198   61.235  139.036   73.725  423.299  109.955   38.123   11.310   67.775   10.512 -29.65134 15.44063 
1 1 1  -14    9    3 o  104.487   7.7560  942.231  128.338  825.136  134.931  2053.49  415.671   96.659   8.8502  128.605   20.988 -31.94644 22.77766 
1 1 1  -14    9    4 o   96.760   10.521  862.532  159.760   0.0000   0.0000  862.532  159.760  ?   ?    96.760   10.521 0.000000 10.52109 
1 1 1  -14    9    7 o   29.393   11.544   71.425   79.102   71.425   79.102   0.0000   0.0000   29.393   11.544  ?   ?  0.000000 11.54366 
1 1 1  -14    9    8 o   17.433   7.3019   10.241   34.115   10.241   34.115   0.0000   0.0000   17.433   7.3019  ?   ?  0.000000 7.301875 
1 1 1  -14   10    1 o   24.455   9.9961   33.777   61.850 -60.8812  166.534   48.923   66.614   29.196   13.765   26.505   10.535 2.691023 17.33352 
1 1 1  -14   10    2 o   57.792   7.4922  292.158   67.437  204.376   77.949  553.370  134.463   46.039   10.801   75.797   11.482 -29.75790 15.76366 
1 1 1  -14   10    3 o   20.263   7.9879   24.865   38.009  -1.4679   48.264   67.864   61.674   18.980   8.3222   28.218   10.399 -9.238077 13.31900 
1 1 1  -14   10    4 o   44.968   6.5972  175.477   45.911  135.770   53.956  279.652   87.396   38.170   9.0075   54.003   10.525 -15.83259 13.85284 
1 1 1  -14   10    5 f   23.114   9.3255   33.558   53.017   33.558   53.017   0.0000   0.0000   23.114   9.3255  ?   ?  0.000000 9.325491 
1 1 1  -14   10    6 o   15.540   7.1392 -20.7426   40.446 -20.7426   40.446   0.0000   0.0000   15.540   7.1392  ?   ?  0.000000 7.139170 
1 1 1  -14   10    7 o   34.875   9.1012  117.436   51.165  117.436   51.165   0.0000   0.0000   34.875   9.1012  ?   ?  0.000000 9.101233 
1 1 1  -14   11    1 o   46.767   8.1510  199.984   58.592  146.115   68.862  341.273  111.523   37.996   10.834   56.762   12.642 -18.76593 16.64923 
1 1 1  -14   11    2 o   38.705   10.991  153.542   71.028   10.446   98.091  311.276  102.986   25.620   11.510   54.445   12.165 -28.82572 16.74781 
1 1 1  -14   11    3 o   30.681   8.9185   90.237   46.252   41.736   54.450  215.917   87.651   23.901   9.5166   44.917   12.004 -21.01566 15.31899 
1 1 1  -14   11    4 o   38.232   9.0022  140.741   53.988   68.802   58.530  551.093  139.789   27.354   10.121   71.563   12.712 -44.20888 16.24918 
1 1 1  -13  -11    1 o   47.183   11.467  209.113   85.451  -5.0061  123.151  407.915  118.665   29.013   12.976   66.288   11.648 -37.27578 17.43698 
1 1 1  -13  -11    2 o   38.062   10.868  133.694   69.245   49.622  124.720  171.157   83.256   32.480   13.800   42.584   11.833 -10.10466 18.17871 
1 1 1  -13  -11    3 o   56.420   10.502  288.405   91.028  131.697  125.607  461.745  132.104   38.636   14.712   70.367   12.213 -31.73122 19.12048 
1 1 1  -13  -11    4 o   54.220   10.175  264.996   84.766   82.107  122.433  433.377  117.476   34.602   14.095   69.024   11.043 -34.42226 17.90531 
1 1 1  -13  -11    5 o   53.332   9.8890  255.433   81.024  119.177  122.288  362.055  108.175   37.394   14.446   62.804   11.210 -25.41003 18.28534 
1 1 1  -13  -11    6 o   41.060   11.221  157.917   75.583 -62.8160  125.706  282.904   94.592   26.480   12.312   55.316   11.107 -28.83682 16.58176 
1 1 1  -13  -11    7 o   39.112   10.857  143.114   70.130   49.492  129.247  182.180   83.489   32.466   13.928   43.675   11.734 -11.20914 18.21181 
1 1 1  -13  -11    8 o   56.857   8.6229  285.570   75.747  234.290  132.872  310.258   92.195   46.840   15.384   58.157   10.317 -11.31678 18.52266 
1 1 1  -13  -11    9 o   26.447   11.170   29.513   80.927   16.340  104.639   49.118  127.657   27.930   12.250   31.869   13.758 -3.939274 18.42146 
1 1 1  -13  -10    1 f   55.096   9.1324  264.584   77.443  184.131  126.858  312.378   97.777   44.020   15.041   59.050   10.778 -15.03003 18.50393 
1 1 1  -13  -10    2 o   32.984   10.809   94.245   65.617 -13.8688  115.817  145.354   79.631   28.321   12.631   39.877   11.734 -11.55634 17.24009 
1 1 1  -13  -10    3 o   53.674   10.405  256.882   85.865   71.807  118.812  459.231  124.233   34.201   13.903   71.617   11.246 -37.41645 17.88182 
1 1 1  -13  -10    4 o   42.370   15.109  165.027  128.829  165.027  128.829   0.0000   0.0000   42.370   15.109  ?   ?  0.000000 15.10870 
1 1 1  -13  -10    5 o   22.149   9.2707   13.752   54.935  -5.6491  117.009   19.237   62.219   28.891   12.801   23.811   9.9076 5.079416 16.18696 
1 1 1  -13  -10    6 o   58.203   15.553  338.672  147.144  338.672  147.144   0.0000   0.0000   58.203   15.553  ?   ?  0.000000 15.55304 
1 1 1  -13  -10    7 o   27.719   10.117   58.709   58.175 -15.1370  144.584   72.974   63.546   31.006   13.949   29.963   10.619 1.043150 17.53066 
1 1 1  -13  -10    8 o   43.869   10.683  175.888   74.055 -27.3880  172.665  221.709   81.977   32.733   14.929   49.349   10.721 -16.61657 18.38017 
1 1 1  -13  -10    9 o   39.151   16.650  104.463  181.846  104.463  181.846   0.0000   0.0000   39.151   16.650  ?   ?  0.000000 16.65025 
1 1 1  -13  -10   10 o   37.924   13.782  135.085  107.789  224.047  166.730   71.206  141.284   45.626   17.042   34.549   14.684 11.07607 22.49576 
1 1 1  -13  -10   11 o   37.051   12.681  132.625   90.183  117.633  114.850  156.735  145.644   36.068   13.981   39.838   15.658 -3.769573 20.99179 
1 1 1  -13   -9    1 o   65.699   15.652  418.834  161.683  309.975  189.155  714.088  311.518   55.034   18.368   77.917   23.279 -22.88242 29.65271 
1 1 1  -13   -9    2 o   45.837   10.291  186.530   73.396  129.908  195.609  195.807   79.182   43.028   17.704   46.772   10.828 -3.744328 20.75255 
1 1 1  -13   -9    3 o   42.880   10.638  164.340   72.406  112.674  200.992  172.046   77.617   42.377   17.734   43.728   11.107 -1.350853 20.92554 
1 1 1  -13   -9    4 o   37.654   15.807   72.028  160.448   58.174  196.981   99.342  276.580   39.356   17.040   45.341   19.901 -5.985786 26.19924 
1 1 1  -13   -9    5 o   66.687   22.414  514.836  281.679   0.0000   0.0000  514.836  281.679  ?   ?    66.687   22.414 0.000000 22.41401 
1 1 1  -13   -9    6 o   58.519   9.8298  299.392   88.497   0.0000   0.0000  299.392   88.497  ?   ?    58.519   9.8298 0.000000 9.829780 
1 1 1  -13   -9    7 o   28.443   10.144   63.189   58.078   60.922  165.288   63.508   62.033   37.022   15.812   28.809   10.457 8.213629 18.95761 
1 1 1  -13   -9    8 o   27.295   9.9777   55.806   56.616   6.2011  178.642   61.345   59.693   35.116   15.672   28.287   10.260 6.829271 18.73165 
1 1 1  -13   -9    9 o   86.823   10.451  665.296  141.827  363.141  204.938  943.013  196.476   57.405   19.117  101.675   12.370 -44.27008 22.77033 
1 1 1  -13   -9   10 o   65.731   9.4803  379.159   96.520  141.858  234.079  427.770  105.946   43.635   18.732   69.665   9.8060 -26.02957 21.14325 
1 1 1  -13   -9   11 o   39.758   9.8130  143.585   61.852   49.085  212.652  152.318   64.647   38.028   17.026   40.887   9.9965 -2.858574 19.74375 
1 1 1  -13   -9   12 o   46.705   9.4684  197.999   68.120  129.583  145.595  217.173   77.077   38.262   15.448   48.468   10.288 -10.20599 18.56047 
1 1 1  -13   -9   13 o   31.080   9.8833   88.365   55.116   68.929   99.994   96.847   66.056   31.115   12.713   32.384   10.854 -1.269173 16.71655 
1 1 1  -13   -8    1 o   43.850   18.589  100.300  225.450 -23.0306  364.355  176.815  286.987   46.614   21.420   50.138   21.098 -3.523586 30.06559 
1 1 1  -13   -8    2 o   40.872   18.946 -95.5207  294.152   0.0000   0.0000 -95.5207  294.152  ?   ?    40.872   18.946 0.000000 18.94594 
1 1 1  -13   -8    3 o  117.711   9.2000  1166.90  171.359  1203.15  423.688  1159.81  187.367  102.251   25.938  116.674   10.170 -14.42301 27.86076 
1 1 1  -13   -8    4 o   47.036   10.498  194.607   76.768 -42.8095  342.077  207.198   78.777   45.072   20.727   48.573   10.476 -3.500145 23.22415 
1 1 1  -13   -8    5 o  147.290   10.833  1863.02  252.725  1478.74  390.191  2140.74  331.703  120.093   21.142  154.890   13.563 -34.79699 25.11876 
1 1 1  -13   -8    6 o   89.543   11.335  699.968  158.259  345.257  306.778  828.599  184.739   58.150   22.764   96.855   12.231 -38.70435 25.84195 
1 1 1  -13   -8    7 f   49.413   10.052  214.345   76.531 -143.4030  290.063  241.112   79.342   38.712   18.225   52.581   9.8216 -13.86891 20.70331 
1 1 1  -13   -8    8 o   58.604   19.344  361.518  209.993  385.416  280.466  331.030  316.792   58.985   22.089   56.169   22.749 2.816387 31.70846 
1 1 1  -13   -8    9 o   55.734   8.9174  268.473   76.601   72.856  249.468  288.837   80.489   42.522   18.773   57.797   9.0262 -15.27527 20.82994 
1 1 1  -13   -8   10 o   75.784   9.0118  494.776  106.797  459.556  258.345  502.035  117.287   62.494   21.461   75.753   9.9475 -13.25862 23.65461 
1 1 1  -13   -8   11 o   53.857   8.7803  252.535   72.826   0.0000   0.0000  252.535   72.826  ?   ?    53.857   8.7803 0.000000 8.780301 
1 1 1  -13   -8   12 o   26.784   9.3946   57.908   49.631  165.921  234.468   52.842   50.781   44.274   18.869   26.154   9.4664 18.12002 21.11090 
1 1 1  -13   -8   13 o   35.008   9.6579  112.158   55.683   45.013  155.317  122.061   59.648   33.870   14.888   36.390   9.9780 -2.519928 17.92280 
1 1 1  -13   -8   14 o   72.815   9.4469  479.482  107.132   0.0000   0.0000  479.482  107.132  ?   ?    72.815   9.4469 0.000000 9.446941 
1 1 1  -13   -7    1 o   93.896   17.529  838.293  252.875  717.584  398.837  919.437  327.004   77.763   26.668   93.904   22.185 -16.14034 34.68957 
1 1 1  -13   -7    2 o   42.979   18.335   78.100  221.769 -59.0765  354.670  166.165  284.175   45.749   21.063   50.168   21.047 -4.419338 29.77620 
1 1 1  -13   -7    3 o   51.582   10.215  231.195   81.070 -67.0027  347.268  248.383   83.373   45.135   20.803   53.541   10.134 -8.405567 23.14020 
1 1 1  -13   -7    4 o   72.350   10.108  448.243  113.458  183.725  339.653  481.466  120.372   52.912   22.635   74.903   10.352 -21.99072 24.88987 
1 1 1  -13   -7    5 o  163.165   10.670  2267.97  276.170  1929.11  424.689  2516.26  363.530  140.673   19.448  168.574   13.637 -27.90070 23.75245 
1 1 1  -13   -7    6 o  101.680   9.0919  869.651  145.898  752.784  338.730  896.271  161.663   82.095   24.214  102.689   9.9968 -20.59438 26.19604 
1 1 1  -13   -7    7 o  126.085   12.379  1392.47  245.738  939.761  336.405  1910.41  359.826   93.746   22.733  143.796   15.957 -50.05049 27.77430 
1 1 1  -13   -7    8 o   59.253   23.646  358.914  336.855  358.914  336.855   0.0000   0.0000   59.253   23.646  ?   ?  0.000000 23.64574 
1 1 1  -13   -7    9 o   45.959   9.3077  183.858   65.892  227.055  313.044  181.855   67.402   52.253   22.015   45.606   9.5710 6.647545 24.00514 
1 1 1  -13   -7   10 o   30.653   9.5127   80.711   51.368   48.581  282.918   81.807   52.236   43.448   19.532   30.852   9.5958 12.59558 21.76166 
1 1 1  -13   -7   11 o   41.175   8.9418  149.043   57.043  272.254  253.621  142.478   58.543   51.454   20.523   40.106   9.3278 11.34772 22.54288 
1 1 1  -13   -7   12 o   46.955   8.5788  192.314   61.883  168.767  238.580  194.013   64.076   45.262   19.152   47.037   8.8657 -1.774990 21.10444 
1 1 1  -13   -7   13 o   30.663   9.7207   82.546   53.349  132.184  214.395   79.270   55.082   41.979   17.971   30.224   9.9037 11.75505 20.51951 
1 1 1  -13   -7   14 o   41.874   9.5865  160.375   62.647   62.629  143.069  183.562   69.682   33.931   14.607   44.619   10.035 -10.68837 17.72133 
1 1 1  -13   -7   15 o   46.894   10.188  206.576   74.023   50.565   90.652  518.738  128.230   28.825   11.973   73.916   11.230 -45.09167 16.41550 
1 1 1  -13   -6    1 o   60.302   19.968  362.321  223.709  378.181  353.841  351.760  288.739   61.455   24.326   59.567   22.392 1.888382 33.06256 
1 1 1  -13   -6    2 o   82.698   18.394  664.909  236.354  653.199  367.140  673.197  308.872   75.367   25.588   78.985   23.072 -3.618202 34.45401 
1 1 1  -13   -6    3 o   74.311   7.9363  460.463   92.611  656.207  366.493  447.111   95.718   75.538   25.566   73.040   8.3671 2.498283 26.90016 
1 1 1  -13   -6    4 o  140.944   11.007  1700.11  245.484  1477.12  389.547  1847.00  316.161  121.448   20.861  144.073   13.932 -22.62502 25.08560 
1 1 1  -13   -6    5 o  162.994   8.7534  2216.03  226.737  2609.54  557.959  2138.19  248.150  159.029   22.636  159.202   9.8203 -0.1731873 24.67414 
1 1 1  -13   -6    6 o   32.213   9.8954   88.123   55.746   24.673  299.134   90.406   56.739   45.244   20.230   32.591   9.9786 12.65260 22.55677 
1 1 1  -13   -6    7 o   17.725   7.9642 -19.5066   46.968 -102.9185  302.588 -17.4473   47.544   41.415   19.204   18.028   8.0626 23.38728 20.82786 
1 1 1  -13   -6    8 o   75.883   7.8719  480.391   93.891  672.547  345.054  465.026   97.572   76.662   24.766   74.440   8.3624 2.221786 26.13998 
1 1 1  -13   -6    9 f   82.643   8.7174  575.344  113.176  309.650  312.634  615.415  121.411   56.888   22.753   85.321   9.0601 -28.43380 24.49051 
1 1 1  -13   -6   10 o   21.822   8.5288   26.128   43.009   0.0000   0.0000   26.128   43.009  ?   ?    21.822   8.5288 0.000000 8.528796 
1 1 1  -13   -6   11 o   33.378   9.0690   97.583   49.539  270.384  278.708   91.946   50.341   52.533   21.316   32.445   9.2670 20.08796 23.24327 
1 1 1  -13   -6   12 o   49.895   8.2662  214.626   63.483  295.992  236.275  208.295   65.906   52.580   20.140   48.919   8.7687 3.661045 21.96628 
1 1 1  -13   -6   13 o   29.268   9.2042   74.084   47.912  190.879  200.715   67.027   49.338   45.232   18.181   28.213   9.3793 17.01945 20.45822 
1 1 1  -13   -6   14 o   20.216   7.8275   24.653   35.966   34.294   60.702   19.437   44.647   24.893   10.001   20.927   8.5163 3.966200 13.13592 
1 1 1  -13   -6   15 o   56.703   6.9702  275.976   61.713  278.270   92.774  274.155   82.652   54.190   11.107   54.709   9.8332 -0.5185165 14.83398 
1 1 1  -13   -5    1 o   81.843   16.982  634.432  214.420  660.597  354.825  619.380  269.115   76.251   25.144   77.411   21.181 -1.160080 32.87603 
1 1 1  -13   -5    2 o   56.950   23.245  283.229  333.850  283.229  333.850   0.0000   0.0000   56.950   23.245  ?   ?  0.000000 23.24491 
1 1 1  -13   -5    3 o   57.407   8.4748  278.367   75.266  258.516  327.612  279.473   77.335   55.701   22.914   57.434   8.7155 -1.733471 24.51573 
1 1 1  -13   -5    4 o  123.355   9.0550  1274.97  176.916  881.229  327.240  1437.58  210.299   91.439   22.573  130.187   10.209 -38.74821 24.77455 
1 1 1  -13   -5    5 o   55.340   7.9554  257.507   68.203  480.774  318.953  246.809   69.818   66.648   23.772   54.012   8.3753 12.63607 25.20446 
1 1 1  -13   -5    6 f   52.620   18.340  259.529  189.010  266.726  281.721  253.638  254.889   54.765   21.697   53.440   20.797 1.325287 30.05432 
1 1 1  -13   -5    8 o   54.407   8.2745  250.294   69.544   0.0000   0.0000  250.294   69.544  ?   ?    54.407   8.2745 0.000000 8.274538 
1 1 1  -13   -5    9 o  115.885   7.9417  1115.58  145.908  1221.04  357.548  1094.51  159.820  109.176   21.297  114.240   8.8397 -5.063805 23.05882 
1 1 1  -13   -5   10 o   20.357   8.1533   18.510   40.205   0.0000   0.0000   18.510   40.205  ?   ?    20.357   8.1533 0.000000 8.153321 
1 1 1  -13   -5   11 o   55.781   7.8380  262.863   67.811  278.026  282.701  261.937   69.851   53.934   21.613   55.572   8.1201 -1.637554 23.08848 
1 1 1  -13   -5   12 o   90.990   8.8859  706.887  127.316  533.371  251.556  766.639  147.619   68.667   21.009   93.985   10.001 -25.31866 23.26753 
1 1 1  -13   -5   13 o   59.703   19.166  395.903  206.893  395.903  206.893   0.0000   0.0000   59.703   19.166  ?   ?  0.000000 19.16589 
1 1 1  -13   -5   14 o   23.920   8.1043   46.346   36.828   72.189   64.890   34.066   44.730   29.799   10.712   22.885   8.7637 6.913200 13.84053 
1 1 1  -13   -5   15 o  115.209   11.855  1239.74  214.730  1239.74  214.730   0.0000   0.0000  115.209   11.855  ?   ?  0.000000 11.85452 
1 1 1  -13   -5   16 o   40.329   10.703  156.423   69.992  202.260   82.530   39.005  132.091   45.485   11.398   31.112   13.702 14.37394 17.82296 
1 1 1  -13   -4    1 o   94.895   14.079  806.646  206.645  549.711  323.549  983.660  268.554   70.974   24.021  102.523   17.020 -31.54877 29.43957 
1 1 1  -13   -4    2 o   63.329   17.037  383.221  175.852  400.293  322.320  375.986  209.834   62.628   23.634   61.737   19.237 0.8908195 30.47343 
1 1 1  -13   -4    3 o   70.320   17.043  471.169  189.168  250.711  309.865  602.146  238.839   55.050   22.423   78.040   19.296 -22.98958 29.58299 
1 1 1  -13   -4    4 o   36.807   10.008  117.771   60.304   0.0000   0.0000  117.771   60.304  ?   ?    36.807   10.008 0.000000 10.00817 
1 1 1  -13   -4    5 f  149.737   8.5216  1865.25  202.683  1669.78  364.933  1952.44  243.730  133.144   17.617  151.940   10.115 -18.79626 20.31396 
1 1 1  -13   -4    6 o   38.683   9.0830  129.550   55.085  132.347  253.276  129.411   56.436   47.196   19.839   38.622   9.2775 8.574547 21.90069 
1 1 1  -13   -4    7 o   33.093   8.7851   94.451   47.146  140.964  262.243   92.898   47.927   47.886   20.161   32.828   8.9205 15.05839 22.04596 
1 1 1  -13   -4    8 o   66.422   7.3828  367.091   76.894  552.232  279.562  351.938   79.979   71.750   22.180   64.830   7.8977 6.920151 23.54393 
1 1 1  -13   -4    9 o  112.633   8.4944  1060.20  151.480   0.0000   0.0000  1060.20  151.480  ?   ?   112.633   8.4944 0.000000 8.494363 
1 1 1  -13   -4   10 o   91.704   8.0186  701.446  116.108  664.174  290.100  708.555  126.699   78.507   22.185   91.787   8.7605 -13.27964 23.85197 
1 1 1  -13   -4   11 o   34.268   8.5919  101.763   46.874  280.059  265.940   96.046   47.620   54.253   21.207   33.283   8.8261 20.96936 22.97030 
1 1 1  -13   -4   12 o   96.562   8.4132  787.073  128.285  631.168  274.520  830.631  145.103   75.043   21.703   98.599   9.3378 -23.55560 23.62657 
1 1 1  -13   -4   13 o   52.235   8.4574  235.562   68.055   0.0000   0.0000  235.562   68.055  ?   ?    52.235   8.4574 0.000000 8.457439 
1 1 1  -13   -4   14 o   56.600   6.5527  268.991   58.062  562.149  136.287  203.984   64.178   78.928   11.135   48.294   8.6492 30.63346 14.09963 
1 1 1  -13   -4   15 o   75.874   9.8156  512.804  116.005  512.804  116.005   0.0000   0.0000   75.874   9.8156  ?   ?  0.000000 9.815610 
1 1 1  -13   -4   16 o   54.889   6.6157  257.705   56.752  324.039   94.425  220.190   71.009   58.952   10.423   49.048   9.4190 9.903580 14.04859 
1 1 1  -13   -3    1 o  114.342   10.929  1117.47  196.898  1029.19  334.831  1164.13  243.437  100.742   21.493  114.727   13.566 -13.98450 25.41602 
1 1 1  -13   -3    2 o  117.379   13.483  1216.16  247.854   0.0000   0.0000  1216.16  247.854  ?   ?   117.379   13.483 0.000000 13.48320 
1 1 1  -13   -3    3 o   78.644   13.549  552.475  163.818  319.486  290.526  661.084  198.359   58.150   22.319   85.092   15.171 -26.94202 26.98711 
1 1 1  -13   -3    4 o   22.996   8.7972   31.684   45.045   64.336  270.663   30.754   45.682   45.389   19.810   22.963   8.8411 22.42671 21.69335 
1 1 1  -13   -3    5 o   82.593   7.6127  565.576   99.159  412.405  266.090  590.277  106.856   63.398   21.780   84.203   8.0545 -20.80518 23.22172 
1 1 1  -13   -3    6 o   95.052   19.159  884.481  280.445  884.481  280.445   0.0000   0.0000   95.052   19.159  ?   ?  0.000000 19.15949 
1 1 1  -13   -3    7 o   68.769   6.6437  389.991   71.966  505.406  258.564  380.300   74.927   69.528   21.304   67.768   7.0344 1.760780 22.43501 
1 1 1  -13   -3    8 o   54.382   7.5162  247.803   63.453  388.586  246.188  237.786   65.672   61.488   20.953   53.086   8.0047 8.402077 22.42996 
1 1 1  -13   -3    9 o   39.772   8.2854  135.761   50.854   0.0000   0.0000  135.761   50.854  ?   ?    39.772   8.2854 0.000000 8.285410 
1 1 1  -13   -3   10 o   21.075   7.8401   29.117   35.217  122.185  233.332   26.947   35.625   45.373   19.055   20.792   7.8545 24.58072 20.61042 
1 1 1  -13   -3   11 o  117.765   8.3435  1159.58  155.707  1095.85  302.745  1182.50  181.562  105.515   18.672  117.959   9.7370 -12.44441 21.05817 
1 1 1  -13   -3   12 o   84.775   9.0015  611.007  119.855   0.0000   0.0000  611.007  119.855  ?   ?    84.775   9.0015 0.000000 9.001507 
1 1 1  -13   -3   13 o   45.893   8.9098  183.969   62.868   0.0000   0.0000  183.969   62.868  ?   ?    45.893   8.9098 0.000000 8.909788 
1 1 1  -13   -3   14 o   81.282   6.6077  551.505   84.925  470.612  102.088  733.274  153.030   73.756   8.8547   90.654   10.796 -16.89736 13.96258 
1 1 1  -13   -3   15 o   83.224   9.7169  613.040  126.557  613.040  126.557   0.0000   0.0000   83.224   9.7169  ?   ?  0.000000 9.716910 
1 1 1  -13   -3   16 o   48.882   6.7468  205.037   51.201  300.301   89.298  158.378   62.495   57.032   10.190   41.398   9.6437 15.63359 14.03021 
1 1 1  -13   -2    1 f   65.372   11.479  372.897  115.322   0.0000   0.0000  372.897  115.322  ?   ?    65.372   11.479 0.000000 11.47865 
1 1 1  -13   -2    2 o   78.930   10.086  530.333  124.070  419.641  267.168  560.767  140.092   64.194   21.828   80.628   11.195 -16.43406 24.53141 
1 1 1  -13   -2    3 o   90.032   9.7815  685.733  138.206  674.254  289.176  689.131  157.339   80.662   21.909   89.441   11.280 -8.778740 24.64215 
1 1 1  -13   -2    4 o   45.293   8.0396  173.779   55.954  122.754  255.045  176.359   57.351   47.126   19.863   45.590   8.1877 1.535473 21.48478 
1 1 1  -13   -2    5 o   62.734   8.0035  329.465   78.260  355.987  243.010  326.396   82.664   59.877   20.800   62.233   8.5539 -2.355801 22.49038 
1 1 1  -13   -2    6 o   38.884   7.9124  128.930   47.404  134.623  227.092  128.670   48.471   46.083   19.031   38.796   8.0948 7.286934 20.68082 
1 1 1  -13   -2    7 o  115.842   6.8176  1102.18  125.414  1151.13  291.541  1091.06  138.926  110.598   17.077  114.839   7.6279 -4.241257 18.70292 
1 1 1  -13   -2    8 o  123.643   7.9809  1269.79  156.553   0.0000   0.0000  1269.79  156.553  ?   ?   123.643   7.9809 0.000000 7.980884 
1 1 1  -13   -2    9 o   99.797   6.7617  819.721  106.996  759.938  234.770  835.393  120.206   89.126   17.137  100.363   7.5646 -11.23738 18.73247 
1 1 1  -13   -2   10 o   32.669   13.745   36.788  121.766  121.453  199.501 -13.4786  153.720   43.509   17.888   32.918   14.624 10.59085 23.10515 
1 1 1  -13   -2   11 o   54.364   18.442  289.326  190.715   0.0000   0.0000  289.326  190.715  ?   ?    54.364   18.442 0.000000 18.44229 
1 1 1  -13   -2   12 o   61.975   20.368  408.341  232.912   0.0000   0.0000  408.341  232.912  ?   ?    61.975   20.368 0.000000 20.36799 
1 1 1  -13   -2   13 o   36.485   9.0927  117.379   52.725   0.0000   0.0000  117.379   52.725  ?   ?    36.485   9.0927 0.000000 9.092739 
1 1 1  -13   -2   14 o   55.506   6.4650  258.247   56.164  491.505  117.993  189.916   63.863   74.499   10.197   46.463   8.9421 28.03654 13.56278 
1 1 1  -13   -2   15 o   33.905   7.6221  100.675   40.218  203.805   68.924   47.433   49.523   47.741   9.3858   25.226   9.3143 22.51548 13.22311 
1 1 1  -13   -2   16 o   46.478   10.998  205.268   80.260   0.0000   0.0000  205.268   80.260  ?   ?    46.478   10.998 0.000000 10.99791 
1 1 1  -13   -2   17 o   57.393   6.9401  285.319   62.241  526.542  127.394  209.684   71.335   74.119   11.119   47.294   9.7794 26.82489 14.80763 
1 1 1  -13   -1    1 o   95.792   8.0691  761.567  122.139  1013.74  289.265  706.853  134.740  103.276   18.227   91.656   9.3473 11.61927 20.48365 
1 1 1  -13   -1    2 o   99.081   8.4986  817.747  133.008  877.977  279.896  800.179  151.167   95.235   19.091   97.288   9.8786 -2.053238 21.49527 
1 1 1  -13   -1    3 f   81.404   8.2933  552.608  106.177  652.792  270.415  534.347  115.449   80.203   20.920   79.611   9.2651 0.5915070 22.87986 
1 1 1  -13   -1    4 o  136.373   17.010  1725.88  361.958  1725.88  361.958   0.0000   0.0000  136.373   17.010  ?   ?  0.000000 17.01028 
1 1 1  -13   -1    5 o   80.992   19.404  649.134  247.385  649.134  247.385   0.0000   0.0000   80.992   19.404  ?   ?  0.000000 19.40446 
1 1 1  -13   -1    6 o   60.063   8.7667  305.517   81.512  281.603  207.235  309.893   88.658   54.465   19.190   60.183   9.5552 -5.717701 21.43735 
1 1 1  -13   -1    7 o   31.405   7.2233   84.105   35.428   0.0000   0.0000   84.105   35.428  ?   ?    31.405   7.2233 0.000000 7.223251 
1 1 1  -13   -1    8 o   70.378   5.4849  404.394   61.085  456.467  187.717  398.227   64.601   68.643   17.184   69.721   5.8635 -1.077698 18.15727 
1 1 1  -13   -1    9 o   72.699   6.4748  435.523   74.294  177.709  167.727  498.454   82.867   45.687   17.087   77.704   6.7533 -32.01657 18.37350 
1 1 1  -13   -1   10 o   33.762   6.8818   96.763   35.802   0.0000   0.0000   96.763   35.802  ?   ?    33.762   6.8818 0.000000 6.881758 
1 1 1  -13   -1   11 o   31.483   7.7977   85.231   38.953   0.0000   0.0000   85.231   38.953  ?   ?    31.483   7.7977 0.000000 7.797712 
1 1 1  -13   -1   12 o   70.299   6.9319  410.605   76.715   0.0000   0.0000  410.605   76.715  ?   ?    70.299   6.9319 0.000000 6.931862 
1 1 1  -13   -1   13 o   81.033   8.5342  559.307  108.647   0.0000   0.0000  559.307  108.647  ?   ?    81.033   8.5342 0.000000 8.534242 
1 1 1  -13   -1   14 o   29.093   6.8953   73.158   31.509   37.216   45.240  107.015   43.909   23.435   8.8517   34.949   8.0436 -11.51402 11.96048 
1 1 1  -13   -1   15 o   30.132   8.6536   80.374   43.782  130.315   55.066  -5.4540   72.189   38.065   9.1768   22.923   10.110 15.14201 13.65411 
1 1 1  -13   -1   16 o   95.540   10.204  831.640  153.092  831.640  153.092   0.0000   0.0000   95.540   10.204  ?   ?  0.000000 10.20407 
1 1 1  -13   -1   17 o   33.648   9.6054  106.773   54.099   0.0000   0.0000  106.773   54.099  ?   ?    33.648   9.6054 0.000000 9.605444 
1 1 1  -13    0    1 o   83.581   7.8135  579.635  102.956  604.666  211.108  571.823  117.932   80.040   17.058   82.442   9.1213 -2.401718 19.34327 
1 1 1  -13    0    2 o   66.366   7.9401  367.564   82.381  336.070  198.516  374.116   90.546   58.914   18.759   66.665   8.7248 -7.751163 20.68897 
1 1 1  -13    0    3 o   45.012   8.5693  172.870   59.277  156.166  211.470  174.295   61.752   46.722   18.704   45.100   8.9005 1.622677 20.71370 
1 1 1  -13    0    4 o   83.172   7.5715  572.992   99.345  810.747  265.683  534.347  107.115   91.405   18.849   79.895   8.5376 11.51003 20.69275 
1 1 1  -13    0    5 o   77.456   8.0981  500.564   98.569  361.109  195.268  548.248  114.184   60.747   18.494   80.680   9.0278 -19.93246 20.57987 
1 1 1  -13    0    6 o   70.872   5.5756  410.065   62.519  209.170  169.655  441.633   67.252   48.429   17.331   73.502   5.7831 -25.07264 18.27026 
1 1 1  -13    0    7 o   49.520   5.0343  200.428   39.211   0.0000   0.0000  200.428   39.211  ?   ?    49.520   5.0343 0.000000 5.034328 
1 1 1  -13    0   15 o   83.335   9.0951  608.731  118.931  608.731  118.931   0.0000   0.0000   83.335   9.0951  ?   ?  0.000000 9.095111 
1 1 1  -13    0   16 o   16.762   7.1313   4.2202   33.380   8.0449   38.952  -6.3531   64.765   18.365   7.7530   21.436   9.5093 -3.070986 12.26933 
1 1 1  -13    1    1 o   78.668   7.3904  512.210   91.645  570.848  188.043  493.944  104.953   78.645   15.542   76.694   8.7354 1.950951 17.82830 
1 1 1  -13    1    2 o   62.206   17.134  370.295  175.417  370.295  175.417   0.0000   0.0000   62.206   17.134  ?   ?  0.000000 17.13392 
1 1 1  -13    1    3 o   34.757   8.8218  104.182   48.990  -2.0072  176.186  113.080   51.002   35.838   15.801   36.191   8.8978 -0.3530045 18.13434 
1 1 1  -13    1    5 f   60.948   5.1225  302.684   49.336  258.353  175.524  306.487   51.409   52.442   17.693   61.284   5.3118 -8.842190 18.47315 
1 1 1  -13    1    6 o  131.535   8.4598  1442.93  176.547  1371.43  245.587  1519.39  253.974  125.092   12.475  131.959   12.205 -6.867538 17.45233 
1 1 1  -13    1   15 o   23.754   7.9443   46.630   35.384   46.630   35.384   0.0000   0.0000   23.754   7.9443  ?   ?  0.000000 7.944279 
1 1 1  -13    1   16 o   48.548   6.0212  200.240   45.624  466.710  107.584  141.808   50.379   71.443   9.6913   39.697   8.2268 31.74552 12.71223 
1 1 1  -13    2    1 o  116.296   13.909  1206.41  252.881  1206.41  252.881   0.0000   0.0000  116.296   13.909  ?   ?  0.000000 13.90867 
1 1 1  -13    2    2 o  105.256   8.2027  921.735  136.624  800.260  194.967  1038.94  191.511   94.984   13.228  109.983   11.067 -14.99866 17.24718 
1 1 1  -13    2    3 o   38.361   15.331   91.700  141.828   91.700  141.828   0.0000   0.0000   38.361   15.331  ?   ?  0.000000 15.33137 
1 1 1  -13    2    4 o   80.127   7.8122  534.444   98.574  402.162  179.217  591.822  118.032   64.563   17.123   83.816   8.9680 -19.25314 19.32934 
1 1 1  -13    2    5 o   36.154   4.6508  107.239   26.198  137.062  137.211  106.111   26.689   41.432   15.463   35.933   4.7747 5.499058 16.18345 
1 1 1  -13    2   16 o   51.779   8.1483  239.655   65.072  239.655   65.072   0.0000   0.0000   51.779   8.1483  ?   ?  0.000000 8.148338 
1 1 1  -13    3    1 o   72.432   15.571  490.692  174.546  490.692  174.546   0.0000   0.0000   72.432   15.571  ?   ?  0.000000 15.57138 
1 1 1  -13    3    2 o   52.569   7.4458  231.587   60.686  166.734  150.356  244.208   66.329   44.402   16.256   53.827   7.9663 -9.425362 18.10268 
1 1 1  -13    3    3 o  158.931   13.905  2256.73  348.934   0.0000   0.0000  2256.73  348.934  ?   ?   158.931   13.905 0.000000 13.90466 
1 1 1  -13    3    4 o   81.677   7.0924  551.929   91.479  500.528  156.886  578.408  112.603   74.251   13.753   82.923   8.6404 -8.671997 16.24237 
1 1 1  -13    3   16 o   13.330   6.0165 -11.0885   27.160 -11.0885   27.160   0.0000   0.0000   13.330   6.0165  ?   ?  0.000000 6.016457 
1 1 1  -13    4    1 o  138.815   13.447  1720.19  293.997  1720.19  293.997   0.0000   0.0000  138.815   13.447  ?   ?  0.000000 13.44684 
1 1 1  -13    4    2 o  117.942   12.840  1233.23  237.640  1233.23  237.640   0.0000   0.0000  117.942   12.840  ?   ?  0.000000 12.83976 
1 1 1  -13    4    3 o   91.097   7.9007  692.439  113.662  586.456  189.355  752.134  142.112   79.010   15.579   94.002   9.6135 -14.99208 18.30652 
1 1 1  -13    4    4 o   83.893   6.8274  581.530   90.565  478.890  111.803  777.416  154.453   74.815   9.5898   95.071   10.353 -20.25640 14.11185 
1 1 1  -13    5    1 o   62.147   9.8969  334.526   94.813  334.526   94.813   0.0000   0.0000   62.147   9.8969  ?   ?  0.000000 9.896873 
1 1 1  -13    5    2 o  131.401   7.1726  1428.16  149.760  1370.01  181.378  1552.72  265.464  127.406   8.9829  132.110   12.757 -4.703674 15.60216 
1 1 1  -13    5    3 o  121.773   8.2395  1241.55  159.095  1338.92  281.482  1195.84  192.853  120.263   15.000  117.904   10.360 2.358788 18.23016 
1 1 1  -13    5    4 o   73.132   6.9095  443.887   79.642  431.835  156.581  448.094   92.501   67.658   14.911   72.966   8.0839 -5.308060 16.96173 
1 1 1  -13    5    5 o  124.137   12.068  1361.68  235.930  1361.68  235.930   0.0000   0.0000  124.137   12.068  ?   ?  0.000000 12.06816 
1 1 1  -13    6    1 o   93.572   9.8774  753.272  145.191  753.272  145.191   0.0000   0.0000   93.572   9.8774  ?   ?  0.000000 9.877408 
1 1 1  -13    6    2 o   31.263   6.7702   83.393   32.782  175.769   59.329   42.793   39.332   45.135   8.5541   23.771   8.3619 21.36440 11.96218 
1 1 1  -13    6    3 o  105.554   10.014  959.271  166.572   0.0000   0.0000  959.271  166.572  ?   ?   105.554   10.014 0.000000 10.01360 
1 1 1  -13    6    4 o  109.198   6.3641  982.170  110.366  893.611  118.965  1529.14  295.657  103.659   7.2408  128.223   14.723 -24.56411 16.40744 
1 1 1  -13    6    5 o   29.009   9.4153   70.436   49.828   70.436   49.828   0.0000   0.0000   29.009   9.4153  ?   ?  0.000000 9.415332 
1 1 1  -13    7    1 o   27.380   7.6143   64.373   34.460   58.865   58.163   67.352   42.777   27.919   10.127   28.143   8.6721 -0.2237034 13.33287 
1 1 1  -13    7    2 o   50.180   6.3070  209.857   49.365  150.476   64.275  295.260   77.082   41.156   9.9099   58.750   8.4706 -17.59414 13.03682 
1 1 1  -13    7    3 o   38.841   6.3635  126.952   38.057  163.763   60.996  103.488   48.699   43.244   9.1298   34.369   8.8348 8.874588 12.70459 
1 1 1  -13    7    4 o   85.934   6.2931  609.789   85.657  527.426   97.056  899.927  182.163   79.170   7.7867  100.734   11.546 -21.56404 13.92632 
1 1 1  -13    7    5 o   79.285   7.7060  528.351   96.220  528.351   96.220   0.0000   0.0000   79.285   7.7060  ?   ?  0.000000 7.705964 
1 1 1  -13    7    6 o   58.900   7.1948  291.461   66.188  291.461   66.188   0.0000   0.0000   58.900   7.1948  ?   ?  0.000000 7.194793 
1 1 1  -13    7   13 o   48.754   5.3377  200.827   40.830  200.827   40.830   0.0000   0.0000   48.754   5.3377  ?   ?  0.000000 5.337712 
1 1 1  -13    8    1 o   44.189   7.1037  165.611   48.373  151.532   76.215  175.108   62.596   40.819   11.314   44.697   9.0896 -3.878769 14.51296 
1 1 1  -13    8    2 o   26.972   8.2259   61.856   38.606   97.960   66.313   43.346   47.482   33.568   10.859   24.691   9.1197 8.876297 14.18013 
1 1 1  -13    8    3 o   41.781   6.7597  147.544   43.509  125.377   59.692  172.669   63.551   37.530   9.8481   44.312   9.2886 -6.781536 13.53748 
1 1 1  -13    8    4 o   96.797   7.2801  783.049  111.576  678.338  117.650  1719.37  351.810   89.419   8.3454  131.639   17.164 -42.21989 19.08521 
1 1 1  -13    8    5 o   60.954   8.4709  318.649   80.131  318.649   80.131   0.0000   0.0000   60.954   8.4709  ?   ?  0.000000 8.470941 
1 1 1  -13    8    6 o   53.651   18.079  304.609  183.268  304.609  183.268   0.0000   0.0000   53.651   18.079  ?   ?  0.000000 18.07924 
1 1 1  -13    8    7 o   14.632   6.5605 -12.1608   31.691 -12.1608   31.691   0.0000   0.0000   14.632   6.5605  ?   ?  0.000000 6.560500 
1 1 1  -13    8    8 o   43.025   7.4697  160.051   49.402  160.051   49.402   0.0000   0.0000   43.025   7.4697  ?   ?  0.000000 7.469676 
1 1 1  -13    8    9 o   25.487   7.6439   56.340   33.542   56.340   33.542   0.0000   0.0000   25.487   7.6439  ?   ?  0.000000 7.643904 
1 1 1  -13    8   10 o   69.146   5.9782  401.195   65.284  401.195   65.284   0.0000   0.0000   69.146   5.9782  ?   ?  0.000000 5.978206 
1 1 1  -13    8   11 o   31.000   6.5643   84.063   31.447   84.063   31.447   0.0000   0.0000   31.000   6.5643  ?   ?  0.000000 6.564254 
1 1 1  -13    8   12 o   31.689   6.3091   88.174   30.768  123.004   36.862   8.1619   55.870   37.531   6.3865   20.913   9.0649 16.61796 11.08869 
1 1 1  -13    9    1 o   41.320   8.2085  148.394   52.192   72.347   72.254  231.363   75.471   30.556   11.256   51.196   9.5947 -20.64008 14.79065 
1 1 1  -13    9    2 o   76.304   6.4413  484.132   77.663  430.405   98.117  574.262  127.081   70.623   8.9084   80.907   10.065 -10.28369 13.44122 
1 1 1  -13    9    3 o  109.446   7.4730  1006.50  129.676  887.436  139.247  1784.41  355.929  101.866   8.6520  132.901   17.194 -31.03535 19.24790 
1 1 1  -13    9    4 o   99.490   10.151  870.661  158.825  870.661  158.825   0.0000   0.0000   99.490   10.151  ?   ?  0.000000 10.15075 
1 1 1  -13    9    5 o   69.009   8.3247  410.263   89.780  410.263   89.780   0.0000   0.0000   69.009   8.3247  ?   ?  0.000000 8.324673 
1 1 1  -13    9    6 o   54.148   8.3606  255.903   69.883  255.903   69.883   0.0000   0.0000   54.148   8.3606  ?   ?  0.000000 8.360626 
1 1 1  -13    9    7 o   55.487   7.6004  265.876   65.497  265.876   65.497   0.0000   0.0000   55.487   7.6004  ?   ?  0.000000 7.600394 
1 1 1  -13    9    8 o   53.007   7.7925  244.876   63.918  244.876   63.918   0.0000   0.0000   53.007   7.7925  ?   ?  0.000000 7.792531 
1 1 1  -13    9    9 o   40.295   15.687  167.710  145.050  167.710  145.050   0.0000   0.0000   40.295   15.687  ?   ?  0.000000 15.68660 
1 1 1  -13    9   10 o   36.953   13.664  139.989  106.642  139.989  106.642   0.0000   0.0000   36.953   13.664  ?   ?  0.000000 13.66352 
1 1 1  -13    9   11 o   53.352   6.3339  246.496   52.847  452.570   81.257   95.439   69.570   71.695   7.2031   31.329   11.110 40.36597 13.24080 
1 1 1  -13   10    1 o  131.768   11.637  1585.63  242.059  1255.18  316.996  2047.80  374.886  106.277   19.416  140.238   17.115 -33.96073 25.88226 
1 1 1  -13   10    2 o   51.300   6.9741  224.100   55.585  190.811   73.019  269.978   85.719   45.666   10.274   54.582   10.222 -8.916191 14.49240 
1 1 1  -13   10    3 o   84.160   7.4246  603.283   98.644  492.883  109.901  1060.89  223.750   74.578   9.4511  104.496   13.759 -29.91821 16.69235 
1 1 1  -13   10    4 o   77.493   7.1672  511.159   87.585  421.823   92.657  1260.87  268.418   69.436   8.5466  110.694   15.638 -41.25765 17.82130 
1 1 1  -13   10    5 o   25.159   8.9431   51.005   45.104   51.005   45.104   0.0000   0.0000   25.159   8.9431  ?   ?  0.000000 8.943101 
1 1 1  -13   10    6 o   23.639   9.0489   38.948   47.677   38.948   47.677   0.0000   0.0000   23.639   9.0489  ?   ?  0.000000 9.048932 
1 1 1  -13   10    7 o   24.878   8.7920   50.884   43.532   50.884   43.532   0.0000   0.0000   24.878   8.7920  ?   ?  0.000000 8.792014 
1 1 1  -13   10    8 o   26.013   8.8360   58.723   43.780   58.723   43.780   0.0000   0.0000   26.013   8.8360  ?   ?  0.000000 8.835996 
1 1 1  -13   10    9 o   45.963   7.7518  189.827   54.808  255.155   65.659   39.712   99.530   53.254   7.9754   27.973   12.112 25.28027 14.50207 
1 1 1  -13   10   10 o   29.262   8.0000   79.593   38.409  103.732   46.737   29.372   67.412   33.043   8.7351   24.010   10.171 9.032658 13.40720 
1 1 1  -13   11    1 o   63.795   7.0745  349.206   70.774  307.387   87.376  428.990  120.686   58.025   9.7892   67.044   11.712 -9.019035 15.26430 
1 1 1  -13   11    2 o   56.755   11.409  307.645   99.703   93.244  123.073  717.015  170.061   34.360   14.079   85.518   12.866 -51.15807 19.07244 
1 1 1  -13   11    3 f   40.603   7.8041  146.019   48.705   88.894   54.063  392.163  112.222   31.167   9.7733   64.211   11.374 -33.04340 14.99592 
1 1 1  -13   11    4 o  136.729   14.604  1942.12  313.558   0.0000   0.0000  1942.12  313.558  ?   ?   136.729   14.604 0.000000 14.60367 
1 1 1  -13   11    5 o   40.387   8.6094  148.430   53.766  148.430   53.766   0.0000   0.0000   40.387   8.6094  ?   ?  0.000000 8.609386 
1 1 1  -13   11    6 o   23.264   8.6635   41.684   43.026   41.684   43.026   0.0000   0.0000   23.264   8.6635  ?   ?  0.000000 8.663539 
1 1 1  -13   11    7 o   43.607   8.9477  177.659   60.148  177.659   60.148   0.0000   0.0000   43.607   8.9477  ?   ?  0.000000 8.947652 
1 1 1  -13   11    8 o   28.353   8.6291   75.671   42.516  100.970   50.143   10.967   80.192   32.304   9.2561   23.862   10.584 8.442453 14.06014 
1 1 1  -13   12    1 o   39.087   8.9152  141.414   54.351  125.053   64.584  181.124  100.618   35.905   10.568   41.243   13.379 -5.337540 17.04943 
1 1 1  -13   12    2 f   54.069   7.4159  257.166   62.270  201.842   69.736  474.839  138.326   46.266   9.7572   67.662   13.291 -21.39676 16.48815 
1 1 1  -13   12    3 o   34.706   8.5426  111.607   46.971   76.774   52.916  241.037  102.001   28.878   9.7148   47.543   13.053 -18.66446 16.27152 
1 1 1  -13   12    4 o   48.758   11.844  244.635   91.199  155.353   93.714  1841.31  396.309   37.949   12.928  106.814   23.863 -68.86507 27.13986 
1 1 1  -13   12    5 o   21.947   10.111 -23.0388   81.887 -23.0388   81.887   0.0000   0.0000   21.947   10.111  ?   ?  0.000000 10.11051 
1 1 1  -13   12    6 o   28.018   8.9090   74.660   44.786   94.086   52.903   25.526   84.137   30.917   9.6635   25.085   10.994 5.832132 14.63731 
1 1 1  -13   13    1 o   36.002   10.523  133.363   64.229   75.774   73.993  309.406  129.368   28.622   11.187   49.389   15.057 -20.76737 18.75781 
1 1 1  -13   13    2 o   20.716   8.8895   15.190   52.679   15.190   52.679   0.0000   0.0000   20.716   8.8895  ?   ?  0.000000 8.889503 
1 1 1  -13   13    3 o   47.041   8.3970  208.146   60.693  152.666   64.076  692.301  189.287   38.645   10.234   72.521   16.708 -33.87628 19.59275 
1 1 1  -12  -13    1 o   44.341   11.086  186.327   78.199   95.765  127.540  240.881   98.988   35.158   14.361   49.554   12.519 -14.39594 19.05166 
1 1 1  -12  -13    2 o   31.818   14.658 -25.5589  172.099   0.0000   0.0000 -25.5589  172.099  ?   ?    31.818   14.658 0.000000 14.65777 
1 1 1  -12  -13    3 o   36.848   11.980  128.382   80.659   0.0000   0.0000  128.382   80.659  ?   ?    36.848   11.980 0.000000 11.98016 
1 1 1  -12  -13    4 o   42.645   10.928  171.271   74.670   2.3144  127.522  259.427   92.113   29.505   13.199   52.450   11.341 -22.94466 17.40214 
1 1 1  -12  -13    5 o   29.347   10.615   71.753   63.833   56.735  126.858   76.845   73.866   32.556   13.878   30.546   11.356 2.009798 17.93190 
1 1 1  -12  -13    6 o   25.405   10.032   41.612   60.042  113.568  121.581   18.403   69.049   36.191   14.280   24.196   10.274 11.99466 17.59218 
1 1 1  -12  -13    7 o   29.841   10.511   77.165   62.170   54.223  121.524   85.298   72.356   31.811   13.572   31.306   11.305 0.5045052 17.66323 
1 1 1  -12  -13    8 o   35.393   10.479  117.588   63.334   57.142  114.678  144.117   75.972   31.411   13.284   38.651   11.484 -7.239197 17.55988 
1 1 1  -12  -12    1 o   42.190   11.718  164.988   81.667 -67.8238  129.369  319.227  105.299   27.035   12.543   59.046   11.594 -32.01163 17.08115 
1 1 1  -12  -12    2 o   45.591   15.803  202.910  140.238  202.910  140.238   0.0000   0.0000   45.591   15.803  ?   ?  0.000000 15.80319 
1 1 1  -12  -12    3 o   27.530   10.389   53.949   62.279 -11.8852  129.414   73.791   71.047   29.760   13.306   30.610   11.179 -0.8495865 17.37899 
1 1 1  -12  -12    4 o   36.405   14.743   91.212  133.039   91.212  133.039   0.0000   0.0000   36.405   14.743  ?   ?  0.000000 14.74274 
1 1 1  -12  -12    5 o   47.907   10.896  208.983   81.382   52.435  133.619  301.300  102.609   33.801   14.319   57.338   11.618 -23.53700 18.43929 
1 1 1  -12  -12    6 o   23.746   9.6509   26.348   57.238 -48.4513  141.264   41.041   62.608   29.108   13.361   26.036   10.256 3.071243 16.84332 
1 1 1  -12  -12    7 f   28.118   10.073   62.798   57.332  144.297  168.336   52.104   60.978   41.360   16.642   27.085   10.266 14.27473 19.55309 
1 1 1  -12  -12    8 o   46.657   9.4801  194.790   68.144  178.928  178.950  197.481   73.697   43.469   17.270   46.618   10.195 -3.148869 20.05466 
1 1 1  -12  -12    9 o   46.049   9.5820  191.656   68.088  106.008  165.123  209.202   74.737   38.026   16.003   47.866   10.106 -9.839634 18.92697 
1 1 1  -12  -12   10 o   25.449   9.6752   47.142   54.272   20.925  131.666   52.509   59.568   30.689   13.589   26.606   10.131 4.082617 16.94987 
1 1 1  -12  -12   11 o   40.007   9.9122  149.311   62.927   7.2880  102.960  233.995   79.504   27.094   12.006   50.091   10.295 -22.99754 15.81543 
1 1 1  -12  -11    1 o   36.731   11.103  120.123   70.568   63.694  156.921  134.428   79.008   36.733   15.537   38.651   11.763 -1.918232 19.48778 
1 1 1  -12  -11    2 o   70.908   11.168  446.024  122.131  230.388  174.747  651.930  170.759   48.836   17.577   84.508   13.092 -35.67171 21.91684 
1 1 1  -12  -11    3 f   58.989   10.436  306.763   94.602   36.152  180.584  409.119  111.061   37.064   16.179   68.251   10.542 -31.18617 19.31011 
1 1 1  -12  -11    4 o   28.737   10.698   59.743   65.590  119.259  182.128   50.874   70.308   41.612   17.098   28.206   10.938 13.40549 20.29692 
1 1 1  -12  -11    5 o   36.955   11.151  121.666   71.217   13.186  176.533  142.753   77.832   35.589   15.748   39.748   11.574 -4.159248 19.54335 
1 1 1  -12  -11    6 o   22.845   9.5133   16.047   57.432   53.931  165.295   10.846   61.248   36.700   15.747   22.937   9.7046 13.76307 18.49758 
1 1 1  -12  -11    7 o   26.143   10.020   44.864   58.498   87.147  178.156   39.754   61.932   39.217   16.569   25.956   10.208 13.26070 19.46141 
1 1 1  -12  -11    8 o   42.262   17.475  132.753  191.827  132.753  191.827   0.0000   0.0000   42.262   17.475  ?   ?  0.000000 17.47486 
1 1 1  -12  -11    9 o   39.232   9.9225  138.338   62.132  154.459  213.618  136.848   64.940   43.907   18.321   38.910   10.302 4.997150 21.01870 
1 1 1  -12  -11   10 o   55.460   9.1716  270.144   78.297  125.112  244.196  286.763   82.661   43.161   18.828   57.039   9.4142 -13.87828 21.05005 
1 1 1  -12  -11   11 f   20.822   8.8561   8.1711   51.455   72.986  212.597   4.1382   53.031   38.910   17.246   20.695   8.9009 18.21426 19.40780 
1 1 1  -12  -11   12 f   52.904   9.8433  255.222   80.003   38.160  137.632  365.995   98.321   32.106   14.066   63.407   10.057 -31.30052 17.29206 
1 1 1  -12  -11   13 o   21.273   8.7875   19.435   48.439  -2.8032   64.955   47.297   72.705   21.711   9.5824   27.059   10.919 -5.348356 14.52776 
1 1 1  -12  -10    1 f   51.085   10.649  229.449   83.955  270.303  389.790  227.461   85.973   56.739   24.259   50.742   10.944 5.997223 26.61377 
1 1 1  -12  -10    2 o  114.783   9.7563  1117.14  176.926  998.293  434.664  1140.74  193.699   89.922   27.633  115.354   10.648 -25.43221 29.61351 
1 1 1  -12  -10    3 o   26.053   10.322   35.839   63.762  279.977  392.606   29.226   64.619   57.437   24.447   25.472   10.289 31.96540 26.52375 
1 1 1  -12  -10    4 o   72.458   26.557  633.932  401.481  633.932  401.481   0.0000   0.0000   72.458   26.557  ?   ?  0.000000 26.55749 
1 1 1  -12  -10    5 o  107.566   10.839  996.421  183.422  838.956  387.192  1041.98  208.275   83.681   26.141  108.983   12.190 -25.30269 28.84380 
1 1 1  -12  -10    6 o   90.809   9.5750  701.831  136.596  545.565  348.391  730.217  148.485   68.443   24.792   92.220   10.269 -23.77690 26.83448 
1 1 1  -12  -10    7 o   65.126   20.830  454.492  244.547  564.019  338.289  334.607  353.923   68.992   24.496   57.708   23.787 11.28427 34.14472 
1 1 1  -12  -10    8 o   45.853   20.084  105.683  280.401   0.0000   0.0000  105.683  280.401  ?   ?    45.853   20.084 0.000000 20.08366 
1 1 1  -12  -10    9 o   42.634   17.843  121.453  203.475   0.0000   0.0000  121.453  203.475  ?   ?    42.634   17.843 0.000000 17.84301 
1 1 1  -12  -10   10 o   60.919   17.140  382.327  173.556   0.0000   0.0000  382.327  173.556  ?   ?    60.919   17.140 0.000000 17.14013 
1 1 1  -12  -10   11 o   33.292   14.231   43.435  134.091   0.0000   0.0000   43.435  134.091  ?   ?    33.292   14.231 0.000000 14.23142 
1 1 1  -12  -10   12 o   51.920   10.940  246.671   87.735  421.348  118.662   36.030  130.307   67.961   11.347   32.259   13.913 35.70195 17.95356 
1 1 1  -12  -10   13 f   27.135   10.429   52.646   63.488   73.311   74.207  -3.7875  122.632   30.308   11.360   28.871   12.928 1.437275 17.20946 
1 1 1  -12  -10   14 o   29.826   13.158   24.063  122.338   0.0000   0.0000   24.063  122.338  ?   ?    29.826   13.158 0.000000 13.15817 
1 1 1  -12   -9    1 o   88.989   19.006  772.721  261.564  1135.68  467.284  607.105  315.648   96.992   28.392   74.702   23.641 22.29028 36.94586 
1 1 1  -12   -9    2 o   98.372   12.581  847.798  192.882  249.492  377.620  1059.00  224.358   56.820   24.072  109.689   13.082 -52.86859 27.39654 
1 1 1  -12   -9    3 o   46.087   19.394  116.221  242.513  273.311  396.966   22.681  306.321   58.164   24.663   45.794   20.474 12.36919 32.05357 
1 1 1  -12   -9    4 o   49.725   10.441  215.690   80.176   0.0000   0.0000  215.690   80.176  ?   ?    49.725   10.441 0.000000 10.44131 
1 1 1  -12   -9    5 o   41.369   10.701  150.380   71.143 -28.7294  343.039  158.430   72.724   46.057   21.021   42.445   10.735 3.612293 23.60323 
1 1 1  -12   -9    6 o   58.946   8.9897  295.255   81.847  538.818  353.406  281.451   84.135   69.417   24.995   57.312   9.5389 12.10490 26.75354 
1 1 1  -12   -9    7 o   64.543   9.3402  354.804   93.358  284.286  342.090  360.479   97.042   56.878   23.409   64.925   9.6657 -8.047020 25.32565 
1 1 1  -12   -9    8 f   45.448   10.019  180.531   70.678   95.846  343.442  184.276   72.223   49.489   21.929   45.887   10.138 3.601509 24.15871 
1 1 1  -12   -9    9 o   66.272   9.5413  376.589   97.949 -57.3449  337.267  416.559  102.361   44.107   20.390   69.805   9.4353 -25.69795 22.46678 
1 1 1  -12   -9   10 f   60.213   9.1543  311.792   85.149  115.356  317.250  327.041   88.392   47.810   21.135   61.635   9.2789 -13.82574 23.08260 
1 1 1  -12   -9   11 o   57.618   9.3266  288.471   82.784   94.220  272.498  308.222   86.890   44.423   19.616   59.522   9.4694 -15.09925 21.78184 
1 1 1  -12   -9   12 o   43.061   11.532  170.664   80.793  170.664   80.793   0.0000   0.0000   43.061   11.532  ?   ?  0.000000 11.53228 
1 1 1  -12   -9   14 o   25.538   9.5035   48.410   51.754   80.343  208.857   46.321   53.420   38.866   17.167   25.431   9.6156 13.43480 19.67652 
1 1 1  -12   -9   15 o   39.194   8.2895  137.760   50.203  156.619   74.231  121.863   68.153   40.320   11.162   35.810   10.931 4.510849 15.62319 
1 1 1  -12   -8    1 o  134.522   19.705  1759.21  410.271   0.0000   0.0000  1759.21  410.271  ?   ?   134.522   19.705 0.000000 19.70518 
1 1 1  -12   -8    2 o   99.712   10.211  844.695  160.105  478.660  377.824  924.809  176.759   66.589   25.477  103.995   10.814 -37.40604 27.67745 
1 1 1  -12   -8    3 o   92.905   9.8325  731.053  143.489  526.542  370.067  767.240  155.667   68.953   25.461   94.840   10.465 -25.88670 27.52813 
1 1 1  -12   -8    4 f   42.648   9.5896  157.770   63.650  356.150  344.859  150.774   64.762   60.600   24.006   41.602   9.9026 18.99819 25.96849 
1 1 1  -12   -8    5 o  124.163   9.5209  1296.89  187.119  996.667  354.201  1413.11  220.381   97.021   23.202  128.665   10.840 -31.64326 25.60880 
1 1 1  -12   -8    6 o  116.146   7.5703  1114.20  139.478  1609.62  447.097  1060.79  146.804  123.767   23.508  112.980   8.2024 10.78643 24.89761 
1 1 1  -12   -8    7 o   58.511   8.6395  289.699   78.204  371.921  326.263  284.687   80.552   60.889   23.576   57.848   9.0247 3.040623 25.24394 
1 1 1  -12   -8    8 o   75.581   8.1233  477.296   96.392  676.612  356.299  461.556  100.126   76.948   25.187   74.096   8.6338 2.851089 26.62582 
1 1 1  -12   -8    9 o   49.358   9.1313  209.218   69.241  172.994  328.630  210.901   70.831   51.890   22.233   49.494   9.3140 2.396111 24.10510 
1 1 1  -12   -8   10 o   46.067   9.2700  183.553   65.756  274.612  322.207  179.596   67.169   55.559   22.775   45.456   9.5670 10.10296 24.70254 
1 1 1  -12   -8   11 o   32.781   9.8176   92.827   55.359 -223.2339  308.717  103.328   56.271   38.066   18.174   34.414   9.7867 3.651722 20.64193 
1 1 1  -12   -8   12 f   21.591   8.2722   28.526   39.865   33.779   66.526   25.583   49.796   25.953   10.455   22.725   9.0837 3.227852 13.84983 
1 1 1  -12   -8   13 f   74.436   6.7766  462.679   79.576  683.097  156.219  385.447   92.472   87.204   11.513   66.812   8.8987 20.39249 14.55093 
1 1 1  -12   -8   14 o   35.036   10.004  110.537   58.679   0.0000   0.0000  110.537   58.679  ?   ?    35.036   10.004 0.000000 10.00448 
1 1 1  -12   -8   15 o   64.241   6.7837  349.134   68.459  385.778  103.769  320.894   91.095   65.286   10.307   59.713   9.9121 5.573677 14.29981 
1 1 1  -12   -8   16 o   20.435   8.4934   15.917   45.655   59.101   73.250 -11.5148   58.381   28.266   11.106   19.987   8.9369 8.279135 14.25537 
1 1 1  -12   -7    1 o  125.251   13.814  1386.23  271.382  1442.97  452.536  1354.36  339.129  115.713   25.230  119.590   18.366 -3.876793 31.20704 
1 1 1  -12   -7    2 o   67.459   9.1708  384.616   96.118  371.027  358.939  385.666   99.762   61.943   24.506   67.399   9.5468 -5.456905 26.30008 
1 1 1  -12   -7    3 o   30.476   10.304   74.310   59.528 -58.4749  326.934   78.863   60.540   44.648   20.432   31.174   10.391 13.47452 22.92289 
1 1 1  -12   -7    4 o   40.194   10.135  140.774   64.963   63.450  320.865  144.079   66.337   48.208   21.286   40.643   10.238 7.565182 23.62050 
1 1 1  -12   -7    5 f   96.343   9.4160  781.082  142.845  624.096  334.117  816.194  158.015   75.455   24.370   98.036   10.257 -22.58191 26.44059 
1 1 1  -12   -7    6 o   23.272   9.1757   27.816   50.161  171.856  288.154   23.315   50.939   50.824   21.249   22.853   9.1687 27.97093 23.14273 
1 1 1  -12   -7    7 o   41.255   9.4833  147.661   61.097   56.865  296.577  151.685   62.436   46.406   20.479   41.798   9.5711 4.607578 22.60529 
1 1 1  -12   -7    8 o   63.602   7.5557  337.135   75.150  737.176  341.762  316.809   77.035   81.287   24.404   61.452   8.0532 19.83530 25.69884 
1 1 1  -12   -7    9 o   45.434   8.6555  176.706   60.434  518.820  319.843  164.040   61.542   68.678   23.863   43.585   9.1442 25.09244 25.55466 
1 1 1  -12   -7   10 o  114.149   8.4384  1087.09  152.549  1017.80  338.449  1104.76  170.893   98.829   22.033  114.448   9.4460 -15.61922 23.97206 
1 1 1  -12   -7   11 o   39.109   17.826 -48.6386  245.663 -90.3991  301.802   33.363  422.913   41.478   19.214   50.673   23.208 -9.195362 30.12927 
1 1 1  -12   -7   12 o   50.911   6.4281  215.385   51.035  257.845   83.433  189.999   64.511   54.395   9.9844   46.910   8.9484 7.484303 13.40751 
1 1 1  -12   -7   13 o   66.222   6.1914  362.923   64.638  511.869  117.064  297.595   77.528   76.855   9.7705   58.968   8.4873 17.88682 12.94205 
1 1 1  -12   -7   14 o   18.237   8.0321  -8.0059   45.400   0.0000   0.0000  -8.0059   45.400  ?   ?    18.237   8.0321 0.000000 8.032134 
1 1 1  -12   -7   15 o   42.406   9.5728  161.588   63.214  205.918  225.081  157.792   65.865   46.111   18.984   41.702   10.026 4.409328 21.46869 
1 1 1  -12   -7   16 o   77.466   6.7702  507.856   82.812  664.092  150.790  440.384   99.093   84.441   11.494   70.576   9.0083 13.86488 14.60379 
1 1 1  -12   -7   17 o   31.743   9.4655   93.337   51.542  112.349   80.709   80.244   66.979   34.269   11.982   30.123   10.877 4.145849 16.18272 
1 1 1  -12   -6    1 o  147.111   13.357  1888.82  309.997  1566.54  391.806  2428.26  506.898  127.576   19.904  158.248   20.569 -30.67210 28.62270 
1 1 1  -12   -6    2 o   60.553   18.754  351.947  199.773  310.219  322.466  377.937  254.493   58.948   23.257   62.034   21.301 -3.085384 31.53784 
1 1 1  -12   -6    3 o  111.784   10.291  1055.67  181.431  778.311  323.591  1182.83  219.112   86.472   23.044  117.318   11.873 -30.84629 25.92307 
1 1 1  -12   -6    4 o   79.078   7.6737  517.612   95.571  543.370  319.866  515.087  100.145   71.607   23.885   78.726   8.0904 -7.118881 25.21832 
1 1 1  -12   -6    5 o   51.938   8.8995  229.222   71.073  316.966  303.629  224.135   73.103   58.697   22.739   51.212   9.2918 7.485821 24.56390 
1 1 1  -12   -6    6 o   88.381   7.8630  647.416  109.687  844.647  326.366  622.301  116.462   90.044   22.723   86.334   8.5707 3.710587 24.28586 
1 1 1  -12   -6    7 o   72.980   7.8649  443.213   90.105  409.885  288.291  446.821   94.857   63.356   22.600   73.118   8.2794 -9.761940 24.06921 
1 1 1  -12   -6    8 o  104.038   9.5190  912.240  156.211  515.243  283.313  1085.65  187.245   69.826   22.429  112.914   10.518 -43.08811 24.77287 
1 1 1  -12   -6    9 o   44.182   18.297  116.142  210.768   93.651  275.662  147.793  327.017   46.586   20.164   50.994   22.017 -4.408535 29.85556 
1 1 1  -12   -6   10 o   54.442   19.632  282.322  218.117  372.246  278.471  139.582  350.846   60.403   22.121   51.445   22.501 8.957691 31.55368 
1 1 1  -12   -6   11 o   60.034   22.691  367.206  297.409  367.206  297.409   0.0000   0.0000   60.034   22.691  ?   ?  0.000000 22.69071 
1 1 1  -12   -6   12 o   58.780   6.2139  284.965   57.375  314.443   92.140  266.295   73.327   60.350   9.9166   56.022   8.4705 4.327354 13.04183 
1 1 1  -12   -6   13 o   91.253   8.0661  698.127  116.193  699.211  328.539  697.972  124.221   77.077   24.080   90.902   8.6727 -13.82530 25.59440 
1 1 1  -12   -6   14 f   23.397   8.1060   42.526   36.895   83.391   63.037   21.233   45.503   31.455   10.603   21.481   8.6490 9.974144 13.68321 
1 1 1  -12   -6   15 o   19.809   7.8572   20.125   36.986   34.631   62.756   12.405   45.781   25.353   10.175   20.398   8.4940 4.955542 13.25444 
1 1 1  -12   -6   16 o   53.721   6.7148  244.271   56.280  283.717   89.996  218.937   72.123   55.837   10.490   49.456   9.4880 6.381130 14.14439 
1 1 1  -12   -6   17 o  107.328   11.508  1088.53  193.939   0.0000   0.0000  1088.53  193.939  ?   ?   107.328   11.508 0.000000 11.50836 
1 1 1  -12   -5    1 o   60.817   22.704  349.159  295.837  349.159  295.837   0.0000   0.0000   60.817   22.704  ?   ?  0.000000 22.70375 
1 1 1  -12   -5    2 o   71.654   16.846  478.768  189.285  265.669  289.151  638.566  250.392   56.214   22.073   81.145   19.572 -24.93062 29.50061 
1 1 1  -12   -5    3 o  164.079   9.4603  2243.86  246.536  1907.97  378.699  2490.92  324.786  144.889   16.692  170.700   12.005 -25.81100 20.56073 
1 1 1  -12   -5    4 o   44.663   8.7513  170.005   60.113  150.232  271.696  171.023   61.641   49.831   20.716   44.744   8.9498 5.087299 22.56696 
1 1 1  -12   -5    5 o   87.913   19.065  741.810  259.639   0.0000   0.0000  741.810  259.639  ?   ?    87.913   19.065 0.000000 19.06517 
1 1 1  -12   -5    6 o   82.157   8.2646  561.366  106.831   0.0000   0.0000  561.366  106.831  ?   ?    82.157   8.2646 0.000000 8.264571 
1 1 1  -12   -5    7 o   70.781   8.3315  418.701   92.259  207.300  253.553  450.961   99.049   51.522   20.529   73.372   8.6284 -21.84944 22.26876 
1 1 1  -12   -5    8 f   94.701   7.7380  742.377  115.862  658.564  279.146  759.820  127.349   80.060   21.434   95.483   8.4491 -15.42326 23.03922 
1 1 1  -12   -5    9 o   80.031   8.0984  533.986  101.953  428.014  256.029  553.957  111.146   64.552   21.362   81.257   8.7115 -16.70479 23.06964 
1 1 1  -12   -5   10 o   20.349   7.9424   22.054   37.259  295.992  253.677   16.014   37.667   55.783   20.985   19.576   7.8736 36.20760 22.41310 
1 1 1  -12   -5   11 o   83.922   8.5073  590.850  112.304  505.731  274.979  607.890  123.032   68.713   22.100   84.763   9.2502 -16.05019 23.95740 
1 1 1  -12   -5   12 o   98.911   6.4899  803.127  101.821  1101.60  197.983  695.794  118.726  112.975   11.132   91.233   8.2480 21.74178 13.85431 
1 1 1  -12   -5   13 o  102.068   9.2883  882.348  149.559   0.0000   0.0000  882.348  149.559  ?   ?   102.068   9.2883 0.000000 9.288264 
1 1 1  -12   -5   14 o   21.018   7.7321   30.319   34.076   28.355   55.400   31.513   43.219   23.904   9.5720   22.538   8.6183 1.366590 12.88011 
1 1 1  -12   -5   15 o   49.083   10.132  215.510   76.689  260.223   85.637   34.452  172.326   53.951   10.328   35.752   15.700 18.19983 18.79212 
1 1 1  -12   -5   16 o   70.764   6.6931  420.479   74.649  563.450  131.224  352.077   90.767   79.196   10.659   63.279   9.2675 15.91639 14.12449 
1 1 1  -12   -5   17 o   40.829   7.8665  146.778   49.371  102.105   66.453  201.814   73.759   33.360   10.875   46.740   10.182 -13.37988 14.89780 
1 1 1  -12   -5   18 o   24.139   8.9726   45.247   46.107   49.508   66.887   41.389   63.644   26.549   10.555   25.397   10.228 1.152609 14.69734 
1 1 1  -12   -4    1 o   43.734   15.900  153.380  143.485  171.449  252.734  144.785  174.299   50.130   20.313   44.656   17.248 5.473736 26.64820 
1 1 1  -12   -4    2 f  109.284   11.648  1020.83  199.901  887.733  289.455  1142.18  276.401   96.340   19.506  112.666   15.817 -16.32555 25.11260 
1 1 1  -12   -4    3 o  134.720   14.968  1609.62  316.188   0.0000   0.0000  1609.62  316.188  ?   ?   134.720   14.968 0.000000 14.96759 
1 1 1  -12   -4    4 o   91.480   19.523  804.081  276.191  804.081  276.191   0.0000   0.0000   91.480   19.523  ?   ?  0.000000 19.52318 
1 1 1  -12   -4    5 o  114.777   7.7491  1084.79  141.033  964.962  280.540  1125.31  163.147  101.655   17.959  116.356   8.8572 -14.70114 20.02430 
1 1 1  -12   -4    6 o   58.975   7.4785  288.949   68.766  126.006  213.408  307.828   72.641   45.539   18.586   60.841   7.6549 -15.30160 20.10051 
1 1 1  -12   -4    7 o   79.206   7.6612  519.092   95.579  307.292  227.088  564.689  105.367   57.169   20.093   82.463   8.1160 -25.29382 21.67040 
1 1 1  -12   -4    8 o   45.050   7.4376  170.449   51.579  589.058  259.552  153.238   52.628   76.388   20.760   42.488   8.0607 33.90010 22.26990 
1 1 1  -12   -4    9 o   25.859   8.4388   53.888   40.007 -64.9134  217.301   58.057   40.703   36.743   16.754   26.635   8.4958 10.10788 18.78541 
1 1 1  -12   -4   10 o   56.268   20.493  304.284  238.523  304.284  238.523   0.0000   0.0000   56.268   20.493  ?   ?  0.000000 20.49330 
1 1 1  -12   -4   11 o   56.741   7.7481  270.193   68.289  203.398  236.680  276.259   71.323   49.888   19.848   57.284   8.0264 -7.395699 21.40959 
1 1 1  -12   -4   12 o   60.215   7.9170  304.632   74.195  131.209  262.281  319.717   77.355   47.169   20.027   61.655   8.0587 -14.48603 21.58718 
1 1 1  -12   -4   13 o   89.120   6.1617  651.249   87.050  616.129  123.833  685.557  122.394   85.228   9.2582   90.304   8.6013 -5.075890 12.63711 
1 1 1  -12   -4   14 o   99.958   7.4063  830.967  117.243  1248.68  249.661  712.784  132.797  117.395   13.584   91.510   9.2240 25.88486 16.41984 
1 1 1  -12   -4   15 o   18.882   7.5531   16.544   34.456   10.958   53.053   20.620   45.314   21.568   9.0735   21.354   8.6193 0.2143440 12.51482 
1 1 1  -12   -4   16 o   39.961   7.5705  138.114   46.487   97.553   63.706  184.310   67.987   33.159   10.634   45.354   9.6923 -12.19458 14.38842 
1 1 1  -12   -4   17 o   59.938   9.0289  317.744   83.641  343.387   92.582  203.886  195.087   61.904   9.6946   44.508   17.913 17.39606 20.36791 
1 1 1  -12   -4   18 o   31.871   8.9585   93.530   47.435  140.964   70.682   54.660   63.983   38.080   11.012   26.917   10.435 11.16259 15.17127 
1 1 1  -12   -3    1 o   74.588   13.860  493.700  158.823   0.0000   0.0000  493.700  158.823  ?   ?    74.588   13.860 0.000000 13.86007 
1 1 1  -12   -3    2 o  236.390   14.145  4869.65  530.882  4559.79  666.995  5405.25  876.930  221.246   19.088  231.531   24.099 -10.28479 30.74261 
1 1 1  -12   -3    3 o   65.634   13.379  382.072  135.309  283.392  240.949  427.526  163.529   56.260   20.581   68.547   15.340 -12.28714 25.66881 
1 1 1  -12   -3    4 o  102.587   7.1893  863.031  116.894  661.084  246.641  921.534  132.750   83.168   19.008  105.712   7.9309 -22.54475 20.59598 
1 1 1  -12   -3    5 o   42.693   17.957   77.270  207.730   77.270  207.730   0.0000   0.0000   42.693   17.957  ?   ?  0.000000 17.95714 
1 1 1  -12   -3    6 o   85.737   7.0047  603.572   94.954  412.162  198.566  660.320  108.117   65.647   18.285   89.459   7.6507 -23.81187 19.82144 
1 1 1  -12   -3    7 o   91.929   7.6813  697.722  111.598  751.321  236.584  682.383  126.563   89.871   17.130   90.389   8.8937 -0.5182800 19.30089 
1 1 1  -12   -3    8 o  127.617   8.9726  1357.11  181.478  1266.56  274.386  1427.53  241.958  119.068   14.764  128.849   11.908 -9.781029 18.96800 
1 1 1  -12   -3    9 o   44.636   7.6895  168.062   52.770   50.459  196.497  177.203   54.782   40.119   17.191   45.835   7.7709 -5.716465 18.86540 
1 1 1  -12   -3   10 o   53.626   7.4121  240.388   61.704  146.817  219.980  248.379   64.285   46.384   18.893   54.459   7.6084 -8.074863 20.36781 
1 1 1  -12   -3   11 o   93.766   8.8241  738.697  130.419  545.809  232.214  827.575  157.628   73.538   19.485   98.487   10.181 -24.94936 21.98487 
1 1 1  -12   -3   12 o   57.967   8.1153  283.392   72.976   0.0000   0.0000  283.392   72.976  ?   ?    57.967   8.1153 0.000000 8.115263 
1 1 1  -12   -3   13 o   93.596   9.4451  743.435  139.076   0.0000   0.0000  743.435  139.076  ?   ?    93.596   9.4451 0.000000 9.445078 
1 1 1  -12   -3   14 o   11.950   5.6189 -28.3567   27.412 -39.0212   43.089 -21.1067   35.528   15.272   7.1370   14.852   6.7733 0.4200716 9.839449 
1 1 1  -12   -3   15 o   80.750   6.4654  540.592   82.575  539.956  114.941  541.270  118.706   79.158   9.2797   79.045   9.6131 0.1126938 13.36132 
1 1 1  -12   -3   16 o   35.859   7.7176  111.973   42.834  108.121   61.634  115.571   59.571   34.675   10.353   35.804   10.031 -1.128654 14.41539 
1 1 1  -12   -3   17 o  111.272   11.208  1129.99  196.209  1129.99  196.209   0.0000   0.0000  111.272   11.208  ?   ?  0.000000 11.20780 
1 1 1  -12   -3   18 o   68.779   7.1199  407.913   76.977  568.978  130.255  321.470   95.423   77.871   10.776   58.408   10.635 19.46257 15.13975 
1 1 1  -12   -2    1 o  141.265   9.7929  1665.70  219.292  1581.17  322.884  1738.07  298.770  133.331   15.470  141.652   13.382 -8.320892 20.45497 
1 1 1  -12   -2    2 o   97.771   9.1831  796.742  141.530  825.136  269.706  785.952  166.260   93.670   18.707   96.203   11.035 -2.532806 21.71886 
1 1 1  -12   -2    3 o   66.880   11.093  384.402  114.191  209.414  217.563  450.939  134.156   50.991   19.375   72.101   12.094 -21.10933 22.83962 
1 1 1  -12   -2    4 o  114.366   16.437  1184.46  291.218  1184.46  291.218   0.0000   0.0000  114.366   16.437  ?   ?  0.000000 16.43674 
1 1 1  -12   -2    5 o   56.864   7.6922  269.271   67.977  159.337  193.817  284.690   72.588   46.628   18.138   58.398   8.0035 -11.77057 19.82541 
1 1 1  -12   -2    6 o   76.398   6.0458  476.331   73.070  501.423  200.594  472.492   78.461   72.959   17.469   75.942   6.5414 -2.982811 18.65348 
1 1 1  -12   -2    7 o   46.460   6.5288  178.909   47.046  217.950  173.289  175.803   48.882   49.811   17.548   45.954   6.8806 3.856297 18.84904 
1 1 1  -12   -2    8 o   97.717   6.1318  778.742   95.086  897.488  225.917  753.178  104.822  100.179   14.565   95.810   6.9055 4.368431 16.11935 
1 1 1  -12   -2    9 o   45.380   17.404  159.906  176.573  159.906  176.573   0.0000   0.0000   45.380   17.404  ?   ?  0.000000 17.40398 
1 1 1  -12   -2   10 o   46.016   15.468  188.871  134.156  187.139  205.976  190.147  176.800   48.144   18.707   47.299   17.572 0.8453217 25.66562 
1 1 1  -12   -2   11 f  144.727   10.538  1786.63  241.596   0.0000   0.0000  1786.63  241.596  ?   ?   144.727   10.538 0.000000 10.53823 
1 1 1  -12   -2   12 o   44.881   5.7967  166.490   40.527  130.884   55.470  207.260   59.355   38.805   9.1168   49.540   7.7669 -10.73559 11.97664 
1 1 1  -12   -2   13 o   77.609   6.3824  495.660   78.307  579.140  123.356  439.313  101.346   82.434   9.5592   71.929   9.0327 10.50468 13.15177 
1 1 1  -12   -2   14 f   44.131   6.3019  162.343   43.099  181.042   63.736  146.587   58.503   45.717   9.0608   41.009   9.1737 4.708488 12.89394 
1 1 1  -12   -2   15 o   48.311   9.5521  205.187   70.998   0.0000   0.0000  205.187   70.998  ?   ?    48.311   9.5521 0.000000 9.552068 
1 1 1  -12   -2   16 o   54.336   6.4106  247.525   54.488  272.823   79.523  225.136   74.809   55.700   9.2774   50.291   9.6774 5.408745 13.40601 
1 1 1  -12   -2   17 o   48.727   6.9970  202.783   52.821  150.719   63.842  315.751   94.042   40.608   9.9376   58.964   10.378 -18.35656 14.36884 
1 1 1  -12   -2   18 o   73.084   6.8583  457.474   79.013  607.755  134.465  378.218   97.650   80.612   10.724   64.149   9.8592 16.46310 14.56735 
1 1 1  -12   -1    1 o  114.039   8.0878  1071.58  146.158  1381.19  314.215  986.099  165.108  123.941   16.289  108.649   9.6271 15.29186 18.92123 
1 1 1  -12   -1    2 o   31.135   9.9333   79.709   55.640  242.094  200.588   66.173   57.913   52.721   18.847   29.351   10.156 23.36999 21.40942 
1 1 1  -12   -1    3 o  137.676   15.700  1689.29  338.608  1689.29  338.608   0.0000   0.0000  137.676   15.700  ?   ?  0.000000 15.70044 
1 1 1  -12   -1    4 o   54.995   5.8439  247.513   50.476  281.359  200.885  245.232   52.150   55.485   18.927   54.681   6.0823 0.8035240 19.88041 
1 1 1  -12   -1    5 o   74.575   6.2000  454.309   73.080  311.682  185.072  480.656   79.544   57.700   18.081   76.610   6.5733 -18.90971 19.23873 
1 1 1  -12   -1    6 o   61.330   8.7700  316.432   83.347  308.186  167.156  319.161   96.153   57.450   17.027   61.052   10.236 -3.601536 19.86684 
1 1 1  -12   -1    7 o   46.981   6.2236  182.292   45.489   0.0000   0.0000  182.292   45.489  ?   ?    46.981   6.2236 0.000000 6.223633 
1 1 1  -12   -1    8 o   85.058   5.6367  588.700   76.039  636.940  178.097  577.946   84.088   84.693   13.648   84.060   6.3178 0.6327591 15.03903 
1 1 1  -12   -1    9 o   84.668   6.5958  588.077   88.371   0.0000   0.0000  588.077   88.371  ?   ?    84.668   6.5958 0.000000 6.595751 
1 1 1  -12   -1   10 o   84.688   7.3935  593.572   98.869   0.0000   0.0000  593.572   98.869  ?   ?    84.688   7.3935 0.000000 7.393451 
1 1 1  -12   -1   11 o   96.489   7.5004  771.325  114.526   0.0000   0.0000  771.325  114.526  ?   ?    96.489   7.5004 0.000000 7.500422 
1 1 1  -12   -1   12 o   44.416   7.4831  166.776   51.129   0.0000   0.0000  166.776   51.129  ?   ?    44.416   7.4831 0.000000 7.483130 
1 1 1  -12   -1   13 o   29.929   8.8295   76.493   45.036   80.628   46.145  -6.4930  206.737   30.661   8.9069   37.667   16.831 -7.005476 19.04281 
1 1 1  -12   -1   14 o   37.220   9.0619  120.887   53.293  127.063   54.693   4.8037  237.110   38.152   9.1127   40.026   17.945 -1.873524 20.12663 
1 1 1  -12   -1   15 o   29.155   7.5369   73.436   35.305   81.270   48.326   64.468   51.704   30.628   9.1728   28.148   9.6022 2.480486 13.27940 
1 1 1  -12   -1   16 o   23.930   9.5766   30.640   55.419   0.0000   0.0000   30.640   55.419  ?   ?    23.930   9.5766 0.000000 9.576612 
1 1 1  -12   -1   17 o   85.940   7.1689  625.909   97.372  788.879  160.413  530.829  122.527   93.027   11.026   76.811   10.257 16.21565 15.05898 
1 1 1  -12   -1   18 o   26.681   8.6124   62.814   41.733   62.450   55.736   63.278   62.961   27.314   9.9127   27.888   10.461 -0.5743790 14.41197 
1 1 1  -12    0    1 o   77.533   7.2515  494.363   88.636  584.993  190.227  469.230  100.174   80.602   15.357   75.093   8.5140 5.509552 17.55935 
1 1 1  -12    0    2 o   61.853   17.146  355.987  175.034  355.987  175.034   0.0000   0.0000   61.853   17.146  ?   ?  0.000000 17.14618 
1 1 1  -12    0    3 o  106.805   7.9976  940.196  135.256  990.976  251.089  919.437  160.538  105.336   15.400  104.818   9.7127 0.5172958 18.20665 
1 1 1  -12    0    4 o   62.505   7.0349  322.248   68.917  586.456  216.361  292.415   72.703   79.210   17.584   59.250   7.8891 19.95953 19.27237 
1 1 1  -12    0    6 o   42.333   4.9064  146.441   32.515  166.247  141.154  145.331   33.414   44.607   15.825   42.136   5.0737 2.470993 16.61812 
1 1 1  -12    0    7 o   39.480   4.6039  127.260   28.447  135.436  108.606  126.658   29.476   40.347   13.912   39.346   4.7960 1.000530 14.71512 
1 1 1  -12    0   12 o   87.517   7.1123  634.133   98.422   0.0000   0.0000  634.133   98.422  ?   ?    87.517   7.1123 0.000000 7.112286 
1 1 1  -12    0   13 o   81.991   6.6050  554.472   85.646  881.229  180.534  459.576   97.290  100.448   11.474   73.833   8.4116 26.61565 14.22694 
1 1 1  -12    0   14 o   58.343   5.7412  280.061   52.735  262.824   69.120  304.070   81.575   55.706   8.0096   59.633   8.8445 -3.926723 11.93226 
1 1 1  -12    0   15 o  108.235   9.2963  1006.01  158.931  1175.51  216.416  807.577  234.156  114.400   12.041   89.970   16.939 24.42969 20.78230 
1 1 1  -12    0   16 o   21.625   8.0323   32.513   36.937   38.891   43.616   16.340   69.454   23.442   8.7242   24.400   10.329 -0.9579124 13.52061 
1 1 1  -12    0   17 o   60.618   11.869  346.882  110.650   0.0000   0.0000  346.882  110.650  ?   ?    60.618   11.869 0.000000 11.86882 
1 1 1  -12    0   18 o   21.870   8.3756   33.203   40.858   43.533   53.455   18.688   63.365   24.636   9.5417   23.169   9.8405 1.467031 13.70689 
1 1 1  -12    1    1 o  147.956   14.267  1916.10  332.517  1916.10  332.517   0.0000   0.0000  147.956   14.267  ?   ?  0.000000 14.26692 
1 1 1  -12    1    2 o   30.184   8.6088   77.013   43.476   2.7396  131.741   86.091   46.056   32.112   13.919   31.812   8.7864 0.3003998 16.46066 
1 1 1  -12    1    3 o  187.933   10.968  2978.13  327.333  3028.21  490.675  2937.97  439.396  182.767   17.028  182.143   15.265 0.6236267 22.86853 
1 1 1  -12    1    4 o   94.445   7.5396  734.312  112.632  720.429  200.943  740.671  136.005   89.965   14.496   94.163   9.1718 -4.198372 17.15384 
1 1 1  -12    1    5 f  174.973   8.1692  2519.41  227.989  2378.67  370.309  2605.32  289.326  164.465   14.257  176.039   10.350 -11.57381 17.61787 
1 1 1  -12    1    6 o   53.436   12.203  252.906  101.725  252.906  101.725   0.0000   0.0000   53.436   12.203  ?   ?  0.000000 12.20308 
1 1 1  -12    1   13 o   37.984   7.4954  123.079   43.799  123.079   43.799   0.0000   0.0000   37.984   7.4954  ?   ?  0.000000 7.495365 
1 1 1  -12    1   14 o   44.914   6.5650  168.924   45.642  173.319   53.926  157.823   85.699   45.098   7.7777   41.739   12.142 3.359722 14.41945 
1 1 1  -12    1   15 f   20.323   7.4871   28.488   31.968   25.770   34.091   48.293   92.020   20.204   7.6712   29.954   12.212 -9.750414 14.42188 
1 1 1  -12    1   16 o   43.008   8.6097  163.128   57.001  168.360   59.658  108.284  193.146   43.584   8.8830   39.938   17.076 3.646275 19.24870 
1 1 1  -12    1   17 o   24.841   8.6577   50.260   42.118   51.142   46.525   46.255   99.141   25.335   9.0747   29.690   12.442 -4.355022 15.40005 
1 1 1  -12    1   18 o   47.746   8.5764  206.840   62.914  376.636   98.277   88.936   81.894   63.467   10.042   31.480   11.905 31.98691 15.57482 
1 1 1  -12    2    1 o   65.044   7.0139  348.758   71.616  347.777  144.620  349.077   82.433   61.862   14.846   64.708   8.1688 -2.846275 16.94498 
1 1 1  -12    2    2 o  111.296   7.7264  1019.61  136.309  1003.98  210.919  1030.81  178.621  107.807   12.498  110.632   10.239 -2.825218 16.15625 
1 1 1  -12    2    3 o   57.316   7.6392  273.474   68.098   0.0000   0.0000  273.474   68.098  ?   ?    57.316   7.6392 0.000000 7.639155 
1 1 1  -12    2    4 o  109.433   8.6972  995.302  150.556  811.154  169.674  1677.10  326.482   97.482   11.111  137.045   15.191 -39.56297 18.82104 
1 1 1  -12    2    5 o   77.508   11.282  517.682  135.385  517.682  135.385   0.0000   0.0000   77.508   11.282  ?   ?  0.000000 11.28209 
1 1 1  -12    2   14 o   77.140   6.3501  491.974   77.437  441.346   87.416  676.530  166.901   72.444   7.6824   86.617   12.437 -14.17276 14.61879 
1 1 1  -12    2   15 o   74.867   5.9374  464.172   70.320  435.818   90.602  507.130  111.520   71.416   8.0968   76.280   9.3624 -4.863495 12.37795 
1 1 1  -12    2   16 o   45.525   8.4577  182.412   59.154  203.073   63.080   31.762  170.333   48.049   8.5437   34.634   15.390 13.41532 17.60250 
1 1 1  -12    2   17 o   21.138   8.2211   28.118   39.812   33.892   44.408   4.4767   89.862   22.552   8.7073   25.558   11.276 -3.005779 14.24658 
1 1 1  -12    2   18 o   26.160   10.688   44.281   70.671   0.0000   0.0000   44.281   70.671  ?   ?    26.160   10.688 0.000000 10.68822 
1 1 1  -12    3    1 o   65.638   7.0065  355.475   72.220  272.905  117.583  405.496   91.517   55.098   13.488   69.668   8.4056 -14.57032 15.89304 
1 1 1  -12    3    2 o   29.069   7.6801   71.804   36.143   58.223  112.457   73.368   38.168   33.720   13.590   29.384   7.9506 4.335690 15.74469 
1 1 1  -12    3    3 o   73.772   6.3586  445.800   74.090  556.540  153.924  412.405   84.526   79.763   12.510   70.522   7.6364 9.241455 14.65666 
1 1 1  -12    3    4 o  130.636   6.5203  1390.37  135.862  1511.27  193.949  1273.88  190.378  134.600   9.0871  123.106   9.7760 11.49474 13.34711 
1 1 1  -12    3   14 o   46.906   7.2861  186.895   52.743  186.895   52.743   0.0000   0.0000   46.906   7.2861  ?   ?  0.000000 7.286143 
1 1 1  -12    3   15 o   45.548   6.4242  175.219   45.376  230.063   63.292  117.217   65.089   51.616   7.9423   35.862   10.624 15.75433 13.26462 
1 1 1  -12    3   16 o   43.361   7.6099  163.711   50.712  222.421   66.366   81.324   78.617   50.171   8.6029   31.398   11.707 18.77275 14.52827 
1 1 1  -12    3   17 o   46.151   7.5199  187.560   53.449  284.204   80.719  112.099   71.327   55.656   9.4295   34.167   11.273 21.48925 14.69714 
1 1 1  -12    4    1 o   90.250   6.5920  667.531   94.236  620.031  129.222  721.486  137.723   85.676   9.6225   92.570   9.4606 -6.893837 13.49426 
1 1 1  -12    4    2 o  102.836   6.9369  868.176  113.117  876.352  170.285  861.719  151.331  101.384   10.692  101.216   9.4843 0.1675720 14.29202 
1 1 1  -12    4    3 o  132.030   6.4863  1421.14  136.595  1746.26  231.308  1247.05  169.260  143.809   10.149  122.332   8.7320 21.47733 13.38859 
1 1 1  -12    4    4 o   34.042   5.5672   96.279   29.184  248.714   73.903   68.116   31.765   54.093   8.8734   28.304   7.0599 25.78905 11.33931 
1 1 1  -12    4   14 o   52.681   7.5454  237.054   61.591  237.054   61.591   0.0000   0.0000   52.681   7.5454  ?   ?  0.000000 7.545411 
1 1 1  -12    4   15 o   36.102   7.1323  112.955   39.614  202.423   59.524   41.827   53.074   48.211   8.0227   24.828   9.5370 23.38262 12.46266 
1 1 1  -12    4   16 o   32.783   9.4790   98.529   52.372   98.529   52.372   0.0000   0.0000   32.783   9.4790  ?   ?  0.000000 9.478954 
1 1 1  -12    4   17 o   18.981   8.0291   10.304   41.913   28.924   53.045 -20.6406   68.382   22.705   9.2663   20.654   9.4106 2.050606 13.20694 
1 1 1  -12    5    1 o   26.916   6.8428   61.527   29.441   41.435   47.704   73.888   37.418   24.696   9.1371   29.419   7.8344 -4.723537 12.03592 
1 1 1  -12    5    2 o   58.696   5.0913  280.745   47.194  310.841   70.128  255.833   63.803   61.119   7.3405   55.349   7.4134 5.770157 10.43275 
1 1 1  -12    5    3 o   40.720   7.0119  139.420   43.898   71.002  128.601  148.443   46.703   35.865   14.505   41.983   7.2357 -6.117535 16.20962 
1 1 1  -12    5    4 o  123.501   6.2641  1246.64  122.991  1356.44  174.451  1138.12  173.424  127.476   8.6307  116.216   9.4372 11.26077 12.78865 
1 1 1  -12    5    5 o   83.559   9.4490  591.903  123.722  591.903  123.722   0.0000   0.0000   83.559   9.4490  ?   ?  0.000000 9.449006 
1 1 1  -12    5   13 o   23.889   5.7938   48.686   21.849   48.686   21.849   0.0000   0.0000   23.889   5.7938  ?   ?  0.000000 5.793817 
1 1 1  -12    5   14 o   42.460   5.5167  150.606   36.478  212.106   43.843   12.259   65.758   50.489   5.5349   23.430   9.9894 27.05975 11.42034 
1 1 1  -12    5   15 f   41.604   8.7841  155.362   56.461  588.082  132.160   58.751   62.447   80.205   10.590   27.645   10.409 52.56035 14.84897 
1 1 1  -12    5   16 o   35.637   10.199  121.535   60.912  121.535   60.912   0.0000   0.0000   35.637   10.199  ?   ?  0.000000 10.19889 
1 1 1  -12    6    1 o  122.860   11.313  1303.96  219.206  1303.96  219.206   0.0000   0.0000  122.860   11.313  ?   ?  0.000000 11.31313 
1 1 1  -12    6    2 o   84.093   5.3562  575.846   71.468  750.947  120.950  481.912   88.588   94.904   8.0666   76.180   7.3833 18.72351 10.93540 
1 1 1  -12    6    3 o  110.061   5.9211  989.140  103.563  1118.38  154.165  882.855  139.806  115.712   8.4105  102.627   8.6206 13.08439 12.04373 
1 1 1  -12    6    4 o   23.213   8.1200   40.486   37.065   40.486   37.065   0.0000   0.0000   23.213   8.1200  ?   ?  0.000000 8.120024 
1 1 1  -12    6    5 o   78.528   7.3712  512.527   91.246  512.527   91.246   0.0000   0.0000   78.528   7.3712  ?   ?  0.000000 7.371163 
1 1 1  -12    6    6 o   50.101   7.4091  211.284   57.422  211.284   57.422   0.0000   0.0000   50.101   7.4091  ?   ?  0.000000 7.409122 
1 1 1  -12    6   13 o   76.365   6.7349  490.222   81.193  775.712  114.282  199.252  115.374   95.576   7.5582   44.759   14.306 50.81675 16.18027 
1 1 1  -12    6   14 o   35.678   8.8523  114.867   50.135  247.622   71.410 -14.1777   70.405   52.847   8.7797   21.887   9.7983 30.96012 13.15636 
1 1 1  -12    6   15 o   77.555   9.5816  547.354  116.006  547.354  116.006   0.0000   0.0000   77.555   9.5816  ?   ?  0.000000 9.581627 
1 1 1  -12    6   16 o   35.406   9.6894  120.563   56.311  308.024   92.032   8.3814   71.194   56.328   10.633   22.991   10.094 33.33768 14.66107 
1 1 1  -12    7    1 o   24.425   7.1390   50.147   29.563   86.985   54.609   34.875   35.162   31.893   9.7935   22.000   7.8881 9.893604 12.57516 
1 1 1  -12    7    2 o   42.856   5.9248  152.417   39.416  132.896   57.063  170.230   54.510   39.012   9.3016   44.708   7.9347 -5.695904 12.22617 
1 1 1  -12    7    3 o   81.094   7.6875  549.091   98.248  549.091   98.248   0.0000   0.0000   81.094   7.6875  ?   ?  0.000000 7.687517 
1 1 1  -12    7    4 o   56.689   5.3520  263.406   47.820  281.719   69.004  246.484   66.331   57.859   7.6659   53.959   7.9449 3.900543 11.04024 
1 1 1  -12    7    5 o   48.743   17.540  223.234  174.012  223.234  174.012   0.0000   0.0000   48.743   17.540  ?   ?  0.000000 17.54041 
1 1 1  -12    7    6 o   45.053   16.451  182.180  153.837  182.180  153.837   0.0000   0.0000   45.053   16.451  ?   ?  0.000000 16.45054 
1 1 1  -12    7    7 o  140.073   8.8641  1660.16  197.020  1660.16  197.020   0.0000   0.0000  140.073   8.8641  ?   ?  0.000000 8.864101 
1 1 1  -12    7    8 o  128.190   8.0708  1378.53  164.177  1378.53  164.177   0.0000   0.0000  128.190   8.0708  ?   ?  0.000000 8.070770 
1 1 1  -12    7    9 o   95.929   6.4815  760.048   98.591  760.048   98.591   0.0000   0.0000   95.929   6.4815  ?   ?  0.000000 6.481452 
1 1 1  -12    7   10 o   53.021   5.3180  231.274   44.367  231.274   44.367   0.0000   0.0000   53.021   5.3180  ?   ?  0.000000 5.317953 
1 1 1  -12    7   11 o   57.431   5.3592  271.862   48.525  282.008   51.074  177.790  155.524   58.435   5.5462   43.721   16.434 14.71445 17.34462 
1 1 1  -12    7   12 o  102.881   6.4616  884.002  105.495  977.717  129.098  695.635  183.028  107.311   7.5913   84.564   14.064 22.74741 15.98159 
1 1 1  -12    7   13 o   37.808   9.4221  130.377   56.616  157.548   66.699   60.337  107.087   41.246   10.196   31.424   13.030 9.822023 16.54540 
1 1 1  -12    7   14 o   52.439   6.8701  236.734   56.080  236.734   56.080   0.0000   0.0000   52.439   6.8701  ?   ?  0.000000 6.870117 
1 1 1  -12    7   15 o   43.288   6.9796  165.110   46.552  264.110   62.672   43.257   69.530   54.660   7.3769   25.809   10.580 28.85054 12.89760 
1 1 1  -12    8    1 o   53.626   5.7948  237.380   48.778  263.995   75.180  218.031   64.102   55.451   8.7935   50.514   8.2402 4.937786 12.05100 
1 1 1  -12    8    2 o   92.495   9.6219  733.843  139.876  733.843  139.876   0.0000   0.0000   92.495   9.6219  ?   ?  0.000000 9.621935 
1 1 1  -12    8    3 o   38.979   6.0679  127.097   36.498  133.995   50.418  119.503   52.903   39.353   8.2939   36.930   9.0516 2.422852 12.27682 
1 1 1  -12    8    4 o   42.205   5.8070  148.080   38.056  179.221   54.310  118.039   53.342   45.873   7.6951   36.669   9.1497 9.203922 11.95545 
1 1 1  -12    8    6 o   23.777   8.1790   44.163   37.530   44.163   37.530   0.0000   0.0000   23.777   8.1790  ?   ?  0.000000 8.179017 
1 1 1  -12    8    7 o   65.978   16.666  435.087  175.436  435.087  175.436   0.0000   0.0000   65.978   16.666  ?   ?  0.000000 16.66565 
1 1 1  -12    8    8 f   33.629   14.343   40.306  135.635   40.306  135.635   0.0000   0.0000   33.629   14.343  ?   ?  0.000000 14.34256 
1 1 1  -12    8    9 o   27.840   12.181   2.1254  102.893 -17.6002  118.408   62.946  207.918   28.448   12.723   39.692   17.342 -11.24393 21.50882 
1 1 1  -12    8   10 o   35.107   12.701  105.149   91.396  128.689  103.247   19.901  196.479   37.942   13.526   36.474   16.346 1.467686 21.21637 
1 1 1  -12    8   11 o   37.526   7.2977  122.207   42.108  118.804   43.332  179.904  178.414   36.867   7.6208   43.109   17.207 -6.241798 18.81898 
1 1 1  -12    8   12 o  111.860   7.5413  1070.27  133.766  1070.27  133.766   0.0000   0.0000  111.860   7.5413  ?   ?  0.000000 7.541291 
1 1 1  -12    8   13 o   22.144   8.0571   37.584   36.856   47.704   39.559 -28.9732  101.446   24.055   8.3902   24.769   11.352 -0.7132053 14.11615 
1 1 1  -12    8   14 o   47.517   6.8699  197.883   50.556  319.489   68.083   48.419   75.480   60.281   7.2249   26.783   11.006 33.49858 13.16556 
1 1 1  -12    9    1 o   72.833   6.0372  437.879   69.502  449.329  101.720  427.851   95.186   72.339   9.0113   70.784   8.6080 1.554352 12.46200 
1 1 1  -12    9    2 f   18.573   7.2706   18.370   31.294   9.6446   46.518   25.583   42.295   20.319   8.5195   21.537   8.4466 -1.217875 11.99694 
1 1 1  -12    9    3 o   75.792   6.2830  475.407   75.270  411.228   93.440  594.017  127.029   69.346   8.6349   82.749   9.8157 -13.40340 13.07330 
1 1 1  -12    9    5 o   30.533   9.1307   80.800   47.910   80.800   47.910   0.0000   0.0000   30.533   9.1307  ?   ?  0.000000 9.130733 
1 1 1  -12    9    6 o   54.929   8.2528  258.336   70.070  258.336   70.070   0.0000   0.0000   54.929   8.2528  ?   ?  0.000000 8.252830 
1 1 1  -12    9    7 o   52.027   8.2448  232.509   66.138  232.509   66.138   0.0000   0.0000   52.027   8.2448  ?   ?  0.000000 8.244838 
1 1 1  -12    9    8 o   41.623   8.3737  151.167   53.667  157.544   55.017   25.949  243.781   42.497   8.4141   39.740   17.973 2.757504 19.84474 
1 1 1  -12    9    9 o   81.263   6.9683  556.063   89.447  561.913   96.272  519.145  241.858   81.354   7.5037   65.225   20.700 16.12904 22.01763 
1 1 1  -12    9   10 f   61.314   6.9567  319.777   66.831  310.050   70.355  409.642  213.845   60.064   7.5076   57.666   19.529 2.398823 20.92219 
1 1 1  -12    9   11 o   15.369   6.9496 -15.4776   36.431 -19.4197   37.232   73.214  176.602   15.200   6.9327   36.083   15.868 -20.88248 17.31638 
1 1 1  -12    9   12 o   61.995   7.3793  334.371   71.535  374.032   81.294  198.277  150.589   65.158   7.9895   42.024   16.083 23.13407 17.95814 
1 1 1  -12    9   13 o   27.428   9.4556   68.379   50.173  139.663   63.816 -47.0124   81.192   37.649   10.320   20.783   9.7393 16.86567 14.18979 
1 1 1  -12   10    1 o  110.272   8.8873  1039.86  154.988  1219.41  354.690  997.480  172.309  103.386   22.174  106.835   10.237 -3.449402 24.42303 
1 1 1  -12   10    2 o   53.380   6.4561  238.221   53.851  189.448   67.944  320.624   88.315   46.298   9.5187   60.618   9.4416 -14.32014 13.40707 
1 1 1  -12   10    3 o   20.969   7.9949   27.497   37.125   16.828   50.537   40.005   54.718   21.770   8.9829   25.078   9.6702 -3.307354 13.19869 
1 1 1  -12   10    4 o   61.920   6.2250  318.590   60.647  256.487   69.512  516.543  124.104   54.671   8.2264   76.533   10.439 -21.86268 13.29055 
1 1 1  -12   10    5 o   31.964   9.3376   89.807   50.589   89.807   50.589   0.0000   0.0000   31.964   9.3376  ?   ?  0.000000 9.337570 
1 1 1  -12   10    6 o   54.873   8.2598  259.558   70.051  259.558   70.051   0.0000   0.0000   54.873   8.2598  ?   ?  0.000000 8.259780 
1 1 1  -12   10    7 o   71.444   9.1400  446.609  101.766  513.373  111.358  108.365  250.648   76.529   9.3150   42.246   18.726 34.28219 20.91464 
1 1 1  -12   10    8 o   54.735   8.6834  263.889   73.279  288.269   77.810   72.685  217.904   57.172   8.8162   38.710   17.290 18.46149 19.40811 
1 1 1  -12   10    9 o   80.239   9.1615  571.435  115.150  674.417  139.286  349.077  204.669   86.074   10.353   52.979   19.027 33.09520 21.66160 
1 1 1  -12   10   10 o   62.504   7.2496  337.218   70.934  344.116   75.752  288.107  202.123   62.837   7.7204   47.894   18.553 14.94283 20.09509 
1 1 1  -12   10   11 o   27.125   8.9867   65.800   45.308   77.532   48.101 -26.5100  134.921   29.062   9.2320   27.723   12.844 1.338541 15.81765 
1 1 1  -12   10   12 o   47.169   7.1900  197.882   52.383  269.346   67.097   86.334   83.828   54.571   7.9415   30.566   11.918 24.00467 14.32151 
1 1 1  -12   11    1 o   42.049   8.1971  153.961   53.002  100.716   65.288  256.890   90.774   33.715   10.760   53.091   11.078 -19.37576 15.44358 
1 1 1  -12   11    2 o   38.809   11.615  138.607   77.501   0.0000   0.0000  138.607   77.501  ?   ?    38.809   11.615 0.000000 11.61467 
1 1 1  -12   11    3 o   25.485   10.100   38.100   61.072  246.647  289.281   28.372   62.481   49.381   21.001   24.631   10.055 24.75084 23.28369 
1 1 1  -12   11    4 f   18.355   7.5989   10.625   36.336 -21.5694   45.395   68.035   60.619   16.974   7.7081   28.968   10.360 -11.99460 12.91320 
1 1 1  -12   11    5 o   40.881   9.1305  150.112   58.033  149.679   59.429  159.012  269.301   40.724   9.3471   44.118   19.490 -3.393784 21.61512 
1 1 1  -12   11    6 f   45.935   8.3931  186.575   59.228  195.054   61.417   73.937  223.850   46.924   8.5197   38.703   17.388 8.221291 19.36337 
1 1 1  -12   11    7 o   59.048   19.986  456.386  223.981   0.0000   0.0000  456.386  223.981  ?   ?    59.048   19.986 0.000000 19.98632 
1 1 1  -12   11    8 f   47.420   8.3571  200.585   60.901  198.889   63.741  218.356  206.321   46.931   8.8394   43.683   18.098 3.247597 20.14107 
1 1 1  -12   11    9 o   27.741   9.2099   68.696   47.577   72.442   49.344   19.177  179.396   28.373   9.3774   32.839   15.068 -4.466328 17.74742 
1 1 1  -12   11   10 o   19.759   8.2655   15.572   43.633   41.409   47.580 -121.0471  109.412   23.454   9.0250   21.241   10.309 2.212885 13.70170 
1 1 1  -12   12    1 o   67.444   7.1528  387.925   75.772  307.455   86.066  665.231  159.770   58.524   9.5494   83.760   12.328 -25.23602 15.59363 
1 1 1  -12   12    2 o   54.846   7.1700  258.190   61.222  202.550   69.801  443.704  127.456   47.190   9.6002   68.201   12.163 -21.01043 15.49503 
1 1 1  -12   12    3 o   32.119   8.8443   93.349   46.747   82.758   54.854  121.453   89.353   30.396   9.8794   35.918   12.605 -5.521544 16.01532 
1 1 1  -12   12    4 o   43.809   7.5835  168.164   51.072  135.922   59.434  259.166   99.851   38.288   9.7160   51.295   12.352 -13.00642 15.71532 
1 1 1  -12   12    5 o   27.889   11.859   35.306   92.217   35.306   92.217   0.0000   0.0000   27.889   11.859  ?   ?  0.000000 11.85871 
1 1 1  -12   12    6 o   38.707   12.499  150.671   87.887  133.079   98.239  221.202  196.699   36.655   13.180   43.313   17.779 -6.658348 22.13204 
1 1 1  -12   12    7 o   27.018   11.562   33.257   88.697   2.7949  102.421  124.624  177.381   26.322   11.798   37.221   16.143 -10.89895 19.99461 
1 1 1  -12   12    8 f   30.404   11.790   83.717   81.685   96.903  112.364   68.937  118.958   32.634   13.422   30.984   13.329 1.650251 18.91542 
1 1 1  -12   12    9 o   17.856   8.2586 -27.3278   55.436 -15.5760   89.637 -34.6069   70.546   23.189   10.644   19.754   9.1980 3.434738 14.06755 
1 1 1  -12   13    1 o   77.906   12.182  594.423  146.417   0.0000   0.0000  594.423  146.417  ?   ?    77.906   12.182 0.000000 12.18194 
1 1 1  -12   13    2 o   17.055   7.9424 -36.7206   52.639 -36.7206   52.639   0.0000   0.0000   17.055   7.9424  ?   ?  0.000000 7.942405 
1 1 1  -12   13    3 o   40.241   7.9807  145.548   49.415  108.607   54.767  307.318  114.608   33.939   9.6563   54.205   13.345 -20.26572 16.47233 
1 1 1  -12   13    4 o   22.005   8.6417   31.772   44.328   25.275   45.573  145.842  190.961   21.346   8.6341   38.293   16.678 -16.94706 18.78060 
1 1 1  -12   13    5 o   22.000   8.6782   32.162   44.889   36.402   46.945 -13.0884  153.361   22.783   8.9089   29.170   13.575 -6.386909 16.23765 
1 1 1  -12   13    6 o   39.081   9.2454  146.806   56.731  183.269   66.145   45.362  110.328   43.367   9.7941   28.602   12.561 14.76493 15.92802 
1 1 1  -12   13    7 o   30.744   11.942   93.488   83.911   0.0000   0.0000   93.488   83.911  ?   ?    30.744   11.942 0.000000 11.94151 
1 1 1  -12   14    1 o  123.887   15.965  1825.87  308.127   0.0000   0.0000  1825.87  308.127  ?   ?   123.887   15.965 0.000000 15.96470 
1 1 1  -12   14    3 o   30.056   8.9616   87.318   46.202   77.291   55.166  110.875   84.555   28.353   9.9069   32.446   12.133 -4.093348 15.66375 
1 1 1  -12   14    4 f   24.364   9.0710   51.413   47.162   85.558   55.995 -31.9405   87.488   29.396   9.9929   21.812   10.185 7.584562 14.26868 
1 1 1  -11  -14    1 o   53.245   10.370  260.289   84.898  137.875  134.336  341.694  109.548   38.746   15.093   60.058   11.857 -21.31235 19.19288 
1 1 1  -11  -14    2 o   31.065   13.644   23.689  130.202   23.689  130.202   0.0000   0.0000   31.065   13.644  ?   ?  0.000000 13.64412 
1 1 1  -11  -14    3 o   24.530   10.146   26.333   64.690   16.275  131.909   29.518   74.229   30.879   13.641   25.997   10.820 4.882084 17.41082 
1 1 1  -11  -14    4 o   34.086   15.263   20.681  170.943   0.0000   0.0000   20.681  170.943  ?   ?    34.086   15.263 0.000000 15.26279 
1 1 1  -11  -14    5 o   38.615   16.092  116.088  164.501   0.0000   0.0000  116.088  164.501  ?   ?    38.615   16.092 0.000000 16.09208 
1 1 1  -11  -14    7 o   27.569   10.435   57.767   62.952 -35.0541  151.314   77.196   69.227   29.768   13.724   30.303   11.040 -0.5355301 17.61353 
1 1 1  -11  -14    8 o   37.495   15.071  125.681  137.893  125.681  137.893   0.0000   0.0000   37.495   15.071  ?   ?  0.000000 15.07051 
1 1 1  -11  -14    9 o   27.832   10.314   62.757   60.838 -84.3834  117.258  116.955   71.166   24.158   11.438   35.114   11.237 -10.95575 16.03468 
1 1 1  -11  -13    1 o   42.862   18.788   98.529  245.806   0.0000   0.0000   98.529  245.806  ?   ?    42.862   18.788 0.000000 18.78809 
1 1 1  -11  -13    2 o   44.074   10.987  176.652   76.969   63.190  134.022  232.490   94.020   34.722   14.502   50.211   11.918 -15.48874 18.77108 
1 1 1  -11  -13    3 o   57.640   10.046  293.387   89.007  117.064  145.022  399.944  112.738   39.137   15.547   66.946   10.936 -27.80883 19.00807 
1 1 1  -11  -13    4 o   49.669   9.9720  219.046   76.256  126.087  145.518  254.237   89.534   39.799   15.649   53.107   10.934 -13.30783 19.09019 
1 1 1  -11  -13    5 o   42.150   16.229  154.540  153.939  154.540  153.939   0.0000   0.0000   42.150   16.229  ?   ?  0.000000 16.22927 
1 1 1  -11  -13    6 o   48.418   17.230  235.672  167.467  235.672  167.467   0.0000   0.0000   48.418   17.230  ?   ?  0.000000 17.23022 
1 1 1  -11  -13    7 o   21.884   9.3327   7.3790   57.422   34.794  182.814   4.3782   60.484   36.406   16.072   22.103   9.5060 14.30311 18.67258 
1 1 1  -11  -13    8 o   26.248   10.033   47.024   58.559   50.224  209.225   46.752   60.997   38.500   17.085   26.475   10.210 12.02417 19.90287 
1 1 1  -11  -13    9 o   26.999   10.079   53.972   58.309   72.661  220.738   52.570   60.456   39.676   17.580   27.028   10.227 12.64740 20.33854 
1 1 1  -11  -13   10 o   42.961   10.308  170.017   69.732 -75.8231  204.615  202.321   74.172   32.722   15.375   47.024   10.184 -14.30207 18.44139 
1 1 1  -11  -13   11 o   45.322   16.549  226.892  155.682  226.892  155.682   0.0000   0.0000   45.322   16.549  ?   ?  0.000000 16.54886 
1 1 1  -11  -13   12 o   47.979   7.4264  200.979   54.997  200.393   82.357  201.451   73.885   45.437   11.387   46.321   10.270 -0.8841591 15.33358 
1 1 1  -11  -12    1 o   88.588   11.258  689.190  155.478  262.011  246.969  969.641  200.109   52.287   20.437  104.418   12.248 -52.13123 23.82602 
1 1 1  -11  -12    2 o   93.631   9.2905  746.167  136.917  538.086  306.895  797.875  152.986   68.174   23.392   96.304   10.110 -28.13046 25.48376 
1 1 1  -11  -12    3 o   66.759   10.210  387.062  105.260  195.756  321.723  409.995  111.390   51.317   21.993   68.577   10.519 -17.26009 24.37927 
1 1 1  -11  -12    4 o   71.159   9.7953  436.265  108.231  211.527  307.309  468.088  115.640   51.521   21.765   73.567   10.123 -22.04652 24.00368 
1 1 1  -11  -12    5 o   71.990   9.5735  445.442  107.203  261.442  301.737  472.023  114.686   53.396   21.981   73.912   9.9835 -20.51636 24.14216 
1 1 1  -11  -12    6 o   30.801   10.724   76.495   64.618  215.267  282.241   68.819   66.381   50.571   21.077   29.961   10.827 20.60966 23.69491 
1 1 1  -11  -12    7 o   72.217   9.4419  449.375  106.154  307.455  271.432  475.002  115.341   54.532   21.394   73.927   10.041 -19.39545 23.63349 
1 1 1  -11  -12    8 o   39.969   10.722  143.767   69.766  283.229  256.135  132.591   72.508   52.633   20.740   38.379   11.170 14.25365 23.55638 
1 1 1  -11  -12    9 o   56.500   10.383  283.928   90.122   2.7169  239.355  330.380   97.281   39.004   17.707   61.059   10.359 -22.05488 20.51493 
1 1 1  -11  -12   10 o  116.074   10.184  1179.26  186.633  971.466  292.569  1321.84  242.346   94.164   20.092  119.868   12.877 -25.70383 23.86436 
1 1 1  -11  -12   11 o   52.345   9.9691  245.101   80.194  152.996  265.210  254.370   84.132   44.974   19.620   53.167   10.293 -8.193233 22.15567 
1 1 1  -11  -12   12 o   45.556   19.096  203.723  233.595  203.723  233.595   0.0000   0.0000   45.556   19.096  ?   ?  0.000000 19.09562 
1 1 1  -11  -12   14 o   35.747   8.7194  116.783   49.272  123.767   74.725  111.411   65.536   35.772   11.522   34.263   10.763 1.509197 15.76716 
1 1 1  -11  -11    1 o   34.226   11.250   97.891   71.051  175.270  415.423   95.559   72.114   55.140   24.290   33.975   11.341 21.16499 26.80771 
1 1 1  -11  -11    2 o   83.214   9.7195  587.603  126.575  514.023  416.914  595.073  132.845   67.785   26.537   83.508   10.185 -15.72301 28.42440 
1 1 1  -11  -11    3 o   40.021   11.551  140.875   77.836 -170.0675  391.877  153.646   79.418   44.986   21.181   41.689   11.547 3.296909 24.12363 
1 1 1  -11  -11    4 o   95.634   10.581  782.321  158.702  566.377  405.289  821.429  172.475   70.150   26.495   97.575   11.291 -27.42471 28.80000 
1 1 1  -11  -11    5 o  108.618   12.371  1031.37  210.503  917.812  407.221  1072.78  245.905   88.289   26.669  109.100   14.490 -20.81070 30.35112 
1 1 1  -11  -11    6 o  111.568   8.8268  1042.54  155.794  1296.64  452.152  1008.31  165.956  105.897   26.758  109.223   9.6244 -3.325813 28.43653 
1 1 1  -11  -11    7 o   82.192   9.7039  575.050  124.762  244.370  374.128  616.425  132.337   55.787   23.807   84.996   9.9498 -29.20930 25.80294 
1 1 1  -11  -11    8 o   86.865   9.3098  640.040  126.979  547.679  387.251  651.167  134.410   68.049   25.851   87.338   9.8187 -19.28922 27.65265 
1 1 1  -11  -11    9 o   36.565   10.472  117.679   64.192  169.092  354.634  115.938   65.270   51.395   22.547   36.317   10.605 15.07764 24.91649 
1 1 1  -11  -11   10 o   32.540   10.166   91.550   58.558  175.433  323.405   88.707   59.542   49.709   21.676   32.157   10.277 17.55182 23.98903 
1 1 1  -11  -11   11 o   25.431   8.8703   50.688   44.216   75.530   72.955   36.265   55.590   31.063   11.331   24.753   9.6902 6.310339 14.90925 
1 1 1  -11  -11   12 o   31.280   8.7728   85.929   45.542  131.127   79.703   64.017   55.494   37.928   11.862   28.229   9.9321 9.699594 15.47130 
1 1 1  -11  -11   13 o   21.121   8.2968   25.216   40.870   10.991   67.970   33.272   51.150   23.723   10.136   23.640   9.2832 0.8320618E-01 13.74489 
1 1 1  -11  -11   14 o   24.999   8.7407   50.543   42.946   66.121   69.284   40.824   54.728   29.135   10.965   24.831   9.6442 4.303413 14.60307 
1 1 1  -11  -11   15 o   33.182   8.8377  100.688   47.611  122.382   71.506   83.411   63.812   35.724   11.246   30.537   10.656 5.186319 15.49267 
1 1 1  -11  -10    1 o  117.619   9.6240  1164.72  178.969  1648.65  524.363  1100.92  190.402  119.490   28.002  113.685   10.623 5.804718 29.94908 
1 1 1  -11  -10    2 o   61.726   8.8079  321.988   84.258  697.098  425.325  306.665   85.961   76.531   27.435   60.034   9.2762 16.49728 28.96091 
1 1 1  -11  -10    3 f  123.489   11.056  1304.48  215.470  1263.31  429.112  1318.36  249.158  107.098   25.489  122.663   12.930 -15.56553 28.58049 
1 1 1  -11  -10    4 o   67.677   8.9145  386.604   93.886  586.213  393.724  374.570   96.675   71.607   26.292   66.405   9.3892 5.202202 27.91773 
1 1 1  -11  -10    5 o   44.181   19.308   53.911  257.855  375.579  367.933 -256.5645  361.476   61.705   24.682   41.465   19.761 20.23942 31.61801 
1 1 1  -11  -10    6 o   62.679   25.207  396.634  386.032   0.0000   0.0000  396.634  386.032  ?   ?    62.679   25.207 0.000000 25.20749 
1 1 1  -11  -10    7 o  117.553   10.586  1178.63  196.361   0.0000   0.0000  1178.63  196.361  ?   ?   117.553   10.586 0.000000 10.58615 
1 1 1  -11  -10    8 o   25.782   9.8651   41.134   56.652   0.0000   0.0000   41.134   56.652  ?   ?    25.782   9.8651 0.000000 9.865144 
1 1 1  -11  -10    9 o   97.756   9.3317  806.632  143.735   0.0000   0.0000  806.632  143.735  ?   ?    97.756   9.3317 0.000000 9.331653 
1 1 1  -11  -10   10 o   27.061   9.8929   52.519   55.660   0.0000   0.0000   52.519   55.660  ?   ?    27.061   9.8929 0.000000 9.892926 
1 1 1  -11  -10   11 o   61.940   6.7709  318.653   65.804  304.040   97.050  331.088   89.525   58.797   10.744   62.096   9.3272 -3.298180 14.22803 
1 1 1  -11  -10   12 f   93.438   11.760  777.770  171.382  1185.27  244.777  385.904  240.036  113.441   13.813   59.242   20.667 54.19917 24.85835 
1 1 1  -11  -10   13 o   53.270   10.252  253.062   83.945  330.786  102.131   91.212  147.378   60.664   10.958   37.371   15.371 23.29326 18.87700 
1 1 1  -11  -10   14 o   40.256   10.620  148.227   69.174  176.548   82.611   81.782  126.536   43.503   11.666   35.046   14.308 8.456505 18.46137 
1 1 1  -11  -10   15 o   48.292   7.2600  200.217   54.191  253.438   88.796  168.631   68.407   52.298   10.994   42.881   10.158 9.416759 14.96808 
1 1 1  -11  -10   16 o   25.266   8.9484   52.565   45.117   28.833   66.251   73.090   61.612   24.617   10.232   29.130   10.442 -4.513123 14.61915 
1 1 1  -11   -9    1 o  146.592   13.871  1893.90  320.465  2029.92  524.455  1812.86  404.835  139.082   24.538  138.128   18.869 0.9543915 30.95394 
1 1 1  -11   -9    2 o   51.507   21.078  190.716  275.422   0.0000   0.0000  190.716  275.422  ?   ?    51.507   21.078 0.000000 21.07843 
1 1 1  -11   -9    3 o  136.573   10.262  1574.82  221.904  1890.09  496.609  1496.17  248.045  134.904   23.957  131.842   11.924 3.062256 26.76052 
1 1 1  -11   -9    4 o  128.085   8.8238  1366.35  179.169  1567.35  456.120  1329.68  194.830  122.143   24.268  125.737   9.7918 -3.593674 26.16860 
1 1 1  -11   -9    5 o  108.396   7.8368  971.445  134.581  1368.18  431.087  928.603  141.661  113.397   24.546  105.649   8.4779 7.747849 25.96866 
1 1 1  -11   -9    6 o   64.791   9.1858  355.600   92.272   81.538  319.322  380.569   96.383   48.688   21.376   67.032   9.2622 -18.34397 23.29655 
1 1 1  -11   -9    7 o   39.794   9.7256  137.727   61.208  419.234  340.172  128.309   62.224   63.657   24.217   38.372   10.048 25.28418 26.21915 
1 1 1  -11   -9    8 o   98.970   8.5954  818.609  134.340  722.461  344.723  835.826  145.872   80.357   24.594   99.639   9.2856 -19.28166 26.28896 
1 1 1  -11   -9    9 o   75.014   8.6985  473.382  102.145  307.942  323.492  491.704  107.652   57.654   23.115   76.325   9.0170 -18.67104 24.81107 
1 1 1  -11   -9   10 o   22.592   8.9670   25.087   48.201  315.665  319.959   18.339   48.757   57.829   23.055   21.873   8.9005 35.95577 24.71367 
1 1 1  -11   -9   11 o   76.248   7.3031  482.223   87.731  631.287  167.507  425.876  102.987   84.249   12.874   70.749   9.3558 13.50050 15.91443 
1 1 1  -11   -9   12 o  131.699   5.7660  1412.40  121.122  2445.70  356.313  1277.40  128.792  165.275   13.638  124.746   6.4953 40.52872 15.10585 
1 1 1  -11   -9   13 o   90.174   6.5883  672.252   94.103  769.856  161.654  622.224  115.734   93.706   11.027   85.694   8.5827 8.011574 13.97311 
1 1 1  -11   -9   14 f   72.587   6.7592  439.816   77.357  599.368  138.234  367.068   93.341   82.214   10.803   65.005   9.2646 17.20963 14.23152 
1 1 1  -11   -9   15 o   56.296   12.195  296.466  106.332  625.960  159.337   31.916  142.774   82.091   12.569   33.100   14.419 48.99186 19.12794 
1 1 1  -11   -9   16 o   37.167   8.4197  122.824   48.757  161.857   80.081   99.832   61.463   41.310   11.650   33.202   10.422 8.107655 15.63140 
1 1 1  -11   -9   17 o   36.474   14.790  120.641  134.087   0.0000   0.0000  120.641  134.087  ?   ?    36.474   14.790 0.000000 14.79024 
1 1 1  -11   -8    1 o   86.006   17.304  689.188  229.158  716.365  377.120  673.279  288.539   80.692   25.873   81.612   21.766 -0.9204178 33.81070 
1 1 1  -11   -8    2 o   83.970   10.928  601.913  142.889  371.108  335.894  652.909  157.888   62.503   23.996   87.125   11.654 -24.62119 26.67648 
1 1 1  -11   -8    3 o   77.182   9.3144  500.606  112.348  305.422  327.260  526.683  119.618   59.141   23.399   79.029   9.6927 -19.88797 25.32722 
1 1 1  -11   -8    4 o   29.957   10.012   71.835   56.200  -0.6213  311.196   74.277   57.139   45.990   20.593   30.373   10.093 15.61695 22.93398 
1 1 1  -11   -8    5 o   33.500   9.9928   95.406   57.437   24.096  292.759   98.261   58.575   45.688   20.245   33.959   10.083 11.72880 22.61683 
1 1 1  -11   -8    6 o   82.255   8.1988  562.439  106.134  591.171  312.215  558.685  112.855   74.788   23.492   81.732   8.7954 -6.944069 25.08475 
1 1 1  -11   -8    7 o   78.377   8.9540  515.708  109.928  427.201  310.096  528.430  117.563   64.606   23.392   79.104   9.5081 -14.49787 25.25008 
1 1 1  -11   -8    8 o  113.207   8.6337  1067.67  154.721  1012.11  344.138  1081.74  173.214   99.193   22.294  113.346   9.6737 -14.15267 24.30234 
1 1 1  -11   -8    9 o  124.968   7.2534  1285.14  143.957  2151.86  513.989  1211.37  149.959  144.182   23.132  121.019   7.8104 23.16283 24.41500 
1 1 1  -11   -8   10 o   53.364   8.0767  240.175   66.597  250.305  287.271  239.600   68.462   54.080   21.747   53.206   8.3414 0.8737679 23.29150 
1 1 1  -11   -8   11 o   57.758   6.0086  274.374   54.545  365.172   94.982  229.697   66.626   65.459   9.3640   52.065   8.3017 13.39402 12.51409 
1 1 1  -11   -8   12 o   53.858   6.3512  239.879   53.511  300.061   90.172  207.165   66.482   58.965   9.9412   49.203   8.7939 9.761509 13.27252 
1 1 1  -11   -8   13 f   72.695   6.4124  435.435   73.590  600.140  139.986  372.535   86.508   83.205   10.803   66.454   8.3456 16.75116 13.65105 
1 1 1  -11   -8   14 o   34.588   8.1029  103.689   43.920   67.305   63.814  136.435   60.540   29.537   10.623   39.294   9.7143 -9.757692 14.39483 
1 1 1  -11   -8   15 o   23.467   9.8873   14.414   63.150   14.414   63.150   0.0000   0.0000   23.467   9.8873  ?   ?  0.000000 9.887341 
1 1 1  -11   -8   16 o   55.668   6.8358  261.786   59.421  243.801   87.962  276.882   80.588   51.525   11.036   55.992   9.3536 -4.466614 14.46635 
1 1 1  -11   -8   17 o   44.435   10.346  182.939   71.961   0.0000   0.0000  182.939   71.961  ?   ?    44.435   10.346 0.000000 10.34648 
1 1 1  -11   -8   18 o   87.363   11.098  724.575  151.161  724.575  151.161   0.0000   0.0000   87.363   11.098  ?   ?  0.000000 11.09839 
1 1 1  -11   -7    1 o   75.654   16.473  526.578  193.147  500.854  316.615  541.826  243.759   70.034   23.762   74.580   20.056 -4.545624 31.09472 
1 1 1  -11   -7    2 o   50.716   8.3590  216.517   65.263  418.015  300.679  206.554   66.857   65.208   23.100   49.375   8.8126 15.83316 24.72395 
1 1 1  -11   -7    3 o   72.516   8.4356  437.878   95.746  252.093  272.164  464.119  102.285   55.308   21.500   74.560   8.7682 -19.25254 23.21883 
1 1 1  -11   -7    4 f  118.648   11.902  1203.56  222.210  824.323  269.031  2017.72  394.187   93.512   18.691  149.231   16.856 -55.71938 25.16883 
1 1 1  -11   -7    5 o   77.724   9.1428  506.114  111.178  221.445  261.407  568.978  122.842   53.174   20.953   82.298   9.5349 -29.12393 23.02006 
1 1 1  -11   -7    6 o   40.754   9.1787  142.694   58.231  299.163  255.053  134.090   59.811   57.356   21.146   39.416   9.6022 17.94047 23.22359 
1 1 1  -11   -7    7 o   32.895   9.3778   92.305   51.601   4.6825  254.188   96.072   52.698   42.576   18.865   33.518   9.4497 9.057709 21.09978 
1 1 1  -11   -7    8 o   32.144   9.1873   88.094   49.460  241.525  268.816   82.718   50.319   54.037   21.262   31.288   9.3577 22.74973 23.23002 
1 1 1  -11   -7    9 o   86.984   7.8117  627.046  107.225  787.822  318.051  606.429  113.892   86.791   22.712   85.243   8.4895 1.548195 24.24667 
1 1 1  -11   -7   10 o  114.907   8.7132  1101.91  158.507  910.495  297.492  1177.79  187.308   95.796   20.110  117.970   10.050 -22.17403 22.48188 
1 1 1  -11   -7   11 o   28.982   7.7493   71.684   36.515  126.786   63.556   44.533   44.613   38.080   10.241   24.763   8.8846 13.31708 13.55789 
1 1 1  -11   -7   12 o   87.538   6.9293  631.988   95.960  803.927  185.022  568.719  112.235   95.562   12.433   82.240   8.6877 13.32266 15.16762 
1 1 1  -11   -7   13 o   65.097   6.0981  348.316   62.579  484.553  114.119  289.732   74.834   75.320   9.7264   58.591   8.2350 16.72907 12.74430 
1 1 1  -11   -7   14 o   48.581   9.3441  204.463   69.776   96.171  321.377  209.820   71.481   47.979   21.238   49.186   9.4549 -1.206520 23.24785 
1 1 1  -11   -7   15 o   43.774   7.2465  162.641   48.825  187.383   78.675  147.143   62.267   45.592   10.955   40.752   9.7165 4.840523 14.64324 
1 1 1  -11   -7   16 o  120.774   11.955  1321.84  227.279  1321.84  227.279   0.0000   0.0000  120.774   11.955  ?   ?  0.000000 11.95526 
1 1 1  -11   -7   17 o   69.257   6.6607  403.365   72.671  437.363  110.108  377.126   96.731   69.881   10.177   65.218   9.5849 4.663521 13.98028 
1 1 1  -11   -7   18 o   74.022   7.0779  469.316   82.548  576.782  134.330  404.108  104.637   78.552   11.025   66.280   10.227 12.27174 15.03789 
1 1 1  -11   -6    1 o   71.129   22.499  504.756  285.910  504.756  285.910   0.0000   0.0000   71.129   22.499  ?   ?  0.000000 22.49865 
1 1 1  -11   -6    2 o  191.873   12.656  3144.67  385.154  3270.47  589.500  3050.97  508.756  186.684   20.115  183.471   17.601 3.213028 26.72855 
1 1 1  -11   -6    3 o  127.935   8.1870  1347.22  166.187  1366.56  350.821  1341.63  188.703  121.435   18.713  127.057   9.3776 -5.621750 20.93157 
1 1 1  -11   -6    4 o  111.130   7.8115  1015.11  137.582  1001.54  313.051  1018.36  153.167  102.730   19.823  110.902   8.7294 -8.171593 21.66024 
1 1 1  -11   -6    5 o   83.133   8.7497  575.101  114.278  422.811  258.419  612.123  127.414   65.800   21.446   85.482   9.5059 -19.68235 23.45837 
1 1 1  -11   -6    6 o   24.526   8.8049   42.825   43.823   3.3591  228.101   44.338   44.655   40.855   17.998   24.856   8.8918 15.99883 20.07495 
1 1 1  -11   -6    7 o   49.065   17.660  204.362  176.409  340.216  242.184   50.809  257.477   59.917   20.768   44.795   19.438 15.12194 28.44538 
1 1 1  -11   -6    8 o   96.306   13.992  819.675  208.638  788.554  276.381  860.906  318.120   90.272   19.745   92.566   21.890 -2.294144 29.47928 
1 1 1  -11   -6    9 o   90.999   23.339  863.344  340.380   0.0000   0.0000  863.344  340.380  ?   ?    90.999   23.339 0.000000 23.33867 
1 1 1  -11   -6   10 o   50.060   21.733  112.349  322.185   0.0000   0.0000  112.349  322.185  ?   ?    50.060   21.733 0.000000 21.73341 
1 1 1  -11   -6   11 f  104.338   9.6360  919.012  158.552  1008.68  181.582  631.250  325.294  108.727   10.606   75.734   24.003 32.99266 26.24146 
1 1 1  -11   -6   12 o   59.582   6.0088  291.779   56.325  356.151   93.390  254.977   70.613   64.654   9.3257   54.907   8.3239 9.746830 12.50024 
1 1 1  -11   -6   13 o   51.593   6.0512  219.699   48.851  227.572   73.530  213.479   65.360   51.416   9.3088   50.060   8.4890 1.355953 12.59829 
1 1 1  -11   -6   14 o   70.530   9.4752  424.762  103.897  424.762  103.897   0.0000   0.0000   70.530   9.4752  ?   ?  0.000000 9.475204 
1 1 1  -11   -6   15 o   90.644   6.5940  677.948   94.681  738.233  150.319  638.302  121.902   92.421   10.376   86.742   8.9388 5.678726 13.69567 
1 1 1  -11   -6   16 o  126.394   11.966  1434.66  238.370   0.0000   0.0000  1434.66  238.370  ?   ?   126.394   11.966 0.000000 11.96632 
1 1 1  -11   -6   17 o   66.956   9.5569  394.765   99.168   0.0000   0.0000  394.765   99.168  ?   ?    66.956   9.5569 0.000000 9.556923 
1 1 1  -11   -6   18 f   20.023   8.1732   17.300   41.276   15.674   58.508   18.912   58.241   22.574   9.5143   22.851   9.5533 -0.2766075 13.48280 
1 1 1  -11   -6   19 o   18.351   8.0877  -4.1822   46.104 -54.8004   64.281   49.444   66.163   18.073   8.5303   26.480   10.507 -8.406601 13.53385 
1 1 1  -11   -5    1 o  159.430   11.649  2144.05  294.180  2038.86  417.502  2247.78  414.579  150.232   17.767  158.956   16.596 -8.724487 24.31297 
1 1 1  -11   -5    2 o  254.686   15.169  5649.45  613.434  5714.17  898.892  5593.04  839.230  242.411   23.545  242.695   21.916 -0.2840881 32.16660 
1 1 1  -11   -5    3 o  115.486   11.689  1129.71  212.356  1109.67  325.151  1144.62  280.422  109.246   19.369  113.551   15.921 -4.304932 25.07251 
1 1 1  -11   -5    4 o   45.903   18.134  138.038  196.278   0.0000   0.0000  138.038  196.278  ?   ?    45.903   18.134 0.000000 18.13405 
1 1 1  -11   -5    5 o   34.718   8.7231  102.876   48.245  416.064  261.578   91.847   49.087   65.713   21.584   32.870   9.0678 32.84295 23.41183 
1 1 1  -11   -5    6 o   26.124   8.6610   53.820   42.081  251.931  225.512   46.673   42.833   54.181   19.897   25.032   8.7305 29.14932 21.72825 
1 1 1  -11   -5    7 o   39.229   8.4578  131.136   51.364   30.900  218.009  137.027   52.852   41.350   17.915   40.103   8.5253 1.247803 19.84002 
1 1 1  -11   -5    8 o   86.279   7.2129  611.735   98.352  749.858  257.838  588.216  106.396   88.899   18.773   84.305   8.0085 4.593742 20.40962 
1 1 1  -11   -5    9 o  100.751   6.6147  829.694  105.707  1137.31  292.862  783.614  113.349  111.214   17.054   97.629   7.3325 13.58423 18.56330 
1 1 1  -11   -5   10 o   53.369   7.4732  237.538   61.870  181.774  217.384  242.453   64.540   48.808   19.147   53.846   7.7368 -5.037807 20.65094 
1 1 1  -11   -5   11 o   67.218   5.5508  368.592   58.980  475.063  100.205  312.153   72.956   75.333   8.4874   61.193   7.6413 14.14032 11.42035 
1 1 1  -11   -5   12 o  114.185   7.4156  1076.10  134.328  1086.55  201.130  1067.69  180.479  112.239   11.393  112.079   10.208 0.1602325 15.29676 
1 1 1  -11   -5   13 o   45.242   6.2628  169.979   43.981  125.193   58.588  227.802   66.571   37.869   9.6668   51.809   8.3389 -13.94044 12.76654 
1 1 1  -11   -5   14 f   59.383   9.1508  301.358   83.890  301.358   83.890   0.0000   0.0000   59.383   9.1508  ?   ?  0.000000 9.150832 
1 1 1  -11   -5   15 o   77.884   9.3966  517.319  114.372  549.142  120.251  215.511  370.326   80.162   9.5956   53.767   23.322 26.39468 25.21873 
1 1 1  -11   -5   16 o   81.705   9.3186  573.597  119.269   0.0000   0.0000  573.597  119.269  ?   ?    81.705   9.3186 0.000000 9.318608 
1 1 1  -11   -5   17 o   94.442   7.2582  749.839  108.499  723.600  140.668  788.375  170.473   90.843   9.8668   93.197   11.728 -2.354080 15.32623 
1 1 1  -11   -5   18 o   55.459   10.387  279.896   88.510   0.0000   0.0000  279.896   88.510  ?   ?    55.459   10.387 0.000000 10.38748 
1 1 1  -11   -5   19 o   75.554   10.086  525.974  118.506  525.974  118.506   0.0000   0.0000   75.554   10.086  ?   ?  0.000000 10.08555 
1 1 1  -11   -4    1 o  153.051   10.995  1957.93  266.610  1787.66  351.547  2188.44  409.037  142.907   15.680  157.487   16.530 -14.58066 22.78427 
1 1 1  -11   -4    2 o  109.513   14.123  1037.31  240.944   0.0000   0.0000  1037.31  240.944  ?   ?   109.513   14.123 0.000000 14.12287 
1 1 1  -11   -4    3 o   39.160   14.916  102.519  129.145   80.335  228.001  112.999  156.707   45.020   18.868   41.953   16.312 3.067368 24.94181 
1 1 1  -11   -4    4 o   73.720   7.1441  445.440   82.949  396.553  235.948  452.334   88.605   65.001   20.423   74.165   7.5975 -9.164108 21.79046 
1 1 1  -11   -4    5 o   43.736   8.1998  161.181   55.100  185.432  219.035  159.543   56.931   50.138   19.344   43.428   8.5232 6.709602 21.13818 
1 1 1  -11   -4    6 o   98.386   7.0483  791.012  109.875  823.510  251.050  783.312  122.200   95.182   17.168   97.598   7.9182 -2.416046 18.90601 
1 1 1  -11   -4    7 o   87.913   7.0702  633.080   98.301  628.160  236.853  634.104  108.046   81.743   18.586   87.734   7.8024 -5.990860 20.15771 
1 1 1  -11   -4    8 o   80.126   6.8178  526.091   86.306  708.723  239.822  498.920   92.503   87.200   17.844   77.779   7.5515 9.421127 19.37600 
1 1 1  -11   -4    9 o   49.913   6.7854  206.400   52.620  481.668  209.303  187.827   54.366   71.037   18.345   47.397   7.4360 23.63995 19.79445 
1 1 1  -11   -4   10 o   66.231   6.6069  360.563   68.864  509.064  211.775  343.004   72.821   72.905   18.253   64.400   7.2132 8.504967 19.62668 
1 1 1  -11   -4   11 o   44.215   5.7062  160.998   39.304  190.432   62.015  141.238   50.812   47.341   8.5264   40.742   8.1043 6.599140 11.76348 
1 1 1  -11   -4   12 o   92.392   6.1171  697.712   89.636  650.191  124.170  749.423  129.528   87.957   8.9765   94.638   8.6775 -6.681068 12.48510 
1 1 1  -11   -4   13 o   44.981   9.0954  174.539   63.012  174.539   63.012   0.0000   0.0000   44.981   9.0954  ?   ?  0.000000 9.095381 
1 1 1  -11   -4   14 o   48.291   6.0831  192.984   45.815  153.321   60.866  244.837   69.593   41.987   9.3306   53.696   8.4010 -11.70871 12.55534 
1 1 1  -11   -4   15 o   34.869   7.5820  104.096   40.967   56.825   56.473  156.609   59.521   27.675   9.9881   42.497   9.0579 -14.82217 13.48356 
1 1 1  -11   -4   16 o   90.670   6.7287  680.276   96.617  672.059  132.258  689.678  141.482   88.558   9.5123   89.333   10.107 -0.7749634 13.87947 
1 1 1  -11   -4   17 o   23.919   9.3483   34.230   51.670   29.087   52.337  232.095  324.618   23.390   9.3248   50.027   21.767 -26.63706 23.68063 
1 1 1  -11   -4   18 o   60.259   6.7907  306.764   64.130  266.645   80.080  378.495  107.079   54.702   9.5241   64.506   10.788 -9.803402 14.39085 
1 1 1  -11   -4   19 o   82.218   6.9698  577.131   90.541  585.887  124.907  567.436  131.431   80.197   9.9807   78.072   10.848 2.125481 14.74053 
1 1 1  -11   -3    1 o   94.318   9.8756  739.410  146.365  682.627  228.845  778.717  190.400   87.263   17.053   95.550   12.816 -8.287392 21.33211 
1 1 1  -11   -3    2 o   35.198   13.830   68.886  113.582  112.023  207.709   50.484  135.663   45.590   18.436   35.968   14.765 9.622498 23.61932 
1 1 1  -11   -3    3 o  214.529   12.651  3876.77  430.989  3716.77  572.150  4086.66  655.296  204.972   17.673  212.715   19.532 -7.743134 26.34097 
1 1 1  -11   -3    4 o   71.864   7.6750  424.634   86.614  165.678  191.234  491.465   97.150   47.817   18.166   77.274   7.9979 -29.45713 19.84842 
1 1 1  -11   -3    5 o   80.187   6.2385  522.932   79.162  614.747  217.572  508.923   84.987   82.391   17.115   78.951   6.8156 3.439590 18.42253 
1 1 1  -11   -3    6 o   32.786   8.4397   91.317   44.397   32.981  169.714   95.602   45.999   37.863   16.093   33.528   8.5691 4.334576 18.23259 
1 1 1  -11   -3    7 o   84.962   7.3006  592.041   97.973  689.537  217.956  567.352  109.679   87.457   16.222   82.782   8.4239 4.675781 18.27862 
1 1 1  -11   -3    8 o   67.094   6.0143  367.359   63.680  708.560  222.020  336.773   66.473   88.327   16.362   64.067   6.5994 24.25987 17.64246 
1 1 1  -11   -3    9 o  103.123   6.5532  868.019  107.230  1076.33  264.754  827.142  117.280  109.516   15.597  100.348   7.3792 9.167816 17.25477 
1 1 1  -11   -3   10 o   51.283   6.8744  218.037   54.815  156.898  175.208  224.671   57.712   45.401   17.354   51.992   7.1484 -6.591293 18.76900 
1 1 1  -11   -3   11 f   88.244   8.9171  651.654  123.788   0.0000   0.0000  651.654  123.788  ?   ?    88.244   8.9171 0.000000 8.917115 
1 1 1  -11   -3   12 o  108.375   10.116  995.854  172.845   0.0000   0.0000  995.854  172.845  ?   ?   108.375   10.116 0.000000 10.11604 
1 1 1  -11   -3   13 o   99.471   6.6736  812.893  105.270  775.791  140.161  860.906  159.444   95.873   9.2819  100.555   10.077 -4.682106 13.70018 
1 1 1  -11   -3   14 o  105.255   6.8955  912.956  115.124  907.243  161.751  918.821  163.891  103.162   9.9537  103.774   10.026 -0.6125641 14.12815 
1 1 1  -11   -3   15 o   86.458   8.2494  626.606  112.381   0.0000   0.0000  626.606  112.381  ?   ?    86.458   8.2494 0.000000 8.249409 
1 1 1  -11   -3   16 o  105.568   7.3739  926.364  123.385  937.322  169.786  914.100  179.614  104.197   10.353  102.244   11.197 1.952637 15.24976 
1 1 1  -11   -3   17 o   80.625   6.5445  540.773   83.434  492.480  103.495  630.424  141.011   75.720   8.7291   84.330   10.726 -8.610123 13.82927 
1 1 1  -11   -3   18 o   43.818   9.7634  173.399   66.491  169.336   67.774  277.620  343.254   43.163   10.035   50.250   22.110 -7.086979 24.28056 
1 1 1  -11   -3   19 o   94.982   7.8220  779.646  117.448  926.754  183.441  677.453  152.894   98.939   11.861   84.767   11.614 14.17217 16.59963 
1 1 1  -11   -2    1 o   76.374   8.8577  482.309  105.900  628.404  214.828  435.412  121.716   84.086   16.607   71.839   10.970 12.24731 19.90315 
1 1 1  -11   -2    2 o  112.501   9.1974  1041.96  163.596  905.617  228.847  1184.46  233.957  102.544   14.388  118.452   12.575 -15.90809 19.10861 
1 1 1  -11   -2    3 o  203.622   11.865  3462.12  383.696  3170.47  455.595  4173.65  711.621  192.303   14.971  213.691   21.156 -21.38821 25.91780 
1 1 1  -11   -2    4 o   62.327   7.0308  318.542   68.674  676.530  227.761  282.741   72.026   86.946   17.033   58.451   7.9303 28.49553 18.78829 
1 1 1  -11   -2    5 o   98.171   6.6223  783.460  103.089  656.044  195.096  832.816  121.424   86.650   14.638  100.932   7.5981 -14.28240 16.49211 
1 1 1  -11   -2    6 o  130.380   6.7722  1381.80  140.350  1426.71  280.260  1366.77  162.147  128.742   13.867  129.227   7.9047 -0.4852448 15.96174 
1 1 1  -11   -2    7 o  114.578   6.5366  1067.73  118.965  1087.72  234.446  1060.80  138.059  112.321   13.347  113.798   7.6506 -1.476433 15.38464 
1 1 1  -11   -2    8 o   25.682   7.2921   55.181   31.266   1.1901  141.973   57.933   32.053   33.212   14.423   26.277   7.3563 6.935051 16.19070 
1 1 1  -11   -2    9 o   66.091   11.966  380.098  121.502  440.127  179.178  328.998  165.316   68.965   16.508   59.536   16.720 9.429054 23.49674 
1 1 1  -11   -2   10 f   51.318   7.4417  219.694   59.136   0.0000   0.0000  219.694   59.136  ?   ?    51.318   7.4417 0.000000 7.441669 
1 1 1  -11   -2   11 o  110.306   6.4928  994.230  113.730  956.020  162.803  1030.65  158.945  106.617   9.6790  111.082   9.0496 -4.465660 13.25054 
1 1 1  -11   -2   12 o   68.374   8.2492  391.432   88.147  391.432   88.147   0.0000   0.0000   68.374   8.2492  ?   ?  0.000000 8.249200 
1 1 1  -11   -2   13 o   56.401   5.6331  260.802   49.998  283.879   75.135  242.462   66.981   57.969   8.3683   53.598   8.0866 4.371582 11.63709 
1 1 1  -11   -2   14 o   63.231   8.5299  338.346   83.833   0.0000   0.0000  338.346   83.833  ?   ?    63.231   8.5299 0.000000 8.529882 
1 1 1  -11   -2   15 o   98.617   6.8705  802.397  107.395  813.755  151.062  790.790  152.711   97.652   9.8323   96.070   10.118 1.581062 14.10840 
1 1 1  -11   -2   16 o   76.546   6.1049  482.077   73.916  472.888  101.912  492.275  107.367   74.644   8.7244   76.015   9.0320 -1.371269 12.55754 
1 1 1  -11   -2   17 o   85.290   6.4933  604.274   87.671  602.553  121.562  606.141  126.560   83.477   9.2873   83.449   9.6888 0.2790833E-01 13.42111 
1 1 1  -11   -2   18 o   37.422   7.8928  122.584   45.628  123.892   61.756  121.012   67.710   36.873   10.170   36.341   10.852 0.5318451 14.87271 
1 1 1  -11   -2   19 o   60.390   9.0471  325.587   84.462  322.494   88.850  354.605  272.132   59.665   9.6669   50.837   20.895 8.828556 23.02297 
1 1 1  -11   -2   20 o   46.410   8.0619  193.362   57.514  295.586   92.590  129.139   73.389   55.314   10.882   36.090   11.397 19.22460 15.75789 
1 1 1  -11   -1    1 o  114.196   8.0114  1064.68  145.000  1106.41  239.626  1040.57  182.128  114.124   13.420  112.048   10.306 2.075768 16.92126 
1 1 1  -11   -1    2 o   82.113   14.964  587.757  188.765  587.757  188.765   0.0000   0.0000   82.113   14.964  ?   ?  0.000000 14.96388 
1 1 1  -11   -1    3 f  193.599   11.144  3110.39  342.660  3249.33  537.398  3015.20  444.813  192.340   17.716  187.696   14.983 4.644257 23.20221 
1 1 1  -11   -1    4 o   91.361   14.368  722.218  202.457  722.218  202.457   0.0000   0.0000   91.361   14.368  ?   ?  0.000000 14.36757 
1 1 1  -11   -1    5 o  111.287   8.1893  1014.73  144.343  1021.05  227.842  1010.49  186.557  109.307   13.345  110.003   10.771 -0.6960373 17.14968 
1 1 1  -11   -1    7 o   49.429   6.6665  201.561   51.218   46.354  114.053  240.768   57.323   33.286   13.586   54.064   6.7978 -20.77804 15.19200 
1 1 1  -11   -1    8 o   69.652   5.8579  395.093   64.475  358.589  143.479  404.330   72.173   63.225   14.532   70.299   6.5105 -7.074215 15.92378 
1 1 1  -11   -1    9 o   45.995   6.2501  174.655   44.665   0.0000   0.0000  174.655   44.665  ?   ?    45.995   6.2501 0.000000 6.250091 
1 1 1  -11   -1   10 f   86.902   7.8900  624.998  108.171   0.0000   0.0000  624.998  108.171  ?   ?    86.902   7.8900 0.000000 7.889976 
1 1 1  -11   -1   11 o  176.984   8.3296  2586.40  235.141  2590.85  396.763  2583.99  291.934  170.637   14.722  174.880   10.515 -4.243469 18.09129 
1 1 1  -11   -1   12 o   47.893   7.9011  193.561   58.251  193.561   58.251   0.0000   0.0000   47.893   7.9011  ?   ?  0.000000 7.901064 
1 1 1  -11   -1   13 o   79.250   6.0867  514.587   76.352  649.134  133.958  449.845   92.923   87.343   9.7836   73.318   8.0802 14.02510 12.68890 
1 1 1  -11   -1   14 f   92.492   7.9230  713.670  115.758   0.0000   0.0000  713.670  115.758  ?   ?    92.492   7.9230 0.000000 7.923028 
1 1 1  -11   -1   15 o  183.708   16.616  3181.85  481.624   0.0000   0.0000  3181.85  481.624  ?   ?   183.708   16.616 0.000000 16.61647 
1 1 1  -11   -1   16 o   32.762   7.2897   92.000   37.111   56.264   47.173  150.029   60.113   26.678   9.1702   41.399   9.3273 -14.72083 13.08019 
1 1 1  -11   -1   17 o   28.870   7.9937   72.395   38.067   69.222   50.015   76.765   58.689   28.668   9.4393   30.229   10.231 -1.561230 13.92006 
1 1 1  -11   -1   18 f   40.588   7.6071  142.967   47.438  130.965   60.184  162.657   77.085   37.967   9.8530   41.729   11.302 -3.762016 14.99407 
1 1 1  -11   -1   19 o   79.756   7.1225  543.730   89.654  671.328  142.888  460.880  115.139   85.270   10.744   70.706   10.531 14.56451 15.04456 
1 1 1  -11    0    1 o   90.253   12.525  690.269  175.446  690.269  175.446   0.0000   0.0000   90.253   12.525  ?   ?  0.000000 12.52512 
1 1 1  -11    0    2 o   52.948   7.5414  231.617   61.890  170.393  133.832  248.273   69.802   45.679   15.449   54.676   8.2616 -8.996468 17.51953 
1 1 1  -11    0    3 o   89.993   6.9635  659.022   99.176  956.833  234.786  594.342  109.417  105.555   14.314   85.114   8.1597 20.44150 16.47681 
1 1 1  -11    0    4 o  122.275   10.742  1243.80  207.381   0.0000   0.0000  1243.80  207.381  ?   ?   122.275   10.742 0.000000 10.74216 
1 1 1  -11    0    5 o   82.943   5.4386  556.334   71.552  502.723  155.594  570.712   80.577   76.281   13.270   83.874   6.0640 -7.592812 14.59002 
1 1 1  -11    0    6 o   59.252   4.6411  283.841   43.512  412.162  133.937  268.701   46.007   69.029   12.630   57.566   5.0621 11.46362 13.60683 
1 1 1  -11    0    7 o   42.771   4.4730  148.595   30.064  193.887   97.779  143.866   31.595   47.030   12.726   42.019   4.8003 5.010929 13.60082 
1 1 1  -11    0    8 f   93.452   8.8939  725.551  130.973   0.0000   0.0000  725.551  130.973  ?   ?    93.452   8.8939 0.000000 8.893946 
1 1 1  -11    0   10 o  111.901   7.1814  1027.81  127.501   0.0000   0.0000  1027.81  127.501  ?   ?   111.901   7.1814 0.000000 7.181447 
1 1 1  -11    0   11 o   51.932   7.4293  225.266   59.784  225.266   59.784   0.0000   0.0000   51.932   7.4293  ?   ?  0.000000 7.429259 
1 1 1  -11    0   12 o   54.651   5.1961  243.829   44.749  307.455   74.658  208.153   55.904   60.592   7.9140   49.900   7.2349 10.69207 10.72260 
1 1 1  -11    0   13 o   99.065   5.7970  800.959   91.199  693.683  114.562  986.565  150.691   91.246   7.9510  108.437   8.7880 -17.19137 11.85108 
1 1 1  -11    0   14 o   22.549   7.6590   39.479   32.893   38.582   33.308   74.823  209.076   22.429   7.7058   41.480   17.752 -19.05181 19.35240 
1 1 1  -11    0   15 o  113.149   6.4589  1051.95  116.084  922.689  140.743  1326.97  205.300  104.828   8.4904  124.289   10.453 -19.46048 13.46668 
1 1 1  -11    0   16 o   85.790   9.9381  634.745  133.473   0.0000   0.0000  634.745  133.473  ?   ?    85.790   9.9381 0.000000 9.938124 
1 1 1  -11    0   17 o   33.555   8.1044   98.579   42.887  113.893   53.866   72.063   70.881   35.762   9.3412   30.370   11.155 5.391306 14.54938 
1 1 1  -11    0   18 o   32.477   8.7302   94.078   46.199   94.626   57.220   93.051   78.300   32.479   10.033   32.888   11.773 -0.4097977 15.46876 
1 1 1  -11    0   19 o   23.690   8.8413   41.892   44.856   38.200   55.323   48.977   76.635   24.359   9.6261   27.626   11.189 -3.266319 14.75966 
1 1 1  -11    1    1 o  100.346   7.1502  819.128  113.694  875.539  192.605  788.960  140.852  101.980   12.075   97.867   9.1285 4.112457 15.13759 
1 1 1  -11    1    2 o  111.755   7.4578  1016.83  132.173  1071.46  216.724  984.473  166.779  112.842   12.237  109.196   9.6759 3.645714 15.60049 
1 1 1  -11    1    3 o   59.401   7.7413  291.115   71.603   0.0000   0.0000  291.115   71.603  ?   ?    59.401   7.7413 0.000000 7.741332 
1 1 1  -11    1    4 o  101.369   7.3521  837.846  118.065  810.991  185.818  856.028  152.894   97.904   12.161  101.723   9.5346 -3.818779 15.45334 
1 1 1  -11    1    5 o   61.808   12.650  331.436  120.514  331.436  120.514   0.0000   0.0000   61.808   12.650  ?   ?  0.000000 12.65038 
1 1 1  -11    1   12 o   55.829   5.2819  254.668   46.476  199.821   54.403  402.821   89.413   48.865   7.1954   69.307   8.2504 -20.44238 10.94727 
1 1 1  -11    1   13 o   75.934   8.5017  485.310  101.203   0.0000   0.0000  485.310  101.203  ?   ?    75.934   8.5017 0.000000 8.501699 
1 1 1  -11    1   14 o   26.408   7.2899   59.337   31.713   48.110   34.253  126.741   83.925   24.286   7.7986   38.060   12.206 -13.77366 14.48432 
1 1 1  -11    1   15 o   53.914   6.7320  242.137   56.629  266.970   70.226  195.967   95.755   56.155   8.0726   46.344   12.616 9.811161 14.97730 
1 1 1  -11    1   16 o   54.694   7.0646  251.058   60.190  268.271   71.786  210.312  110.449   56.073   8.2752   47.310   13.790 8.762943 16.08277 
1 1 1  -11    1   17 o   46.901   7.9274  189.947   57.189  210.145   68.546  143.682  103.741   48.817   9.1392   39.444   13.597 9.373119 16.38275 
1 1 1  -11    1   18 o   59.786   7.4971  306.564   69.920  315.259   85.418  288.907  121.725   59.578   9.2918   53.585   14.064 5.992485 16.85639 
1 1 1  -11    1   19 o   33.563   9.2489  104.428   51.100  126.900   66.265   71.457   80.264   36.354   10.706   29.875   11.658 6.479492 15.82811 
1 1 1  -11    2    1 o   59.881   6.5198  293.016   61.265  339.810  125.956  278.514   70.118   62.610   13.036   58.070   7.7648 4.540188 15.17362 
1 1 1  -11    2    2 o  119.900   7.6309  1171.92  145.178  1258.43  239.788  1121.86  182.410  122.120   12.486  116.437   9.9163 5.683235 15.94477 
1 1 1  -11    2    3 o  155.400   9.1314  1984.10  225.342  1858.39  287.950  2182.75  361.959  148.651   12.254  159.675   14.366 -11.02405 18.88209 
1 1 1  -11    2    4 o  124.341   7.9445  1264.11  156.738  1169.82  206.957  1390.94  240.023  118.214   11.106  128.584   11.836 -10.36932 16.23076 
1 1 1  -11    2   13 o   41.228   6.1970  141.692   39.490  140.639   45.477  144.921   79.625   40.763   7.2608   40.340   11.695 0.4225845 13.76542 
1 1 1  -11    2   14 o   20.327   7.0574   31.021   27.974   19.267   29.171  165.445   98.648   18.368   7.0669   42.735   13.170 -24.36678 14.94589 
1 1 1  -11    2   15 o   56.816   7.7205  272.236   68.153  273.311   71.004  259.654  242.924   56.794   8.0647   52.222   20.309 4.572910 21.85119 
1 1 1  -11    2   16 o   48.994   7.8153  205.046   59.022  213.885   65.566  167.282  135.525   49.745   8.5730   42.839   15.471 6.905823 17.68758 
1 1 1  -11    2   17 o   68.994   7.9892  408.106   86.292  460.450  105.723  303.634  149.359   72.428   9.3713   53.880   16.124 18.54853 18.64922 
1 1 1  -11    2   18 o  116.767   8.7882  1191.16  162.476  1330.79  239.144  1071.46  221.428  117.758   12.946  104.773   13.569 12.98502 18.75382 
1 1 1  -11    2   19 o   60.205   8.4009  325.124   78.475  521.665  128.461  208.113   99.119   73.428   11.333   44.413   13.098 29.01420 17.32036 
1 1 1  -11    3    1 o   88.028   6.6065  630.378   92.082  570.035  124.937  702.138  136.245   82.758   9.6458   92.038   9.4133 -9.279526 13.47782 
1 1 1  -11    3    2 o  121.789   10.644  1236.48  204.697   0.0000   0.0000  1236.48  204.697  ?   ?   121.789   10.644 0.000000 10.64436 
1 1 1  -11    3    3 o   59.371   5.9246  287.283   55.356  425.006  125.667  254.126   61.661   70.579   11.564   55.528   7.1264 15.05037 13.58311 
1 1 1  -11    3    4 o   64.256   5.1794  334.615   52.633  303.190   68.331  380.457   82.531   60.682   7.2003   67.911   7.7585 -7.228813 10.58489 
1 1 1  -11    3   13 o   38.375   6.4846  123.750   38.277  117.308   41.877  156.454   94.355   37.102   7.3365   41.690   12.885 -4.588291 14.82735 
1 1 1  -11    3   14 o   55.420   7.3117  257.684   63.054  309.162   75.408  138.036  114.965   60.502   8.0113   40.159   14.278 20.34312 16.37164 
1 1 1  -11    3   15 f   62.930   8.2465  336.151   80.782  336.151   80.782   0.0000   0.0000   62.930   8.2465  ?   ?  0.000000 8.246502 
1 1 1  -11    3   16 f   55.014   8.1205  260.129   69.114  284.774   78.014  170.230  149.003   57.250   8.8272   42.886   16.092 14.36330 18.35449 
1 1 1  -11    3   17 o   34.400   9.5728  107.022   54.449  119.990   58.849   29.900  143.510   36.288   9.8948   32.650   14.333 3.638668 17.41642 
1 1 1  -11    3   18 o   86.914   8.7779  668.039  120.020  941.387  193.696  497.683  152.912   98.506   12.618   69.657   14.243 28.84916 19.02858 
1 1 1  -11    3   19 o   23.179   9.2797   34.275   52.056  106.495   73.144 -39.8504   74.102   33.057   11.416   20.311   9.4471 12.74603 14.81765 
1 1 1  -11    4    1 o   84.601   6.0708  581.433   81.375  596.456  121.525  569.222  109.565   84.739   9.1357   83.021   8.3891 1.717773 12.40316 
1 1 1  -11    4    2 o   85.018   6.6338  589.342   89.245  680.514  171.798  555.646  104.444   89.122   12.423   82.102   8.0803 7.020355 14.81995 
1 1 1  -11    4    3 o   34.642   5.3619   98.974   28.670  192.339   56.338   66.344   33.306   48.023   7.6087   28.041   7.3553 19.98252 10.58266 
1 1 1  -11    4    4 o   39.228   5.0460  125.972   30.841  229.952   60.474   89.424   35.853   52.630   7.4090   32.544   7.1062 20.08636 10.26606 
1 1 1  -11    4   12 o   24.637   5.4172   51.196   20.708   51.196   20.708   0.0000   0.0000   24.637   5.4172  ?   ?  0.000000 5.417182 
1 1 1  -11    4   13 o   40.100   7.4649  136.951   45.989  144.541   48.234   61.076  152.501   41.172   7.6258   36.611   15.392 4.560852 17.17723 
1 1 1  -11    4   14 o   69.493   8.0020  407.045   87.076  448.256   97.835  249.980  190.996   72.668   8.6081   50.784   18.362 21.88402 20.27995 
1 1 1  -11    4   15 o   57.759   8.0934  284.621   72.515  304.935   79.297  180.880  179.199   59.581   8.5926   44.983   17.457 14.59759 19.45694 
1 1 1  -11    4   16 o   49.424   8.6271  214.059   65.535  262.255   77.352   91.456  123.370   54.491   9.2292   35.383   14.243 19.10781 16.97188 
1 1 1  -11    4   17 o   44.098   10.120  179.199   69.674  289.001   85.573 -36.7531  120.009   56.503   9.8535   26.835   12.317 29.66736 15.77335 
1 1 1  -11    4   18 o   27.198   9.7383   63.492   53.574   67.694   64.745   54.370   95.406   28.370   10.615   29.229   12.224 -0.8590775 16.18991 
1 1 1  -11    5    1 o   69.413   5.2935  390.939   58.166  366.549   74.828  428.177   92.459   66.730   7.1411   71.837   8.2171 -5.106514 10.88654 
1 1 1  -11    5    2 o  167.168   7.8423  2287.00  209.104  2175.27  233.784  2733.92  467.583  162.107   9.0781  174.158   17.051 -12.05093 19.31728 
1 1 1  -11    5    3 o   80.575   5.9281  528.465   75.653  454.798   81.095  1022.68  210.047   74.441   6.9087  109.136   12.280 -34.69485 14.08992 
1 1 1  -11    5    4 o   33.129   5.1483   90.603   26.321  189.264   47.053   45.671   31.754   47.890   6.3138   23.747   7.4964 24.14297 9.801075 
1 1 1  -11    5    5 o   92.065   6.7211  694.040   98.015  694.040   98.015   0.0000   0.0000   92.065   6.7211  ?   ?  0.000000 6.721077 
1 1 1  -11    5   11 o  114.242   7.1113  1079.17  128.938  1079.17  128.938   0.0000   0.0000  114.242   7.1113  ?   ?  0.000000 7.111295 
1 1 1  -11    5   12 o   55.556   5.2811  253.020   46.235  261.536   49.048  185.107  138.507   56.421   5.5210   45.047   15.700 11.37431 16.64263 
1 1 1  -11    5   13 o   30.077   8.4080   78.028   41.904   82.107   43.119   8.6416  177.829   30.811   8.4981   35.742   15.811 -4.930769 17.95023 
1 1 1  -11    5   14 o   77.487   8.8454  512.722  107.365  512.722  107.365   0.0000   0.0000   77.487   8.8454  ?   ?  0.000000 8.845433 
1 1 1  -11    5   15 o   35.789   9.6011  114.922   55.943  137.143   61.577   9.8854  133.876   38.983   9.8882   31.163   13.756 7.819380 16.94078 
1 1 1  -11    5   16 o   46.628   13.385  215.267  104.772   0.0000   0.0000  215.267  104.772  ?   ?    46.628   13.385 0.000000 13.38528 
1 1 1  -11    5   17 o   54.488   9.7985  272.525   82.027  564.588  136.810  108.609  102.492   77.173   11.463   34.677   13.269 42.49604 17.53449 
1 1 1  -11    5   18 o   50.393   10.272  244.158   79.760  918.625  209.629  129.989   86.247   91.315   14.907   35.623   12.391 55.69190 19.38435 
1 1 1  -11    6    1 o  133.848   6.8294  1464.07  145.315  1456.18  182.070  1477.93  241.193  132.523   8.6612  131.551   11.614 0.9713440 14.48800 
1 1 1  -11    6    2 o  112.610   5.9495  1031.34  106.483  1196.65  163.541  909.682  140.296  120.093   8.5945  104.692   8.4744 15.40177 12.06982 
1 1 1  -11    6    3 o   36.749   5.3509  111.412   30.444  134.697   45.759   92.919   40.779   39.953   7.4548   32.995   7.8606 6.957539 10.83347 
1 1 1  -11    6    4 o   55.138   4.9886  247.478   43.398  224.487   55.386  284.042   69.848   52.020   6.8410   58.343   7.6934 -6.322773 10.29507 
1 1 1  -11    6    5 o   89.740   7.0584  663.068  100.217  663.068  100.217   0.0000   0.0000   89.740   7.0584  ?   ?  0.000000 7.058429 
1 1 1  -11    6    6 o   63.064   6.8927  329.074   68.204  329.074   68.204   0.0000   0.0000   63.064   6.8927  ?   ?  0.000000 6.892693 
1 1 1  -11    6    7 o   64.793   5.9529  344.288   60.832  344.288   60.832   0.0000   0.0000   64.793   5.9529  ?   ?  0.000000 5.952888 
1 1 1  -11    6    8 o   84.009   6.0403  577.791   80.397  577.791   80.397   0.0000   0.0000   84.009   6.0403  ?   ?  0.000000 6.040276 
1 1 1  -11    6    9 o   90.624   6.1403  673.420   88.233  673.420   88.233   0.0000   0.0000   90.624   6.1403  ?   ?  0.000000 6.140319 
1 1 1  -11    6   10 o  121.758   7.8855  1235.89  152.319  1180.39  189.466  1337.29  256.120  117.272   10.232  121.922   13.391 -4.650040 16.85225 
1 1 1  -11    6   11 o   66.512   5.3673  362.146   56.456  374.651   60.045  266.808  165.793   67.574   5.6219   52.135   17.187 15.43931 18.08299 
1 1 1  -11    6   12 o  100.765   8.6755  858.631  138.075  979.595  183.955  702.544  208.961  105.862   11.058   85.686   15.874 20.17630 19.34561 
1 1 1  -11    6   13 o   50.317   6.2990  210.861   49.446  210.861   49.446   0.0000   0.0000   50.317   6.2990  ?   ?  0.000000 6.298975 
1 1 1  -11    6   14 o   24.976   9.4669   42.464   51.861   56.085   54.572 -84.5460  166.639   27.056   9.8102   30.142   14.069 -3.085703 17.15133 
1 1 1  -11    6   15 o   30.184   12.049   61.011   87.484   0.0000   0.0000   61.011   87.484  ?   ?    30.184   12.049 0.000000 12.04873 
1 1 1  -11    6   16 o   45.655   10.198  193.409   72.388  588.326  143.294   58.093   83.878   78.930   11.739   29.260   11.756 49.66992 16.61394 
1 1 1  -11    6   17 o   23.785   9.5689   35.766   55.649   95.927   76.356 -32.3957   81.274   31.909   11.599   21.759   10.041 10.15043 15.34150 
1 1 1  -11    7    1 o  123.972   11.239  1317.78  219.829  1317.78  219.829   0.0000   0.0000  123.972   11.239  ?   ?  0.000000 11.23937 
1 1 1  -11    7    2 o  110.881   6.1759  1003.87  108.791  1111.28  161.061  913.747  147.536  115.317   8.8234  104.446   8.9423 10.87156 12.56250 
1 1 1  -11    7    3 o   47.435   5.3096  184.422   39.484  207.119   58.778  165.759   53.300   49.631   7.6724   44.243   7.8399 5.387539 10.96950 
1 1 1  -11    7    4 o   20.185   6.4211   32.758   23.263   32.924   32.863   32.591   32.934   21.397   7.6307   21.347   7.6362 0.4927635E-01 10.79537 
1 1 1  -11    7    5 o   52.610   16.733  261.686  157.978  261.686  157.978   0.0000   0.0000   52.610   16.733  ?   ?  0.000000 16.73285 
1 1 1  -11    7    6 o   94.019   7.6684  734.114  113.996  734.114  113.996   0.0000   0.0000   94.019   7.6684  ?   ?  0.000000 7.668436 
1 1 1  -11    7    7 o   76.148   6.8707  479.470   82.551  479.470   82.551   0.0000   0.0000   76.148   6.8707  ?   ?  0.000000 6.870666 
1 1 1  -11    7    8 o   20.941   7.0117   34.305   27.564   38.276   27.985 -94.7890  159.557   21.807   7.0539   29.829   13.870 -8.022156 15.56098 
1 1 1  -11    7    9 o   29.457   13.685 -89.0172  154.729   0.0000   0.0000 -89.0172  154.729  ?   ?    29.457   13.685 0.000000 13.68456 
1 1 1  -11    7   10 o   87.473   8.2972  645.290  114.378  657.751  136.937  616.535  208.012   87.267   10.020   79.134   16.988 8.133278 19.72262 
1 1 1  -11    7   11 o   41.826   6.6525  147.215   42.894  149.569   43.945   99.748  197.315   42.130   6.7689   41.434   17.468 0.6959496 18.73380 
1 1 1  -11    7   12 f   23.215   8.0509   41.574   36.399   41.574   36.399   0.0000   0.0000   23.215   8.0509  ?   ?  0.000000 8.050905 
1 1 1  -11    7   13 o   90.630   7.4382  690.942  106.576  884.110  130.556  305.097  184.516  102.119   8.0813   53.521   18.140 48.59803 19.85881 
1 1 1  -11    7   14 o   29.570   12.068   51.354   89.964   0.0000   0.0000   51.354   89.964  ?   ?    29.570   12.068 0.000000 12.06769 
1 1 1  -11    7   15 o   58.557   9.8392  311.146   88.638  1652.71  355.123  222.014   91.535  119.512   19.286   47.856   12.011 71.65565 22.72025 
1 1 1  -11    7   16 o   32.494   10.492  100.283   61.939  257.621   99.031  -0.8114   79.381   50.277   12.421   23.579   10.491 26.69802 16.25871 
1 1 1  -11    8    1 o   69.226   5.3337  390.936   58.440  434.645   86.271  353.874   79.442   72.216   7.6039   65.009   7.8183 7.207726 10.90623 
1 1 1  -11    8    2 o   43.752   5.8996  158.495   40.121  249.817   70.697  115.113   48.727   54.249   8.4451   36.508   8.5229 17.74144 11.99830 
1 1 1  -11    8    3 o  108.153   8.5807  980.132  146.807  980.132  146.807   0.0000   0.0000  108.153   8.5807  ?   ?  0.000000 8.580712 
1 1 1  -11    8    4 o   92.383   5.8481  697.721   85.730  667.976  106.873  751.402  143.574   89.662   7.5431   93.929   9.7240 -4.267365 12.30671 
1 1 1  -11    8    5 o   57.913   7.3880  280.682   66.690  280.682   66.690   0.0000   0.0000   57.913   7.3880  ?   ?  0.000000 7.388010 
1 1 1  -11    8    6 o   61.938   7.4312  321.106   71.950  321.106   71.950   0.0000   0.0000   61.938   7.4312  ?   ?  0.000000 7.431228 
1 1 1  -11    8    7 o   65.068   6.9426  352.420   70.941  352.420   70.941   0.0000   0.0000   65.068   6.9426  ?   ?  0.000000 6.942595 
1 1 1  -11    8    8 o   32.277   8.4502   90.480   44.014   90.480   44.014   0.0000   0.0000   32.277   8.4502  ?   ?  0.000000 8.450192 
1 1 1  -11    8    9 o   59.519   7.1404  296.869   66.433  296.869   66.433   0.0000   0.0000   59.519   7.1404  ?   ?  0.000000 7.140387 
1 1 1  -11    8   10 o   54.611   6.8626  249.654   58.457  239.043   60.210  423.949  244.022   53.267   7.2770   61.884   20.862 -8.617191 22.09449 
1 1 1  -11    8   11 o   65.929   6.7417  362.296   69.897  376.375   72.772  194.618  251.146   67.145   6.8927   48.000   19.933 19.14454 21.09131 
1 1 1  -11    8   12 o  112.887   7.6627  1074.20  137.155  1280.77  172.367  717.665  226.450  122.174   8.9066   83.163   17.619 39.01124 19.74270 
1 1 1  -11    8   13 o   57.580   10.472  301.799   92.633  856.841  189.342  127.144  106.212   95.160   12.799   37.372   13.665 57.78833 18.72331 
1 1 1  -11    8   14 o   23.569   8.3915   43.831   39.726   60.342   46.662   0.3398   75.730   26.700   9.1220   23.632   10.392 3.067812 13.82768 
1 1 1  -11    8   15 o   24.848   9.8241   42.023   57.649  153.890   87.044 -45.3866   76.942   38.917   12.425   20.577   9.5894 18.34010 15.69517 
1 1 1  -11    9    1 o   43.633   5.9153  157.955   40.106  192.144   61.627  132.835   52.824   47.354   8.4702   39.146   8.6871 8.207748 12.13297 
1 1 1  -11    9    2 o   39.113   6.2376  128.001   37.607  124.456   53.539  131.453   52.836   37.788   9.0098   38.922   8.7262 -1.134377 12.54290 
1 1 1  -11    9    3 o   42.945   5.8603  153.059   39.094  160.065   54.730  145.760   55.862   43.181   8.2470   40.984   8.8077 2.197193 12.06600 
1 1 1  -11    9    4 o   30.454   6.9905   79.354   33.238  111.698   47.220   47.590   46.794   35.882   8.3989   25.338   9.0982 10.54462 12.38221 
1 1 1  -11    9    5 o   75.270   8.4921  480.124  100.173  480.124  100.173   0.0000   0.0000   75.270   8.4921  ?   ?  0.000000 8.492144 
1 1 1  -11    9    6 f   68.085   6.8403  385.797   73.279  378.221   76.569  468.336  252.720   67.234   7.2550   64.848   21.212 2.385735 22.41820 
1 1 1  -11    9    7 o   73.501   7.2546  451.877   83.941  442.610   88.672  531.827  260.445   72.482   7.7923   68.509   21.446 3.972923 22.81775 
1 1 1  -11    9    8 o   24.811   8.4169   49.067   39.724   50.576   40.271  -5.3215  241.805   25.113   8.4748   39.266   17.815 -14.15296 19.72846 
1 1 1  -11    9    9 o   51.195   7.5849  222.380   60.063  210.997   61.426  470.368  286.708   49.671   8.0270   63.168   22.538 -13.49703 23.92452 
1 1 1  -11    9   10 o   57.394   8.4875  283.067   75.355  286.725   78.248  236.322  279.734   57.625   8.7917   50.220   20.961 7.405079 22.73026 
1 1 1  -11    9   11 o   52.930   8.8840  245.293   72.345  258.272   76.008  120.315  235.868   54.220   9.1121   42.589   18.543 11.63149 20.66074 
1 1 1  -11    9   12 o   55.557   7.4396  265.084   64.270  312.450   75.129  135.843  124.103   60.036   8.0483   38.492   14.631 21.54412 16.69887 
1 1 1  -11    9   13 o   47.526   7.7973  197.789   57.056  257.087   71.408   93.082   94.888   53.826   8.6074   33.172   12.750 20.65359 15.38321 
1 1 1  -11    9   14 o   36.516   8.7271  122.781   50.137  178.224   63.591   31.697   81.507   43.770   9.3899   26.254   11.156 17.51690 14.58155 
1 1 1  -11    9   15 o   28.908   9.1153   78.388   46.959  132.099   58.935 -15.0069   77.714   36.832   9.8434   22.083   10.050 14.74944 14.06763 
1 1 1  -11   10    1 o   44.306   6.5862  164.775   45.128  126.641   58.453  221.039   71.001   37.843   9.6532   50.432   9.1642 -12.58934 13.31040 
1 1 1  -11   10    2 o   41.968   6.3935  147.759   41.446  124.179   52.696  186.001   67.109   37.647   8.9136   46.047   9.4538 -8.399757 12.99335 
1 1 1  -11   10    3 f   53.683   5.9721  238.721   50.270  186.362   59.099  375.742   95.604   46.551   8.2620   65.960   9.3489 -19.40849 12.47649 
1 1 1  -11   10    4 o   35.531   8.8737  110.762   50.140  110.762   50.140   0.0000   0.0000   35.531   8.8737  ?   ?  0.000000 8.873710 
1 1 1  -11   10    5 o   21.125   8.1161   26.979   38.442   29.499   38.877 -83.5704  257.496   21.567   8.1913   37.579   17.523 -16.01128 19.34266 
1 1 1  -11   10    6 o   46.534   8.3101  186.779   59.417  195.405   60.940   20.624  267.452   47.613   8.3277   41.430   18.773 6.182632 20.53723 
1 1 1  -11   10    7 o   51.691   18.132  272.584  184.888  282.254  243.465  259.410  284.173   52.355   20.339   51.621   21.301 0.7340622 29.45174 
1 1 1  -11   10    8 o   77.398   7.4789  503.681   91.178  497.371   95.663  566.295  301.339   76.662   7.9384   67.634   23.181 9.028313 24.50238 
1 1 1  -11   10    9 o   54.018   7.9646  250.202   66.563  244.835   68.492  341.517  282.510   53.254   8.3370   54.409   21.673 -1.155289 23.22105 
1 1 1  -11   10   10 o   44.037   8.7218  171.633   59.095  165.302   60.906  273.392  244.171   42.994   9.1617   49.294   19.969 -6.300198 21.97047 
1 1 1  -11   10   11 o   59.853   8.6723  315.669   80.379  382.497   94.559  141.615  152.604   65.523   9.3096   39.441   15.854 26.08249 18.38482 
1 1 1  -11   10   12 o   25.054   9.3199   48.143   49.766   79.281   56.046 -67.9050  108.199   29.806   9.9981   23.805   11.183 6.000963 15.00100 
1 1 1  -11   10   13 o   56.285   8.5550  286.717   74.386  583.422  116.586   83.001   96.604   79.730   9.3448   31.417   12.619 48.31360 15.70218 
1 1 1  -11   11    1 o   42.767   6.8554  154.906   45.184  120.906   57.117  211.771   73.866   36.857   9.6150   48.884   9.8145 -12.02695 13.73942 
1 1 1  -11   11    2 f   16.812   7.7207 -29.8356   47.249 -35.6800  262.439 -29.6399   48.034   39.049   18.028   16.995   7.7975 22.05389 19.64238 
1 1 1  -11   11    3 o   55.163   21.452  339.972  271.037  339.972  271.037   0.0000   0.0000   55.163   21.452  ?   ?  0.000000 21.45173 
1 1 1  -11   11    4 o   69.325   5.7980  396.556   63.522  371.949   84.300  428.885   96.625   66.055   8.1758   70.667   8.7602 -4.612488 11.98273 
1 1 1  -11   11    5 o   54.320   8.1262  252.746   68.244  251.666   70.048  272.905  302.634   54.083   8.3922   52.046   21.770 2.037510 23.33109 
1 1 1  -11   11    6 f   45.442   18.420  180.771  207.911   60.011  287.383  313.389  301.163   43.236   19.538   53.585   21.998 -10.34888 29.42168 
1 1 1  -11   11    7 o   71.137   8.0672  431.877   89.916  454.733   94.940  232.908  280.125   72.868   8.3176   49.113   20.765 23.75518 22.36921 
1 1 1  -11   11    8 o   18.577   8.0865  -2.3490   44.837  -6.5379   45.520  134.054  259.757   18.308   8.0537   43.384   19.155 -25.07546 20.77881 
1 1 1  -11   11    9 o   34.088   9.7372  106.138   55.575  114.337   57.656  -1.3706  208.770   35.301   9.8603   35.218   16.194 0.8356094E-01 18.95989 
1 1 1  -11   11   10 o   42.545   9.8052  167.249   65.172  216.374   70.785 -106.1702  166.997   48.774   9.4400   28.301   13.472 20.47330 16.45005 
1 1 1  -11   11   11 o   52.308   13.542  285.023  113.869  566.621  215.655  176.165  134.084   66.234   19.259   40.543   15.255 25.69118 24.56913 
1 1 1  -11   11   12 o   31.425   11.361   94.843   73.118  143.891  125.046   69.360   90.132   36.528   14.460   29.548   12.071 6.979872 18.83646 
1 1 1  -11   12    1 o   67.165   6.7968  377.826   71.811  299.775   80.268  690.757  160.723   58.792   8.8327   87.285   11.851 -28.49233 14.78040 
1 1 1  -11   12    2 o   75.866   6.7508  480.903   80.836  400.629   88.755  871.474  195.774   68.400   8.3056   97.044   12.973 -28.64360 15.40372 
1 1 1  -11   12    3 o   31.192   8.8269   85.500   45.891   28.871   52.699  263.169   93.345   23.407   9.3489   53.687   11.260 -30.27909 14.63543 
1 1 1  -11   12    4 o   35.292   9.7853  111.692   57.002  104.060   57.934  343.061  318.996   34.113   10.000   53.973   22.444 -19.85936 24.57067 
1 1 1  -11   12    6 o   63.295   9.0572  353.167   88.831  353.167   88.831   0.0000   0.0000   63.295   9.0572  ?   ?  0.000000 9.057158 
1 1 1  -11   12    7 o   67.505   8.7872  401.864   92.370  401.864   92.370   0.0000   0.0000   67.505   8.7872  ?   ?  0.000000 8.787201 
1 1 1  -11   12    8 f   36.493   10.011  124.169   60.023  124.169   60.023   0.0000   0.0000   36.493   10.011  ?   ?  0.000000 10.01066 
1 1 1  -11   12    9 o   30.049   10.002   81.890   56.095   81.890   56.095   0.0000   0.0000   30.049   10.002  ?   ?  0.000000 10.00154 
1 1 1  -11   12   10 f   24.850   9.7200   45.058   55.896   45.058   55.896   0.0000   0.0000   24.850   9.7200  ?   ?  0.000000 9.720049 
1 1 1  -11   12   11 o   38.323   9.4854  142.331   57.669  269.835   79.594   1.4292   83.671   52.943   9.7860   23.657   10.630 29.28567 14.44833 
1 1 1  -11   13    1 o   70.495   6.7238  418.606   74.687  371.586   90.006  522.559  133.830   65.119   8.8986   75.299   11.508 -10.18060 14.54732 
1 1 1  -11   13    2 o   24.299   9.4778   37.794   53.030   30.485   53.712  319.974  333.752   23.519   9.4224   50.618   22.048 -27.09911 23.97663 
1 1 1  -11   13    3 o   34.591   9.9864  109.830   58.170  111.924   59.376   59.873  290.048   34.881   10.095   40.739   18.859 -5.858295 21.39114 
1 1 1  -11   13    4 o   41.010   18.616  109.828  264.471   0.0000   0.0000  109.828  264.471  ?   ?    41.010   18.616 0.000000 18.61626 
1 1 1  -11   13    5 o   40.781   18.242  133.810  243.512   0.0000   0.0000  133.810  243.512  ?   ?    40.781   18.242 0.000000 18.24189 
1 1 1  -11   13    6 o   43.066   8.8986  168.625   59.103  152.119   61.012  420.047  238.116   40.470   9.5974   54.314   20.351 -13.84368 22.50008 
1 1 1  -11   13    7 o   40.958   9.2704  155.528   59.151  153.620   61.530  178.766  214.774   40.469   9.6652   40.903   17.751 -0.4331703 20.21195 
1 1 1  -11   13    8 o   25.120   9.3508   51.331   50.112   39.540   52.868  155.678  157.272   23.864   9.4165   37.924   15.763 -14.05966 18.36187 
1 1 1  -11   13    9 o   19.486   8.3442   10.344   46.243   17.379   54.099  -8.7391   89.105   21.328   9.0764   23.595   10.747 -2.266809 14.06726 
1 1 1  -11   14    1 o   45.892   7.7907  186.137   54.988  163.939   66.445  234.381   97.956   41.698   10.098   48.142   12.607 -6.443962 16.15270 
1 1 1  -11   14    2 o   44.262   9.5009  181.466   65.070  181.466   65.070   0.0000   0.0000   44.262   9.5009  ?   ?  0.000000 9.500886 
1 1 1  -11   14    4 o   23.379   9.1498   37.321   49.551   35.863   50.786   66.198  226.033   23.340   9.2230   36.321   16.756 -12.98146 19.12631 
1 1 1  -11   14    5 o   43.506   9.6713  179.419   65.373  189.361   69.045   93.326  203.180   44.508   9.9730   35.976   16.326 8.531441 19.13099 
1 1 1  -11   14    6 o   48.502   8.7708  218.805   65.355  226.248   73.439  190.472  143.291   48.471   9.8351   39.415   15.518 9.056862 18.37259 
1 1 1  -11   14    7 o   36.893   9.6028  134.151   57.057  220.238   73.404   2.7429   90.691   47.204   10.057   24.244   10.964 22.96038 14.87762 
1 1 1  -11   15    1 o   36.101   11.170  132.773   70.885   7.9262  109.648  222.417   92.912   26.664   12.057   45.689   12.422 -19.02530 17.31133 
1 1 1  -11   15    2 o   24.669   10.801   20.191   81.027   0.0000   0.0000   20.191   81.027  ?   ?    24.669   10.801 0.000000 10.80092 
1 1 1  -11   15    3 o   35.064   8.9851  118.664   50.480   76.273   58.445  243.178  100.165   28.341   10.169   46.446   13.005 -18.10432 16.50852 
1 1 1  -11   15    4 o   22.356   9.0781   33.182   50.592   47.319   57.956 -12.0885  103.711   24.620   9.8134   24.448   11.303 0.1726723 14.96884 
1 1 1  -10  -15    1 o   33.002   11.124   98.149   69.383  134.379  137.010   85.653   80.463   38.596   15.181   31.964   11.859 6.631447 19.26403 
1 1 1  -10  -15    2 o   42.376   11.912  171.444   83.868 -75.2703  139.443  311.275  104.979   27.322   12.791   57.455   11.849 -30.13252 17.43555 
1 1 1  -10  -15    3 o   47.908   10.318  209.973   76.516  112.999  140.475  250.882   91.239   37.522   15.165   51.833   11.350 -14.31093 18.94242 
1 1 1  -10  -15    4 o   30.884   11.023   80.330   68.589   31.575  148.148   93.631   77.381   33.064   14.537   32.886   11.711 0.1778946 18.66784 
1 1 1  -10  -15    5 o   31.566   10.780   87.129   65.163  110.967  147.415   81.340   72.646   37.654   15.416   31.200   11.318 6.454435 19.12493 
1 1 1  -10  -15    6 o   32.978   10.911   97.918   66.795 -45.8581  154.699  130.864   74.053   29.869   13.808   37.367   11.392 -7.497749 17.90086 
1 1 1  -10  -15    7 o   37.850   15.896  111.129  162.380  111.129  162.380   0.0000   0.0000   37.850   15.896  ?   ?  0.000000 15.89594 
1 1 1  -10  -15    8 f   39.987   10.752  151.298   70.060   38.363  147.225  184.359   79.658   32.681   14.425   43.858   11.313 -11.17715 18.33210 
1 1 1  -10  -15    9 o   27.994   10.448   63.170   62.647   14.105  125.874   79.325   72.227   29.565   13.178   30.463   11.248 -0.8979359 17.32581 
1 1 1  -10  -14    1 o   28.398   10.700   57.815   66.000   16.096  134.434   71.065   75.759   31.883   13.937   30.728   11.486 1.154823 18.05984 
1 1 1  -10  -14    2 o   31.771   15.115 -157.9546  209.627   0.0000   0.0000 -157.9546  209.627  ?   ?    31.771   15.115 0.000000 15.11533 
1 1 1  -10  -14    3 o   40.355   17.369   84.465  202.208   0.0000   0.0000   84.465  202.208  ?   ?    40.355   17.369 0.000000 17.36873 
1 1 1  -10  -14    4 f   28.631   10.765   58.983   66.746 -15.1288  161.347   74.285   73.314   32.767   14.738   30.936   11.347 1.830618 18.60047 
1 1 1  -10  -14    5 o   55.871   18.076  329.079  183.759  329.079  183.759   0.0000   0.0000   55.871   18.076  ?   ?  0.000000 18.07597 
1 1 1  -10  -14    6 f   25.213   10.149   32.566   62.629   87.716  183.258   25.273   66.642   39.310   16.716   25.005   10.316 14.30503 19.64324 
1 1 1  -10  -14    7 o   46.641   11.441  200.155   84.465   15.779  199.648  240.351   93.219   36.770   16.477   51.064   11.696 -14.29473 20.20682 
1 1 1  -10  -14    8 o   88.947   19.776  872.287  273.300  872.287  273.300   0.0000   0.0000   88.947   19.776  ?   ?  0.000000 19.77579 
1 1 1  -10  -14    9 o   66.682   8.9723  387.382   93.007  456.711  266.649  377.779   99.239   60.241   21.709   65.308   9.8317 -5.067173 23.83187 
1 1 1  -10  -14   10 o   46.104   8.2477  185.943   58.424  303.872  107.076  135.950   69.717   56.668   12.207   38.313   10.893 18.35493 16.36022 
1 1 1  -10  -14   11 o   50.996   7.2918  224.042   57.623  342.020  101.624  168.137   69.955   60.757   10.886   42.501   10.404 18.25674 15.05808 
1 1 1  -10  -13    1 o   68.189   11.080  408.499  116.376 -78.0180  342.479  472.009  123.739   43.567   20.279   73.503   10.883 -29.93562 23.01521 
1 1 1  -10  -13    2 o   86.521   9.9156  641.038  134.367  482.725  405.314  660.585  142.421   64.573   25.879   87.549   10.403 -22.97611 27.89117 
1 1 1  -10  -13    3 o   62.361   10.252  337.495   98.427   78.538  402.887  353.932  101.503   50.743   23.013   63.861   10.317 -13.11706 25.21933 
1 1 1  -10  -13    4 o  111.929   10.690  1078.75  188.523  903.992  409.653  1125.71  212.345   85.329   26.925  113.365   11.922 -28.03591 29.44600 
1 1 1  -10  -13    5 o   70.732   10.238  432.733  112.147   56.638  380.254  468.563  117.367   49.109   22.304   73.626   10.274 -24.51752 24.55674 
1 1 1  -10  -13    6 o   54.396   10.015  258.105   83.691  294.041  374.790  256.219   85.859   56.403   23.943   54.051   10.336 2.352425 26.07847 
1 1 1  -10  -13    7 o   47.031   10.345  195.947   75.496  358.020  362.687  188.607   77.187   58.112   24.028   45.983   10.721 12.12870 26.31192 
1 1 1  -10  -13    8 o   66.382   8.6399  376.177   89.313  571.173  341.917  361.898   92.525   67.562   24.547   64.811   9.2095 2.750648 26.21770 
1 1 1  -10  -13    9 o   26.485   10.143   46.312   59.916   41.639  291.571   46.518   61.223   43.266   19.603   26.653   10.242 16.61268 22.11770 
1 1 1  -10  -13   10 o   76.869   6.5984  492.056   80.116  598.687  134.634  433.595   99.688   82.359   10.487   70.843   9.0274 11.51572 13.83719 
1 1 1  -10  -13   11 o   56.952   6.8102  273.025   60.637  393.780  108.381  218.005   73.158   66.338   10.600   49.546   9.6041 16.79240 14.30356 
1 1 1  -10  -13   12 o   29.048   8.9710   73.576   45.747   68.107   74.480   76.889   57.972   29.990   11.350   30.009   10.168 -0.1920891E-01 15.23863 
1 1 1  -10  -13   13 o   22.241   8.6282   31.283   43.766   68.491   72.198   9.6681   55.029   29.585   11.180   21.472   9.1461 8.112913 14.44476 
1 1 1  -10  -13   14 o   55.942   7.0242  269.750   61.295  282.697   90.203  258.644   83.548   54.770   10.709   52.615   10.324 2.154591 14.87540 
1 1 1  -10  -12    1 o   50.782   10.528  225.007   82.477  462.645  434.064  216.105   84.007   65.834   26.640   49.608   10.913 16.22556 28.78910 
1 1 1  -10  -12    2 o   62.436   10.487  336.792  100.734  126.006  418.907  349.728  103.780   53.947   24.043   63.597   10.604 -9.650276 26.27789 
1 1 1  -10  -12    3 o   65.970   9.8456  372.100  100.427  272.661  417.121  378.219  103.471   58.538   25.064   66.415   10.085 -7.877277 27.01641 
1 1 1  -10  -12    4 o   84.884   8.8394  604.945  117.923  1309.65  481.781  560.036  121.622  104.926   28.187   81.301   9.5616 23.62541 29.76482 
1 1 1  -10  -12    5 f   61.508   9.9546  324.975   94.324  254.451  384.709  329.485   97.293   56.969   24.223   61.826   10.223 -4.857094 26.29166 
1 1 1  -10  -12    6 f   77.898   9.6310  515.570  117.114  421.185  394.875  524.673  122.632   63.572   25.520   78.388   10.039 -14.81630 27.42342 
1 1 1  -10  -12    7 o   50.906   10.552  226.768   82.861   6.6621  387.795  237.298   84.820   48.922   22.337   52.094   10.569 -3.172447 24.71106 
1 1 1  -10  -12    8 o   36.741   10.901  117.684   68.492 -135.8426  384.711  125.983   69.604   44.986   21.119   37.903   10.919 7.083710 23.77454 
1 1 1  -10  -12    9 o   68.546   9.2472  400.467   98.521  524.266  405.768  392.712  101.560   66.711   26.163   67.664   9.6866 -0.9526215 27.89821 
1 1 1  -10  -12   10 o   23.349   8.7961   35.553   44.603   67.716   73.813   17.054   55.980   30.516   11.351   22.827   9.4394 7.688934 14.76286 
1 1 1  -10  -12   11 o   39.523   10.538  139.896   67.644  143.403  332.564  139.745   69.089   48.623   21.560   39.468   10.704 9.155678 24.07118 
1 1 1  -10  -12   12 o   72.194   9.0624  450.100  102.056  441.753  301.147  451.183  108.475   60.003   22.796   71.891   9.7082 -11.88789 24.77705 
1 1 1  -10  -12   13 o   87.228   10.532  675.910  143.566  305.585  268.931  823.510  169.782   52.209   21.025   95.603   11.356 -43.39434 23.89546 
1 1 1  -10  -12   15 o   37.102   8.3813  123.400   48.429  139.161   75.092  112.176   63.369   38.144   11.437   34.704   10.529 3.440067 15.54524 
1 1 1  -10  -12   16 o   25.466   8.9578   54.608   45.138   68.646   65.248   41.722   62.510   28.602   10.665   25.348   10.161 3.253387 14.73109 
1 1 1  -10  -11    1 o   30.331   10.595   71.450   63.094  388.668  396.620   63.214   63.908   62.849   25.454   29.348   10.620 33.50078 27.58066 
1 1 1  -10  -11    2 o   41.736   10.484  152.440   69.698  408.585  407.525  144.722   70.740   63.858   25.823   40.639   10.748 23.21865 27.97037 
1 1 1  -10  -11    3 o  119.052   12.169  1228.40  227.829  878.790  394.069  1403.93  279.225   87.775   26.172  125.611   14.185 -37.83649 29.76939 
1 1 1  -10  -11    4 o  165.912   11.057  2346.59  290.930  2212.83  501.598  2414.40  357.139  148.313   21.859  165.569   13.645 -17.25606 25.76831 
1 1 1  -10  -11    5 o   36.293   10.554  114.089   64.763  205.593  356.434  110.965   65.859   54.605   23.269   35.864   10.701 18.74074 25.61128 
1 1 1  -10  -11    6 o   75.333   8.4748  475.614  100.063  471.425  365.036  475.954  104.049   66.070   25.098   75.203   8.8433 -9.133064 26.61084 
1 1 1  -10  -11    7 o   21.469   8.9714   10.514   51.327  454.597  370.500   1.8241   51.827   65.095   25.146   20.676   8.8433 44.41855 26.65550 
1 1 1  -10  -11    8 o   83.793   8.5418  588.341  112.566  639.704  372.080  583.167  118.101   74.264   25.741   83.181   9.0474 -8.917107 27.28499 
1 1 1  -10  -11    9 o  102.201   10.531  893.583  169.217  655.475  368.639  957.148  190.469   75.035   25.639  105.102   11.552 -30.06748 28.12181 
1 1 1  -10  -11   10 o   72.764   6.4309  435.603   73.868  483.283  116.164  403.233   95.712   75.163   9.9328   69.031   8.9000 6.132225 13.33676 
1 1 1  -10  -11   11 o   36.803   8.4726  116.952   48.706  183.725   81.656   80.076   60.683   45.397   11.317   31.195   10.403 14.20200 15.37209 
1 1 1  -10  -11   12 o   32.629   8.5306   92.315   44.897  152.171   73.742   57.058   56.595   41.274   11.001   27.659   9.9964 13.61520 14.86469 
1 1 1  -10  -11   13 o   19.657   8.0527   13.900   40.251   13.019   64.970   14.448   51.277   23.699   10.009   21.675   9.0045 2.023348 13.46341 
1 1 1  -10  -11   14 o   79.834   6.8700  533.198   86.628  764.256  168.310  449.931  101.038   91.892   11.752   72.114   8.9786 19.77836 14.78975 
1 1 1  -10  -11   15 o   68.170   11.131  423.406  116.853  423.406  116.853   0.0000   0.0000   68.170   11.131  ?   ?  0.000000 11.13097 
1 1 1  -10  -11   16 o   28.449   10.398   65.723   61.486  150.069  199.868   56.906   64.619   41.185   17.484   27.630   10.545 13.55557 20.41746 
1 1 1  -10  -11   17 o   37.335   11.103  135.746   70.987  -2.9518  110.224  234.046   92.794   26.931   12.141   48.399   12.063 -21.46805 17.11501 
1 1 1  -10  -10    1 o   97.475   8.0798  786.723  124.487  1316.15  470.066  746.791  129.096  108.586   27.199   94.704   8.6415 13.88164 28.53853 
1 1 1  -10  -10    2 o  123.410   11.287  1298.16  219.723  1111.29  402.396  1377.55  262.273  102.126   24.923  125.638   13.289 -23.51296 28.24446 
1 1 1  -10  -10    3 f   70.372   21.206  498.371  257.704  517.600  385.304  482.806  346.649   69.673   25.930   68.053   24.718 1.619713 35.82348 
1 1 1  -10  -10    4 o   69.576   24.674  511.828  343.143   0.0000   0.0000  511.828  343.143  ?   ?    69.576   24.674 0.000000 24.67417 
1 1 1  -10  -10    5 f   40.126   10.574  140.359   68.631   0.0000   0.0000  140.359   68.631  ?   ?    40.126   10.574 0.000000 10.57447 
1 1 1  -10  -10    6 o  100.129   11.435  861.314  179.354  552.719  331.586  988.938  213.240   71.664   24.318  106.426   12.820 -34.76263 27.48980 
1 1 1  -10  -10    7 o   40.312   10.321  141.822   66.644 -10.1130  330.669  148.255   68.040   46.289   20.933   41.201   10.363 5.087482 23.35817 
1 1 1  -10  -10    8 o   49.424   9.4546  210.053   71.817  -0.8203  325.994  220.809   73.626   46.170   20.841   50.703   9.4515 -4.533325 22.88401 
1 1 1  -10  -10    9 o  103.073   8.0631  882.646  131.503  976.343  377.151  869.678  140.309   93.888   24.811  101.971   8.7102 -8.082687 26.29552 
1 1 1  -10  -10   10 o   25.347   8.3186   51.638   38.856   63.244   61.772   44.040   49.982   29.092   10.453   25.319   9.3557 3.772797 14.02808 
1 1 1  -10  -10   11 o   47.722   6.7946  189.946   50.258  172.296   73.509  205.438   68.870   44.231   10.565   48.865   9.1730 -4.634781 13.99130 
1 1 1  -10  -10   12 o   65.851   6.1341  356.484   63.687  401.693  101.194  326.833   81.954   68.589   9.5053   62.188   8.4835 6.400738 12.74051 
1 1 1  -10  -10   13 o   39.499   11.295  138.564   74.734  143.322   76.185   17.210  384.781   40.126   11.379   48.207   22.100 -8.081329 24.85754 
1 1 1  -10  -10   14 f   72.685   9.9313  458.815  112.124  498.008  120.317  200.065  309.146   75.576   10.245   50.175   21.533 25.40172 23.84563 
1 1 1  -10  -10   15 f   63.200   6.6988  334.399   66.498  379.748  105.972  304.943   85.406   65.286   10.535   59.020   9.3868 6.266731 14.11035 
1 1 1  -10  -10   16 o   42.315   7.8330  155.546   50.920  140.793   74.918  168.213   69.419   38.950   11.359   42.947   10.272 -3.997150 15.31473 
1 1 1  -10  -10   17 o   65.104   6.4555  357.770   66.151  362.650   93.100  352.794   94.011   63.645   9.4586   62.567   9.7370 1.078671 13.57478 
1 1 1  -10  -10   18 o   44.876   8.2501  180.948   56.876  171.206   87.211  188.158   75.027   41.046   12.329   44.143   10.755 -3.096523 16.36080 
1 1 1  -10   -9    1 o   22.555   9.1563   19.299   51.451   0.0000   0.0000   19.299   51.451  ?   ?    22.555   9.1563 0.000000 9.156292 
1 1 1  -10   -9    2 o   52.852   8.8688  236.130   72.116  174.539  302.427  239.843   74.259   52.648   21.869   53.209   9.0753 -0.5610619 23.67774 
1 1 1  -10   -9    3 o   95.939   7.8110  758.549  118.489  927.567  348.933  736.519  125.974   95.546   23.142   94.261   8.4692 1.284317 24.64259 
1 1 1  -10   -9    4 o  102.894   8.2592  875.244  134.406  985.286  349.507  856.146  145.603   99.007   22.626  101.379   9.1013 -2.372536 24.38828 
1 1 1  -10   -9    5 o  131.132   9.4973  1434.14  197.299  1435.66  372.546  1433.55  232.595  123.036   19.645  129.915   11.338 -6.878922 22.68184 
1 1 1  -10   -9    6 o   65.423   8.8133  359.215   89.627  208.032  276.581  376.954   94.740   52.947   21.322   66.933   9.1108 -13.98668 23.18650 
1 1 1  -10   -9    7 o   36.990   9.5621  118.029   56.829  149.094  283.738  116.730   58.005   50.329   21.068   36.781   9.7351 13.54858 23.20811 
1 1 1  -10   -9    8 o   28.116   9.5442   62.091   51.079   60.231  283.581   62.153   51.928   46.404   20.264   28.194   9.6230 18.20939 22.43313 
1 1 1  -10   -9    9 o   26.645   8.4055   58.293   39.927   91.718   64.868   37.907   50.660   33.185   10.740   24.643   9.3527 8.542067 14.24154 
1 1 1  -10   -9   10 o   37.793   7.6281  121.396   44.398  180.181   74.217   88.635   55.405   45.372   10.468   32.316   9.8541 13.05640 14.37668 
1 1 1  -10   -9   11 o   51.176   6.2734  216.494   50.135  263.695   80.461  186.537   64.100   55.456   9.4342   46.620   8.9456 8.836063 13.00110 
1 1 1  -10   -9   12 o   15.426   6.7975  -8.0402   32.558 -36.0561   53.143   8.7933   41.194   17.748   8.1645   19.343   8.0562 -1.595490 11.46998 
1 1 1  -10   -9   13 o   51.856   6.4728  222.974   52.371  231.884   80.701  216.492   68.834   51.574   10.172   50.265   8.9118 1.308384 13.52346 
1 1 1  -10   -9   14 o   90.546   6.0516  671.908   86.896  676.304  125.430  667.851  120.496   89.472   8.9076   89.081   8.5868 0.3903427 12.37251 
1 1 1  -10   -9   15 o   52.805   6.6630  232.948   54.870  224.518   79.502  240.615   75.825   50.371   10.244   52.581   9.3852 -2.210094 13.89327 
1 1 1  -10   -9   16 o   47.549   7.1782  192.191   52.746  182.912   78.566  199.805   71.169   44.685   11.078   47.369   9.7447 -2.684395 14.75420 
1 1 1  -10   -9   17 o   75.661   11.280  522.775  131.968  840.582  183.844  184.944  189.547   94.967   12.436   43.996   17.674 50.97029 21.61084 
1 1 1  -10   -9   18 o   36.228   10.922  123.829   68.349  124.217   72.969  121.047  195.190   36.195   11.355   39.181   16.963 -2.986080 20.41301 
1 1 1  -10   -9   19 f   73.312   11.053  514.592  125.235  514.592  125.235   0.0000   0.0000   73.312   11.053  ?   ?  0.000000 11.05321 
1 1 1  -10   -8    1 o  108.499   12.786  1013.12  217.029  1090.97  360.928  969.027  271.621  105.519   22.150  103.263   17.089 2.256020 27.97626 
1 1 1  -10   -8    2 o   35.306   9.8265  106.498   57.368   85.522  289.199  107.357   58.531   48.585   20.838   35.451   9.9465 13.13356 23.08982 
1 1 1  -10   -8    3 o   74.064   7.9600  453.592   92.560  559.060  299.986  442.495   97.307   74.630   22.960   72.956   8.5228 1.674545 24.49088 
1 1 1  -10   -8    4 o   88.047   8.7023  643.286  120.613  608.162  303.181  649.891  131.464   77.689   22.906   88.181   9.4966 -10.49165 24.79654 
1 1 1  -10   -8    5 o   59.956   8.8963  302.000   82.495   17.112  254.308  335.504   87.211   43.484   19.084   63.256   8.8892 -19.77205 21.05282 
1 1 1  -10   -8    6 o   49.053   8.5597  203.204   64.536  199.089  246.890  203.506   66.861   51.617   20.355   48.994   8.8829 2.622742 22.20884 
1 1 1  -10   -8    7 o  150.365   10.230  1895.15  243.887  1807.98  379.009  1956.75  318.616  140.854   17.229  150.216   13.440 -9.361450 21.85122 
1 1 1  -10   -8    8 o  165.140   10.476  2292.91  274.504  2331.52  443.392  2268.92  349.548  159.202   17.764  161.371   13.710 -2.169159 22.43952 
1 1 1  -10   -8    9 o   46.399   8.2673  182.099   58.941  432.404  257.671  168.279   60.546   65.838   21.413   44.392   8.8614 21.44559 23.17402 
1 1 1  -10   -8   10 o   40.578   8.8306  141.329   55.531  241.363  252.594  136.249   56.923   53.436   20.729   39.756   9.1647 13.68023 22.66440 
1 1 1  -10   -8   11 o   68.273   6.1690  382.230   66.454  388.731   99.936  377.076   88.975   67.621   9.5298   66.994   8.5192 0.6271133 12.78262 
1 1 1  -10   -8   12 o   98.986   6.1407  800.966   96.474  954.853  168.452  725.856  117.686  106.014   10.083   93.431   7.9734 12.58348 12.85502 
1 1 1  -10   -8   13 o   29.024   7.9720   71.960   38.037   31.617   55.750  107.095   52.028   24.488   9.6676   35.130   9.1825 -10.64218 13.33344 
1 1 1  -10   -8   14 o  169.276   8.2605  2380.31  223.033  2375.80  313.628  2384.92  317.235  165.192   11.985  165.364   12.112 -0.1718445 17.03890 
1 1 1  -10   -8   15 o  117.614   6.6660  1138.37  124.539  1118.14  171.199  1161.11  181.501  114.813   9.4319  116.705   9.8423 -1.891640 13.63198 
1 1 1  -10   -8   16 f   55.494   6.6285  257.186   57.511  322.088   93.013  217.018   73.174   60.636   9.9633   49.730   9.5727 10.90619 13.81680 
1 1 1  -10   -8   17 o   45.418   7.4172  176.675   51.877  129.339   71.870  228.163   74.957   37.620   11.168   50.685   9.6237 -13.06540 14.74248 
1 1 1  -10   -8   18 o   57.987   7.1702  286.549   64.904  312.820   94.134  262.743   89.610   58.666   10.443   53.370   10.895 5.295403 15.09161 
1 1 1  -10   -8   19 o   52.143   10.497  256.148   84.285  317.454   97.332   72.352  168.529   57.818   10.955   35.013   15.445 22.80516 18.93591 
1 1 1  -10   -7    1 o   40.121   16.446   73.111  168.002 -65.5231  279.499  151.532  210.215   42.699   19.284   47.749   18.797 -5.049725 26.92968 
1 1 1  -10   -7    2 o  107.084   11.638  968.927  195.577  530.526  274.003  1424.27  279.248   74.115   21.754  128.659   13.825 -54.54408 25.77525 
1 1 1  -10   -7    3 o   89.291   8.1438  656.170  114.708  875.539  314.996  622.632  123.165   95.884   21.163   86.648   9.0450 9.235245 23.01502 
1 1 1  -10   -7    4 o  102.101   19.994  974.718  313.965  974.718  313.965   0.0000   0.0000  102.101   19.994  ?   ?  0.000000 19.99439 
1 1 1  -10   -7    5 o  129.457   8.7996  1381.64  180.621  1234.05  308.850  1458.36  222.668  117.303   17.003  132.027   10.665 -14.72435 20.07073 
1 1 1  -10   -7    6 o   95.304   7.7312  745.978  116.512  834.078  286.258  728.485  127.555   94.078   19.708   93.847   8.6177 0.2315216 21.50955 
1 1 1  -10   -7    7 o   46.063   8.2684  178.845   58.516  256.077  243.010  174.091   60.290   55.037   20.571   45.328   8.6547 9.709351 22.31748 
1 1 1  -10   -7    8 o   65.926   7.2684  358.558   75.160  579.709  265.133  339.233   78.375   76.696   21.040   63.928   7.8514 12.76831 22.45688 
1 1 1  -10   -7    9 o   19.864   7.3384   25.712   30.748   94.666   51.798 -11.8061   38.207   33.305   9.3613   16.493   7.3108 16.81178 11.87777 
1 1 1  -10   -7   10 o   41.522   6.3188  143.107   40.529  168.711   63.106  125.133   52.875   44.352   9.2214   38.180   8.8544 6.171516 12.78412 
1 1 1  -10   -7   11 o  139.027   7.4468  1588.40  164.534  1795.81  268.967  1464.37  207.989  144.757   11.750  131.949   9.9558 12.80785 15.40104 
1 1 1  -10   -7   12 o   95.122   7.1230  745.203  107.288  899.562  187.089  669.568  130.961  101.967   11.716   89.124   9.3519 12.84280 14.99080 
1 1 1  -10   -7   13 o   84.332   5.7497  580.459   76.879  559.810  106.087  603.297  111.567   81.839   8.2391   84.937   8.3428 -3.098045 11.72544 
1 1 1  -10   -7   14 o   53.835   8.5840  246.535   71.234  239.249  299.478  246.972   73.339   53.417   21.934   53.780   8.8581 -0.3627815 23.65483 
1 1 1  -10   -7   15 o  119.245   7.1999  1174.35  136.300  1151.94  198.757  1194.24  187.269  115.586   10.910  118.396   10.010 -2.810219 14.80647 
1 1 1  -10   -7   16 o  105.071   7.0471  913.909  117.419  860.906  156.022  983.138  178.311  100.220   9.8892  106.591   10.630 -6.370644 14.51857 
1 1 1  -10   -7   17 f  107.829   6.7715  966.596  115.872  856.841  146.744  1148.36  188.842   99.698   9.3368  114.466   10.459 -14.76826 14.02003 
1 1 1  -10   -7   18 o   68.825   6.7774  398.235   73.435  433.298  108.684  368.780   99.614   69.794   10.053   64.322   10.037 5.471428 14.20594 
1 1 1  -10   -7   19 o   62.393   7.1192  332.916   69.581  311.845   92.634  360.196  105.402   58.302   10.340   62.217   11.025 -3.914345 15.11498 
1 1 1  -10   -7   20 o   25.484   10.064   45.734   60.440   39.485   69.290   65.621  123.599   25.694   10.550   31.788   13.628 -6.093428 17.23436 
1 1 1  -10   -6    1 o   53.103   15.965  247.683  146.178  321.925  252.067  210.064  179.430   60.637   21.177   50.679   17.856 9.957367 27.70078 
1 1 1  -10   -6    2 o   42.335   15.732  128.024  141.731 -41.0861  235.068  224.616  177.655   40.522   18.039   51.784   17.796 -11.26197 25.33978 
1 1 1  -10   -6    3 o   56.771   7.4945  265.819   66.204  357.532  237.829  258.116   68.928   62.887   20.578   55.810   7.9695 7.077454 22.06705 
1 1 1  -10   -6    4 o  114.669   7.7971  1073.72  141.762  1218.60  308.391  1034.90  159.628  117.450   16.953  112.134   9.0007 5.315926 19.19396 
1 1 1  -10   -6    5 o  104.139   11.510  912.512  187.985  921.063  266.097  903.992  265.605  101.675   17.009  100.615   17.166 1.060074 24.16576 
1 1 1  -10   -6    6 o   43.268   18.589   38.062  230.850   0.0000   0.0000   38.062  230.850  ?   ?    43.268   18.589 0.000000 18.58894 
1 1 1  -10   -6    7 o  113.668   18.547  1181.20  324.657   0.0000   0.0000  1181.20  324.657  ?   ?   113.668   18.547 0.000000 18.54654 
1 1 1  -10   -6    8 o   64.092   22.307  389.155  279.566   0.0000   0.0000  389.155  279.566  ?   ?    64.092   22.307 0.000000 22.30730 
1 1 1  -10   -6    9 o   88.481   8.8480  651.066  123.198  691.163  137.797  491.342  275.020   90.842   9.6582   70.323   22.042 20.51911 24.06497 
1 1 1  -10   -6   10 o  117.433   9.2721  1149.32  172.262  1214.54  214.483  1030.81  289.140  119.457   11.395  105.406   17.834 14.05135 21.16366 
1 1 1  -10   -6   11 o   37.343   9.4118  120.300   56.039  121.047   57.477  105.926  252.128   37.438   9.5843   46.689   19.718 -9.251015 21.92419 
1 1 1  -10   -6   12 o  147.771   6.8554  1783.17  161.581  1902.72  251.507  1699.14  210.851  149.930   10.585  142.576   9.3231 7.353561 14.10547 
1 1 1  -10   -6   13 o  124.653   6.2025  1265.61  123.321  1242.57  169.490  1291.53  179.766  121.977   8.7702  124.126   9.1442 -2.149353 12.67020 
1 1 1  -10   -6   14 o  152.177   8.2681  1926.45  199.935  1992.52  325.457  1886.40  253.385  149.433   13.811  148.474   10.773 0.9592590 17.51557 
1 1 1  -10   -6   15 o  135.354   7.8367  1521.09  168.466  1465.73  235.470  1579.15  241.124  129.990   11.475  135.122   11.291 -5.132507 16.09856 
1 1 1  -10   -6   16 o   33.768   10.126   98.691   58.866   0.0000   0.0000   98.691   58.866  ?   ?    33.768   10.126 0.000000 10.12619 
1 1 1  -10   -6   17 o   21.532   8.9707   13.072   51.100   13.072   51.100   0.0000   0.0000   21.532   8.9707  ?   ?  0.000000 8.970723 
1 1 1  -10   -6   18 o   61.622   6.6647  318.592   64.463  298.594   87.051  342.874   95.920   58.075   9.7427   62.146   10.017 -4.071095 13.97379 
1 1 1  -10   -6   19 o   69.864   10.298  440.368  111.315   0.0000   0.0000  440.368  111.315  ?   ?    69.864   10.298 0.000000 10.29814 
1 1 1  -10   -6   20 o   27.742   9.4532   67.778   50.111   42.972   65.214  103.542   78.303   25.773   10.362   33.206   11.786 -7.432837 15.69320 
1 1 1  -10   -5    1 o   40.799   14.872  120.242  125.658   31.843  215.032  166.084  154.849   42.336   18.058   46.423   16.563 -4.087273 24.50348 
1 1 1  -10   -5    2 o   95.763   10.850  763.007  162.804  818.633  263.641  728.721  206.984   96.099   17.857   92.073   14.580 4.025429 23.05331 
1 1 1  -10   -5    3 o   60.139   9.7286  302.706   90.133   0.0000   0.0000  302.706   90.133  ?   ?    60.139   9.7286 0.000000 9.728567 
1 1 1  -10   -5    4 o  173.892   8.4602  2459.55  234.653  2577.03  459.201  2418.04  272.986  172.399   16.917  171.477   10.025 0.9222565 19.66439 
1 1 1  -10   -5    5 f   70.685   7.7292  409.938   85.722  287.294  195.680  439.063   95.358   57.348   18.661   73.019   8.3371 -15.67057 20.43829 
1 1 1  -10   -5    6 o  149.102   7.7552  1810.59  183.800  1903.91  363.350  1778.50  213.071  148.400   15.583  147.189   9.1207 1.211502 18.05611 
1 1 1  -10   -5    7 o  118.335   8.2609  1147.52  154.945  995.854  236.700  1261.25  204.961  107.454   14.155  123.079   10.542 -15.62436 17.64946 
1 1 1  -10   -5    8 o  164.202   8.5782  2213.79  223.888  2281.11  409.036  2184.99  267.520  161.029   16.143  162.041   10.406 -1.012329 19.20586 
1 1 1  -10   -5    9 o   87.088   8.7768  629.131  120.255   0.0000   0.0000  629.131  120.255  ?   ?    87.088   8.7768 0.000000 8.776831 
1 1 1  -10   -5   10 o  129.931   7.2242  1380.84  149.124  1604.88  249.337  1256.08  186.072  137.585   11.466  122.745   9.5799 14.83894 14.94158 
1 1 1  -10   -5   11 o   90.499   5.7587  665.840   82.694  782.715  139.883  603.052  102.528   96.802   9.1690   85.502   7.5970 11.30010 11.90733 
1 1 1  -10   -5   12 o  119.262   5.6967  1152.53  108.366  1074.82  134.754  1294.77  182.314  114.320   7.4305  124.514   9.2459 -10.19392 11.86164 
1 1 1  -10   -5   13 o   58.320   5.6218  278.213   51.647  237.704   70.476  325.205   75.907   52.951   8.6426   62.424   7.7935 -9.472393 11.63756 
1 1 1  -10   -5   14 o   86.556   9.0502  631.345  123.098  666.287  134.214  446.224  308.923   88.623   9.6508   64.616   23.355 24.00731 25.27001 
1 1 1  -10   -5   15 o   96.106   6.3160  757.663   96.279  659.621  116.996  963.359  169.464   88.714   8.3671  106.220   10.125 -17.50674 13.13476 
1 1 1  -10   -5   16 o   76.716   6.1546  483.421   74.676  476.221  105.452  490.663  105.764   74.929   9.0037   76.131   8.8765 -1.202171 12.64350 
1 1 1  -10   -5   17 f   50.017   6.7459  209.163   52.445  166.165   66.662  279.002   84.958   43.426   9.8504   56.644   9.7555 -13.21748 13.86366 
1 1 1  -10   -5   18 o   25.142   9.9604   36.070   59.369   0.0000   0.0000   36.070   59.369  ?   ?    25.142   9.9604 0.000000 9.960350 
1 1 1  -10   -5   19 o   60.391   6.9422  308.868   65.655  234.940   78.297  483.977  120.503   51.017   9.9794   73.199   10.632 -22.18162 14.58182 
1 1 1  -10   -5   20 o   99.774   10.985  927.567  171.925  927.567  171.925   0.0000   0.0000   99.774   10.985  ?   ?  0.000000 10.98527 
1 1 1  -10   -4    1 o  190.611   16.449  3098.94  495.195   0.0000   0.0000  3098.94  495.195  ?   ?   190.611   16.449 0.000000 16.44890 
1 1 1  -10   -4    2 o  150.065   10.196  1847.07  242.600  1869.77  365.092  1829.12  324.638  148.268   15.676  147.579   13.957 0.6891632 20.98866 
1 1 1  -10   -4    3 f  105.451   6.9377  900.598  116.039  879.603  252.170  906.238  130.699  100.916   16.215  105.566   7.8177 -4.649902 18.00154 
1 1 1  -10   -4    4 o   75.895   6.2758  466.853   75.290  729.778  240.173  438.199   79.286   91.234   17.134   73.398   6.8517 17.83630 18.45282 
1 1 1  -10   -4    5 o  154.878   15.028  2039.67  366.572  2039.67  366.572   0.0000   0.0000  154.878   15.028  ?   ?  0.000000 15.02814 
1 1 1  -10   -4    6 o   48.098   7.3457  191.345   54.567  209.576  170.061  189.253   57.613   50.580   17.410   47.715   7.8426 2.864372 19.09486 
1 1 1  -10   -4    7 o   59.683   6.5957  291.172   61.738  438.745  182.309  272.056   65.615   70.051   16.575   57.502   7.3200 12.54851 18.11954 
1 1 1  -10   -4    8 o   89.519   6.4907  651.372   92.048  810.747  216.939  616.379  101.652   96.625   14.526   86.818   7.4118 9.806587 16.30721 
1 1 1  -10   -4    9 o   29.764   6.2199   74.269   28.577   76.202   42.661   72.695   38.488   30.095   8.5085   29.362   8.0002 0.7326927 11.67899 
1 1 1  -10   -4   10 o   64.865   4.9857  340.919   51.188  368.342   77.097  319.302   68.452   66.844   7.3527   62.278   7.0132 4.566566 10.16102 
1 1 1  -10   -4   11 o   74.568   5.5798  452.089   65.884  455.888   91.936  448.078   94.463   74.187   7.8906   73.433   8.2052 0.7539749 11.38364 
1 1 1  -10   -4   12 o   50.049   5.6916  205.384   44.628  165.271   58.283  262.234   69.385   44.048   8.6042   55.971   7.9995 -11.92326 11.74838 
1 1 1  -10   -4   13 f   56.924   5.5887  264.952   50.088  227.542   66.076  315.486   76.797   51.943   8.2513   61.419   8.0316 -9.476589 11.51479 
1 1 1  -10   -4   14 o   45.170   6.0637  168.850   42.584  132.672   56.828  215.179   64.308   39.116   9.2532   50.392   8.2892 -11.27622 12.42312 
1 1 1  -10   -4   15 o   57.448   5.8284  271.196   52.667  232.501   67.665  330.667   83.886   52.316   8.3926   62.479   8.6496 -10.16305 12.05201 
1 1 1  -10   -4   16 o   71.622   8.9257  435.227   99.753  468.580  104.618  101.374  330.993   74.307   9.0112   48.685   21.552 25.62260 23.36008 
1 1 1  -10   -4   17 o   23.313   8.1382   41.241   37.222   33.591   49.333   51.354   56.717   23.744   9.1747   26.933   9.9633 -3.189470 13.54414 
1 1 1  -10   -4   18 o   35.064   10.795  109.266   66.303   0.0000   0.0000  109.266   66.303  ?   ?    35.064   10.795 0.000000 10.79526 
1 1 1  -10   -4   19 o  109.706   11.450  1093.41  197.402   0.0000   0.0000  1093.41  197.402  ?   ?   109.706   11.450 0.000000 11.44985 
1 1 1  -10   -4   20 o   83.288   7.0257  590.823   92.463  520.364  111.047  750.094  166.959   76.351   9.3115   88.789   12.105 -12.43820 15.27174 
1 1 1  -10   -3    1 o  280.174   15.523  6585.81  691.009  6363.71  913.307  6883.18  1056.79  269.492   21.424  277.022   24.159 -7.529510 32.29000 
1 1 1  -10   -3    2 o   74.332   11.653  462.699  133.621  367.938  205.395  532.233  175.942   64.773   18.784   78.918   14.512 -14.14476 23.73718 
1 1 1  -10   -3    3 o   99.846   9.7934  818.144  153.958  698.155  213.921  947.077  221.749   90.283   15.408  106.278   13.378 -15.99514 20.40540 
1 1 1  -10   -3    4 o   38.083   7.7425  121.301   45.428  406.308  190.873  104.188   46.772   67.892   17.512   35.181   8.4427 32.71037 19.44056 
1 1 1  -10   -3    5 o  203.459   11.548  3413.87  373.199  3246.08  489.832  3646.04  576.187  195.577   15.838  205.811   17.725 -10.23409 23.77021 
1 1 1  -10   -3    6 f  104.117   6.6157  877.509  109.296  843.834  209.681  890.072  128.070   99.801   13.520  104.582   7.7324 -4.780182 15.57514 
1 1 1  -10   -3    7 o   15.193   6.4767  -0.1599   27.634 -56.5564  136.816   2.2387   28.216   30.029   13.533   15.679   6.6076 14.34961 15.05998 
1 1 1  -10   -3    8 o  113.059   6.0178  1033.72  108.130  1713.68  355.309  964.316  113.514  140.286   16.175  109.045   6.5569 31.24125 17.45390 
1 1 1  -10   -3    9 o   42.372   6.8132  148.995   44.486  196.569  146.914  144.193   46.678   48.191   16.187   41.553   7.3096 6.638069 17.76118 
1 1 1  -10   -3   10 o  145.596   6.5960  1719.69  153.179  1926.26  243.727  1584.82  196.934  152.076   10.105  138.523   8.9612 13.55348 13.50638 
1 1 1  -10   -3   11 o  105.834   9.8426  938.135  164.245   0.0000   0.0000  938.135  164.245  ?   ?   105.834   9.8426 0.000000 9.842575 
1 1 1  -10   -3   12 o  100.403   6.4647  823.205  102.978  863.344  158.912  794.147  135.209  101.246   9.9697   97.656   8.7741 3.590630 13.28075 
1 1 1  -10   -3   13 o   46.664   5.5519  178.741   40.511  177.465   57.586  179.991   57.002   45.772   8.1883   46.150   8.0357 -0.3775024 11.47265 
1 1 1  -10   -3   14 f   58.430   5.7017  279.658   52.461  273.474   72.771  286.350   75.698   56.973   8.2478   58.272   8.3859 -1.298412 11.76224 
1 1 1  -10   -3   15 o   68.155   5.8794  380.747   63.289  318.998   76.239  517.629  113.510   61.642   7.9386   78.103   9.2942 -16.46095 12.22304 
1 1 1  -10   -3   16 o   99.217   6.8834  812.209  108.258  710.268  119.105  1296.64  259.640   92.110   8.1924  119.927   13.827 -27.81681 16.07150 
1 1 1  -10   -3   17 o   48.160   9.1075  200.579   67.397  206.162   68.735   61.255  343.344   48.820   9.1636   47.531   21.428 1.288475 23.30519 
1 1 1  -10   -3   18 o   72.029   9.0820  446.647  102.021   0.0000   0.0000  446.647  102.021  ?   ?    72.029   9.0820 0.000000 9.081980 
1 1 1  -10   -3   19 o   24.117   8.6358   44.552   42.131   20.364   54.380   80.870   66.634   22.612   9.3227   30.996   10.885 -8.384115 14.33156 
1 1 1  -10   -3   20 o   35.086   9.0794  111.827   51.201   83.164   64.330  161.369   84.575   30.806   10.702   40.781   12.117 -9.974783 16.16635 
1 1 1  -10   -3   21 o   21.246   8.7835   20.864   48.452   16.527   67.662   25.429   69.414   23.393   10.057   24.366   10.321 -0.9730854 14.41111 
1 1 1  -10   -2    1 o   79.227   9.3338  515.252  115.687  452.727  186.042  554.670  147.720   72.228   16.509   81.619   11.680 -9.390495 20.22302 
1 1 1  -10   -2    2 o   97.852   8.9552  781.029  138.220  764.247  214.944  792.862  180.485   95.066   14.646   97.812   11.808 -2.745834 18.81252 
1 1 1  -10   -2    3 o  248.805   20.504  5354.85  806.446  5354.85  806.446   0.0000   0.0000  248.805   20.504  ?   ?  0.000000 20.50382 
1 1 1  -10   -2    4 o   79.461   6.8393  511.874   85.837  304.853  163.567  590.555  100.838   59.310   16.623   85.261   7.4909 -25.95115 18.23269 
1 1 1  -10   -2    5 o  132.644   6.3558  1415.35  134.470  2025.04  398.218  1336.88  142.861  154.219   16.442  128.616   6.9902 25.60300 17.86662 
1 1 1  -10   -2    6 o  164.051   7.8174  2177.47  204.555  2045.36  325.756  2263.48  262.836  156.469   13.175  166.246   9.9580 -9.777481 16.51510 
1 1 1  -10   -2    7 o  228.833   10.008  4286.69  365.279  5101.21  857.000  4105.86  403.795  236.224   23.038  222.844   11.399 13.38065 25.70404 
1 1 1  -10   -2    8 o  131.173   8.9975  1411.38  187.111  1499.88  278.877  1338.92  252.340  133.113   13.313  126.020   12.728 7.093506 18.41895 
1 1 1  -10   -2    9 o   37.488   6.6390  116.985   38.244  353.874  148.561  100.172   39.578   63.109   14.983   34.485   7.4158 28.62444 16.71735 
1 1 1  -10   -2   10 o  110.289   6.9184  991.606  121.087  1383.63  263.563  886.727  136.325  126.972   13.207  103.768   8.3062 23.20348 15.60207 
1 1 1  -10   -2   11 o   77.708   5.4215  489.969   66.776  434.924   88.702  561.971  101.449   72.520   7.7906   82.529   7.7993 -10.00854 11.02371 
1 1 1  -10   -2   12 o  122.015   6.9290  1218.02  134.293  1207.22  198.874  1227.07  182.074  119.528   10.539  121.146   9.4988 -1.617966 14.18813 
1 1 1  -10   -2   13 o   53.742   8.1332  242.826   67.537   0.0000   0.0000  242.826   67.537  ?   ?    53.742   8.1332 0.000000 8.133203 
1 1 1  -10   -2   14 o  103.538   6.4813  877.880  106.495  812.942  138.946  970.348  165.802   98.465   8.9447  107.123   9.8128 -8.658409 13.27775 
1 1 1  -10   -2   15 o   84.564   7.6285  594.443  101.786  549.142  106.222  1103.16  355.959   80.930   8.3487  102.141   22.460 -21.21111 23.96173 
1 1 1  -10   -2   16 o  136.344   7.0705  1533.55  153.235  1352.73  184.558  1934.83  274.938  126.577   9.2043  149.087   11.655 -22.50986 14.85087 
1 1 1  -10   -2   17 o   46.296   6.7070  179.322   48.084  193.561   67.650  164.784   68.358   47.213   9.3144   43.226   10.097 3.986145 13.73708 
1 1 1  -10   -2   18 f   50.977   8.8242  225.145   69.152  219.576   70.365  382.570  374.087   50.197   9.1246   57.599   24.155 -7.402328 25.82133 
1 1 1  -10   -2   19 o   34.446   8.4540  105.017   46.102   91.619   60.360  123.779   71.425   32.202   10.354   36.747   11.185 -4.544964 15.24128 
1 1 1  -10   -2   20 o   73.938   10.149  495.347  116.537   0.0000   0.0000  495.347  116.537  ?   ?    73.938   10.149 0.000000 10.14943 
1 1 1  -10   -2   21 o   32.671   9.5122  100.573   52.577  143.566   77.540   63.983   71.533   37.792   11.681   28.271   11.013 9.520500 16.05394 
1 1 1  -10   -1    1 o  240.371   19.506  4933.75  741.388  4933.75  741.388   0.0000   0.0000  240.371   19.506  ?   ?  0.000000 19.50555 
1 1 1  -10   -1    2 o  138.241   8.7112  1549.88  191.097  1686.04  321.505  1475.49  237.629  142.247   14.367  134.137   11.209 8.110123 18.22265 
1 1 1  -10   -1    3 o  109.868   8.0698  978.846  140.426  1071.46  244.498  933.257  171.542  113.254   13.822  106.735   10.200 6.518463 17.17811 
1 1 1  -10   -1    4 f  270.092   14.697  6070.42  630.770  5742.62  789.878  6647.43  1047.96  258.860   19.269  273.159   24.307 -14.29889 31.01752 
1 1 1  -10   -1    6 o   48.638   5.6830  192.580   43.257  233.721  120.982  186.549   46.318   52.077   14.182   47.761   6.2283 4.316097 15.48931 
1 1 1  -10   -1    7 o  140.954   6.8103  1603.40  153.111  1687.67  295.662  1572.52  178.980  141.783   13.227  139.025   8.1065 2.758118 15.51315 
1 1 1  -10   -1    8 o  105.546   5.9572  900.392   99.879  944.639  195.441  884.752  116.199  106.153   11.739  104.354   7.0220 1.799484 13.67931 
1 1 1  -10   -1    9 o   91.925   7.1183  689.167  103.556   0.0000   0.0000  689.167  103.556  ?   ?    91.925   7.1183 0.000000 7.118262 
1 1 1  -10   -1   10 o   56.812   5.3008  262.355   47.479  455.979  102.785  209.834   53.533   74.025   8.8827   50.412   6.8338 23.61344 11.20729 
1 1 1  -10   -1   11 o   30.240   7.4919   77.574   35.950   67.783   36.915  257.540  158.263   28.348   7.8798   53.306   16.723 -24.95799 18.48627 
1 1 1  -10   -1   12 o   54.584   5.0673  242.505   43.614  208.113   57.838  287.838   66.403   49.911   7.4969   58.944   7.2135 -9.032612 10.40376 
1 1 1  -10   -1   13 o   45.865   5.3380  172.398   38.320  134.786   48.187  237.099   63.202   39.843   7.8618   53.236   7.6641 -13.39334 10.97935 
1 1 1  -10   -1   14 o   27.638   9.1337   61.597   46.813   0.0000   0.0000   61.597   46.813  ?   ?    27.638   9.1337 0.000000 9.133698 
1 1 1  -10   -1   15 o   68.625   6.0055  386.495   65.074  317.129   74.012  622.795  136.603   61.536   7.7098   85.208   10.257 -23.67126 12.83163 
1 1 1  -10   -1   16 o  102.012   6.0737  852.434   98.379  721.893  112.392  1280.21  203.456   93.132   7.6331  122.034   10.557 -28.90231 13.02708 
1 1 1  -10   -1   17 o   86.903   8.6647  637.829  118.502   0.0000   0.0000  637.829  118.502  ?   ?    86.903   8.6647 0.000000 8.664695 
1 1 1  -10   -1   18 o   81.611   6.3857  551.623   82.460  583.042  121.460  524.759  112.310   82.182   9.4371   78.073   9.1952 4.108932 13.17611 
1 1 1  -10   -1   19 o   53.268   7.0222  240.872   58.209  284.692   83.338  199.130   81.337   56.633   9.5667   46.362   11.138 10.27079 14.68274 
1 1 1  -10   -1   20 o   71.261   7.0281  432.843   78.844  511.747  118.798  370.729  105.403   75.049   10.188   63.240   10.840 11.80931 14.87548 
1 1 1  -10   -1   21 o   53.914   12.316  295.748  103.588   0.0000   0.0000  295.748  103.588  ?   ?    53.914   12.316 0.000000 12.31573 
1 1 1  -10    0    1 o  171.543   9.5984  2389.97  261.573  2940.41  520.401  2203.89  302.573  186.496   17.707  164.009   11.642 22.48743 21.19126 
1 1 1  -10    0    2 o   56.097   7.1352  257.075   62.398  262.174  131.353  255.589   70.909   55.356   14.649   55.717   8.2264 -0.3608971 16.80059 
1 1 1  -10    0    3 o  175.226   14.123  2548.57  391.378   0.0000   0.0000  2548.57  391.378  ?   ?   175.226   14.123 0.000000 14.12321 
1 1 1  -10    0    4 f  109.252   5.9693  961.027  103.627  976.343  210.176  956.108  119.111  108.469   12.369  108.798   6.8995 -0.3290329 14.16351 
1 1 1  -10    0    5 o   89.187   11.662  661.979  161.923  661.979  161.923   0.0000   0.0000   89.187   11.662  ?   ?  0.000000 11.66182 
1 1 1  -10    0    6 o  137.092   6.2936  1512.42  137.619  2084.38  384.357  1428.31  147.391  156.742   15.580  132.913   6.9768 23.82837 17.07107 
1 1 1  -10    0    7 o  157.130   7.2824  1996.05  182.515  1799.85  262.319  2180.15  254.107  147.453   11.238  163.047   9.8168 -15.59335 14.92190 
1 1 1  -10    0    8 o  101.040   6.6907  828.379  107.217   0.0000   0.0000  828.379  107.217  ?   ?   101.040   6.6907 0.000000 6.690675 
1 1 1  -10    0    9 f   20.557   6.4611   33.819   23.613   0.0000   0.0000   33.819   23.613  ?   ?    20.557   6.4611 0.000000 6.461112 
1 1 1  -10    0   10 o   46.331   4.6871  174.369   34.161  150.394   48.006  198.962   48.621   42.407   7.3643   49.177   6.3467 -6.769341 9.721848 
1 1 1  -10    0   11 o   63.828   5.2728  331.024   53.200  338.184   76.365  324.272   74.157   63.885   7.6462   62.558   7.5871 1.327217 10.77167 
1 1 1  -10    0   12 o   80.274   5.3439  523.239   68.032  467.116   90.162  597.439  103.671   75.124   7.6304   85.008   7.7304 -9.883789 10.86200 
1 1 1  -10    0   13 o   19.725   7.0916   27.199   28.437   23.331   28.844  161.369  169.889   19.083   7.0961   45.210   17.135 -26.12673 18.54602 
1 1 1  -10    0   14 o   79.262   8.4727  526.461  105.457  526.461  105.457   0.0000   0.0000   79.262   8.4727  ?   ?  0.000000 8.472748 
1 1 1  -10    0   15 o   63.893   8.9337  347.045   88.553   0.0000   0.0000  347.045   88.553  ?   ?    63.893   8.9337 0.000000 8.933670 
1 1 1  -10    0   16 o   41.648   6.9045  146.046   44.260  183.481   61.429  105.634   63.825   46.194   8.6553   34.858   10.565 11.33572 13.65749 
1 1 1  -10    0   17 o   57.085   6.1731  269.481   55.311  240.062   70.824  315.480   88.560   52.930   8.6907   60.468   9.4950 -7.537624 12.87179 
1 1 1  -10    0   18 o   77.082   6.5785  494.212   80.107  570.523  123.128  438.205  105.484   80.986   9.7265   70.965   9.5626 10.02093 13.63990 
1 1 1  -10    0   19 o   31.134   10.267   84.748   59.159   92.675   60.507 -87.3100  281.882   32.298   10.364   37.404   17.717 -5.106300 20.52599 
1 1 1  -10    0   20 o   35.172   9.3256  113.548   53.167   90.643   65.438  158.036   91.199   31.692   10.803   39.952   12.714 -8.260506 16.68373 
1 1 1  -10    1    1 o  268.362   14.219  5954.88  606.477  7009.19  1150.47  5549.14  713.697  280.000   26.059  256.677   17.537 23.32278 31.41113 
1 1 1  -10    1    2 o   76.626   6.9812  475.975   84.388  377.855  118.591  576.620  120.107   67.200   11.476   83.963   9.1148 -16.76302 14.65543 
1 1 1  -10    1    3 f  207.841   11.337  3534.14  374.416  3909.44  638.153  3337.13  462.361  213.993   18.890  200.312   14.571 13.68105 23.85709 
1 1 1  -10    1    4 o  161.532   9.2380  2121.50  237.025  2307.94  394.398  2016.10  296.553  165.949   15.064  156.438   11.976 9.510681 19.24464 
1 1 1  -10    1    5 o   86.949   6.4454  611.449   88.751  568.084  127.102  652.711  123.982   83.028   9.7855   89.326   8.8169 -6.298668 13.17174 
1 1 1  -10    1   11 o   89.311   5.6093  647.661   79.500  618.568  112.804  676.373  112.061   86.371   8.2901   90.526   7.8383 -4.155426 11.40896 
1 1 1  -10    1   12 o   27.914   6.1914   65.733   26.845   42.663   29.782  165.687   61.991   22.956   7.2614   43.927   9.1450 -20.97057 11.67731 
1 1 1  -10    1   13 o   18.316   6.5641   23.461   24.346   17.771   26.449   55.038   62.306   17.624   6.7413   28.179   10.439 -10.55471 12.42649 
1 1 1  -10    1   14 o   61.045   6.1251  306.511   58.834  320.949   76.640  285.793   91.807   61.858   7.9518   57.336   10.423 4.521790 13.10973 
1 1 1  -10    1   15 o   72.201   6.6713  430.728   75.960  512.072  109.526  355.344  105.438   77.729   9.0008   63.776   10.747 13.95274 14.01840 
1 1 1  -10    1   16 o  111.687   9.6575  1062.65  170.350   0.0000   0.0000  1062.65  170.350  ?   ?   111.687   9.6575 0.000000 9.657547 
1 1 1  -10    1   17 o   71.767   6.7381  427.230   76.228  394.683   90.676  505.650  140.753   68.178   8.5247   75.143   12.159 -6.964401 14.84963 
1 1 1  -10    1   18 o   26.375   9.1604   55.669   47.132   57.987   53.006   46.915  103.001   27.194   9.6920   30.821   12.780 -3.626858 16.03901 
1 1 1  -10    1   19 o   32.970   10.492   97.797   62.110   97.797   62.110   0.0000   0.0000   32.970   10.492  ?   ?  0.000000 10.49244 
1 1 1  -10    1   20 o   52.572   8.5432  246.931   69.177  279.002   88.476  196.488  110.962   54.492   10.561   43.168   14.052 11.32361 17.57840 
1 1 1  -10    2    1 o   56.831   6.2824  262.486   55.995  348.752  115.124  235.753   64.086   64.432   11.630   53.552   7.7263 10.87983 13.96258 
1 1 1  -10    2    2 o  159.533   12.989  2104.71  327.638   0.0000   0.0000  2104.71  327.638  ?   ?   159.533   12.989 0.000000 12.98866 
1 1 1  -10    2    3 o  155.820   8.9840  1972.41  222.339  1962.44  317.936  1981.95  311.047  153.872   13.078  154.801   12.710 -0.9291687 18.23675 
1 1 1  -10    2    4 o  153.602   8.6272  1916.23  210.509  2629.87  480.835  1747.01  234.140  175.493   17.408  146.148   10.106 29.34489 20.12863 
1 1 1  -10    2   11 o  147.986   8.6944  1815.07  204.322  1725.06  258.516  1964.88  333.515  142.282   11.489  149.497   14.155 -7.215698 18.23114 
1 1 1  -10    2   12 o   39.678   5.8191  130.309   35.733  112.511   40.548  192.192   75.607   36.473   7.2254   46.972   10.369 -10.49949 12.63809 
1 1 1  -10    2   13 o   89.827   8.8913  677.099  125.718  677.099  125.718   0.0000   0.0000   89.827   8.8913  ?   ?  0.000000 8.891310 
1 1 1  -10    2   14 o   81.099   6.0889  539.123   78.187  467.279   90.400  752.428  155.768   74.868   7.6789   93.501   10.634 -18.63287 13.11655 
1 1 1  -10    2   15 o   41.722   15.531  143.891  138.233   0.0000   0.0000  143.891  138.233  ?   ?    41.722   15.531 0.000000 15.53054 
1 1 1  -10    2   16 o  106.069   8.1150  941.657  136.251  1043.82  192.057  838.143  193.324  109.493   11.153   96.729   12.848 12.76396 17.01355 
1 1 1  -10    2   17 o   55.538   7.6166  260.730   65.693  222.177   70.540  512.722  180.342   50.608   9.0720   72.552   16.013 -21.94422 18.40415 
1 1 1  -10    2   18 o  138.691   9.2494  1665.14  203.439  1703.11  281.220  1623.44  294.662  134.917   13.239  129.915   14.466 5.001587 19.60908 
1 1 1  -10    2   19 o  108.157   11.242  1073.90  191.109  1073.90  191.109   0.0000   0.0000  108.157   11.242  ?   ?  0.000000 11.24220 
1 1 1  -10    2   20 o   51.685   9.4241  246.734   74.828  409.398  112.313  116.901  100.341   65.190   11.205   34.825   13.176 30.36481 17.29628 
1 1 1  -10    3    1 o  181.142   10.019  2676.28  288.362  2495.73  351.525  3047.72  504.209  173.701   12.778  189.628   16.846 -15.92780 21.14332 
1 1 1  -10    3    2 o  259.714   14.027  5607.73  578.903  5341.84  735.389  6040.97  938.727  249.663   18.600  261.182   22.761 -11.51848 29.39459 
1 1 1  -10    3    3 o   23.760   6.5896   46.784   25.846   96.578   72.003   39.420   27.692   34.821   11.319   22.249   6.9976 12.57227 13.30737 
1 1 1  -10    3    4 o   97.062   9.8492  775.384  150.370  775.384  150.370   0.0000   0.0000   97.062   9.8492  ?   ?  0.000000 9.849209 
1 1 1  -10    3   11 o   18.117   6.1607   24.772   21.283   25.787   22.056   11.064   81.084   18.463   6.2717   26.268   11.143 -7.805004 12.78660 
1 1 1  -10    3   12 o   58.362   6.5364  281.107   59.802  276.888   66.877  297.943  133.591   57.632   7.4496   56.872   14.640 0.7600555 16.42652 
1 1 1  -10    3   13 o   47.717   6.7513  189.763   49.950  169.336   53.194  342.086  145.257   44.731   7.7355   60.509   15.099 -15.77824 16.96533 
1 1 1  -10    3   14 o   40.437   7.5316  138.987   46.791  131.941   49.953  189.415  133.633   39.166   8.2564   45.669   15.438 -6.503529 17.50701 
1 1 1  -10    3   15 o   76.713   7.7291  492.436   93.283  524.104  111.178  417.121  171.455   78.505   9.0441   65.460   16.443 13.04514 18.76616 
1 1 1  -10    3   16 o   90.002   8.7957  686.160  124.653  927.567  186.485  491.180  167.596  102.679   11.589   72.064   15.066 30.61502 19.00757 
1 1 1  -10    3   17 o   86.651   7.6024  631.514  104.011  592.391  117.766  770.263  221.776   83.033   9.0380   88.353   16.339 -5.319519 18.67217 
1 1 1  -10    3   18 o   31.663   10.077   88.821   57.284   92.757   61.872   65.198  151.578   32.328   10.492   35.317   15.115 -2.989342 18.39928 
1 1 1  -10    3   19 o   89.950   10.520  739.859  148.080  739.859  148.080   0.0000   0.0000   89.950   10.520  ?   ?  0.000000 10.51988 
1 1 1  -10    3   20 o   46.428   9.4565  202.058   67.651  333.062  105.634  110.967   88.084   57.653   11.882   33.699   12.426 23.95393 17.19304 
1 1 1  -10    4    1 o  113.192   7.0677  1037.23  126.964  936.509  150.695  1283.64  235.703  107.058   8.9058  124.322   12.037 -17.26418 14.97349 
1 1 1  -10    4    2 o  154.094   8.5975  1931.99  210.470  3528.17  683.704  1764.90  221.213  198.673   21.942  146.940   9.4892 51.73332 23.90579 
1 1 1  -10    4    3 o   60.616   4.7109  296.376   45.189  433.527   76.485  222.827   56.010   73.044   6.6373   52.115   6.9083 20.92845 9.580136 
1 1 1  -10    4    4 o  114.538   5.8346  1058.36  106.239  1022.30  124.896  1152.75  202.059  112.279   7.0090  117.941   10.863 -5.661888 12.92802 
1 1 1  -10    4   10 o  111.861   10.124  1056.01  178.675  1056.01  178.675   0.0000   0.0000  111.861   10.124  ?   ?  0.000000 10.12394 
1 1 1  -10    4   11 o   77.954   7.3409  502.591   90.201  643.850  130.418  373.059  124.887   87.319   9.5183   64.851   12.527 22.46764 15.73288 
1 1 1  -10    4   12 o   55.961   7.6201  262.174   66.248  262.174   66.248   0.0000   0.0000   55.961   7.6201  ?   ?  0.000000 7.620146 
1 1 1  -10    4   13 o   23.710   8.0487   43.858   36.326   43.858   36.326   0.0000   0.0000   23.710   8.0487  ?   ?  0.000000 8.048748 
1 1 1  -10    4   14 o   60.789   17.720  369.726  182.352   0.0000   0.0000  369.726  182.352  ?   ?    60.789   17.720 0.000000 17.71954 
1 1 1  -10    4   15 o   54.528   17.912  296.236  180.140   0.0000   0.0000  296.236  180.140  ?   ?    54.528   17.912 0.000000 17.91216 
1 1 1  -10    4   16 o  139.054   9.8024  1658.91  216.021  2203.07  401.023  1436.47  256.400  150.389   17.018  126.160   12.924 24.22867 21.36892 
1 1 1  -10    4   17 o  101.414   9.1839  890.868  146.944  1197.46  234.905  693.765  188.346  113.098   13.274   84.738   14.454 28.35970 19.62424 
1 1 1  -10    4   18 o   39.200   10.595  142.896   67.828  149.663   75.247  113.568  156.653   39.831   11.314   38.041   15.766 1.790165 19.40507 
1 1 1  -10    4   19 o   31.141   11.398   86.578   73.914   86.578   73.914   0.0000   0.0000   31.141   11.398  ?   ?  0.000000 11.39799 
1 1 1  -10    5    1 o  258.247   11.312  5502.02  465.944  5566.13  585.636  5391.43  769.143  256.819   14.354  246.883   19.696 9.936752 24.37158 
1 1 1  -10    5    2 o  215.582   9.5179  3799.28  327.280  3847.25  412.330  3717.58  538.054  215.053   12.070  207.851   16.362 7.202789 20.33188 
1 1 1  -10    5    3 o  126.157   6.0987  1283.02  122.720  1548.95  198.546  1118.61  156.112  137.436   9.1088  116.947   8.4256 20.48875 12.40811 
1 1 1  -10    5    4 o   16.534   5.6019   20.426   17.596   24.297   25.053   16.657   24.720   18.694   6.6631   17.140   6.5265 1.554182 9.326932 
1 1 1  -10    5    5 o   95.330   6.7333  739.339  101.723  739.339  101.723   0.0000   0.0000   95.330   6.7333  ?   ?  0.000000 6.733283 
1 1 1  -10    5    6 o   50.298   6.9426  209.007   54.213  209.007   54.213   0.0000   0.0000   50.298   6.9426  ?   ?  0.000000 6.942623 
1 1 1  -10    5    8 o   56.080   7.0837  260.304   61.949  260.304   61.949   0.0000   0.0000   56.080   7.0837  ?   ?  0.000000 7.083717 
1 1 1  -10    5    9 o  145.005   6.5500  1712.87  151.493  1621.33  162.301  2332.33  422.197  140.567   7.2637  159.552   16.845 -18.98427 18.34404 
1 1 1  -10    5   10 o   25.629   5.7875   55.384   23.100   58.433   23.662  -6.4808  106.588   26.335   5.7908   28.354   12.402 -2.019651 13.68715 
1 1 1  -10    5   11 o  108.650   6.9898  971.196  120.490  971.196  120.490   0.0000   0.0000  108.650   6.9898  ?   ?  0.000000 6.989780 
1 1 1  -10    5   12 o   69.916   7.8222  408.886   85.736  438.176   95.872  291.927  191.582   72.110   8.4987   54.718   18.485 17.39250 20.34465 
1 1 1  -10    5   13 f   18.262   7.5439   9.5172   35.700   8.4383   36.299   41.403  197.332   18.251   7.5785   38.967   16.963 -20.71635 18.57920 
1 1 1  -10    5   14 o   87.251   8.3199  641.143  114.382  654.093  129.641  595.643  243.007   87.484   9.4403   75.206   19.936 12.27824 22.05793 
1 1 1  -10    5   15 o   72.968   19.674  562.718  234.199   0.0000   0.0000  562.718  234.199  ?   ?    72.968   19.674 0.000000 19.67396 
1 1 1  -10    5   16 o   26.911   9.8702   53.972   55.469   49.500   58.186   98.529  183.662   26.610   10.042   39.875   16.834 -13.26449 19.60163 
1 1 1  -10    5   17 o   75.755   9.4815  506.450  112.056  847.086  186.110  312.739  140.347   94.997   12.593   54.960   15.396 40.03668 19.88999 
1 1 1  -10    5   18 o   47.056   10.889  209.105   80.104  315.503  100.857   27.307  131.835   57.746   11.355   30.989   13.666 26.75732 17.76749 
1 1 1  -10    5   19 o   64.739   10.012  394.954  100.044  1689.29  364.606  289.570  104.037  109.374   21.666   52.927   12.520 56.44634 25.02324 
1 1 1  -10    6    1 o  125.807   6.6472  1283.63  132.913  1219.24  156.603  1449.48  251.331  122.114   8.0860  131.251   12.143 -9.137672 14.58889 
1 1 1  -10    6    2 o  175.711   7.8212  2512.18  219.199  2368.34  234.391  3515.16  618.929  170.016   8.6722  196.686   20.007 -26.66968 21.80601 
1 1 1  -10    6    3 o   97.228   7.3428  772.127  113.033  708.235  168.570  824.323  152.361   91.390   11.843   99.622   9.7120 -8.231636 15.31569 
1 1 1  -10    6    4 o  144.064   6.9213  1684.43  159.040  1699.32  200.548  1659.21  261.070  143.690   8.7926  140.276   11.777 3.414642 14.69748 
1 1 1  -10    6    5 o  116.197   7.8263  1107.72  144.204  1107.72  144.204   0.0000   0.0000  116.197   7.8263  ?   ?  0.000000 7.826270 
1 1 1  -10    6    6 o  111.264   7.5262  1015.90  132.780  1015.90  132.780   0.0000   0.0000  111.264   7.5262  ?   ?  0.000000 7.526155 
1 1 1  -10    6    7 o   26.964   6.6349   61.494   28.341   61.494   28.341   0.0000   0.0000   26.964   6.6349  ?   ?  0.000000 6.634876 
1 1 1  -10    6    8 o   43.058   6.3165  153.869   42.092  180.082   45.081 -24.3639  117.552   46.675   6.2095   28.709   12.770 17.96522 14.19960 
1 1 1  -10    6    9 o   23.733   6.6593   47.316   26.235   46.161   26.824   72.758  125.883   23.494   6.7811   35.829   14.400 -12.33438 15.91654 
1 1 1  -10    6   10 o   78.398   8.0895  513.340   99.702  608.325  127.546  364.117  159.867   84.657   9.6163   61.992   16.044 22.66569 18.70525 
1 1 1  -10    6   11 o   46.495   5.8744  178.661   42.592  178.661   42.592   0.0000   0.0000   46.495   5.8744  ?   ?  0.000000 5.874408 
1 1 1  -10    6   12 o   37.681   8.8249  123.457   52.108  122.592   53.875  136.005  205.114   37.484   9.1020   44.279   18.163 -6.795185 20.31638 
1 1 1  -10    6   13 o   45.153   8.8238  176.493   61.270  165.434   63.093  359.646  256.762   43.491   9.3717   58.109   21.247 -14.61882 23.22243 
1 1 1  -10    6   14 o   68.093   21.745  520.445  266.586   0.0000   0.0000  520.445  266.586  ?   ?    68.093   21.745 0.000000 21.74495 
1 1 1  -10    6   15 f   70.314   9.6538  429.792  105.413  487.684  117.583  192.749  237.930   74.661   10.136   47.339   19.507 27.32192 21.98327 
1 1 1  -10    6   16 o   50.779   10.483  234.638   82.095  373.384  107.044   36.469  127.929   64.127   10.852   31.973   13.788 32.15410 17.54656 
1 1 1  -10    6   17 o   45.943   11.007  198.733   79.603  359.646  110.026   21.990  115.311   61.799   11.588   29.506   12.902 32.29316 17.34227 
1 1 1  -10    6   18 o   42.766   12.818  190.635   94.340  190.635   94.340   0.0000   0.0000   42.766   12.818  ?   ?  0.000000 12.81800 
1 1 1  -10    7    1 o   66.967   8.1996  372.002   85.753  372.002   85.753   0.0000   0.0000   66.967   8.1996  ?   ?  0.000000 8.199598 
1 1 1  -10    7    2 o   97.618   6.2714  774.982   97.131  697.525  112.263  1005.61  193.714   92.130   7.7105  109.038   11.302 -16.90862 13.68196 
1 1 1  -10    7    3 o   54.445   5.2642  241.298   45.144  234.623   60.164  249.898   68.293   53.191   7.2826   54.697   8.0703 -1.506458 10.87046 
1 1 1  -10    7    4 o   14.294   5.7426   7.8423   20.012   7.1707   26.732   8.6985   30.183   15.960   6.5532   17.026   6.9739 -1.065590 9.569703 
1 1 1  -10    7    5 o   72.724   7.0037  435.245   80.237  435.245   80.237   0.0000   0.0000   72.724   7.0037  ?   ?  0.000000 7.003726 
1 1 1  -10    7    6 o   38.463   15.363   88.773  142.319   88.773  142.319   0.0000   0.0000   38.463   15.363  ?   ?  0.000000 15.36294 
1 1 1  -10    7    7 o   97.912   8.6488  800.669  133.681  741.078  168.601  901.553  219.372   92.492   11.690  100.445   14.079 -7.953590 18.29958 
1 1 1  -10    7    8 o  125.343   8.9941  1316.04  178.619  1291.77  235.870  1348.67  273.499  121.685   12.322  122.651   14.246 -0.9654694 18.83570 
1 1 1  -10    7    9 o  113.492   7.4604  1065.11  134.298  1065.11  134.298   0.0000   0.0000  113.492   7.4604  ?   ?  0.000000 7.460381 
1 1 1  -10    7   10 o   32.130   8.1031   88.953   41.520   93.795   42.522 -10.1943  192.418   32.983   8.1338   36.423   16.259 -3.439938 18.18044 
1 1 1  -10    7   11 o   55.083   6.8453  253.027   58.845  269.719   61.201   48.720  214.114   56.880   6.8861   40.340   17.612 16.54068 18.91072 
1 1 1  -10    7   12 o   36.521   16.830 -66.1816  227.123   0.0000   0.0000 -66.1816  227.123  ?   ?    36.521   16.830 0.000000 16.82958 
1 1 1  -10    7   13 o   48.984   20.274  198.195  258.572   0.0000   0.0000  198.195  258.572  ?   ?    48.984   20.274 0.000000 20.27414 
1 1 1  -10    7   14 o   47.347   10.692  201.321   78.836  223.803   82.605 -28.3066  263.998   49.984   10.685   39.694   18.237 10.28925 21.13681 
1 1 1  -10    7   15 o   34.152   10.911  104.580   67.110  123.323   76.516   42.094  139.708   36.706   11.642   33.350   14.395 3.355518 18.51373 
1 1 1  -10    7   16 o   49.044   9.3563  216.233   70.519  257.134   97.334  171.043  102.311   51.832   12.009   41.607   13.490 10.22467 18.06104 
1 1 1  -10    7   17 o  117.868   13.184  1388.51  243.608  1388.51  243.608   0.0000   0.0000  117.868   13.184  ?   ?  0.000000 13.18350 
1 1 1  -10    8    1 o  149.847   7.2871  1835.96  174.168  1938.45  238.363  1718.56  255.109  152.140   9.8761  142.138   11.347 10.00121 15.04305 
1 1 1  -10    8    2 o  106.507   6.8412  928.779  115.604  899.114  155.952  964.962  172.237  103.528   9.5520  106.902   10.226 -3.374733 13.99320 
1 1 1  -10    8    3 o   21.265   7.7909   30.493   34.546   30.493   34.546   0.0000   0.0000   21.265   7.7909  ?   ?  0.000000 7.790854 
1 1 1  -10    8    4 o   27.215   6.4310   62.697   27.473   57.244   36.788   69.572   41.310   26.266   8.0337   28.722   8.4515 -2.455898 11.66056 
1 1 1  -10    8    5 o   69.312   6.8041  396.303   74.253  396.478   80.195  395.252  196.565   69.126   7.3878   63.576   18.359 5.550285 19.78927 
1 1 1  -10    8    6 o   51.255   6.3567  217.377   50.853  200.351   52.583  463.458  199.905   49.013   6.9185   68.832   18.003 -19.81872 19.28656 
1 1 1  -10    8    7 o   63.134   7.0249  330.812   69.542  348.603   75.602  232.989  177.272   64.670   7.4666   50.264   17.744 14.40535 19.25137 
1 1 1  -10    8    8 o   57.973   6.3790  277.772   58.010  262.211   60.403  462.564  208.154   56.144   6.8897   67.901   18.649 -11.75685 19.88055 
1 1 1  -10    8    9 o   46.392   7.6764  182.412   54.816  182.412   54.816   0.0000   0.0000   46.392   7.6764  ?   ?  0.000000 7.676421 
1 1 1  -10    8   10 o   59.279   6.9759  293.236   64.696  289.363   67.036  345.826  247.012   58.755   7.3112   57.392   20.862 1.363514 22.10616 
1 1 1  -10    8   11 o   51.193   8.7163  225.620   68.621  234.615   71.242  110.072  255.334   52.155   8.8822   44.830   19.405 7.325432 21.34146 
1 1 1  -10    8   12 o   27.291   9.4955   58.739   50.653   65.878   51.740 -105.9263  248.494   28.427   9.6060   36.631   17.125 -8.204056 19.63524 
1 1 1  -10    8   13 o   33.222   9.8576   96.934   56.004  111.980   57.367 -208.3570  258.415   35.537   9.8025   34.279   16.436 1.257652 19.13756 
1 1 1  -10    8   14 o   36.248   11.901  119.406   79.527  111.129   91.264  145.517  162.104   35.606   12.714   41.069   16.399 -5.462952 20.75037 
1 1 1  -10    8   15 o   60.519   9.3901  326.570   87.704  860.093  202.077  202.748   97.351   93.581   13.966   45.436   12.856 48.14560 18.98187 
1 1 1  -10    8   16 o   26.621   11.336   28.998   84.486   28.998   84.486   0.0000   0.0000   26.621   11.336  ?   ?  0.000000 11.33592 
1 1 1  -10    8   17 o   35.151   10.859  122.945   67.027  265.507  103.327   19.372   88.071   49.936   12.886   25.608   11.235 24.32757 17.09631 
1 1 1  -10    9    1 o   94.300   5.7498  724.883   86.070  824.913  129.309  645.313  115.330   99.531   8.2188   87.911   8.3240 11.61995 11.69778 
1 1 1  -10    9    2 o  179.822   8.6883  2689.95  249.199  2561.45  282.401  3142.02  529.705  173.850   10.229  180.984   18.615 -7.134521 21.24041 
1 1 1  -10    9    3 o   92.932   6.1458  706.771   90.583  643.652  112.389  823.789  153.027   87.837   8.1136   98.465   9.8767 -10.62754 12.78206 
1 1 1  -10    9    4 o   69.696   5.4194  396.438   59.773  350.484   71.049  507.726  110.568   65.021   6.9588   77.432   9.1278 -12.41171 11.47787 
1 1 1  -10    9    5 o   21.554   7.7038   33.453   33.512   30.997   34.082  105.032  184.004   21.213   7.7434   41.734   17.171 -20.52112 18.83631 
1 1 1  -10    9    6 o   82.353   8.0031  567.201  103.796  595.317  118.559  474.921  214.790   83.885   9.0018   68.415   19.004 15.46928 21.02818 
1 1 1  -10    9    7 o   51.997   8.0172  229.217   64.355  236.973   67.219  143.972  222.844   52.798   8.2519   45.562   18.837 7.236153 20.56491 
1 1 1  -10    9    8 o  159.656   14.357  2333.96  361.689  2333.96  361.689   0.0000   0.0000  159.656   14.357  ?   ?  0.000000 14.35657 
1 1 1  -10    9    9 o   81.131   6.9614  546.912   89.211  554.306   94.757  489.228  264.669   81.486   7.3703   65.932   21.714 15.55397 22.93104 
1 1 1  -10    9   10 o   79.220   7.2488  524.005   90.578  536.267   96.020  424.925  272.941   79.963   7.6207   61.188   21.973 18.77478 23.25711 
1 1 1  -10    9   11 o   88.676   7.2305  655.816  101.378  642.896  107.114  766.848  314.000   87.509   7.7544   80.759   23.169 6.750038 24.43250 
1 1 1  -10    9   12 o   90.625   8.6824  700.799  123.967  690.221  136.159  752.053  299.717   89.208   9.7269   79.706   22.559 9.501991 24.56641 
1 1 1  -10    9   13 o   40.062   9.8165  145.347   62.236  177.876   68.312 -13.5030  150.958   44.357   9.9057   31.315   14.154 13.04201 17.27631 
1 1 1  -10    9   14 o   34.231   11.243  107.487   70.966  222.827  129.068   57.508   84.962   46.168   15.162   29.481   11.837 16.68714 19.23482 
1 1 1  -10    9   15 o   60.042   14.179  375.986  133.619  375.986  133.619   0.0000   0.0000   60.042   14.179  ?   ?  0.000000 14.17886 
1 1 1  -10    9   16 o   30.756   10.769   89.996   65.195  121.210   97.264   64.531   87.851   34.509   12.991   29.045   11.898 5.463991 17.61613 
1 1 1  -10   10    1 o   57.536   5.7432  272.055   52.002  248.383   68.306  304.691   80.202   54.144   8.1629   59.872   8.6491 -5.728577 11.89287 
1 1 1  -10   10    2 o   61.069   5.5575  305.661   53.542  259.413   67.176  386.214   88.656   55.481   7.8070   67.630   8.3996 -12.14865 11.46745 
1 1 1  -10   10    3 o   50.835   5.5974  212.648   44.633  170.759   54.829  294.933   76.845   44.765   7.9712   58.966   8.4086 -14.20151 11.58643 
1 1 1  -10   10    4 o   35.668   6.2858  106.932   34.454   92.275   45.399  126.839   52.910   32.638   8.6001   38.196   8.8569 -5.558067 12.34527 
1 1 1  -10   10    5 o   75.540   7.5369  476.842   89.597  474.805   95.891  490.854  251.462   75.099   8.1354   67.178   21.080 7.920601 22.59535 
1 1 1  -10   10    6 o   17.973   7.5908   4.5796   37.367   4.8411   37.858  -5.3142  232.827   18.109   7.6441   39.082   17.630 -20.97213 19.21552 
1 1 1  -10   10    7 o   37.934   9.1864  126.383   54.992  126.383   54.992   0.0000   0.0000   37.934   9.1864  ?   ?  0.000000 9.186379 
1 1 1  -10   10    8 o   57.948   8.2711  286.484   74.279  304.545   77.558   86.334  258.190   59.730   8.3707   43.660   19.194 16.06988 20.93967 
1 1 1  -10   10    9 o   68.806   7.5395  398.232   81.389  389.912   84.818  494.919  289.159   67.864   7.9887   64.585   22.675 3.279045 24.04118 
1 1 1  -10   10   10 o   54.003   17.526  298.623  172.644  377.855  223.993  182.668  270.973   58.743   19.986   47.904   20.348 10.83916 28.52158 
1 1 1  -10   10   11 o   31.409   10.181   85.333   58.273   86.487   59.984   65.954  245.776   31.636   10.333   41.370   18.429 -9.734104 21.12820 
1 1 1  -10   10   12 o   28.126   12.448   1.9684  110.364  158.849  190.428 -77.3758  135.427   42.265   17.438   26.937   12.609 15.32810 21.51899 
1 1 1  -10   10   13 o   47.025   10.232  204.337   74.567  204.337   74.567   0.0000   0.0000   47.025   10.232  ?   ?  0.000000 10.23230 
1 1 1  -10   10   14 o   49.082   9.0766  219.255   68.441  632.906  132.358   68.287   79.961   82.751   10.247   29.583   11.610 53.16824 15.48528 
1 1 1  -10   10   15 o   22.722   9.6997   19.412   62.135   42.232   94.871   2.2697   82.225   27.710   11.911   23.776   10.620 3.933296 15.95818 
1 1 1  -10   11    1 o   64.443   5.9675  342.310   60.643  287.582   73.526  458.741  107.244   58.201   8.1434   73.068   9.4214 -14.86692 12.45303 
1 1 1  -10   11    2 o  119.032   7.8273  1184.63  147.780  1055.15  156.343  2270.55  452.757  111.595   8.8563  149.103   19.505 -37.50780 21.42166 
1 1 1  -10   11    3 o   34.758   10.238  106.301   60.596   41.525  252.859  110.248   62.415   41.842   18.662   35.348   10.385 6.494095 21.35660 
1 1 1  -10   11    4 o  104.759   13.818  1010.87  225.261  1048.69  326.099  976.343  311.535   98.020   21.453   94.854   21.132 3.166512 30.11346 
1 1 1  -10   11    5 o   33.509   15.379 -54.9701  187.044 -99.3415  267.495 -12.5193  261.642   37.876   17.726   40.191   18.349 -2.315109 25.51307 
1 1 1  -10   11    6 o   48.093   8.7227  200.549   64.448  211.303   66.576   40.387  256.937   49.374   8.7754   41.622   18.670 7.751312 20.62914 
1 1 1  -10   11    7 o   35.238   9.7554  110.051   56.700  106.260   57.874  200.634  282.873   34.647   9.9490   48.935   20.788 -14.28848 23.04601 
1 1 1  -10   11    8 o  107.282   13.993  1071.97  233.738  1008.05  299.090  1172.26  374.636   97.198   19.960   99.201   23.949 -2.003395 31.17638 
1 1 1  -10   11    9 o   51.691   21.487  272.498  292.249   0.0000   0.0000  272.498  292.249  ?   ?    51.691   21.487 0.000000 21.48736 
1 1 1  -10   11   10 o   94.283   9.9228  783.763  146.984  783.763  146.984   0.0000   0.0000   94.283   9.9228  ?   ?  0.000000 9.922835 
1 1 1  -10   11   11 o   31.856   10.720   90.295   64.434   90.295   64.434   0.0000   0.0000   31.856   10.720  ?   ?  0.000000 10.72002 
1 1 1  -10   11   12 o   50.339   9.1096  228.450   70.449  401.075  107.089   96.740   93.541   65.863   10.550   33.395   12.701 32.46823 16.51076 
1 1 1  -10   11   13 o   38.867   9.6304  142.335   59.398  242.702   80.169   20.185   88.441   50.595   10.285   26.079   11.355 24.51566 15.32000 
1 1 1  -10   11   14 o   41.898   8.9594  165.300   58.062  258.099   79.780   60.800   84.660   51.700   10.037   28.308   11.647 23.39195 15.37498 
1 1 1  -10   12    1 o  104.299   9.5553  938.173  157.195  938.173  157.195   0.0000   0.0000  104.299   9.5553  ?   ?  0.000000 9.555335 
1 1 1  -10   12    2 o   64.756   6.5633  349.440   66.854  298.400   75.994  524.153  140.602   59.039   8.2993   76.088   11.982 -17.04950 14.57517 
1 1 1  -10   12    3 o   18.450   7.5051   13.192   34.653  -6.7681   43.001   50.169   58.527   17.886   7.8487   26.763   10.077 -8.876497 12.77309 
1 1 1  -10   12    4 o   43.428   9.1776  166.078   61.582  170.564   63.011   70.523  290.812   43.986   9.2735   43.916   19.767 0.6989288E-01 21.83382 
1 1 1  -10   12    5 f   98.427   8.3713  822.623  130.176  831.406  141.285  773.270  334.912   98.418   9.1034   77.917   24.308 20.50171 25.95650 
1 1 1  -10   12    6 o   45.380   9.8082  183.191   68.924  181.367   70.626  219.657  315.856   45.032   10.084   50.002   21.614 -4.969921 23.85004 
1 1 1  -10   12    7 o   85.413   9.6417  635.237  129.054  694.909  142.271  358.101  306.606   88.928   10.216   55.326   22.389 33.60125 24.60997 
1 1 1  -10   12    8 o   63.402   9.7724  356.210   95.650  380.538  101.346  157.873  289.368   65.393   10.037   45.604   20.172 19.78920 22.53091 
1 1 1  -10   12    9 o   31.349   10.434   87.051   61.046   94.424   63.913   10.349  206.137   32.437   10.670   35.682   16.289 -3.245483 19.47280 
1 1 1  -10   12   10 o   26.488   9.9500   53.508   56.993   67.591   63.583  -4.0598  128.556   28.732   10.563   29.090   13.113 -0.3576431 16.83861 
1 1 1  -10   12   11 o   31.028   10.109   88.321   57.424  117.225   68.921   22.714  103.838   35.025   11.043   27.997   12.243 7.028498 16.48763 
1 1 1  -10   12   12 o   30.745   10.004   89.791   56.237  164.783   70.862 -37.8018   92.432   40.776   10.745   22.747   10.571 18.02863 15.07261 
1 1 1  -10   13    1 o   73.900   6.5135  455.019   75.991  403.862   90.332  578.872  140.554   68.613   8.4315   80.257   11.292 -11.64339 14.09259 
1 1 1  -10   13    2 o   67.401   6.5832  379.284   69.869  302.414   81.653  589.445  135.012   59.000   8.9583   81.516   10.638 -22.51615 13.90714 
1 1 1  -10   13    3 o   61.889   8.8746  331.948   85.099  319.486   87.542  545.891  362.726   60.422   9.3882   62.941   24.719 -2.518806 26.44220 
1 1 1  -10   13    4 o   55.775   9.2997  272.972   79.820  270.141   82.103  321.763  340.822   55.286   9.6623   53.384   22.751 1.901981 24.71786 
1 1 1  -10   13    5 o   40.370   10.081  147.714   64.715  154.534   66.106  -9.2919  317.162   41.285   10.118   41.533   19.393 -0.2479630 21.87396 
1 1 1  -10   13    6 o   68.336   8.4976  405.552   90.621  409.814   94.658  358.751  313.673   68.451   8.8790   52.850   22.139 15.60112 23.85317 
1 1 1  -10   13    7 o   26.296   10.148   48.654   60.293   41.525   62.116  164.783  250.701   25.681   10.184   43.167   18.947 -17.48683 21.51011 
1 1 1  -10   13    8 o   61.659   9.7950  345.656   93.110  386.554  104.901  193.805  202.134   64.672   10.532   42.925   17.859 21.74658 20.73320 
1 1 1  -10   13    9 o   41.269   10.681  163.157   70.851  186.733   78.648   61.629  163.211   43.864   11.202   34.235   15.146 9.629189 18.83799 
1 1 1  -10   13   10 o   38.659   10.416  145.461   65.673  173.726   78.761   80.969  118.970   41.540   11.497   32.289   13.586 9.251255 17.79747 
1 1 1  -10   13   11 o   14.954   7.1265 -48.9167   47.018 -30.0366   57.467 -87.1474   81.776   18.074   8.3765   18.883   9.1033 -0.8095932 12.37080 
1 1 1  -10   14    1 o   59.346   7.2965  300.029   67.612  243.107   77.334  484.691  139.290   52.119   9.6583   71.633   12.654 -19.51395 15.91845 
1 1 1  -10   14    2 o   24.353   8.8721   44.885   44.710   68.034   56.193   4.9463   73.809   28.577   9.9979   23.924   10.394 4.652637 14.42232 
1 1 1  -10   14    3 o   22.502   8.7193   32.298   44.654   7.6026   54.286   83.973   78.527   21.160   9.0504   31.694   11.724 -10.53384 14.81062 
1 1 1  -10   14    4 o   40.259   10.004  150.118   63.961  141.210   65.344  353.792  312.446   38.882   10.352   50.593   21.678 -11.71124 24.02304 
1 1 1  -10   14    5 o   59.716   8.9956  319.057   83.023  306.693   87.049  443.541  276.204   57.994   9.7569   54.644   21.536 3.349831 23.64280 
1 1 1  -10   14    6 o   45.002   10.879  193.899   77.227  211.527   81.918   53.085  231.527   46.885   11.122   37.055   17.045 9.830090 20.35241 
1 1 1  -10   14    7 o   56.318   8.7650  286.113   76.173  302.787   81.512  171.206  213.982   57.657   9.1706   40.555   17.659 17.10205 19.89862 
1 1 1  -10   14    8 o   17.372   8.0049 -26.8484   51.374 -30.7933   54.430   5.3451  155.491   17.662   8.1738   30.221   13.926 -12.55951 16.14755 
1 1 1  -10   14    9 f   25.476   11.503   6.9019   99.412   0.0000   0.0000   6.9019   99.412  ?   ?    25.476   11.503 0.000000 11.50338 
1 1 1  -10   15    1 o   56.902   9.9170  299.286   86.735  111.698  123.673  480.858  121.674   35.424   14.260   71.286   11.059 -35.86201 18.04615 
1 1 1  -10   15    2 o   30.537   9.1081   85.460   47.719   51.355   56.871  166.584   87.713   25.965   9.8964   40.617   12.402 -14.65230 15.86623 
1 1 1  -10   15    3 o   25.294   9.5372   49.599   52.461   44.842   53.506  167.791  266.708   24.786   9.5611   41.046   18.657 -16.26033 20.96382 
1 1 1  -10   15    4 o   20.855   8.8232   13.974   50.623   23.714   51.634 -227.5425  257.116   22.032   9.0841   30.422   14.981 -8.390583 17.51959 
1 1 1  -10   15    5 o   39.437   11.082  155.520   72.597  166.490   76.870   64.987  220.822   40.589   11.402   35.360   16.400 5.228951 19.97404 
1 1 1  -10   15    6 o   24.488   9.6880   44.430   56.095   51.014   60.787   6.6539  145.613   25.617   10.101   28.997   13.402 -3.380066 16.78218 
1 1 1  -10   15    7 o   28.207   12.156   54.752   99.308   0.0000   0.0000   54.752   99.308  ?   ?    28.207   12.156 0.000000 12.15599 
1 1 1  -10   16    1 o   30.337   9.0369   87.411   46.999   34.816   55.774  216.229   87.286   23.408   9.5215   45.432   11.903 -22.02393 15.24244 
1 1 1  -10   16    2 o   32.330   10.095  103.620   57.745  100.387   61.245  129.502  173.292   31.754   10.445   35.230   15.595 -3.475927 18.76978 
1 1 1  -10   16    3 f   24.003   9.7085   41.257   57.618   41.257   57.618   0.0000   0.0000   24.003   9.7085  ?   ?  0.000000 9.708482 
1 1 1  -10   16    4 o   50.204   12.103  274.530   95.787  274.530   95.787   0.0000   0.0000   50.204   12.103  ?   ?  0.000000 12.10327 
1 1 1   -9  -16    1 o   35.312   14.717   90.562  137.596   90.562  137.596   0.0000   0.0000   35.312   14.717  ?   ?  0.000000 14.71673 
1 1 1   -9  -16    2 o   43.321   11.720  179.892   82.945   61.767  139.189  244.939  103.288   33.784   14.472   49.863   12.892 -16.07967 19.38133 
1 1 1   -9  -16    3 o   29.652   11.200   68.669   72.434   26.575  142.236   83.408   84.165   32.137   14.182   31.973   12.074 0.1646214 18.62583 
1 1 1   -9  -16    4 o   23.204   9.8166   15.638   62.662 -61.0845  144.936   33.276   69.492   28.354   13.196   25.740   10.567 2.614376 16.90560 
1 1 1   -9  -16    5 o   21.148   9.3425  -6.7490   61.883 -11.5682  147.454  -5.7188   68.177   30.656   13.910   22.210   9.8093 8.445837 17.02109 
1 1 1   -9  -16    6 o   25.710   10.241   40.875   63.071  -9.4870  156.191   50.687   68.941   31.334   14.256   27.349   10.765 3.984369 17.86378 
1 1 1   -9  -16    7 o   30.189   10.680   78.860   64.251  193.155  166.885   58.971   69.617   42.841   16.785   28.192   10.897 14.64881 20.01191 
1 1 1   -9  -16    8 o   34.433   14.839   73.758  147.991   73.758  147.991   0.0000   0.0000   34.433   14.839  ?   ?  0.000000 14.83920 
1 1 1   -9  -16    9 o   35.255   11.162  118.932   70.362 -69.0107  129.187  198.198   83.898   25.905   12.186   44.977   11.614 -19.07213 16.83403 
1 1 1   -9  -15    1 o   36.287   11.277  118.285   72.155   68.742  141.763  135.608   83.825   35.549   14.887   38.562   12.181 -3.012691 19.23523 
1 1 1   -9  -15    2 o   59.852   10.367  318.092   95.382  146.330  151.313  431.345  122.868   41.457   16.054   69.111   11.554 -27.65409 19.77971 
1 1 1   -9  -15    3 o   41.622   11.187  158.056   75.866   53.012  159.163  188.939   86.301   35.947   15.439   45.244   11.827 -9.297146 19.44819 
1 1 1   -9  -15    4 o   35.134   11.228  109.402   71.065   90.562  168.223  113.494   78.405   38.642   16.201   35.817   11.820 2.824352 20.05470 
1 1 1   -9  -15    5 o   30.026   13.304  -2.6420  126.422   67.986  184.307 -65.4012  173.736   38.327   16.539   31.648   14.632 6.678469 22.08182 
1 1 1   -9  -15    6 o   29.519   13.709 -74.3517  155.055   0.0000   0.0000 -74.3517  155.055  ?   ?    29.519   13.709 0.000000 13.70859 
1 1 1   -9  -15    7 o   32.024   14.353  -6.9368  151.553   0.0000   0.0000  -6.9368  151.553  ?   ?    32.024   14.353 0.000000 14.35328 
1 1 1   -9  -15    8 o   34.978   14.803   63.735  142.576   0.0000   0.0000   63.735  142.576  ?   ?    34.978   14.803 0.000000 14.80308 
1 1 1   -9  -15    9 o   36.944   15.158   97.390  142.902   0.0000   0.0000   97.390  142.902  ?   ?    36.944   15.158 0.000000 15.15828 
1 1 1   -9  -15   10 o   55.883   13.659  308.017  120.723  1351.92  298.708  104.219  131.983  113.603   17.008   36.538   14.724 77.06491 22.49578 
1 1 1   -9  -15   11 o   18.581   8.7050 -51.1121   64.789 -58.0847   75.629 -31.8836  125.593   19.994   9.3792   27.548   12.628 -7.553860 15.73001 
1 1 1   -9  -15   12 o   48.002   10.423  217.099   77.516  272.485   95.740  111.698  132.073   52.968   11.649   35.839   14.623 17.12894 18.69613 
1 1 1   -9  -14    1 f   44.403   21.012 -151.2072  394.595   0.0000   0.0000 -151.2072  394.595  ?   ?    44.403   21.012 0.000000 21.01191 
1 1 1   -9  -14    2 f   89.747   12.825  719.278  178.373  239.574  424.484  822.147  196.570   55.956   24.605   95.719   13.229 -39.76227 27.93555 
1 1 1   -9  -14    3 o   72.738   9.7291  453.524  110.048   76.262  426.846  480.386  113.898   51.476   23.476   74.868   9.7709 -23.39180 25.42844 
1 1 1   -9  -14    4 o   70.715   9.9537  430.397  109.163  360.458  433.566  435.130  112.797   60.158   25.650   70.949   10.266 -10.79078 27.62791 
1 1 1   -9  -14    5 o   55.382   10.502  268.910   89.374  241.200  402.184  270.350   91.666   55.434   24.172   55.417   10.758 0.1649475E-01 26.45827 
1 1 1   -9  -14    6 o   65.988   10.128  377.584  103.199  301.927  413.054  382.621  106.579   57.307   24.744   66.283   10.425 -8.976357 26.85027 
1 1 1   -9  -14    7 f   69.744   8.7822  414.078   95.530  752.784  423.716  395.939   98.055   74.880   27.308   67.929   9.2937 6.950684 28.84573 
1 1 1   -9  -14    8 o   64.018   8.9760  351.922   89.134  621.006  380.546  336.302   91.685   68.864   25.742   62.284   9.5322 6.579300 27.44980 
1 1 1   -9  -14    9 o   58.776   7.3412  291.242   67.322  383.145  112.357  239.766   84.088   65.456   11.162   51.814   10.534 13.64197 15.34763 
1 1 1   -9  -14   11 o   22.802   8.8792   31.224   46.484   34.831   73.428   28.812   60.048   26.656   10.893   24.382   9.8938 2.274281 14.71556 
1 1 1   -9  -14   12 f   56.012   7.0055  266.019   61.218  292.591   95.639  247.574   79.681   56.517   11.005   52.543   9.8700 3.973526 14.78279 
1 1 1   -9  -14   13 o   50.094   7.3372  215.980   56.888  219.266   86.764  213.503   75.342   48.141   11.464   48.313   10.102 -0.1724091 15.27973 
1 1 1   -9  -14   14 o   44.251   7.9429  173.501   54.002  185.935   81.485  163.762   72.113   43.647   11.532   41.352   10.811 2.294342 15.80722 
1 1 1   -9  -13    1 o   27.023   10.699   38.716   68.467 -23.3640  434.231   40.299   69.334   50.425   23.249   27.297   10.780 23.12881 25.62636 
1 1 1   -9  -13    2 o   55.692   10.661  270.185   91.252   48.248  420.351  281.162   93.482   51.672   23.461   56.817   10.708 -5.145748 25.78950 
1 1 1   -9  -13    3 o   66.691   9.4573  378.548   97.784  378.424  425.615  378.555  100.471   62.280   25.913   66.563   9.7525 -4.282852 27.68786 
1 1 1   -9  -13    4 o   71.686   9.7966  438.458  109.083   92.757  380.531  469.410  113.862   51.292   22.884   74.175   9.8689 -22.88258 24.92110 
1 1 1   -9  -13    5 o   48.146   10.373  202.655   77.311  212.991  393.836  202.241   78.845   55.576   24.079   48.024   10.579 7.552021 26.30004 
1 1 1   -9  -13    6 o   98.705   9.5870  824.139  149.031  698.480  418.471  842.391  159.487   75.858   27.211   99.434   10.200 -23.57543 29.06020 
1 1 1   -9  -13    7 o   93.933   9.5302  747.011  140.810  494.187  411.443  780.551  149.859   66.344   26.241   95.790   9.9537 -29.44614 28.06499 
1 1 1   -9  -13    8 o   30.542   10.689   73.186   64.228  113.975  391.187   72.055   65.111   51.875   23.168   30.464   10.754 21.41061 25.54269 
1 1 1   -9  -13    9 f   35.774   9.0685  111.224   51.815  169.298   85.049   76.945   65.341   43.456   11.914   31.070   10.786 12.38508 16.07145 
1 1 1   -9  -13   10 o   83.092   6.7907  570.825   89.213  735.977  159.211  495.236  107.711   91.901   11.085   76.330   9.0214 15.57086 14.29223 
1 1 1   -9  -13   11 o   74.535   6.4477  459.753   75.899  577.372  129.360  398.008   93.727   81.540   10.167   68.242   8.8170 13.29803 13.45771 
1 1 1   -9  -13   12 o   63.931   6.7805  341.799   68.086  464.733  119.410  282.578   82.879   72.424   10.655   56.832   9.4767 15.59234 14.25996 
1 1 1   -9  -13   13 o   58.066   7.1839  285.322   65.115  394.538  112.416  230.178   79.879   66.091   11.054   50.603   10.248 15.48869 15.07394 
1 1 1   -9  -13   14 o   72.154   6.9343  439.100   78.822  595.455  142.457  370.112   94.626   80.721   11.380   64.729   9.4433 15.99191 14.78807 
1 1 1   -9  -13   15 o   25.540   9.0580   52.716   46.245   52.174   71.441   53.107   60.671   27.709   10.942   26.832   10.223 0.8770638 14.97469 
1 1 1   -9  -13   16 o   16.000   7.3845 -27.0881   43.976 -32.0067   63.157 -22.4592   61.268   19.256   8.8741   19.584   8.9170 -0.3275547 12.58024 
1 1 1   -9  -12    1 o  111.609   11.478  1071.10  201.412  366.149  401.617  1307.97  232.805   62.117   25.441  123.008   12.019 -60.89155 28.13696 
1 1 1   -9  -12    2 o   67.533   9.2992  386.255   97.511  578.652  422.249  375.417  100.220   71.314   27.017   66.372   9.7580 4.941902 28.72518 
1 1 1   -9  -12    3 o   95.711   10.972  784.786  164.479  262.418  384.811  901.553  181.936   57.796   24.382  102.428   11.326 -44.63228 26.88395 
1 1 1   -9  -12    4 o   60.177   9.9891  310.754   92.517   53.955  365.717  328.312   95.627   49.916   22.340   61.869   10.034 -11.95259 24.48986 
1 1 1   -9  -12    5 o   33.461   10.664   94.159   64.136  219.007  356.405   89.981   65.201   55.177   23.381   32.935   10.774 22.24240 25.74416 
1 1 1   -9  -12    6 o   75.701   9.6198  486.452  113.530  160.231  378.916  518.625  118.997   53.652   23.427   78.127   9.7624 -24.47505 25.37969 
1 1 1   -9  -12    7 f   52.277   9.2893  234.295   74.619  494.350  377.062  223.695   76.125   66.925   25.488   50.892   9.7327 16.03282 27.28320 
1 1 1   -9  -12    8 o  104.733   8.3736  914.980  138.712  1085.28  414.841  893.543  147.184   97.038   26.193  103.122   9.0395 -6.084663 27.70881 
1 1 1   -9  -12    9 o   76.036   6.4630  475.459   77.640  553.740  123.971  424.943   99.589   80.579   9.8507   70.846   9.0175 9.733101 13.35487 
1 1 1   -9  -12   10 o   67.661   6.3612  376.897   67.844  455.668  112.591  331.991   85.011   72.934   9.9372   62.593   8.7546 10.34129 13.24349 
1 1 1   -9  -12   11 o   79.791   6.3057  523.072   79.598  596.548  125.703  473.890  102.843   83.715   9.5869   74.905   8.7741 8.810081 12.99588 
1 1 1   -9  -12   12 o   15.925   7.2385 -21.9615   40.151 -70.4510   66.906   5.3290   50.193   18.317   8.6629   20.644   8.7626 -2.327257 12.32189 
1 1 1   -9  -12   13 o   47.444   9.7595  198.081   71.390  231.770  363.775  196.732   72.805   52.714   22.988   47.184   9.9852 5.529411 25.06256 
1 1 1   -9  -12   14 o   39.496   10.487  141.100   67.170  215.673  305.253  137.306   68.857   49.321   21.283   38.910   10.742 10.41044 23.84058 
1 1 1   -9  -12   15 o   60.721   7.5285  314.148   71.350  443.628  126.363  253.546   86.450   69.383   11.843   52.835   10.626 16.54762 15.91185 
1 1 1   -9  -12   16 o   32.347   8.9603   93.924   47.819  107.261   75.062   84.814   62.037   34.355   11.570   31.096   10.519 3.258665 15.63694 
1 1 1   -9  -12   17 o   50.362   7.4773  221.798   58.240  198.729   80.797  246.747   84.024   45.237   11.246   51.007   10.671 -5.770103 15.50283 
1 1 1   -9  -11    1 o   88.276   8.8271  650.057  122.622  409.967  380.430  677.892  129.535   64.801   25.355   90.018   9.1489 -25.21759 26.95498 
1 1 1   -9  -11    2 o   97.833   11.461  819.158  175.452  463.296  373.356  920.018  198.766   67.348   25.431  103.219   12.316 -35.87182 28.25637 
1 1 1   -9  -11    3 o  173.928   10.004  2533.07  276.373  2734.74  579.557  2473.71  314.426  166.079   22.454  170.458   11.634 -4.379608 25.28914 
1 1 1   -9  -11    4 f   93.334   9.5445  731.144  140.091  524.510  329.205  776.836  154.807   70.757   24.229   95.858   10.286 -25.10134 26.32188 
1 1 1   -9  -11    5 o   72.004   9.1999  436.312  103.244  249.004  319.556  458.143  109.095   56.126   22.806   73.683   9.5042 -17.55618 24.70743 
1 1 1   -9  -11    6 o   88.928   8.1248  656.031  113.970  890.172  371.487  631.703  119.745   90.734   24.910   86.985   8.7494 3.748932 26.40208 
1 1 1   -9  -11    7 o   43.584   19.161   32.112  257.328   85.847  337.793 -42.1917  397.219   49.946   21.956   48.900   22.431 1.045555 31.38806 
1 1 1   -9  -11    8 o   61.902   21.759  384.586  266.305  213.641  344.993  636.615  418.897   54.725   23.086   73.987   27.126 -19.26199 35.62014 
1 1 1   -9  -11    9 o  129.935   9.9146  1425.71  203.929  1480.53  233.253  1247.87  420.108  131.402   11.237  106.707   25.103 24.69520 27.50330 
1 1 1   -9  -11   10 o   55.654   6.7159  256.724   58.411  352.267  101.667  209.645   71.366   63.878   10.331   49.321   9.4152 14.55704 13.97778 
1 1 1   -9  -11   11 o   48.991   6.6657  199.723   50.734  250.855   81.331  167.153   64.912   53.854   9.8304   43.848   9.5516 10.00644 13.70658 
1 1 1   -9  -11   12 o   23.752   8.3605   42.152   39.325   16.257   60.693   60.890   51.629   23.571   9.7947   27.846   9.5923 -4.274845 13.70937 
1 1 1   -9  -11   13 o   28.981   8.6878   71.240   43.336   98.384   69.995   54.368   55.184   34.099   11.164   27.230   9.8664 6.869539 14.89882 
1 1 1   -9  -11   14 o   62.893   6.5968  328.175   65.191  429.445  110.895  274.697   80.586   70.329   10.182   56.420   9.2774 13.90948 13.77468 
1 1 1   -9  -11   15 o   59.469   6.7786  296.134   63.150  387.430  107.833  248.482   77.906   66.084   10.588   53.202   9.5307 12.88179 14.24553 
1 1 1   -9  -11   16 o   24.647   9.6591   37.032   55.278   46.370  254.281   36.569   56.633   40.492   18.330   24.762   9.7539 15.72991 20.76390 
1 1 1   -9  -11   17 o   25.565   10.112   40.574   61.097   84.221  235.335   37.420   63.266   40.067   17.927   25.471   10.218 14.59594 20.63484 
1 1 1   -9  -11   18 o   33.881   9.0936  105.836   50.171  123.892   76.357   92.119   66.553   35.768   11.658   31.679   10.892 4.088820 15.95422 
1 1 1   -9  -10    1 o   48.170   18.656  172.376  204.334  299.650  333.451   95.846  258.569   59.588   23.606   47.029   19.921 12.55846 30.88808 
1 1 1   -9  -10    2 o   90.138   22.030  807.902  314.048   0.0000   0.0000  807.902  314.048  ?   ?    90.138   22.030 0.000000 22.02971 
1 1 1   -9  -10    3 o   62.748   9.6653  333.287   93.630   58.182  312.567  360.406   98.137   48.577   21.243   65.278   9.7220 -16.70037 23.36159 
1 1 1   -9  -10    4 o  109.771   10.563  1015.63  182.665  856.028  320.745  1092.24  222.222   92.824   22.000  112.642   12.584 -19.81759 25.34443 
1 1 1   -9  -10    5 o  201.275   10.275  3389.57  328.765  3474.51  617.292  3355.94  388.440  191.049   20.582  198.236   12.346 -7.186966 24.00112 
1 1 1   -9  -10    6 o  187.599   9.7841  2934.94  291.751  3389.97  643.611  2817.26  327.311  186.171   22.106  182.468   11.302 3.702454 24.82784 
1 1 1   -9  -10    7 o  129.654   9.5934  1404.34  196.984  1369.81  356.844  1419.48  236.239  120.391   19.230  129.025   11.603 -8.634697 22.45971 
1 1 1   -9  -10    8 o   45.880   6.4757  174.378   46.071  242.844   74.255  131.526   58.745   53.503   9.0222   39.029   9.5213 14.47350 13.11696 
1 1 1   -9  -10    9 o   45.723   6.9132  174.209   48.844  269.595   86.094  128.937   59.313   56.042   9.9982   38.593   9.6585 17.44870 13.90147 
1 1 1   -9  -10   10 o   66.721   6.6206  366.502   69.527  567.847  140.447  301.141   80.021   81.170   11.142   59.743   8.6492 21.42778 14.10498 
1 1 1   -9  -10   11 o   63.707   6.0717  333.096   60.951  356.017   94.063  316.507   80.023   64.677   9.3927   61.305   8.4050 3.371666 12.60427 
1 1 1   -9  -10   12 o   58.860   6.0728  285.049   56.194  305.080   85.839  270.027   74.337   59.752   9.3100   56.452   8.5211 3.300686 12.62080 
1 1 1   -9  -10   13 o   61.595   6.3680  313.062   61.659  419.153  107.247  260.681   75.359   69.880   9.8988   55.282   8.8446 14.59803 13.27458 
1 1 1   -9  -10   14 o   95.312   9.7811  774.117  146.588  795.382  157.441  635.639  401.770   96.213   10.426   71.896   26.533 24.31667 28.50830 
1 1 1   -9  -10   15 o   43.543   7.4961  160.878   50.184  163.489   73.972  158.652   68.307   42.811   10.826   42.340   10.229 0.4709435 14.89422 
1 1 1   -9  -10   16 o   52.920   6.8415  235.277   56.396  238.973   81.642  231.904   77.996   51.830   10.239   51.198   9.9092 0.6316719 14.24872 
1 1 1   -9  -10   17 o   28.924   8.8947   72.694   45.026   55.500   67.274   86.646   60.601   28.058   10.747   31.545   10.391 -3.487335 14.94854 
1 1 1   -9  -10   18 o   52.036   7.1054  231.615   57.433  221.852   83.523  240.371   79.102   48.762   11.001   51.435   10.002 -2.672943 14.86775 
1 1 1   -9  -10   19 o   81.662   11.000  631.656  139.627   0.0000   0.0000  631.656  139.627  ?   ?    81.662   11.000 0.000000 10.99959 
1 1 1   -9   -9    1 o   36.143   9.8987  111.585   58.743  282.416  319.366  105.603   59.763   59.195   23.212   35.251   10.106 23.94351 25.31646 
1 1 1   -9   -9    2 o   81.785   9.0501  555.982  116.079  237.054  288.780  617.444  126.772   55.955   22.031   86.109   9.3819 -30.15409 23.94508 
1 1 1   -9   -9    3 f   84.172   9.8247  592.620  129.420  311.438  281.641  667.888  145.715   59.786   22.185   89.159   10.444 -29.37388 24.52065 
1 1 1   -9   -9    4 o  113.423   8.3107  1058.30  149.304  1047.07  332.117  1061.14  167.147  105.274   20.516  113.124   9.3473 -7.849617 22.54533 
1 1 1   -9   -9    5 o  189.012   9.2364  2944.65  278.458  3348.51  619.884  2842.55  311.674  188.715   20.947  184.470   10.638 4.245148 23.49361 
1 1 1   -9   -9    6 o   72.903   8.5640  441.884   97.686  246.240  261.734  473.547  105.295   55.130   21.178   75.369   8.9327 -20.23955 22.98514 
1 1 1   -9   -9    7 o  220.000   10.350  4035.33  363.173  4575.24  795.731  3893.28  408.163  215.072   23.583  214.234   11.993 0.8372955 26.45729 
1 1 1   -9   -9    8 o  110.689   6.3896  997.924  112.329  1127.28  184.543  921.789  141.578  115.927   10.081  105.530   8.4828 10.39674 13.17491 
1 1 1   -9   -9    9 o  119.866   7.3556  1178.60  139.952  1428.08  240.935  1051.56  171.932  129.270   11.816  112.041   9.7171 17.22977 15.29822 
1 1 1   -9   -9   10 o  114.453   7.4315  1076.67  134.932  1121.84  207.397  1043.52  177.676  114.532   11.509  111.278   10.121 3.253571 15.32599 
1 1 1   -9   -9   11 o  112.770   6.9234  1042.51  123.930  1197.62  204.646  952.685  155.733  118.574   10.944  106.654   9.2460 11.91949 14.32688 
1 1 1   -9   -9   12 o   85.292   6.8314  598.476   92.156  679.751  153.871  553.017  115.077   88.827   11.103   81.037   9.0580 7.789543 14.32906 
1 1 1   -9   -9   13 o   23.647   8.1116   42.995   36.901   10.588   55.642   68.438   49.303   22.207   9.3146   28.854   9.3657 -6.646955 13.20902 
1 1 1   -9   -9   14 o  151.164   7.8851  1896.16  189.459  1833.44  261.443  1965.52  274.937  145.662   11.342  150.649   11.529 -4.986954 16.17335 
1 1 1   -9   -9   15 o   56.693   6.2501  265.533   55.578  241.528   76.476  292.402   80.910   52.912   9.4062   58.527   8.9517 -5.615196 12.98501 
1 1 1   -9   -9   16 o   52.181   6.8448  227.544   55.594  215.917   78.090  239.493   79.166   49.513   10.227   52.378   9.8372 -2.865383 14.18997 
1 1 1   -9   -9   17 o   30.598   10.596   77.458   63.036   81.229   64.253 -19.3318  325.496   31.161   10.703   42.569   19.800 -11.40793 22.50743 
1 1 1   -9   -9   18 o   49.973   7.2692  213.251   56.243  242.257   85.248  190.894   74.843   51.506   10.725   45.712   10.488 5.793720 15.00057 
1 1 1   -9   -9   19 o   75.031   6.6388  475.829   78.630  413.218  101.111  571.632  125.073   67.866   9.6093   79.536   10.086 -11.67027 13.93042 
1 1 1   -9   -9   20 o   24.971   10.757   21.096   77.701   0.0000   0.0000   21.096   77.701  ?   ?    24.971   10.757 0.000000 10.75696 
1 1 1   -9   -8    1 o   45.065   16.870  146.329  163.571  124.949  256.603  160.962  212.293   49.435   20.301   48.848   18.988 0.5870552 27.79739 
1 1 1   -9   -8    2 o   46.070   8.4295  178.114   59.659  547.273  270.884  159.295   61.161   76.169   21.407   43.357   9.1324 32.81225 23.27385 
1 1 1   -9   -8    3 o  123.664   7.7748  1247.38  152.575  1259.25  319.959  1243.89  173.581  119.276   17.325  123.068   8.9029 -3.791725 19.47835 
1 1 1   -9   -8    4 o  129.125   8.7561  1368.15  179.273  1674.66  385.619  1283.64  202.484  137.106   18.074  124.389   10.298 12.71754 20.80193 
1 1 1   -9   -8    5 o  181.727   10.729  2742.82  309.601  3063.17  556.162  2598.98  372.684  184.390   19.192  174.908   13.462 9.481842 23.44237 
1 1 1   -9   -8    6 o   99.115   9.1311  812.398  142.731  610.926  239.404  923.502  177.783   81.287   18.834  105.026   10.765 -23.73900 21.69313 
1 1 1   -9   -8    7 o  158.544   10.269  2090.68  258.296  2014.47  388.516  2151.04  345.779  150.957   16.400  158.228   13.840 -7.270737 21.45911 
1 1 1   -9   -8    8 o   57.532   8.1895  275.907   73.029  269.409  241.262  276.563   76.623   56.025   20.579   57.470   8.6253 -1.444649 22.31373 
1 1 1   -9   -8    9 o  121.415   8.2568  1214.73  158.951  1761.65  408.205  1116.98  172.572  137.639   19.109  115.844   9.4212 21.79459 21.30568 
1 1 1   -9   -8   10 o   27.526   8.8850   61.312   44.417   14.259  217.038   63.369   45.378   40.439   17.692   27.933   8.9769 12.50658 19.83917 
1 1 1   -9   -8   11 o  180.666   11.097  2764.69  318.217  2746.12  478.201  2779.45  426.310  172.701   17.606  176.642   15.281 -3.940659 23.31308 
1 1 1   -9   -8   12 o   54.331   5.8596  242.104   49.975  226.983   72.830  255.558   68.701   51.582   9.1890   55.198   8.0394 -3.615658 12.20937 
1 1 1   -9   -8   13 o   82.907   5.6296  560.123   74.004  551.082  103.571  569.553  105.777   81.322   8.0923   82.671   8.1268 -1.348984 11.46867 
1 1 1   -9   -8   14 f  153.112   7.5451  1932.00  184.265  1935.86  261.734  1928.20  259.462  150.249   10.998  150.026   10.918 0.2237244 15.49675 
1 1 1   -9   -8   15 o  108.193   6.1937  958.626  106.441  895.765  137.776  1051.69  167.643  103.433   8.4243  111.407   9.5258 -7.973732 12.71657 
1 1 1   -9   -8   16 o   20.202   7.9400   21.088   37.449   13.804   55.455   27.195   50.776   22.445   9.3476   23.190   9.2036 -0.7445354 13.11803 
1 1 1   -9   -8   17 o   67.679   6.3455  378.911   67.700  388.261   98.194  370.439   93.465   67.124   9.4317   65.671   9.1734 1.453117 13.15707 
1 1 1   -9   -8   18 o   58.463   9.5192  300.524   85.711  307.129   89.126  219.250  312.636   58.943   9.8259   49.185   21.381 9.757614 23.53112 
1 1 1   -9   -8   19 o   50.121   7.4816  216.058   57.980  172.181   75.108  280.763   91.209   43.011   10.926   55.364   10.716 -12.35280 15.30423 
1 1 1   -9   -8   20 o   58.284   7.1579  293.267   65.144  258.922   86.438  338.424   99.114   52.370   10.709   60.030   10.746 -7.660324 15.17122 
1 1 1   -9   -7    1 f   44.157   18.656   49.541  225.845   49.541  225.845   0.0000   0.0000   44.157   18.656  ?   ?  0.000000 18.65621 
1 1 1   -9   -7    2 o  144.476   8.0775  1697.26  185.395  1924.23  410.147  1638.97  207.840  148.785   17.625  141.541   9.2572 7.243790 19.90860 
1 1 1   -9   -7    3 o   87.677   8.0762  628.253  111.673  493.131  232.596  668.731  127.306   73.793   19.477   90.234   8.9639 -16.44031 21.44043 
1 1 1   -9   -7    4 o   53.757   8.4183  240.034   69.813  154.947  221.878  249.383   73.548   49.546   19.370   54.742   8.7156 -5.196156 21.24015 
1 1 1   -9   -7    5 o  105.497   16.227  968.214  264.303  968.214  264.303   0.0000   0.0000  105.497   16.227  ?   ?  0.000000 16.22701 
1 1 1   -9   -7    6 o  124.984   7.3673  1269.61  146.220  1287.70  293.982  1263.66  168.546  122.156   15.433  124.288   8.5541 -2.132065 17.64485 
1 1 1   -9   -7    7 o  122.602   7.5814  1224.75  147.529  1372.25  313.526  1182.80  167.196  125.450   16.036  120.038   8.7937 5.411812 18.28868 
1 1 1   -9   -7    8 o   76.195   6.0224  471.591   72.595  540.213  117.024  428.664   92.556   80.638   9.2669   72.054   8.1995 8.584343 12.37362 
1 1 1   -9   -7   10 o   76.403   5.4091  473.442   65.492  563.539  110.099  424.106   81.473   82.441   8.4945   71.818   7.2097 10.62313 11.14165 
1 1 1   -9   -7   11 o   80.202   5.4344  522.093   69.108  484.138   93.168  568.522  103.045   76.530   7.7389   82.936   7.8845 -6.405586 11.04788 
1 1 1   -9   -7   12 o   80.762   5.3968  529.706   69.119  618.823  113.761  477.555   87.024   86.281   8.3716   76.106   7.2569 10.17584 11.07909 
1 1 1   -9   -7   13 o   49.681   5.7855  202.749   44.986  179.172   61.614  229.670   65.837   45.825   8.7488   52.222   8.1719 -6.397343 11.97169 
1 1 1   -9   -7   14 o  173.842   11.543  2598.48  318.251  2440.45  461.259  2742.05  439.666  159.941   18.417  172.828   16.136 -12.88696 24.48602 
1 1 1   -9   -7   15 o   96.893   6.5119  770.976  100.054  753.435  142.289  788.133  140.721   94.215   9.6028   96.585   9.2475 -2.370331 13.33155 
1 1 1   -9   -7   16 o   26.410   8.1777   58.151   37.986   3.6818   50.129  131.609   58.214   20.483   8.7273   38.802   9.4857 -18.31899 12.88968 
1 1 1   -9   -7   17 o  117.570   7.5147  1147.74  140.184  1137.31  198.391  1158.14  198.111  114.514   10.997  115.673   10.865 -1.159378 15.45897 
1 1 1   -9   -7   18 o   50.939   6.7469  217.773   53.469  188.033   71.378  255.799   80.712   45.978   10.016   53.959   9.7362 -7.981239 13.96865 
1 1 1   -9   -7   19 o   70.761   6.8489  421.083   76.334  380.619   96.628  488.252  124.497   65.735   9.4909   73.502   10.954 -7.766609 14.49359 
1 1 1   -9   -7   20 f   70.332   10.200  448.515  111.089  513.210  121.163  107.308  278.256   75.132   10.389   41.767   19.012 33.36528 21.66515 
1 1 1   -9   -7   21 f   40.979   8.8708  154.903   56.301  208.764   87.028  116.139   73.832   45.488   11.869   34.441   11.475 11.04660 16.50921 
1 1 1   -9   -6    1 o  175.294   11.198  2523.24  311.445  2651.00  485.586  2433.95  405.938  176.135   17.517  170.163   15.114 5.971390 23.13572 
1 1 1   -9   -6    2 o   77.783   12.737  509.924  152.545  536.786  243.458  492.562  195.732   77.620   19.647   75.147   16.757 2.473618 25.82227 
1 1 1   -9   -6    3 o  193.285   9.1846  3030.80  283.155  3268.84  572.420  2953.69  325.808  194.952   18.636  189.911   10.800 5.041092 21.53917 
1 1 1   -9   -6    4 o   55.309   19.041  247.947  203.410   0.0000   0.0000  247.947  203.410  ?   ?    55.309   19.041 0.000000 19.04050 
1 1 1   -9   -6    5 o   54.531   19.112  238.029  205.371   0.0000   0.0000  238.029  205.371  ?   ?    54.531   19.112 0.000000 19.11154 
1 1 1   -9   -6    6 o   90.230   8.5619  666.400  121.746   0.0000   0.0000  666.400  121.746  ?   ?    90.230   8.5619 0.000000 8.561918 
1 1 1   -9   -6    7 o   93.435   6.6971  708.009   99.146  1002.36  268.906  661.700  106.660  107.491   16.186   90.123   7.4878 17.36830 17.83420 
1 1 1   -9   -6    8 o   98.543   5.4938  783.683   86.007  943.983  143.413  693.648  107.481  107.363   8.4428   92.246   7.3663 15.11681 11.20460 
1 1 1   -9   -6    9 o   75.453   5.9824  462.187   71.408  644.013  138.484  396.332   83.343   87.889   10.060   69.430   7.6529 18.45895 12.63997 
1 1 1   -9   -6   10 o  138.012   9.8775  1581.51  215.999  1803.10  314.149  1382.81  297.470  144.808   13.767  125.738   15.136 19.06943 20.46058 
1 1 1   -9   -6   11 o   56.393   8.3801  266.151   73.085  277.132   76.581  154.053  244.687   57.493   8.6165   49.281   19.981 8.211544 21.75962 
1 1 1   -9   -6   12 o  123.844   5.8722  1242.50  115.996  1239.90  161.221  1245.30  167.020  122.514   8.2992  122.631   8.5932 -0.1168137 11.94654 
1 1 1   -9   -6   13 f  126.941   8.7516  1339.03  176.114   0.0000   0.0000  1339.03  176.114  ?   ?   126.941   8.7516 0.000000 8.751558 
1 1 1   -9   -6   14 o   69.128   5.8595  390.618   63.999  307.048   77.269  573.200  114.212   60.487   8.2221   82.699   8.7934 -22.21260 12.03858 
1 1 1   -9   -6   15 o   21.465   7.6244   33.403   32.777   16.243   46.835   49.877   45.887   21.293   8.7005   25.702   9.0324 -4.408539 12.54122 
1 1 1   -9   -6   16 f   39.675   9.6838  137.794   60.745   0.0000   0.0000  137.794   60.745  ?   ?    39.675   9.6838 0.000000 9.683830 
1 1 1   -9   -6   17 o  107.726   7.0920  959.108  121.176  867.409  148.066  1145.09  210.867  101.174   9.2786  114.444   11.717 -13.26968 14.94591 
1 1 1   -9   -6   18 f   70.955   6.3909  416.366   71.552  380.538   93.537  466.904  111.092   66.647   9.0318   73.553   9.7064 -6.906265 13.25845 
1 1 1   -9   -6   19 f   20.567   8.2802   19.684   41.701   4.1614   55.322   40.110   63.462   21.209   9.1056   26.028   10.302 -4.819252 13.74944 
1 1 1   -9   -6   20 o   64.850   7.1541  357.737   72.768  308.674   89.216  455.247  125.774   58.577   9.9017   69.941   11.687 -11.36414 15.31745 
1 1 1   -9   -6   21 o   31.625   10.856   92.540   66.102   92.594   72.438   92.269  161.609   31.778   11.330   35.471   15.396 -3.693396 19.11546 
1 1 1   -9   -5    1 o  166.788   15.079  2317.70  396.807   0.0000   0.0000  2317.70  396.807  ?   ?   166.788   15.079 0.000000 15.07890 
1 1 1   -9   -5    2 o  239.499   13.531  4723.59  514.793  4906.92  791.305  4589.06  677.847  238.966   20.973  232.981   18.390 5.984436 27.89371 
1 1 1   -9   -5    3 o  233.107   10.396  4410.59  386.531  4631.33  746.216  4329.65  451.878  232.506   20.326  229.818   12.373 2.688492 23.79567 
1 1 1   -9   -5    4 o  124.274   7.2551  1246.87  143.186  1396.63  309.493  1206.08  161.510  128.969   15.347  121.975   8.3519 6.993423 17.47205 
1 1 1   -9   -5    5 o  141.188   7.4032  1610.03  166.137  1711.24  336.225  1577.33  191.096  142.889   14.975  139.427   8.6354 3.461487 17.28644 
1 1 1   -9   -5    6 o  151.904   7.4734  1860.95  181.072  2104.71  393.086  1795.30  204.005  157.848   15.826  148.683   8.6395 9.164810 18.03063 
1 1 1   -9   -5    7 o  132.784   7.3837  1427.73  155.764  1425.90  282.751  1428.52  186.637  130.292   13.816  132.374   8.8911 -2.081818 16.43007 
1 1 1   -9   -5    8 o  109.963   5.5896  974.483   97.715  1040.92  149.532  924.966  129.091  112.949   8.3595  106.641   7.6400 6.307991 11.32483 
1 1 1   -9   -5    9 o   90.595   5.5476  662.837   79.777  726.763  125.179  619.115  103.524   94.138   8.4259   87.083   7.5272 7.055733 11.29844 
1 1 1   -9   -5   10 o   61.786   5.3489  309.599   52.193  377.445   85.254  268.927   66.009   67.616   8.0640   57.094   7.4242 10.52274 10.96114 
1 1 1   -9   -5   11 o   68.497   5.0053  379.737   54.306  379.085   77.189  380.375   76.417   67.903   7.2385   68.045   7.1477 -0.1420135 10.17277 
1 1 1   -9   -5   12 o   44.006   5.5672  158.893   38.203  128.667   50.548  199.157   58.341   38.873   8.3977   48.787   7.7570 -9.913486 11.43207 
1 1 1   -9   -5   13 o   82.193   5.8080  550.028   75.652  511.666  102.871  595.211  111.642   78.406   8.3545   84.612   8.3826 -6.206543 11.83498 
1 1 1   -9   -5   14 o   77.598   7.8302  499.721   95.589  483.619  101.546  624.990  283.237   76.058   8.5167   77.886   21.890 -1.827606 23.48845 
1 1 1   -9   -5   15 f   28.756   7.5086   70.502   34.812   54.597   48.172   87.887   50.364   26.662   9.2609   32.044   9.3042 -5.381948 13.12758 
1 1 1   -9   -5   16 o   83.878   6.3614  577.929   84.473  541.013  109.500  632.191  132.757   80.132   8.7074   86.074   9.8471 -5.941689 13.14474 
1 1 1   -9   -5   17 o   54.803   9.5973  259.735   80.835   0.0000   0.0000  259.735   80.835  ?   ?    54.803   9.5973 0.000000 9.597292 
1 1 1   -9   -5   18 o   22.587   8.3325   35.002   39.614   58.003   53.302   6.6193   59.209   27.481   9.7269   22.321   9.4969 5.160164 13.59430 
1 1 1   -9   -5   19 o  123.732   7.7414  1288.19  152.012  1191.77  191.702  1451.51  249.497  116.576   10.420  126.228   12.559 -9.651604 16.31844 
1 1 1   -9   -5   20 o   32.350   9.2290   93.603   49.958   68.417   63.985  132.932   79.957   29.186   10.617   37.760   11.893 -8.573488 15.94217 
1 1 1   -9   -5   21 o   41.170   8.9269  154.084   56.932  134.786   76.511  178.025   85.219   37.327   11.614   42.474   12.032 -5.147129 16.72260 
1 1 1   -9   -4    1 o   87.658   10.276  629.802  140.952  658.808  225.982  611.332  180.328   87.895   16.730   85.473   13.689 2.421806 21.61722 
1 1 1   -9   -4    2 o   67.967   12.230  386.750  127.715  419.315  203.003  365.417  164.305   69.680   18.102   65.309   15.918 4.370262 24.10514 
1 1 1   -9   -4    3 o   90.692   6.2163  662.527   89.380  1047.88  280.213  618.878   94.306  111.571   16.221   87.550   6.8068 24.02051 17.59144 
1 1 1   -9   -4    4 o  122.815   7.5450  1217.30  147.086  1138.12  245.495  1261.64  183.710  117.256   13.365  124.663   9.3062 -7.407181 16.28587 
1 1 1   -9   -4    5 o  273.354   11.685  6085.21  509.485  6160.48  881.163  6047.42  624.447  268.494   20.736  270.636   14.519 -2.142487 25.31392 
1 1 1   -9   -4    6 o  107.412   7.6596  933.904  130.369  799.772  190.303  1052.52  178.958   98.136   12.437  113.502   9.9868 -15.36556 15.95015 
1 1 1   -9   -4    7 o  178.814   8.2543  2583.78  235.424  2879.44  491.317  2495.66  268.222  184.322   16.900  175.072   9.6425 9.250381 19.45711 
1 1 1   -9   -4    8 o  163.204   6.8465  2146.66  178.226  2171.49  259.181  2124.39  245.475  162.889   10.024  161.282   9.5855 1.606750 13.86974 
1 1 1   -9   -4    9 o  207.428   8.1084  3490.43  268.268  3864.61  450.950  3285.48  333.748  214.922   13.219  199.850   10.507 15.07201 16.88582 
1 1 1   -9   -4   10 o   48.639   4.9190  191.955   37.637  218.311   57.773  172.522   49.609   51.431   7.2432   45.660   7.0377 5.770966 10.09920 
1 1 1   -9   -4   11 o   54.789   5.4345  244.217   46.866  255.518   69.367  234.727   63.569   55.422   8.0850   53.173   7.7209 2.249352 11.17945 
1 1 1   -9   -4   12 o   96.055   5.9483  749.228   90.685  716.121  130.689  779.974  125.939   92.868   8.9330   97.248   8.1956 -4.380547 12.12297 
1 1 1   -9   -4   13 o   45.000   5.8355  166.629   40.898  133.566   53.056  215.045   64.203   39.527   8.6553   50.548   8.2476 -11.02187 11.95562 
1 1 1   -9   -4   14 o   48.814   5.6486  195.505   43.168  159.824   55.224  251.554   69.215   43.368   8.2856   54.715   8.1822 -11.34673 11.64467 
1 1 1   -9   -4   15 o   77.621   7.7308  500.437   94.440  478.904   99.770  685.961  292.852   75.644   8.4116   81.013   22.066 -5.369385 23.61483 
1 1 1   -9   -4   16 o   81.802   6.1369  548.485   79.488  518.169  106.701  586.292  119.155   78.454   8.6718   83.279   9.1194 -4.825386 12.58430 
1 1 1   -9   -4   17 o   15.211   6.6966  -7.4184   31.529   3.0908   40.455 -23.6775   50.319   18.497   7.8595   18.057   8.1659 0.4400558 11.33377 
1 1 1   -9   -4   18 o   27.805   10.364   54.200   61.600   0.0000   0.0000   54.200   61.600  ?   ?    27.805   10.364 0.000000 10.36401 
1 1 1   -9   -4   19 o   48.996   9.7691  212.097   73.667  212.097   73.667   0.0000   0.0000   48.996   9.7691  ?   ?  0.000000 9.769127 
1 1 1   -9   -4   20 o   21.887   8.6595   26.570   44.821   29.185   58.236   22.772   70.201   24.084   9.7537   25.024   10.477 -0.9405499 14.31476 
1 1 1   -9   -4   21 o   26.247   11.002   31.088   77.556   0.0000   0.0000   31.088   77.556  ?   ?    26.247   11.002 0.000000 11.00249 
1 1 1   -9   -3    1 o  104.771   9.3358  891.601  154.379  868.222  228.268  911.308  209.577  102.114   14.416  105.124   12.761 -3.010078 19.25232 
1 1 1   -9   -3    2 o   41.935   13.592  139.529  103.858  136.087  169.101  141.615  131.605   45.929   17.161   43.787   15.302 2.142025 22.99229 
1 1 1   -9   -3    3 o  183.390   10.842  2730.67  315.717  2780.26  463.070  2687.59  431.576  183.169   16.011  180.428   15.136 2.740845 22.03300 
1 1 1   -9   -3    4 o  106.950   9.1791  928.740  155.066  713.194  179.896  1551.91  305.881   92.857   12.461  137.038   14.200 -44.18021 18.89212 
1 1 1   -9   -3    5 o  149.913   7.2465  1805.34  173.273  2186.81  407.009  1720.90  191.493  162.063   15.952  145.981   8.2579 16.08173 17.96286 
1 1 1   -9   -3    6 o  363.315   15.650 10917.42  906.925 10934.07  1576.20 10909.18  1108.87  348.563   28.603  359.296   19.421 -10.73331 34.57320 
1 1 1   -9   -3    7 o   82.692   12.476  571.336  159.440  571.336  159.440   0.0000   0.0000   82.692   12.476  ?   ?  0.000000 12.47648 
1 1 1   -9   -3    8 f   86.995   9.1925  620.300  125.622   0.0000   0.0000  620.300  125.622  ?   ?    86.995   9.1925 0.000000 9.192513 
1 1 1   -9   -3    9 o  137.808   5.9697  1527.50  131.217  1716.86  217.596  1419.29  164.491  144.884   9.4680  132.212   7.8351 12.67259 12.28954 
1 1 1   -9   -3   10 o  105.150   5.0556  888.167   84.792  802.362  101.342  1088.42  154.819   99.524   6.4182  115.364   8.4730 -15.83920 10.62946 
1 1 1   -9   -3   11 o   75.578   8.2238  470.937   97.537   0.0000   0.0000  470.937   97.537  ?   ?    75.578   8.2238 0.000000 8.223752 
1 1 1   -9   -3   12 o   73.791   5.8527  442.746   68.320  477.522  101.467  413.903   92.406   75.864   8.5334   70.624   8.3658 5.240799 11.95014 
1 1 1   -9   -3   13 o   67.792   5.6184  374.137   60.204  325.827   75.338  459.497  100.144   62.659   7.7002   74.232   8.6184 -11.57275 11.55723 
1 1 1   -9   -3   14 o   66.157   5.6958  357.130   59.518  331.843   77.477  393.538   92.965   63.106   7.8682   68.490   8.7067 -5.383995 11.73521 
1 1 1   -9   -3   15 o   74.694   5.6366  454.887   66.659  390.700   83.858  565.055  109.863   68.489   7.8164   82.222   8.4998 -13.73259 11.54744 
1 1 1   -9   -3   16 o   22.655   7.6590   39.888   32.891   7.1506   41.600   94.478   53.720   19.229   8.0592   33.116   9.6074 -13.88679 12.54007 
1 1 1   -9   -3   17 o   90.336   6.4731  671.342   92.651  733.111  143.958  627.663  121.055   92.598   9.9004   86.153   8.9395 6.444374 13.33911 
1 1 1   -9   -3   18 o   64.102   6.1673  338.798   62.279  304.203   80.931  389.033   97.524   59.731   8.7546   67.408   9.3199 -7.677174 12.78684 
1 1 1   -9   -3   19 o   53.885   10.581  258.516   87.699   0.0000   0.0000  258.516   87.699  ?   ?    53.885   10.581 0.000000 10.58136 
1 1 1   -9   -3   20 o   34.484   8.9607  106.096   49.736  111.048   65.511   99.358   76.417   35.002   10.723   33.696   11.666 1.306297 15.84578 
1 1 1   -9   -3   21 o   83.507   7.3977  596.965   97.515  758.638  162.226  505.500  122.020   90.078   11.558   74.235   10.607 15.84263 15.68704 
1 1 1   -9   -3   22 o   28.857   9.9894   75.604   56.026  137.469   82.318   22.216   76.470   36.782   12.110   24.830   10.684 11.95115 16.14911 
1 1 1   -9   -2    1 o  172.589   10.272  2412.00  281.482  2212.83  344.510  2811.97  488.205  164.453   13.246  184.173   16.804 -19.71977 21.39730 
1 1 1   -9   -2    2 o  148.781   14.019  1819.36  328.759  1819.36  328.759   0.0000   0.0000  148.781   14.019  ?   ?  0.000000 14.01894 
1 1 1   -9   -2    3 o  158.988   9.7582  2045.62  246.262  1931.55  324.818  2199.82  377.659  153.483   13.403  163.451   14.641 -9.968521 19.84924 
1 1 1   -9   -2    4 o   99.023   5.7487  787.759   90.406  1427.53  315.086  730.364   94.375  131.109   15.358   95.271   6.2451 35.83817 16.57929 
1 1 1   -9   -2    5 o  152.091   7.0834  1856.77  171.835  2159.99  384.795  1781.24  192.047  161.560   15.108  148.597   8.1336 12.96335 17.15803 
1 1 1   -9   -2    6 o  220.479   12.145  3968.80  425.438  3898.87  578.956  4050.89  627.263  216.191   16.925  219.729   18.057 -3.538788 24.74908 
1 1 1   -9   -2    7 o  138.618   8.8788  1557.77  195.277  1577.92  272.412  1536.46  280.074  138.436   12.471  136.395   13.032 2.040451 18.03798 
1 1 1   -9   -2    8 o   75.722   5.7256  462.670   68.642  436.653   73.196  652.467  197.698   73.456   6.3086   87.657   14.658 -14.20142 15.95746 
1 1 1   -9   -2    9 o   94.608   4.9223  719.653   74.022  693.499   98.813  753.097  111.739   92.539   6.7409   96.324   7.3278 -3.784889 9.956770 
1 1 1   -9   -2   10 o   75.768   5.2082  463.328   62.560  373.791   77.435  631.612  106.159   67.600   7.2974   87.984   7.6404 -20.38454 10.56544 
1 1 1   -9   -2   11 o   60.148   5.0910  292.956   48.383  215.673   58.682  457.018   85.501   51.048   7.4247   74.732   7.2647 -23.68466 10.38762 
1 1 1   -9   -2   12 o   56.145   5.2883  256.266   46.800  185.513   55.217  436.723   88.184   47.155   7.5998   72.795   7.7124 -25.63992 10.82764 
1 1 1   -9   -2   13 o  124.125   7.5268  1263.79  148.313  1139.74  168.922  1681.16  309.851  117.096   9.1162  138.589   14.219 -21.49265 16.88997 
1 1 1   -9   -2   14 o   49.567   5.5899  201.354   43.422  194.781   58.495  209.422   64.807   48.116   7.8958   49.750   8.4704 -1.634571 11.57982 
1 1 1   -9   -2   15 f   30.206   6.9209   77.465   32.629   66.458   42.058   94.106   51.714   28.192   8.5831   33.114   9.3699 -4.922165 12.70690 
1 1 1   -9   -2   16 o   71.430   5.8218  417.617   65.752  439.720   97.397  399.108   89.127   72.244   8.6227   68.933   8.2714 3.311066 11.94853 
1 1 1   -9   -2   17 o  150.164   9.6104  1910.95  228.975  1774.65  251.261  2578.65  556.130  143.318   11.078  154.964   23.215 -11.64598 25.72206 
1 1 1   -9   -2   18 o  155.612   13.981  2191.69  343.316  2191.69  343.316   0.0000   0.0000  155.612   13.981  ?   ?  0.000000 13.98121 
1 1 1   -9   -2   19 o   15.581   6.9970 -14.7050   36.203   2.5917   45.878 -43.2492   58.937   19.455   8.3207   18.301   8.4822 1.154720 11.88202 
1 1 1   -9   -2   20 o   23.206   9.9755   7.5530   66.547   0.0000   0.0000   7.5530   66.547  ?   ?    23.206   9.9755 0.000000 9.975506 
1 1 1   -9   -2   21 o   76.459   7.0395  497.671   84.885  545.403  125.108  456.955  115.551   77.342   10.406   70.568   10.593 6.774399 14.84885 
1 1 1   -9   -2   22 o   80.809   8.2561  582.781  104.920  1249.49  268.119  462.228  114.011  103.734   16.777   69.623   10.601 34.11134 19.84625 
1 1 1   -9   -1    1 o  172.361   9.9565  2402.09  272.559  2290.06  360.382  2551.82  416.616  167.282   13.625  176.192   14.966 -8.910187 20.23929 
1 1 1   -9   -1    2 o   82.738   8.4527  555.725  109.982  411.430  152.841  710.674  158.383   69.870   14.199   93.204   10.857 -23.33434 17.87417 
1 1 1   -9   -1    3 f  157.174   9.4334  1996.56  235.396  1960.82  332.782  2032.35  333.019  154.649   13.630  157.542   13.379 -2.892914 19.09960 
1 1 1   -9   -1    5 o  132.546   6.5948  1408.76  139.423  1336.48  233.017  1449.07  174.007  127.891   11.548  133.990   8.1812 -6.098259 14.15195 
1 1 1   -9   -1    6 o  194.633   8.6538  3052.19  268.652  2880.25  415.504  3175.70  352.166  187.047   14.029  197.547   11.223 -10.49924 17.96587 
1 1 1   -9   -1    7 o  261.700   11.271  5568.96  470.471  5691.41  850.537  5514.97  564.734  257.957   20.850  258.901   13.725 -0.9439087 24.96180 
1 1 1   -9   -1    8 o   61.485   6.8927  307.794   66.433   0.0000   0.0000  307.794   66.433  ?   ?    61.485   6.8927 0.000000 6.892697 
1 1 1   -9   -1    9 o   68.755   5.5164  381.917   59.986  568.003  121.543  321.995   68.971   83.109   9.3300   62.827   7.0018 20.28230 11.66509 
1 1 1   -9   -1   10 o   85.826   5.3475  594.181   72.841  536.379  100.361  658.521  105.886   80.980   7.8694   89.910   7.4506 -8.929726 10.83692 
1 1 1   -9   -1   11 o   91.428   7.2059  681.701  104.231  611.901  106.102  2608.73  557.495   86.431   7.7798  168.367   21.232 -81.93646 22.61209 
1 1 1   -9   -1   12 o  127.973   6.1438  1324.96  125.407  1145.44  142.871  1927.57  261.761  118.311   7.6114  151.723   10.889 -33.41264 13.28538 
1 1 1   -9   -1   13 o   93.125   5.8652  704.813   86.674  653.280  117.854  765.518  127.914   88.759   8.4257   96.137   8.4268 -7.378738 11.91654 
1 1 1   -9   -1   14 o   55.816   5.6530  254.843   49.633  279.977   70.918  230.713   69.487   57.883   7.8867   52.210   8.6467 5.672680 11.70325 
1 1 1   -9   -1   15 o   55.837   5.6899  255.413   49.967  289.814   74.562  227.370   67.320   58.742   8.1799   51.830   8.4332 6.912411 11.74861 
1 1 1   -9   -1   16 o   47.573   5.9822  187.019   44.389  191.204   61.231  182.383   64.443   47.354   8.4151   45.990   9.1072 1.363472 12.39979 
1 1 1   -9   -1   17 o   22.892   7.7781   40.766   33.925   49.638   44.274   28.150   52.797   25.441   8.8760   23.601   9.3792 1.839916 12.91328 
1 1 1   -9   -1   18 o  117.387   10.109  1180.69  187.423  1216.97  212.803  1055.20  395.735  118.063   11.444   94.005   25.670 24.05822 28.10550 
1 1 1   -9   -1   19 o   43.195   7.6851  159.703   51.007  137.469   65.112  195.025   82.065   39.200   10.285   46.373   11.217 -7.172764 15.21875 
1 1 1   -9   -1   20 f   80.078   10.786  577.595  134.267   0.0000   0.0000  577.595  134.267  ?   ?    80.078   10.786 0.000000 10.78645 
1 1 1   -9   -1   21 o   36.497   9.5858  122.574   56.521  152.345   74.465   82.107   86.815   39.947   11.223   31.747   12.197 8.200068 16.57452 
1 1 1   -9   -1   22 o   75.114   8.3210  505.339   98.018  673.929  158.161  400.211  124.895   81.657   12.545   62.111   13.023 19.54577 18.08216 
1 1 1   -9    0    1 o  272.732   13.980  6068.88  606.104  7993.66  1373.71  5603.61  675.399  302.648   28.805  260.980   16.307 41.66785 33.10006 
1 1 1   -9    0    2 o  156.649   9.0777  1980.61  225.844  1989.27  330.430  1973.01  309.389  155.906   13.418  155.501   12.582 0.4044800 18.39449 
1 1 1   -9    0    3 o   74.240   6.7766  445.384   79.360  505.162  159.071  425.575   91.569   77.810   13.295   72.353   8.0723 5.457092 15.55337 
1 1 1   -9    0    4 o  155.005   7.1377  1927.45  176.470  2003.90  332.093  1897.37  208.315  156.344   13.448  153.363   8.5500 2.980881 15.93592 
1 1 1   -9    0    5 o  113.207   5.8601  1029.19  105.452  947.890  171.571  1078.54  133.684  107.882   10.088  115.684   7.2822 -7.801376 12.44165 
1 1 1   -9    0    6 o   51.454   5.7752  214.736   46.579   73.563   66.403  351.486   65.354   31.562   10.878   65.913   6.2928 -34.35127 12.56712 
1 1 1   -9    0    7 f   30.250   6.2261   76.088   29.039   0.0000   0.0000   76.088   29.039  ?   ?    30.250   6.2261 0.000000 6.226090 
1 1 1   -9    0    8 o  188.370   10.445  2894.59  312.609   0.0000   0.0000  2894.59  312.609  ?   ?   188.370   10.445 0.000000 10.44548 
1 1 1   -9    0    9 o   75.324   5.7385  458.393   68.426  959.271  199.427  391.559   72.848  107.417   11.836   69.417   6.6612 38.00060 13.58187 
1 1 1   -9    0   10 o   73.670   4.9820  437.701   58.197  344.606   69.974  646.587  104.816   64.974   6.8555   89.076   7.4456 -24.10257 10.12102 
1 1 1   -9    0   11 o   58.637   5.1179  278.596   47.386  354.199   81.317  239.722   58.310   65.523   7.9430   53.983   6.9322 11.54017 10.54261 
1 1 1   -9    0   12 o   61.234   7.0274  308.543   67.393  333.225   76.926  227.055  139.775   63.459   7.7617   50.629   15.689 12.83035 17.50356 
1 1 1   -9    0   13 o  136.999   6.7367  1527.59  147.208  1401.51  207.370  1655.66  209.006  129.249   10.140  141.051   9.3429 -11.80240 13.78827 
1 1 1   -9    0   14 o   75.707   8.7186  480.042  103.357   0.0000   0.0000  480.042  103.357  ?   ?    75.707   8.7186 0.000000 8.718584 
1 1 1   -9    0   15 f   94.817   5.8360  732.818   87.833  636.940  110.924  893.984  143.814   87.520   8.0358  103.399   8.8039 -15.87892 11.91981 
1 1 1   -9    0   16 o   38.828   6.9770  127.202   41.621  165.596   57.903   86.159   59.867   43.930   8.5715   32.031   10.313 11.89891 13.40977 
1 1 1   -9    0   17 o   99.558   9.8617  847.086  154.542  847.086  154.542   0.0000   0.0000   99.558   9.8617  ?   ?  0.000000 9.861684 
1 1 1   -9    0   18 o  104.590   10.309  942.200  169.743  942.200  169.743   0.0000   0.0000  104.590   10.309  ?   ?  0.000000 10.30910 
1 1 1   -9    0   19 o   46.952   11.917  203.236   89.399   0.0000   0.0000  203.236   89.399  ?   ?    46.952   11.917 0.000000 11.91713 
1 1 1   -9    0   20 o   62.927   11.714  367.531  113.252   0.0000   0.0000  367.531  113.252  ?   ?    62.927   11.714 0.000000 11.71444 
1 1 1   -9    0   21 o   29.944   9.9648   80.126   55.684   99.260   70.656   48.760   90.464   32.868   11.225   28.883   11.976 3.985281 16.41435 
1 1 1   -9    1    1 o  172.134   9.4219  2392.37  257.703  3159.91  565.144  2190.88  289.560  194.784   18.408  164.302   11.115 30.48183 21.50357 
1 1 1   -9    1    2 o  154.629   8.7958  1928.92  216.040  2229.09  389.754  1795.79  259.563  164.550   15.015  148.688   11.023 15.86183 18.62714 
1 1 1   -9    1    3 o  305.442   16.060  7675.42  779.660  8503.37  1338.90  7250.63  959.034  312.985   27.087  293.978   20.583 19.00626 34.01982 
1 1 1   -9    1    4 f  247.700   10.508  4957.65  415.162  5349.16  829.373  4826.75  479.571  251.812   20.837  243.494   12.389 8.317886 24.24146 
1 1 1   -9    1    9 o   70.958   5.5935  406.966   62.793  435.574   90.835  380.782   86.902   72.953   7.9342   68.102   8.1628 4.850334 11.38348 
1 1 1   -9    1   10 o   25.846   6.2271   55.999   25.367   82.188   32.436   14.754   40.706   31.321   6.6956   20.185   8.1616 11.13620 10.55663 
1 1 1   -9    1   11 o  100.696   5.4959  819.367   87.937  688.806  103.967  1147.56  164.836   91.870   7.1514  118.091   8.8147 -26.22057 11.35085 
1 1 1   -9    1   12 f   47.092   6.7424  183.572   49.199  179.416   52.801  210.958  135.538   46.383   7.3846   48.935   15.492 -2.552631 17.16206 
1 1 1   -9    1   13 o  104.066   6.0211  881.127   99.515  834.078  143.154  925.125  138.436   99.992   9.0746  105.728   8.2750 -5.735931 12.28103 
1 1 1   -9    1   14 o   23.366   7.4468   44.127   31.277   38.086   35.950   62.938   63.438   22.735   7.9945   29.297   10.584 -6.562538 13.26411 
1 1 1   -9    1   15 o   94.100   6.7143  727.365  100.115  680.514  124.130  814.568  169.347   90.096   8.7481   97.258   11.116 -7.162628 14.14563 
1 1 1   -9    1   16 o   76.562   6.6247  483.443   80.103  536.379  114.054  431.916  112.526   79.531   9.1582   70.730   10.275 8.800758 13.76390 
1 1 1   -9    1   17 o   57.903   6.9704  279.522   63.083  291.846   79.404  258.434  103.869   58.471   8.7858   53.333   12.439 5.137566 15.22859 
1 1 1   -9    1   18 f  114.966   10.989  1150.31  199.061  1150.31  199.061   0.0000   0.0000  114.966   10.989  ?   ?  0.000000 10.98934 
1 1 1   -9    1   19 o   27.236   9.5475   59.168   51.255   88.204   60.201 -17.3400   97.719   31.892   10.349   25.879   11.567 6.012648 15.52117 
1 1 1   -9    1   20 o   95.615   7.9358  782.837  119.934  946.265  189.065  672.791  155.144  101.016   11.967   85.308   11.711 15.70730 16.74374 
1 1 1   -9    1   21 o   38.245   10.267  138.824   63.949  175.921   81.171   78.124  103.831   42.243   11.663   31.937   12.991 10.30652 17.45863 
1 1 1   -9    2    1 o  259.422   20.080  5638.57  824.395   0.0000   0.0000  5638.57  824.395  ?   ?   259.422   20.080 0.000000 20.07971 
1 1 1   -9    2    2 o  142.431   8.3688  1636.33  189.287  1563.29  252.563  1729.94  285.911  138.499   11.538  145.495   12.440 -6.996277 16.96675 
1 1 1   -9    2    3 o  285.048   15.143  6674.24  686.008  6884.81  1033.52  6508.41  917.185  284.238   22.994  277.903   20.844 6.335266 31.03486 
1 1 1   -9    2    4 o  204.059   16.166  3450.13  521.849  3450.13  521.849   0.0000   0.0000  204.059   16.166  ?   ?  0.000000 16.16563 
1 1 1   -9    2   10 o  131.270   6.3909  1391.61  133.812  1348.67  213.900  1419.22  171.518  127.445   10.619  131.799   8.1995 -4.353477 13.41640 
1 1 1   -9    2   11 o  125.221   6.3154  1272.02  125.730  1146.25  171.361  1418.67  185.045  117.735   9.1982  131.195   8.8955 -13.45927 12.79591 
1 1 1   -9    2   12 o  112.511   7.2463  1036.47  129.350  944.639  148.869  1319.41  261.301  106.720   8.8248  123.281   13.510 -16.56093 16.13669 
1 1 1   -9    2   13 o  143.683   8.5037  1710.23  194.019  1562.47  219.878  2229.90  412.352  136.212   10.194  156.180   16.818 -19.96819 19.66662 
1 1 1   -9    2   14 o  139.846   8.4373  1624.08  187.320  1486.06  212.969  2095.76  393.710  132.586   10.148  150.831   16.642 -18.24423 19.49200 
1 1 1   -9    2   15 o   37.401   8.2543  120.179   47.922  118.446   51.770  130.559  126.680   36.991   8.8857   40.386   14.900 -3.395332 17.34840 
1 1 1   -9    2   16 o   75.562   8.8022  483.294  104.099  483.294  104.099   0.0000   0.0000   75.562   8.8022  ?   ?  0.000000 8.802233 
1 1 1   -9    2   17 o   45.214   8.9174  176.891   62.025  215.755   70.228   39.078  132.245   49.958   9.1504   33.619   14.244 16.33972 16.92982 
1 1 1   -9    2   18 o   37.352   14.898   95.358  133.645   0.0000   0.0000   95.358  133.645  ?   ?    37.352   14.898 0.000000 14.89761 
1 1 1   -9    2   19 o   54.047   8.8047  254.966   73.288  277.051   85.988  196.326  140.118   55.701   10.048   44.686   15.776 11.01564 18.70394 
1 1 1   -9    2   20 o  115.453   8.7082  1160.32  159.182  1239.74  225.335  1081.21  224.899  114.434   12.552  105.290   13.717 9.143524 18.59323 
1 1 1   -9    2   21 o   38.286   10.561  142.245   66.590  203.561   90.153   68.629   98.783   44.613   12.281   30.503   12.569 14.11027 17.57306 
1 1 1   -9    3    1 o  357.478   28.480 11251.12  1610.43   0.0000   0.0000 11251.12  1610.43  ?   ?   357.478   28.480 0.000000 28.48020 
1 1 1   -9    3    2 o  367.862   19.107 11312.21  1117.26 10511.34  1284.33 13803.76  2265.32  350.904   23.075  382.573   37.609 -31.66965 44.12424 
1 1 1   -9    3    3 o  116.283   5.7580  1083.06  106.796  1243.40  159.781  953.581  143.579  124.071   8.1187  108.540   8.3578 15.53146 11.65185 
1 1 1   -9    3    4 o  190.607   15.163  3007.07  457.187  3007.07  457.187   0.0000   0.0000  190.607   15.163  ?   ?  0.000000 15.16329 
1 1 1   -9    3    9 f  110.366   9.8339  1005.61  171.298  1005.61  171.298   0.0000   0.0000  110.366   9.8339  ?   ?  0.000000 9.833868 
1 1 1   -9    3   10 o   64.937   5.9917  343.195   61.359  307.129   68.425  491.261  138.642   61.131   7.1528   75.919   11.835 -14.78806 13.82873 
1 1 1   -9    3   11 o   18.914   6.7138   25.275   25.411   25.364   26.251   23.949  101.242   19.070   6.8180   30.096   12.590 -11.02571 14.31775 
1 1 1   -9    3   12 o  144.688   8.7528  1734.82  201.047  1725.88  273.206  1745.39  296.918  141.854   12.193  141.743   13.288 0.1108398 18.03483 
1 1 1   -9    3   13 o  148.148   9.1223  1831.72  214.510  2022.60  339.383  1704.74  276.816  151.039   14.256  140.210   12.509 10.82877 18.96618 
1 1 1   -9    3   14 o   20.404   7.8312   24.094   35.767   22.982   37.154   38.151  132.111   20.480   7.9485   33.963   14.305 -13.48237 16.36464 
1 1 1   -9    3   15 o   82.361   7.2860  562.557   94.728  527.843  105.648  704.902  213.938   79.222   8.4933   86.532   16.093 -7.310089 18.19654 
1 1 1   -9    3   16 o   64.457   7.7897  349.041   78.461  353.142   88.095  333.306  172.556   64.400   8.8070   58.019   17.323 6.380901 19.43351 
1 1 1   -9    3   17 o  109.465   8.2524  1005.17  143.027  992.602  176.544  1029.19  243.979  107.210   10.457  105.229   14.957 1.981239 18.25020 
1 1 1   -9    3   18 o   85.597   9.7856  635.396  131.200  635.396  131.200   0.0000   0.0000   85.597   9.7856  ?   ?  0.000000 9.785551 
1 1 1   -9    3   19 f   43.299   10.438  171.904   71.241  182.749   79.834  129.502  157.853   44.255   11.277   39.600   16.051 4.655800 19.61664 
1 1 1   -9    3   20 o   36.463   15.373   99.992  152.810   0.0000   0.0000   99.992  152.810  ?   ?    36.463   15.373 0.000000 15.37251 
1 1 1   -9    3   21 o   28.731   10.418   73.688   61.540  156.166   89.241  -1.0983   84.978   38.631   12.603   24.058   10.768 14.57307 16.57674 
1 1 1   -9    4    1 o  156.275   8.8194  1974.59  218.936  1978.70  311.340  1970.57  307.931  155.321   12.678  155.039   12.560 0.2823639 17.84612 
1 1 1   -9    4    2 o  144.499   6.7456  1675.88  155.472  1762.57  207.832  1565.73  234.277  147.590   8.8697  138.616   10.678 8.974289 13.88169 
1 1 1   -9    4    3 o   44.508   4.5099  160.067   31.574  151.596   40.524  173.157   50.372   43.066   6.0676   45.898   7.1105 -2.832325 9.347486 
1 1 1   -9    4    4 o  119.280   5.8338  1140.78  110.991  1351.80  173.656  995.041  144.314  129.194   8.4741  110.814   8.2235 18.38020 11.80831 
1 1 1   -9    4    8 o  118.117   10.305  1153.56  192.195  1153.56  192.195   0.0000   0.0000  118.117   10.305  ?   ?  0.000000 10.30471 
1 1 1   -9    4    9 o   49.293   4.4616  196.617   34.698  182.227   36.671  319.649  107.228   47.362   4.9264   61.133   11.417 -13.77103 12.43412 
1 1 1   -9    4   10 o   90.305   7.3788  668.239  105.354  763.434  146.171  565.320  151.986   95.665   9.7142   81.181   12.108 14.48419 15.52320 
1 1 1   -9    4   11 o   73.143   7.0665  439.967   81.414  440.777   92.560  437.200  171.124   72.870   8.1008   69.087   15.864 3.782341 17.81253 
1 1 1   -9    4   12 o  100.935   9.6125  856.841  152.885  856.841  152.885   0.0000   0.0000  100.935   9.6125  ?   ?  0.000000 9.612496 
1 1 1   -9    4   13 o   57.018   7.4938  271.309   66.502  285.343   73.944  211.934  152.098   58.258   8.1832   48.478   16.469 9.780350 18.39046 
1 1 1   -9    4   14 o  118.013   14.157  1253.56  261.161   0.0000   0.0000  1253.56  261.161  ?   ?   118.013   14.157 0.000000 14.15683 
1 1 1   -9    4   15 o   85.341   8.0297  609.658  108.015  637.916  128.697  542.314  198.678   86.530   9.4799   74.642   17.060 11.88776 19.51699 
1 1 1   -9    4   16 o   80.640   8.0737  546.363  102.452  550.199  117.674  534.347  208.268   80.237   9.3713   72.937   18.010 7.300713 20.30205 
1 1 1   -9    4   17 o   37.081   10.443  121.987   64.397  128.851   69.458   79.969  171.848   38.019   10.894   38.881   16.342 -0.8620872 19.64046 
1 1 1   -9    4   18 o   65.697   10.077  382.570  102.229  382.570  102.229   0.0000   0.0000   65.697   10.077  ?   ?  0.000000 10.07747 
1 1 1   -9    4   19 f   64.089   9.4692  365.672   93.883  406.796  112.229  269.815  171.344   66.544   10.955   49.244   17.439 17.30006 20.59416 
1 1 1   -9    4   20 o   35.136   14.292  109.828  125.654   0.0000   0.0000  109.828  125.654  ?   ?    35.136   14.292 0.000000 14.29179 
1 1 1   -9    5    1 o   81.259   5.1660  530.936   66.609  836.003  128.355  418.503   77.923  101.566   7.9876   71.848   6.8838 29.71812 10.54460 
1 1 1   -9    5    2 o  238.369   12.886  4667.36  488.094  4751.65  717.475  4594.75  665.940  236.408   19.193  233.291   18.037 3.116867 26.33808 
1 1 1   -9    5    3 o   92.737   5.6652  692.218   83.397  626.700   92.983  961.710  188.581   88.062   6.6694  108.138   11.090 -20.07650 12.94118 
1 1 1   -9    5    4 o   64.528   4.8172  335.363   49.223  380.474   70.866  293.310   68.423   68.486   6.5680   59.913   7.3117 8.572975 9.828541 
1 1 1   -9    5    5 o  198.978   10.977  3247.56  347.029  3247.56  347.029   0.0000   0.0000  198.978   10.977  ?   ?  0.000000 10.97686 
1 1 1   -9    5    6 o   76.580   6.0343  474.721   73.109  474.721   73.109   0.0000   0.0000   76.580   6.0343  ?   ?  0.000000 6.034262 
1 1 1   -9    5    7 o  132.645   6.4336  1419.73  136.115  1439.25  169.640  1384.44  228.068  132.890   8.0412  129.042   11.192 3.848709 13.78083 
1 1 1   -9    5    8 f  100.242   5.4540  811.557   86.874  768.158   95.263  1025.93  211.725   97.345   6.1673  110.145   12.259 -12.80005 13.72333 
1 1 1   -9    5    9 f  106.777   5.9844  924.549  101.512  978.243  125.106  821.071  173.677  109.443   7.2071   98.556   11.250 10.88742 13.36042 
1 1 1   -9    5   10 o   75.297   6.9542  465.483   82.576  441.671   92.311  560.849  184.739   72.970   8.0661   78.904   15.230 -5.934250 17.23454 
1 1 1   -9    5   11 o   39.306   8.3981  132.022   51.053  132.022   51.053   0.0000   0.0000   39.306   8.3981  ?   ?  0.000000 8.398059 
1 1 1   -9    5   12 o   50.683   7.8799  216.181   61.633  221.933   65.476  171.449  182.584   51.228   8.2970   46.328   17.714 4.899105 19.56113 
1 1 1   -9    5   13 f  124.627   8.8185  1299.92  174.164  1294.20  216.260  1310.46  293.794  122.635   11.179  119.239   15.839 3.395592 19.38690 
1 1 1   -9    5   14 o   36.688   9.6771  117.795   57.443  117.795   57.443   0.0000   0.0000   36.688   9.6771  ?   ?  0.000000 9.677057 
1 1 1   -9    5   15 o   74.035   8.1573  461.667   94.729  460.857  105.123  465.165  218.491   73.470   9.1704   66.819   19.373 6.650879 21.43364 
1 1 1   -9    5   16 o   37.061   16.355   18.234  189.152   0.0000   0.0000   18.234  189.152  ?   ?    37.061   16.355 0.000000 16.35496 
1 1 1   -9    5   17 o   58.062   9.6028  294.993   85.824  328.672   95.604  155.191  194.783   61.036   10.179   43.799   17.802 17.23748 20.50679 
1 1 1   -9    5   18 o   27.496   10.678   51.640   67.085   65.491   73.794 -14.3078  161.022   29.588   11.274   31.991   14.524 -2.402962 18.38577 
1 1 1   -9    5   19 o   35.500   11.875  118.793   79.055  190.147   90.754 -105.6825  160.967   43.912   12.408   27.873   13.256 16.03900 18.15741 
1 1 1   -9    5   20 o   68.048   9.2357  426.568   97.652  1032.44  233.658  298.350  107.490   95.261   15.941   53.465   12.779 41.79565 20.43078 
1 1 1   -9    6    1 o  221.254   9.5496  3973.28  337.012  4450.54  506.761  3594.83  451.265  231.632   13.779  208.166   13.667 23.46597 19.40711 
1 1 1   -9    6    2 o  187.620   7.9164  2843.04  236.904  3706.84  451.680  2515.24  278.248  211.356   13.468  175.560   9.9778 35.79575 16.76176 
1 1 1   -9    6    3 o  182.153   10.186  2713.73  294.762  2458.34  322.324  4018.37  728.503  172.617   11.777  212.999   21.748 -40.38191 24.73226 
1 1 1   -9    6    4 o  208.456   11.313  3581.18  374.728  3267.21  409.234  5210.96  932.390  198.042   13.028  237.762   24.958 -39.72049 28.15398 
1 1 1   -9    6    5 o  178.632   8.1585  2590.39  232.454  2470.46  256.247  3147.71  552.388  173.771   9.2787  189.468   18.515 -15.69727 20.71005 
1 1 1   -9    6    6 o  146.574   6.6190  1736.11  154.744  1639.60  163.318  2583.53  483.948  142.088   7.2301  171.115   18.001 -29.02750 19.39909 
1 1 1   -9    6    7 o  136.633   6.7901  1512.53  147.979  1523.56  179.753  1489.31  260.666  136.370   8.3035  132.656   12.466 3.714676 14.97801 
1 1 1   -9    6    8 o   89.630   8.1670  662.492  115.476  749.776  166.973  582.473  159.873   94.020   11.365   82.160   12.602 11.86079 16.96961 
1 1 1   -9    6    9 o   58.126   11.509  293.879  102.925  293.879  102.925   0.0000   0.0000   58.126   11.509  ?   ?  0.000000 11.50876 
1 1 1   -9    6   10 o  149.631   8.8291  1860.90  209.787  1860.90  209.787   0.0000   0.0000  149.631   8.8291  ?   ?  0.000000 8.829136 
1 1 1   -9    6   11 o   74.136   7.7792  457.164   90.617  435.981   99.431  561.011  220.152   71.951   8.8506   75.932   18.376 -3.980537 20.39607 
1 1 1   -9    6   12 o  130.729   9.5307  1440.72  197.361  1494.19  253.498  1358.43  314.480  130.866   12.288  120.443   16.830 10.42332 20.83842 
1 1 1   -9    6   13 o   65.551   8.7057  364.394   88.771  383.384   94.846  230.225  252.106   67.084   9.0988   51.375   20.471 15.70916 22.40160 
1 1 1   -9    6   14 o   23.638   9.2616   31.193   50.813   33.176   51.988 -11.1698  240.287   24.051   9.3833   39.544   17.868 -15.49378 20.18153 
1 1 1   -9    6   15 o   36.294   10.569  116.237   64.904  117.064   67.273  105.113  246.758   36.420   10.803   44.429   19.154 -8.008823 21.99084 
1 1 1   -9    6   16 o   86.909   9.5654  650.663  130.403  745.143  157.851  447.606  231.413   92.032   10.969   63.835   20.247 28.19758 23.02713 
1 1 1   -9    6   17 o   68.594   10.535  422.161  111.573  422.161  111.573   0.0000   0.0000   68.594   10.535  ?   ?  0.000000 10.53471 
1 1 1   -9    6   18 o   33.434   11.651  100.371   76.273  139.176   91.512   12.080  138.037   38.131   12.776   30.953   13.798 7.178314 18.80436 
1 1 1   -9    6   19 o   28.967   12.668   33.680  111.180   0.0000   0.0000   33.680  111.180  ?   ?    28.967   12.668 0.000000 12.66799 
1 1 1   -9    7    1 o  199.196   16.166  3390.78  509.182  3390.78  509.182   0.0000   0.0000  199.196   16.166  ?   ?  0.000000 16.16550 
1 1 1   -9    7    2 o   96.669   5.5777  753.829   85.636  1230.41  183.917  621.901   96.766  122.418   9.4933   87.474   6.9940 34.94467 11.79147 
1 1 1   -9    7    3 o  127.238   7.3424  1314.94  148.378  1200.84  153.653  2891.64  571.192  121.373   7.9814  179.509   20.307 -58.13553 21.81875 
1 1 1   -9    7    4 f   66.611   4.9705  358.467   52.429  305.814   62.011  490.453   98.179   61.210   6.4486   77.255   8.0873 -16.04547 10.34355 
1 1 1   -9    7    5 o   15.297   6.2722   6.4914   24.446  -0.5713   24.868  209.414  133.298   14.345   6.1303   49.144   15.336 -34.79898 16.51577 
1 1 1   -9    7    6 o   81.385   6.9174  541.322   88.944  541.322   88.944   0.0000   0.0000   81.385   6.9174  ?   ?  0.000000 6.917366 
1 1 1   -9    7    7 o  125.441   7.0964  1285.30  141.404  1323.22  177.091  1218.60  234.882  126.472   8.8343  119.207   12.541 7.264832 15.34044 
1 1 1   -9    7    8 o  113.901   6.9669  1061.82  125.962  1146.26  156.061  903.992  213.358  117.706   8.3670  101.562   13.506 16.14323 15.88735 
1 1 1   -9    7    9 o   39.993   7.7046  135.529   47.365  140.783   49.103   65.222  179.615   40.743   7.8406   39.739   16.705 1.003826 18.45376 
1 1 1   -9    7   10 o   95.637   7.0813  753.450  107.252  855.938  127.168  500.935  199.611  101.574   7.9117   72.131   17.523 29.44344 19.22648 
1 1 1   -9    7   11 o  102.862   18.112  1019.43  286.305   0.0000   0.0000  1019.43  286.305  ?   ?   102.862   18.112 0.000000 18.11202 
1 1 1   -9    7   12 o   39.787   11.799  140.725   80.256  143.484   84.306  114.056  262.106   40.152   12.136   46.098   19.806 -5.946346 23.22857 
1 1 1   -9    7   13 o   39.790   11.206  141.395   74.146  149.256   77.052   43.045  272.530   40.806   11.399   43.406   19.365 -2.599804 22.47142 
1 1 1   -9    7   14 o   80.294   9.8339  555.906  123.310  607.674  136.462  325.502  287.888   83.592   10.464   55.993   22.012 27.59919 24.37276 
1 1 1   -9    7   15 o   59.786   22.154  404.032  280.668   0.0000   0.0000  404.032  280.668  ?   ?    59.786   22.154 0.000000 22.15438 
1 1 1   -9    7   16 o   89.386   10.534  709.617  147.308  709.617  147.308   0.0000   0.0000   89.386   10.534  ?   ?  0.000000 10.53443 
1 1 1   -9    7   17 o   25.641   10.330   37.375   64.961   59.247   76.826 -17.4864  121.673   29.038   11.385   28.080   12.699 0.9575272 17.05507 
1 1 1   -9    7   18 o   26.296   10.532   45.492   67.085   34.363   81.219   69.385  119.004   26.670   11.224   32.229   13.576 -5.559488 17.61434 
1 1 1   -9    8    1 o  138.854   6.5618  1559.42  145.329  2002.15  262.672  1364.12  174.464  155.237   10.673  128.989   8.5279 26.24788 13.66182 
1 1 1   -9    8    2 o  129.453   7.7352  1368.31  158.986  1471.43  250.843  1299.08  205.543  132.140   12.033  124.955   10.408 7.184586 15.90969 
1 1 1   -9    8    3 o   98.447   8.1449  796.427  126.747  916.999  172.147  653.687  187.305  104.730   10.445   86.636   14.035 18.09431 17.49466 
1 1 1   -9    8    4 o   77.550   6.5053  490.711   79.723  495.597   90.124  473.132  170.951   77.696   7.3601   72.724   15.226 4.971512 16.91147 
1 1 1   -9    8    5 o   47.996   7.8261  192.925   57.848  218.180   63.001   57.207  146.045   51.058   7.9987   36.990   15.267 14.06762 17.23587 
1 1 1   -9    8    6 o   34.156   7.7413   99.227   41.200   95.343   42.528  158.524  166.156   33.431   8.0678   45.209   16.988 -11.77761 18.80622 
1 1 1   -9    8    7 o   79.744   6.0716  519.324   76.646  482.654   80.048  923.502  265.755   76.694   6.6082   99.486   17.380 -22.79218 18.59400 
1 1 1   -9    8    8 o   87.342   6.0404  623.184   83.633  577.487   86.331  1320.22  337.170   83.905   6.5016  117.439   18.621 -33.53393 19.72365 
1 1 1   -9    8    9 o   46.922   8.3059  187.289   59.888  192.342   62.885  138.038  196.330   47.457   8.6253   44.610   17.964 2.847702 19.92740 
1 1 1   -9    8   10 f   25.399   8.8761   49.101   44.284   54.119   45.218 -68.6367  219.036   26.273   8.9797   36.416   16.687 -10.14273 18.94956 
1 1 1   -9    8   11 o   49.460   8.4744  209.154   64.450  202.622   66.555  307.536  258.280   48.494   8.9337   55.563   21.111 -7.068851 22.92316 
1 1 1   -9    8   12 o   32.972   13.808   44.801  121.960   44.801  121.960   0.0000   0.0000   32.972   13.808  ?   ?  0.000000 13.80806 
1 1 1   -9    8   13 o   54.936   13.051  279.305  112.662  261.117  121.299  393.545  304.004   52.551   14.155   59.351   22.819 -6.800079 26.85231 
1 1 1   -9    8   14 o   56.362   22.033  343.549  287.086   0.0000   0.0000  343.549  287.086  ?   ?    56.362   22.033 0.000000 22.03327 
1 1 1   -9    8   15 o   65.958   12.223  402.081  123.853  402.081  123.853   0.0000   0.0000   65.958   12.223  ?   ?  0.000000 12.22266 
1 1 1   -9    8   16 o   38.400   11.379  138.380   74.656  184.213  100.662   82.351  111.297   43.288   13.297   33.628   13.531 9.660145 18.97127 
1 1 1   -9    8   17 o   36.020   11.477  124.046   74.296  243.883  104.074  -0.4965  106.098   49.085   13.063   26.972   12.055 22.11284 17.77533 
1 1 1   -9    8   18 o   34.482   11.018  118.067   68.435  179.904   96.434   55.329   97.134   40.794   13.084   28.977   12.238 11.81733 17.91547 
1 1 1   -9    9    1 o   22.851   6.9696   42.715   27.714   56.643   37.844   26.608   40.697   26.300   8.1656   21.698   8.3474 4.601557 11.67716 
1 1 1   -9    9    2 o   80.685   5.2075  527.434   66.659  524.601   91.074  530.702   97.828   79.895   7.2249   80.188   7.7452 -0.2928162 10.59185 
1 1 1   -9    9    3 o  153.840   9.7563  1976.47  238.160  1976.47  238.160   0.0000   0.0000  153.840   9.7563  ?   ?  0.000000 9.756330 
1 1 1   -9    9    4 o  126.473   6.2113  1299.51  125.299  1216.22  155.128  1455.83  212.524  121.353   8.0603  131.490   10.213 -10.13661 13.01082 
1 1 1   -9    9    5 o   71.387   7.2426  421.278   81.326  397.095   87.856  566.052  214.962   68.969   8.1434   76.970   17.855 -8.000725 19.62458 
1 1 1   -9    9    6 o   56.331   7.1448  263.878   62.752  256.595   65.851  335.826  206.984   55.369   7.6618   58.637   19.197 -3.267735 20.66993 
1 1 1   -9    9    7 f   79.279   6.4133  516.228   80.402  480.589   84.083  896.675  274.723   76.268   6.9897   95.990   18.615 -19.72218 19.88417 
1 1 1   -9    9    8 o  134.357   7.6299  1494.28  162.836  1513.10  191.646  1445.41  308.803  134.252   9.0019  124.979   15.847 9.273048 18.22527 
1 1 1   -9    9    9 o   89.521   6.5616  659.747   93.039  622.485   97.698  1022.68  304.911   86.700   7.1279  100.781   19.674 -14.08105 20.92568 
1 1 1   -9    9   10 o  136.320   7.6064  1544.47  164.728  1507.33  181.157  1721.81  395.874  133.981   8.5214  130.464   19.632 3.516220 21.40173 
1 1 1   -9    9   11 o   36.858   9.7936  119.902   58.556  119.902   58.556   0.0000   0.0000   36.858   9.7936  ?   ?  0.000000 9.793630 
1 1 1   -9    9   12 o  108.534   8.2107  991.024  141.086  1095.68  161.042  645.476  292.618  113.593   8.9611   74.680   22.618 38.91285 24.32854 
1 1 1   -9    9   13 o   82.838   12.916  626.346  165.092  605.479  190.288  689.863  331.996   79.198   15.619   74.393   24.311 4.804893 28.89591 
1 1 1   -9    9   14 o   72.400   15.462  521.015  173.125  521.015  173.125   0.0000   0.0000   72.400   15.462  ?   ?  0.000000 15.46181 
1 1 1   -9    9   15 o   39.122   11.870  145.119   80.539  244.614  134.756   89.830  100.454   48.308   15.464   33.586   13.060 14.72188 20.24076 
1 1 1   -9    9   16 o   31.177   11.427   84.088   74.331  182.018  119.570   22.405   94.896   41.816   14.587   27.323   11.829 14.49296 18.78003 
1 1 1   -9    9   17 o   35.584   11.559  127.921   75.096  303.959  119.467   12.926   96.557   52.393   14.020   26.056   11.582 26.33746 18.18547 
1 1 1   -9   10    1 o   42.393   9.1175  154.791   59.819   38.298  206.573  165.454   62.497   40.278   17.445   43.825   9.2321 -3.546627 19.73690 
1 1 1   -9   10    2 o   95.763   5.8519  747.510   88.956  681.079  107.362  892.988  158.878   90.770   7.4822  102.785   9.8102 -12.01476 12.33785 
1 1 1   -9   10    3 o   75.017   5.3644  458.205   63.763  412.520   78.041  549.945  110.590   70.638   7.0196   80.944   8.7025 -10.30560 11.18067 
1 1 1   -9   10    4 o   38.565   7.9310  127.030   47.156  117.299   48.323  321.356  215.946   36.919   8.3958   57.187   19.622 -20.26815 21.34305 
1 1 1   -9   10    5 o  115.399   7.2053  1098.86  131.960  1071.26  147.166  1212.10  298.081  113.383   8.1926  113.230   17.032 0.1537933 18.90008 
1 1 1   -9   10    6 o   61.742   7.9041  320.178   76.052  351.080   81.984  129.502  203.648   64.599   8.1372   44.180   18.108 20.41955 19.85202 
1 1 1   -9   10    7 o   48.499   8.5830  201.380   63.967  220.980   66.770 -17.4620  223.109   50.877   8.5299   38.424   17.302 12.45321 19.29060 
1 1 1   -9   10    8 o   21.504   8.7094   19.282   46.436   22.202   47.276 -60.6699  247.379   21.999   8.8305   38.334   17.628 -16.33546 19.71582 
1 1 1   -9   10    9 o   36.945   9.7694  120.381   58.450  125.060   60.033   35.143  256.217   37.624   9.8778   42.005   18.756 -4.381210 21.19825 
1 1 1   -9   10   10 o   79.004   15.967  604.326  194.281  740.346  257.535  424.681  295.966   83.957   19.590   60.789   22.706 23.16798 29.98837 
1 1 1   -9   10   11 o   69.244   17.799  489.695  197.660  592.472  252.018  325.421  318.615   73.445   20.651   55.581   22.700 17.86406 30.68761 
1 1 1   -9   10   12 o   58.074   9.7820  295.610   87.389  295.610   87.389   0.0000   0.0000   58.074   9.7820  ?   ?  0.000000 9.781969 
1 1 1   -9   10   13 o   74.880   14.872  552.291  171.367  1290.95  341.975  304.609  198.025  106.460   20.885   52.428   18.728 54.03211 28.05216 
1 1 1   -9   10   14 o   27.172   11.433   31.012   84.246   40.509  164.734   27.648   98.036   34.403   15.218   28.342   12.143 6.061020 19.46960 
1 1 1   -9   10   15 f   31.651   12.516   79.116   93.590   0.0000   0.0000   79.116   93.590  ?   ?    31.651   12.516 0.000000 12.51622 
1 1 1   -9   10   16 o   31.550   11.212   95.450   70.883  124.461  110.203   74.978   92.574   34.997   13.659   30.247   12.281 4.750338 18.36846 
1 1 1   -9   11    1 o   85.068   6.5985  596.091   88.831  528.262  106.438  751.773  161.252   79.193   8.5627   93.079   11.079 -13.88528 14.00243 
1 1 1   -9   11    2 o   43.831   6.1232  159.626   41.639  137.645   52.015  198.846   69.479   39.976   8.4233   47.886   9.4321 -7.909946 12.64587 
1 1 1   -9   11    3 o   47.808   6.0382  189.242   45.017  172.033   57.404  216.730   72.550   44.826   8.3355   50.026   9.4385 -5.200001 12.59232 
1 1 1   -9   11    4 o   55.356   20.814  304.366  249.498  304.366  249.498   0.0000   0.0000   55.356   20.814  ?   ?  0.000000 20.81353 
1 1 1   -9   11    5 o  151.060   12.174  2009.09  290.838  1962.44  409.122  2056.74  413.529  140.914   18.662  144.764   18.319 -3.850876 26.15056 
1 1 1   -9   11    6 o   64.739   22.299  472.970  279.005  472.970  279.005   0.0000   0.0000   64.739   22.299  ?   ?  0.000000 22.29892 
1 1 1   -9   11    7 o   59.431   21.884  390.944  273.060  390.944  273.060   0.0000   0.0000   59.431   21.884  ?   ?  0.000000 21.88393 
1 1 1   -9   11    8 o   76.955   9.5823  511.297  115.070  511.297  115.070   0.0000   0.0000   76.955   9.5823  ?   ?  0.000000 9.582296 
1 1 1   -9   11    9 o   80.635   9.3525  559.496  118.054  559.496  118.054   0.0000   0.0000   80.635   9.3525  ?   ?  0.000000 9.352519 
1 1 1   -9   11   10 o   32.444   10.643   90.205   63.610   79.142   64.979  344.444  311.508   31.035   10.757   55.957   22.595 -24.92267 25.02477 
1 1 1   -9   11   11 o   34.807   10.925  107.732   67.538  118.849   69.499 -80.9365  286.314   36.344   11.026   38.861   18.236 -2.517448 21.31018 
1 1 1   -9   11   12 f   31.621   14.240  -4.4354  151.173   0.0000   0.0000  -4.4354  151.173  ?   ?    31.621   14.240 0.000000 14.24034 
1 1 1   -9   11   13 o   41.339   10.138  158.283   66.335  261.849   93.990   55.500   93.634   52.520   11.535   29.945   12.276 22.57457 16.84570 
1 1 1   -9   11   14 o   28.338   11.545   52.937   82.166 -60.8568  191.182   78.717   90.999   31.112   14.693   31.277   12.350 -0.1643047 19.19385 
1 1 1   -9   11   15 o   36.126   11.652  133.946   76.404  175.108  120.263  106.089   98.936   39.093   14.499   33.038   12.929 6.054531 19.42638 
1 1 1   -9   12    1 o   52.580   6.2660  229.474   51.516  177.409   60.331  369.611   98.979   45.329   8.6603   65.334   9.8005 -20.00476 13.07860 
1 1 1   -9   12    2 o   54.787   6.2033  248.815   53.254  222.080   65.420  301.329   91.687   50.955   8.3377   58.674   10.165 -7.719307 13.14723 
1 1 1   -9   12    3 o   76.300   6.3665  481.042   76.772  410.773   87.761  710.100  158.451   69.746   8.0359   89.741   11.322 -19.99580 13.88365 
1 1 1   -9   12    4 o   31.046   9.5174   83.055   51.598   80.484   52.603  148.443  265.252   30.675   9.6440   46.673   19.985 -15.99855 22.19059 
1 1 1   -9   12    5 f   30.951   9.6877   82.304   53.147   81.618   54.222   99.098  268.237   30.883   9.8009   44.596   19.585 -13.71261 21.90080 
1 1 1   -9   12    6 o   85.937   8.0207  623.496  108.670  627.174  116.412  598.569  303.033   85.832   8.6197   70.069   23.242 15.76247 24.78933 
1 1 1   -9   12    7 o   63.414   8.9086  346.341   87.621  349.750   91.501  308.674  304.147   63.524   9.3067   54.087   22.144 9.436272 24.02047 
1 1 1   -9   12    8 o  113.136   8.5207  1085.57  152.632  1106.17  169.392  996.667  351.926  113.447   9.4471   90.925   23.938 22.52203 25.73450 
1 1 1   -9   12    9 o   61.569   9.7389  332.585   92.458  358.273   96.502   45.224  322.769   63.922   9.7756   44.255   20.271 19.66699 22.50484 
1 1 1   -9   12   10 o   56.678   10.160  288.199   88.472  356.473   94.968 -160.2309  243.388   63.463   9.6891   33.519   16.040 29.94359 18.73938 
1 1 1   -9   12   11 o   37.494   11.535  132.520   75.719  246.077   95.290 -62.0031  124.717   50.696   11.975   26.239   12.222 24.45640 17.11069 
1 1 1   -9   12   12 o   32.288   10.449   95.679   61.400  176.281   79.859 -20.8520   96.023   42.701   11.478   24.743   11.226 17.95887 16.05530 
1 1 1   -9   12   13 f   31.979   10.149   96.456   58.145  122.504   74.593   56.117   92.825   35.291   11.523   29.133   12.110 6.158541 16.71629 
1 1 1   -9   12   14 o   33.638   10.211  111.625   59.587  169.511   75.973   19.096   96.053   40.606   11.311   26.103   11.580 14.50284 16.18727 
1 1 1   -9   13    1 o   38.103   7.5160  124.822   44.056   98.516   54.009  177.136   76.163   33.433   9.6141   44.238   10.872 -10.80465 14.51282 
1 1 1   -9   13    2 o   42.377   7.4521  153.537   48.532   99.662   56.819  298.871   93.322   33.607   9.9183   57.981   10.477 -24.37382 14.42677 
1 1 1   -9   13    3 o   88.087   6.6739  645.018   93.073  569.710  110.140  833.111  174.064   81.684   8.5819   96.541   11.532 -14.85706 14.37501 
1 1 1   -9   13    4 o   67.455   9.2727  394.458   97.129  435.412  102.983   64.637  292.252   70.878   9.3366   43.770   19.748 27.10769 21.84353 
1 1 1   -9   13    5 o   47.442   9.8231  199.769   71.886  206.975   73.984   78.059  304.057   48.256   9.9428   44.678   20.151 3.577797 22.47073 
1 1 1   -9   13    6 o   37.022   10.768  123.367   67.405  132.916   68.956 -81.7820  319.615   38.343   10.809   40.714   19.157 -2.370647 21.99594 
1 1 1   -9   13    7 o   47.275   10.225  200.730   74.856  188.359   76.702  448.500  343.255   45.532   10.736   59.043   23.761 -13.51139 26.07414 
1 1 1   -9   13    8 o   75.073   9.4201  494.503  110.316  494.503  110.316   0.0000   0.0000   75.073   9.4201  ?   ?  0.000000 9.420143 
1 1 1   -9   13    9 o   62.264   9.7513  348.196   93.664  417.984  108.521  144.378  185.458   67.853   10.355   40.774   17.047 27.07851 19.94589 
1 1 1   -9   13   10 o   52.286   10.457  254.033   84.160  426.876  118.666   79.116  119.377   67.248   11.475   33.350   13.787 33.89750 17.93785 
1 1 1   -9   13   11 o   30.189   10.388   82.209   60.541  103.001   73.739   39.208  106.043   33.134   11.461   29.203   12.573 3.931843 17.01285 
1 1 1   -9   13   12 o   43.662   9.9963  184.325   68.115  291.235   92.644   58.532  100.493   54.191   11.092   29.301   12.416 24.88985 16.64869 
1 1 1   -9   14    1 o   54.746   6.8666  252.395   58.641  226.813   74.293  294.675   95.508   50.654   9.5454   57.149   10.875 -6.494411 14.47004 
1 1 1   -9   14    2 o   96.842   6.6730  780.684  102.445  695.391  120.045  1009.29  196.529   90.253   8.4369  105.676   11.865 -15.42350 14.55851 
1 1 1   -9   14    3 o   63.562   6.6362  338.067   66.288  266.624   78.163  521.071  125.098   55.187   9.2038   76.631   10.512 -21.44358 13.97172 
1 1 1   -9   14    4 o   47.504   9.9315  202.030   72.829  204.329   74.600  155.353  336.173   47.687   10.121   47.353   21.289 0.3342361 23.57216 
1 1 1   -9   14    5 o   54.050   9.5067  259.064   78.966  257.688   81.237  282.660  336.357   53.716   9.8443   50.934   22.160 2.782307 24.24797 
1 1 1   -9   14    6 f   83.015   9.8172  613.047  127.474  675.131  138.887  281.197  321.101   86.781   10.231   49.386   21.565 37.39487 23.86880 
1 1 1   -9   14    7 o   58.640   9.6632  310.474   87.232  310.474   87.232   0.0000   0.0000   58.640   9.6632  ?   ?  0.000000 9.663162 
1 1 1   -9   14    8 o   27.261   10.299   57.609   61.258   55.952   65.489   69.206  173.251   27.414   10.577   35.528   15.667 -8.114321 18.90295 
1 1 1   -9   14    9 o   45.951   10.648  201.832   76.517  230.307   89.650  125.437  146.842   48.325   11.746   36.976   15.289 11.34967 19.27989 
1 1 1   -9   14   10 o   27.282   10.199   63.495   59.740   86.807   70.277   2.7648  113.428   30.527   11.123   26.974   12.224 3.553303 16.52708 
1 1 1   -9   14   11 o   38.665   10.566  151.223   67.016  255.415   90.967   27.559   99.104   49.511   11.704   26.680   11.803 22.83055 16.62192 
1 1 1   -9   15    1 o   54.495   10.596  271.366   88.785  192.180  314.310  278.232   92.555   46.490   20.765   54.975   10.940 -8.484615 23.47085 
1 1 1   -9   15    2 o   40.188   11.812  153.690   80.734 -162.7510  280.097  182.362   84.312   34.969   16.855   43.703   11.813 -8.733837 20.58290 
1 1 1   -9   15    3 o   42.642   17.171  183.460  179.385  162.670  215.090  230.957  325.110   42.178   18.027   46.543   20.929 -4.364906 27.62251 
1 1 1   -9   15    4 o   44.528   10.396  185.454   72.496  188.621   74.720  134.623  299.350   44.779   10.622   42.432   19.467 2.346901 22.17657 
1 1 1   -9   15    5 f   48.932   20.298  327.128  260.027   0.0000   0.0000  327.128  260.027  ?   ?    48.932   20.298 0.000000 20.29830 
1 1 1   -9   15    6 o   52.197   10.534  257.421   84.680  257.421   84.680   0.0000   0.0000   52.197   10.534  ?   ?  0.000000 10.53424 
1 1 1   -9   15    7 o   27.577   12.252   15.337  107.891   6.1141  129.129   36.664  196.363   28.845   13.060   34.143   15.702 -5.297735 20.42333 
1 1 1   -9   15    8 o   38.661   13.700  166.982  105.766  182.262  156.226  154.053  143.708   38.937   15.898   37.128   15.214 1.808777 22.00452 
1 1 1   -9   15    9 o   32.055   13.623   95.196  121.586   95.196  121.586   0.0000   0.0000   32.055   13.623  ?   ?  0.000000 13.62309 
1 1 1   -9   16    1 o   32.265   8.9223   95.808   47.458  111.405   60.534   70.933   76.450   34.293   10.265   29.565   11.422 4.728121 15.35702 
1 1 1   -9   16    2 o   61.637   9.2652  346.549   88.269  346.549   88.269   0.0000   0.0000   61.637   9.2652  ?   ?  0.000000 9.265161 
1 1 1   -9   16    3 o   37.336   10.177  133.750   62.263  147.845   64.093 -102.5933  262.451   39.282   10.155   33.191   16.076 6.091267 19.01435 
1 1 1   -9   16    4 o   20.873   8.9248   11.599   52.761   15.075   54.094 -56.3369  239.145   21.405   9.0916   32.843   15.765 -11.43778 18.19838 
1 1 1   -9   16    5 o   39.658   10.746  157.672   69.661  157.672   69.661   0.0000   0.0000   39.658   10.746  ?   ?  0.000000 10.74552 
1 1 1   -9   16    6 f   26.330   9.9133   60.880   56.636   45.144   63.306  123.974  126.764   24.996   10.153   34.040   14.151 -9.043854 17.41663 
1 1 1   -9   17    1 o   23.050   9.7580   26.632   61.982   29.591   67.460   10.601  157.018   23.885   10.149   29.342   13.682 -5.457277 17.03564 
1 1 1   -9   17    2 o   33.256   10.970  115.392   67.541  128.933   78.924   78.343  130.553   34.483   11.861   30.914   13.618 3.569639 18.05890 
1 1 1   -9   17    3 o   32.743   10.771  111.948   65.128  144.297   82.751   59.296  105.571   35.906   12.148   28.509   12.409 7.397120 17.36565 
1 1 1   -8  -17    1 o   35.983   11.915  124.227   79.644 -26.8921  133.962  206.846   99.051   28.283   12.993   45.151   13.030 -16.86849 18.40132 
1 1 1   -8  -17    3 o   33.667   10.997  105.251   67.931   94.220  137.027  108.845   78.219   35.269   14.691   34.232   11.806 1.036617 18.84720 
1 1 1   -8  -17    4 o   29.150   10.634   70.996   64.258   18.551  133.845   86.705   73.252   30.620   13.623   31.485   11.374 -0.8642502 17.74654 
1 1 1   -8  -17    5 o   26.422   10.396   47.722   64.259  118.283  141.509   29.392   72.123   37.013   15.123   25.449   10.635 11.56393 18.48820 
1 1 1   -8  -17    6 o   47.085   11.836  216.550   88.792  -1.2080  139.639  364.361  115.046   29.956   13.570   61.191   12.215 -31.23529 18.25816 
1 1 1   -8  -17    7 o   42.363   11.969  177.576   84.451 -44.6793  137.050  313.633  107.229   27.676   12.864   56.444   12.261 -28.76808 17.77158 
1 1 1   -8  -17    8 o   42.087   11.323  173.152   77.679   69.068  125.309  238.111   98.994   32.495   13.821   48.448   12.668 -15.95284 18.74771 
1 1 1   -8  -17    9 o   48.460   11.339  229.357   86.091   53.475  115.237  451.508  129.511   30.705   13.161   67.350   12.517 -36.64539 18.16255 
1 1 1   -8  -16    1 o   36.099   11.180  117.892   70.994   39.842  142.296  143.759   81.918   33.623   14.520   39.420   11.974 -5.796608 18.82048 
1 1 1   -8  -16    2 o   25.654   10.402   33.039   66.314   65.133  162.333   26.610   72.652   36.556   15.643   25.837   10.725 10.71873 18.96664 
1 1 1   -8  -16    3 o   49.841   10.972  226.168   84.861  131.941  158.813  263.825  100.396   40.481   16.208   53.282   12.090 -12.80006 20.22054 
1 1 1   -8  -16    4 o   35.573   11.166  113.591   70.551   56.304  167.363  125.971   77.802   36.444   15.743   37.244   11.732 -0.8001289 19.63347 
1 1 1   -8  -16    5 o   43.801   11.246  176.606   78.975   24.291  181.113  212.368   87.758   35.755   15.880   47.908   11.607 -12.15284 19.66935 
1 1 1   -8  -16    6 o   47.876   9.8861  205.151   72.993  174.620  201.718  209.751   78.299   44.359   18.083   48.113   10.498 -3.753407 20.90946 
1 1 1   -8  -16    7 o   41.158   10.822  155.667   71.987  214.129  226.339  149.087   75.929   46.805   19.126   40.125   11.354 6.680439 22.24199 
1 1 1   -8  -16    8 o   45.637   10.698  191.271   76.518   7.5929  244.911  211.140   80.550   38.396   17.613   47.951   10.792 -9.554920 20.65639 
1 1 1   -8  -16    9 o   33.282   9.3192   99.571   51.435  139.073   85.404   77.089   64.431   38.446   12.311   30.278   10.697 8.167343 16.30890 
1 1 1   -8  -16   10 o   19.963   8.4851   7.8098   47.177   44.792   76.466 -14.9205   59.947   27.519   11.166   20.170   9.0346 7.349442 14.36289 
1 1 1   -8  -16   11 o   49.895   7.5713  217.214   58.363  252.774   95.523  196.033   73.723   50.886   11.970   45.729   10.349 5.157074 15.82322 
1 1 1   -8  -16   12 o   22.045   8.9564   25.977   49.274   72.690   71.501 -16.2732   67.999   29.421   11.124   21.065   9.5127 8.355873 14.63704 
1 1 1   -8  -15    1 o   34.042   11.884   95.635   79.370   0.0000   0.0000   95.635   79.370  ?   ?    34.042   11.884 0.000000 11.88381 
1 1 1   -8  -15    2 o   26.322   10.980   22.249   76.693   12.308  392.208   22.644   78.202   47.936   22.099   26.555   11.083 21.38137 24.72261 
1 1 1   -8  -15    3 o   50.282   23.135   50.557  426.950   0.0000   0.0000   50.557  426.950  ?   ?    50.282   23.135 0.000000 23.13500 
1 1 1   -8  -15    4 o   49.812   23.133   10.723  441.539   0.0000   0.0000   10.723  441.539  ?   ?    49.812   23.133 0.000000 23.13277 
1 1 1   -8  -15    5 o   36.469   11.963  115.126   80.361   0.0000   0.0000  115.126   80.361  ?   ?    36.469   11.963 0.000000 11.96291 
1 1 1   -8  -15    6 o   76.032   10.047  500.220  118.860  234.209  394.669  526.754  124.647   54.101   23.758   77.910   10.282 -23.80855 25.88777 
1 1 1   -8  -15    7 o  100.332   10.048  869.482  158.639  839.769  424.376  874.308  171.040   77.885   27.459   99.948   10.906 -22.06251 29.54563 
1 1 1   -8  -15    8 o   34.060   9.2598  102.127   51.627  104.268   77.100  100.386   69.512   34.772   11.726   34.017   11.125 0.7554665 16.16364 
1 1 1   -8  -15    9 o   62.124   7.1628  324.764   69.676  408.945  112.627  272.572   88.683   67.763   10.782   55.272   10.442 12.49044 15.00925 
1 1 1   -8  -15   10 o   56.995   7.5873  276.529   67.261  454.704  123.833  201.965   80.108   70.910   11.330   47.053   10.889 23.85632 15.71469 
1 1 1   -8  -15   11 o   48.930   10.903  219.453   82.911  310.788  103.411   55.077  138.729   58.038   11.577   34.079   14.519 23.95932 18.56955 
1 1 1   -8  -15   12 o   29.621   10.847   70.504   66.958   86.822   77.369   21.811  133.649   32.142   11.677   31.448   13.818 0.6944485 18.09074 
1 1 1   -8  -15   13 o   23.448   9.9435   16.383   64.537   44.460   73.826 -74.5956  132.894   27.164   10.989   26.464   12.420 0.7002316 16.58346 
1 1 1   -8  -15   14 o   42.425   8.3873  162.165   54.745  161.797   79.513  162.498   75.486   40.454   11.675   40.791   11.241 -0.3369484 16.20691 
1 1 1   -8  -14    1 o   71.516   10.104  438.253  112.045  322.088  447.150  446.035  115.738   60.479   25.924   72.027   10.373 -11.54809 27.92242 
1 1 1   -8  -14    2 o  146.056   11.106  1828.48  256.800  1618.57  519.249  1896.45  295.463  117.154   28.140  147.208   12.708 -30.05341 30.87676 
1 1 1   -8  -14    3 o   70.786   9.3431  425.556  102.911  762.865  470.464  408.605  105.465   77.408   28.683   69.116   9.8450 8.292007 30.32588 
1 1 1   -8  -14    4 o   64.147   9.9654  353.552   98.652  155.678  409.839  365.722  101.641   54.054   23.953   65.200   10.100 -11.14647 25.99524 
1 1 1   -8  -14    5 o   40.638   11.170  145.910   74.641   96.740  411.242  147.585   75.901   52.281   23.521   40.851   11.278 11.42995 26.08529 
1 1 1   -8  -14    6 o   80.582   9.4864  551.363  119.595  656.857  443.385  543.085  124.198   72.901   27.669   79.712   9.9877 -6.811165 29.41634 
1 1 1   -8  -14    7 o   86.397   9.8848  636.556  133.767  381.676  429.957  663.870  140.752   61.651   25.878   88.065   10.210 -26.41396 27.81892 
1 1 1   -8  -14    8 o   43.959   8.3205  165.295   56.203  172.146   83.745  159.680   75.811   43.859   11.739   42.401   11.085 1.457561 16.14561 
1 1 1   -8  -14    9 o   27.006   9.2978   57.245   48.504   89.048   76.576   35.936   62.682   33.262   11.669   25.865   10.238 7.396736 15.52408 
1 1 1   -8  -14   10 o   26.168   9.0709   53.394   46.204   46.543   69.121   58.927   62.121   27.724   10.819   28.417   10.442 -0.6938019 15.03585 
1 1 1   -8  -14   11 o   37.742   8.5615  124.222   50.356  135.276   75.117  115.200   67.862   38.780   11.392   36.047   10.887 2.732910 15.75777 
1 1 1   -8  -14   12 o   29.699   9.2924   75.992   48.904  137.544   77.923   35.995   62.814   38.821   11.653   25.585   10.211 13.23670 15.49315 
1 1 1   -8  -14   13 o   61.452   6.8303  317.852   65.816  430.389  117.493  266.392   79.451   68.987   11.051   54.937   9.4052 14.04922 14.51134 
1 1 1   -8  -14   14 o   33.248   9.1254   99.149   49.861   87.016   74.608  108.943   67.028   32.024   11.489   34.593   10.888 -2.568996 15.82890 
1 1 1   -8  -14   15 o   27.209   9.2321   63.218   47.792   97.408   72.427   36.849   63.605   32.839   11.358   25.283   10.210 7.555660 15.27245 
1 1 1   -8  -14   16 o   51.657   10.690  255.212   85.174  345.419  111.284  127.632  132.344   58.850   12.254   36.486   14.729 22.36367 19.15998 
1 1 1   -8  -13    1 o  112.362   11.099  1081.50  196.316  767.336  436.846  1161.01  219.756   79.707   27.877  115.731   12.083 -36.02436 30.38285 
1 1 1   -8  -13    2 o  103.133   9.1799  892.412  149.430  972.279  458.170  882.905  158.073   89.291   28.506  102.221   9.8157 -12.93090 30.14895 
1 1 1   -8  -13    3 o  117.564   10.412  1173.56  193.220  1182.02  459.462  1171.74  212.967  100.400   27.761  116.634   11.602 -16.23363 30.08749 
1 1 1   -8  -13    4 o  137.851   11.037  1623.07  240.639  1501.50  466.069  1667.25  280.990  116.992   25.680  138.080   12.908 -21.08810 28.74201 
1 1 1   -8  -13    5 o   35.541   10.648  108.860   65.109  434.924  383.743   99.196   66.067   64.483   25.393   34.215   10.814 30.26766 27.60025 
1 1 1   -8  -13    6 o   26.240   9.9752   43.730   57.688 -26.8840  392.501   45.289   58.321   48.492   22.264   26.506   10.041 21.98588 24.42320 
1 1 1   -8  -13    7 o   81.382   8.9463  557.905  114.212  598.569  394.409  554.183  119.325   71.545   26.307   80.875   9.4270 -9.330299 27.94550 
1 1 1   -8  -13    8 o   29.057   9.9873   66.741   55.954   78.335  362.310   66.458   56.633   49.802   22.266   29.071   10.045 20.73081 24.42668 
1 1 1   -8  -13    9 o   95.673   7.0720  755.497  107.154  870.360  180.249  692.717  133.258  100.089   11.500   90.447   9.3731 9.641815 14.83558 
1 1 1   -8  -13   10 o   34.670   8.5387  103.888   46.907   94.408   70.464  111.432   62.857   33.641   11.210   35.763   10.397 -2.121780 15.28961 
1 1 1   -8  -13   11 o   81.807   7.3548  555.687   94.942  664.656  174.021  509.505  113.288   86.151   13.075   77.369   9.3714 8.782494 16.08640 
1 1 1   -8  -13   12 o  121.159   8.3418  1229.43  160.223  1338.58  260.039  1162.64  203.425  121.832   13.614  115.668   11.165 6.164215 17.60705 
1 1 1   -8  -13   13 o   74.910   6.6167  465.325   78.245  503.490  125.502  441.057  100.075   75.750   10.684   71.814   8.9296 3.936447 13.92429 
1 1 1   -8  -13   14 o   65.714   6.9237  362.256   71.478  455.562  120.372  311.434   88.837   71.381   10.920   59.508   9.6931 11.87250 14.60118 
1 1 1   -8  -13   15 o   20.176   8.3732   13.211   44.274   7.1143   67.852   17.731   58.426   23.369   10.060   22.949   9.5793 0.4195309 13.89089 
1 1 1   -8  -13   16 o   57.556   7.3266  283.747   65.735  296.143   96.486  273.010   89.799   56.469   11.108   54.420   10.727 2.048180 15.44202 
1 1 1   -8  -13   17 o   43.975   11.957  192.053   86.081   0.0000   0.0000  192.053   86.081  ?   ?    43.975   11.957 0.000000 11.95738 
1 1 1   -8  -12    1 o  103.551   10.076  903.459  164.314  681.977  398.955  948.703  180.318   78.128   26.673  105.693   10.850 -27.56580 28.79524 
1 1 1   -8  -12    2 o   83.824   8.7038  585.858  114.675  562.231  384.114  588.170  120.154   72.219   26.051   83.809   9.1364 -11.59045 27.60707 
1 1 1   -8  -12    3 o   86.846   9.5539  633.881  130.154  484.595  363.594  655.821  139.391   68.350   25.238   88.094   10.103 -19.74429 27.18496 
1 1 1   -8  -12    4 o   92.626   8.1803  710.923  119.614  979.595  389.983  683.023  125.672   95.461   25.231   90.505   8.8176 4.956757 26.72729 
1 1 1   -8  -12    5 o  117.267   9.0614  1146.00  168.173  1159.26  388.862  1142.95  186.518  105.948   23.614  116.487   10.140 -10.53935 25.69918 
1 1 1   -8  -12    6 o   35.180   10.135  106.348   59.970  219.657  334.596  102.587   60.957   55.147   22.963   34.640   10.286 20.50766 25.16175 
1 1 1   -8  -12    7 o   54.218   8.6386  248.616   72.198  519.958  356.943  237.042   73.722   69.428   25.103   52.761   9.0883 16.66733 26.69717 
1 1 1   -8  -12    8 o   60.302   6.5725  299.889   62.192  343.691  100.484  272.692   79.180   63.201   10.324   56.636   9.0712 6.565186 13.74335 
1 1 1   -8  -12    9 o  173.178   7.5082  2466.32  207.395  2711.45  341.340  2322.87  261.120  176.972   12.166  165.972   9.9089 11.00041 15.69100 
1 1 1   -8  -12   10 o  111.844   6.1493  1022.16  109.279  1062.41  161.531  988.203  148.391  112.468   9.0820  108.714   8.6286 3.753792 12.52737 
1 1 1   -8  -12   11 o  123.829   7.3567  1266.72  144.648  1322.66  222.923  1226.04  190.102  123.599   11.437  120.070   10.018 3.529228 15.20423 
1 1 1   -8  -12   12 o   70.076   6.0327  403.192   66.772  465.456  105.678  361.816   86.146   74.033   9.1437   65.457   8.4482 8.575294 12.44911 
1 1 1   -8  -12   13 o   26.951   9.9108   51.720   55.978  220.145  383.466   48.053   56.585   54.439   23.673   26.547   9.9256 27.89237 25.66924 
1 1 1   -8  -12   14 o   52.253   9.5407  237.214   76.586  231.689  370.871  237.460   78.273   53.757   23.328   52.186   9.7624 1.570995 25.28847 
1 1 1   -8  -12   15 o   92.518   6.7328  711.112   98.674  770.448  152.441  668.324  129.451   93.858   10.355   88.068   9.3590 5.790062 13.95783 
1 1 1   -8  -12   16 o   73.525   6.6492  452.571   77.135  469.847  109.403  435.493  108.771   73.126   9.6126   70.103   10.012 3.022743 13.87962 
1 1 1   -8  -12   17 o   24.190   8.9584   43.056   45.878   20.528   64.287   66.436   65.492   23.924   10.022   28.968   10.708 -5.043877 14.66679 
1 1 1   -8  -12   18 o   64.195   6.9018  353.116   69.559  364.442  103.822  343.892   93.699   62.287   10.844   61.199   9.9400 1.087753 14.71049 
1 1 1   -8  -11    1 o   74.169   8.5700  457.974   99.517  492.643  340.343  454.733  104.065   69.686   24.588   73.732   9.0380 -4.046341 26.19669 
1 1 1   -8  -11    2 f   55.378   8.6392  257.748   73.819  529.307  338.919  244.223   75.634   71.841   24.584   53.712   9.1569 18.12936 26.23391 
1 1 1   -8  -11    3 o   74.882   9.3865  470.361  109.647  294.041  319.105  493.965  116.756   59.050   23.187   76.607   9.7783 -17.55730 25.16483 
1 1 1   -8  -11    4 o   43.059   19.896 -128.6074  320.626   0.0000   0.0000 -128.6074  320.626  ?   ?    43.059   19.896 0.000000 19.89638 
1 1 1   -8  -11    5 o   76.547   24.766  615.641  344.943   0.0000   0.0000  615.641  344.943  ?   ?    76.547   24.766 0.000000 24.76574 
1 1 1   -8  -11    6 o   50.136   21.714   94.626  320.079   0.0000   0.0000   94.626  320.079  ?   ?    50.136   21.714 0.000000 21.71430 
1 1 1   -8  -11    7 o   63.772   9.0142  342.302   89.136  349.646   92.713  252.581  324.034   64.358   9.3015   56.711   22.993 7.647663 24.80355 
1 1 1   -8  -11    8 o   45.218   10.023  176.928   70.390  169.255   72.298  316.560  308.414   44.109   10.439   59.190   22.921 -15.08109 25.18573 
1 1 1   -8  -11    9 o   46.213   9.5794  183.890   68.291  163.727   69.572  716.608  357.604   43.392   10.221   80.931   25.096 -37.53941 27.09778 
1 1 1   -8  -11   10 o   63.700   8.8587  342.336   87.570  323.714   90.281  638.566  360.075   61.674   9.4810   75.673   25.342 -13.99838 27.05779 
1 1 1   -8  -11   11 o   36.420   10.698  115.040   66.243  112.563   67.469  181.367  349.079   36.091   10.845   53.249   22.867 -17.15773 25.30869 
1 1 1   -8  -11   12 o   65.841   6.6557  357.971   68.938  483.730  125.257  303.324   82.568   74.758   10.819   59.729   8.9418 15.02880 14.03595 
1 1 1   -8  -11   13 o  115.979   7.6872  1116.11  141.400  1206.79  220.719  1052.99  184.151  117.509   11.942  110.771   10.550 6.738686 15.93485 
1 1 1   -8  -11   14 o   38.617   7.6882  127.307   45.691  137.402   68.711  119.303   61.178   39.423   10.668   36.882   10.102 2.540699 14.69193 
1 1 1   -8  -11   15 o   61.571   6.4262  313.733   62.180  349.762   95.731  287.441   81.780   63.649   9.7394   57.844   9.1697 5.805462 13.37683 
1 1 1   -8  -11   16 o   43.563   10.094  168.995   68.761 -26.7946  375.940  175.771   69.940   45.178   21.102   44.441   10.096 0.7364120 23.39267 
1 1 1   -8  -11   17 o  115.954   7.8727  1139.68  144.742  1022.53  170.676  1439.72  273.143  107.851   10.037  122.726   14.217 -14.87408 17.40282 
1 1 1   -8  -11   18 o   70.201   6.7913  416.159   75.093  490.204  120.956  369.721   95.789   73.495   10.627   64.400   9.6202 9.095306 14.33449 
1 1 1   -8  -11   19 o   46.286   8.1528  190.574   57.991  207.951   83.719  174.547   80.405   46.256   11.417   42.200   11.590 4.056511 16.26891 
1 1 1   -8  -10    1 o  112.144   10.482  1051.17  185.314   0.0000   0.0000  1051.17  185.314  ?   ?   112.144   10.482 0.000000 10.48165 
1 1 1   -8  -10    2 o   32.187   10.084   85.359   57.567 -80.0992  281.988   92.554   58.805   42.441   19.249   33.310   10.151 9.131493 21.76191 
1 1 1   -8  -10    3 o  150.792   9.2414  1875.52  221.198  1884.40  417.146  1872.05  260.898  144.283   18.556  149.624   11.009 -5.340942 21.57635 
1 1 1   -8  -10    4 o  139.873   7.5460  1597.06  167.729  2400.62  526.794  1506.41  176.937  160.217   21.130  135.542   8.2231 24.67500 22.67337 
1 1 1   -8  -10    5 o  156.892   9.3943  2034.48  234.008  1846.19  377.633  2151.85  298.152  144.109   16.741  159.791   11.781 -15.68184 20.47089 
1 1 1   -8  -10    6 o   36.136   9.7581  111.645   57.562 -54.5159  262.777  120.020   58.995   41.664   18.768   37.419   9.7766 4.244144 21.16161 
1 1 1   -8  -10    7 o   98.709   5.7805  790.221   90.612  934.688  152.538  711.446  112.640  106.131   9.0989   93.051   7.6573 13.07972 11.89221 
1 1 1   -8  -10    8 o  111.973   6.6424  1022.26  118.103  1074.91  186.887  987.263  152.389  113.036   10.485  109.124   8.8310 3.912033 13.70843 
1 1 1   -8  -10    9 o   57.089   5.7341  266.324   51.508  257.278   72.379  275.606   73.316   55.330   8.4710   57.376   8.2485 -2.046120 11.82353 
1 1 1   -8  -10   10 o   77.498   5.9963  489.941   73.544  604.368  128.952  434.779   89.533   84.687   9.7228   72.382   7.8825 12.30472 12.51668 
1 1 1   -8  -10   11 f   53.092   5.9095  231.382   49.194  251.947   75.322  216.084   64.964   54.488   8.9796   50.583   8.3429 3.905190 12.25717 
1 1 1   -8  -10   12 o   44.149   6.6944  162.474   45.662  166.585   68.777  159.234   61.062   43.730   10.069   42.979   9.1859 0.7511482 13.62928 
1 1 1   -8  -10   13 o   52.941   6.4530  231.987   53.363  267.924   85.291  208.872   68.406   55.682   9.9695   49.360   9.0211 6.321869 13.44516 
1 1 1   -8  -10   14 o  112.938   9.8310  1084.24  175.328  1095.03  193.837  1035.69  411.141  112.705   10.920   93.186   26.438 19.51971 28.60419 
1 1 1   -8  -10   15 o   78.640   6.6667  510.475   82.835  543.625  123.937  483.711  111.362   79.569   9.9853   75.260   9.4879 4.309586 13.77407 
1 1 1   -8  -10   16 o   78.258   6.5245  505.466   80.699  492.760  114.688  517.926  113.572   75.755   9.7155   77.900   9.3259 -2.145340 13.46712 
1 1 1   -8  -10   17 o   47.078   7.2945  187.845   53.002  212.747   80.465  168.759   70.444   48.732   10.650   43.437   10.320 5.295654 14.82970 
1 1 1   -8  -10   18 o   90.478   10.132  723.818  143.711   0.0000   0.0000  723.818  143.711  ?   ?    90.478   10.132 0.000000 10.13209 
1 1 1   -8  -10   19 o   73.681   7.1366  461.419   82.820  488.334  116.813  434.214  117.439   73.555   10.234   68.620   11.110 4.934486 15.10492 
1 1 1   -8  -10   20 o   38.839   8.8609  138.645   53.679  129.014   76.906  147.794   74.959   36.219   11.691   38.729   11.381 -2.510147 16.31628 
1 1 1   -8   -9    1 o   36.206   9.6859  111.090   57.030  135.436  251.242  109.768   58.558   49.958   20.250   36.019   9.8907 13.93848 22.53614 
1 1 1   -8   -9    2 o   52.973   8.3471  233.403   68.193  353.223  251.330  223.880   70.851   63.135   21.172   51.718   8.9105 11.41667 22.97097 
1 1 1   -8   -9    3 o  162.878   8.8009  2168.10  227.793  2293.31  445.332  2123.73  265.099  161.974   17.516  160.427   10.417 1.547470 20.37957 
1 1 1   -8   -9    4 o  172.054   8.3989  2408.93  230.491  3207.06  619.789  2280.83  248.300  188.179   21.008  166.768   9.3726 21.41171 23.00380 
1 1 1   -8   -9    5 o   60.606   8.5283  304.741   80.161  241.037  219.183  314.578   86.128   54.524   19.677   61.447   9.0596 -6.922935 21.66279 
1 1 1   -8   -9    6 o  161.490   7.9498  2121.41  204.770  2660.76  514.994  2020.13  223.169  172.339   19.054  156.942   8.9523 15.39706 21.05198 
1 1 1   -8   -9    7 o   68.107   5.4202  375.914   58.393  426.689   90.666  339.924   76.333   71.943   8.0386   64.239   7.5969 7.703606 11.06036 
1 1 1   -8   -9    8 o  188.494   7.7037  2895.43  231.612  3370.30  415.127  2680.79  279.088  198.983   13.154  179.979   9.7584 19.00395 16.37836 
1 1 1   -8   -9    9 o  150.355   6.6670  1834.88  159.887  2051.67  265.102  1710.93  200.447  156.555   10.680  144.035   8.7667 12.51953 13.81745 
1 1 1   -8   -9   10 o   39.919   6.5492  132.626   40.253  153.977   62.360  117.375   52.704   42.345   9.4701   37.006   9.0127 5.339394 13.07333 
1 1 1   -8   -9   11 o   85.175   5.6330  589.586   76.096  634.279  116.453  556.281  100.527   87.366   8.4630   82.032   7.7759 5.333290 11.49287 
1 1 1   -8   -9   12 o   68.010   5.9058  377.893   63.428  418.454   96.211  346.712   84.355   70.648   8.7232   64.330   8.4236 6.318932 12.12646 
1 1 1   -8   -9   13 o   61.210   5.9129  306.953   57.009  330.283   85.364  288.170   76.594   62.558   8.7982   58.488   8.4558 4.070148 12.20281 
1 1 1   -8   -9   14 o   48.187   6.2795  192.320   47.117  155.612   63.731  236.570   69.973   42.280   9.6616   52.756   8.6128 -10.47630 12.94325 
1 1 1   -8   -9   15 o   29.635   7.9594   75.280   38.421   62.108   54.638   88.165   54.037   28.257   9.8602   32.096   9.7195 -3.838900 13.84528 
1 1 1   -8   -9   16 o   84.727   8.7006  605.693  115.912  581.335  120.614  899.927  419.204   82.669   9.3093   84.173   27.309 -1.504250 28.85205 
1 1 1   -8   -9   17 o   27.616   8.6049   64.020   41.984   75.514   60.750   53.510   58.088   30.468   10.408   27.339   10.089 3.128689 14.49560 
1 1 1   -8   -9   18 o   26.768   8.7248   59.673   42.770   9.5439   58.152  118.744   63.125   22.270   9.4411   36.423   10.368 -14.15250 14.02267 
1 1 1   -8   -9   19 o   28.860   9.0917   72.331   46.725   40.013   63.466  110.581   69.045   25.895   10.286   34.923   11.057 -9.028633 15.10160 
1 1 1   -8   -9   20 o   57.869   11.092  313.227   98.658   0.0000   0.0000  313.227   98.658  ?   ?    57.869   11.092 0.000000 11.09233 
1 1 1   -8   -9   21 o   60.930   11.341  363.060  106.158  363.060  106.158   0.0000   0.0000   60.930   11.341  ?   ?  0.000000 11.34074 
1 1 1   -8   -8    1 o  113.163   7.6329  1038.98  136.966  1057.64  298.233  1033.99  154.189  110.380   17.525  112.619   8.6498 -2.238449 19.54346 
1 1 1   -8   -8    2 f   83.087   9.7022  568.913  126.159  346.638  232.686  661.458  150.142   63.242   20.328   89.365   10.749 -26.12286 22.99497 
1 1 1   -8   -8    3 o  166.688   10.464  2276.92  276.799  2115.27  378.280  2463.21  406.107  158.330   15.165  171.021   15.040 -12.69173 21.35835 
1 1 1   -8   -8    4 o  174.272   10.427  2489.19  288.503  2577.84  463.519  2433.14  368.606  173.623   16.954  170.665   13.655 2.957779 21.76944 
1 1 1   -8   -8    5 o   26.094   9.2925   47.972   48.718  121.941  199.311   43.272   50.242   46.332   18.283   25.616   9.3939 20.71586 20.55527 
1 1 1   -8   -8    6 o  118.139   7.6046  1133.66  142.535  1285.26  305.217  1091.37  161.191  122.230   16.043  115.545   8.8127 6.684433 18.30405 
1 1 1   -8   -8    7 o  136.123   6.6796  1495.73  145.027  1616.40  227.110  1412.65  188.456  140.035   10.239  131.340   9.0512 8.694794 13.66602 
1 1 1   -8   -8    8 o  137.438   6.0119  1522.83  131.791  1687.87  217.186  1426.64  165.807  143.228   9.5618  132.290   7.8939 10.93799 12.39926 
1 1 1   -8   -8    9 o   32.954   7.0568   91.313   35.974   65.101   51.364  116.552   50.401   28.784   9.5700   37.044   8.6816 -8.260073 12.92106 
1 1 1   -8   -8   10 o   63.783   7.7326  336.265   77.060  316.397  211.027  339.322   82.777   58.913   19.389   63.905   8.3181 -4.991711 21.09771 
1 1 1   -8   -8   11 o   55.102   7.6203  252.349   65.181  550.768  257.580  231.932   67.373   75.123   20.791   52.586   8.3085 22.53722 22.38973 
1 1 1   -8   -8   12 o   58.930   5.8522  283.957   54.280  302.945   81.689  268.944   72.634   60.007   8.7960   56.644   8.2842 3.362843 12.08294 
1 1 1   -8   -8   13 o   68.342   5.8164  381.307   62.800  364.143   87.065  399.920   90.668   65.929   8.4757   69.168   8.3901 -3.238762 11.92609 
1 1 1   -8   -8   14 o   90.524   6.3090  670.334   90.524  711.407  132.285  634.161  124.144   92.043   9.1311   86.878   9.0935 5.165352 12.88675 
1 1 1   -8   -8   15 o   19.882   7.5959   23.312   33.555   38.290   51.734   12.436   44.087   24.768   9.4390   20.339   8.3909 4.428881 12.62946 
1 1 1   -8   -8   16 o   75.260   6.0093  464.707   71.535  398.342   90.727  573.762  116.301   68.698   8.4586   82.330   9.0032 -13.63255 12.35333 
1 1 1   -8   -8   17 o   22.100   8.1301   33.440   37.675   14.535   52.659   53.264   53.924   22.045   9.1389   26.926   9.7536 -4.881216 13.36605 
1 1 1   -8   -8   18 o   24.105   9.5841   30.203   55.153   32.672   55.716 -89.9927  388.738   24.470   9.6633   44.893   21.124 -20.42341 23.22966 
1 1 1   -8   -8   19 o   48.353   7.3300  199.255   54.759  165.027   72.078  245.980   84.214   42.567   10.644   52.274   10.465 -9.707130 14.92706 
1 1 1   -8   -8   20 o   81.142   7.0951  557.459   90.905  538.330  119.634  583.594  139.835   77.698   9.8765   79.681   11.321 -1.982941 15.02355 
1 1 1   -8   -8   21 o   71.717   11.411  491.342  126.153   0.0000   0.0000  491.342  126.153  ?   ?    71.717   11.411 0.000000 11.41054 
1 1 1   -8   -7    1 f  127.075   10.608  1320.10  213.046  1435.66  331.667  1238.92  277.979  130.494   16.289  121.756   14.605 8.738022 21.87833 
1 1 1   -8   -7    2 o  148.771   7.8379  1787.29  185.331  1881.15  378.542  1757.70  212.547  149.750   16.101  147.215   9.0964 2.534943 18.49305 
1 1 1   -8   -7    3 f   67.139   19.383  391.188  219.143  391.188  219.143   0.0000   0.0000   67.139   19.383  ?   ?  0.000000 19.38326 
1 1 1   -8   -7    4 o  133.410   8.4671  1442.00  179.239  1253.56  266.599  1597.45  242.130  122.713   13.864  139.731   10.952 -17.01812 17.66758 
1 1 1   -8   -7    5 f   85.330   7.6524  591.290  103.044  575.644  213.796  596.024  117.606   81.536   16.990   85.440   8.7533 -3.904427 19.11277 
1 1 1   -8   -7    6 f   78.593   7.2779  501.793   90.199  445.655  197.753  516.541  101.357   71.316   17.513   79.579   8.0981 -8.262444 19.29445 
1 1 1   -8   -7    8 o   68.587   5.2827  379.927   57.347  405.900   85.515  358.702   77.307   70.420   7.7412   66.215   7.4490 4.204369 10.74313 
1 1 1   -8   -7    9 o   64.118   5.0923  332.275   51.650  354.605   77.026  314.032   69.622   65.766   7.4759   61.908   7.1843 3.857655 10.36835 
1 1 1   -8   -7   10 o  120.189   6.0028  1165.35  115.076  1286.02  181.403  1084.09  148.864  125.006   9.1619  115.097   8.1618 9.908905 12.27007 
1 1 1   -8   -7   11 o  106.248   6.1687  915.902  104.090  948.927  156.948  889.970  139.077  107.022   9.2863  103.952   8.4613 3.069542 12.56304 
1 1 1   -8   -7   12 o   23.243   7.2264   43.888   29.628   41.656   42.976   45.909   40.901   24.267   8.7186   24.700   8.5361 -0.4328232 12.20155 
1 1 1   -8   -7   13 o   70.096   5.3931  399.419   59.834  349.514   74.970  486.985   99.307   65.000   7.3609   76.529   8.2669 -11.52871 11.06907 
1 1 1   -8   -7   14 o  126.017   11.320  1356.80  225.109   0.0000   0.0000  1356.80  225.109  ?   ?   126.017   11.320 0.000000 11.32020 
1 1 1   -8   -7   15 o   26.102   7.6814   57.143   34.123   38.330   47.190   77.759   49.400   24.208   9.0617   30.386   9.3120 -6.177822 12.99343 
1 1 1   -8   -7   16 o   67.078   6.0207  369.381   63.730  345.907   87.324  396.133   93.221   63.876   8.8049   68.452   8.7374 -4.575825 12.40442 
1 1 1   -8   -7   17 o   37.718   7.3699  121.085   42.748   98.529   56.715  150.756   65.047   33.711   9.8980   41.403   9.9692 -7.692245 14.04828 
1 1 1   -8   -7   18 o  109.437   7.4068  994.286  128.527  941.387  165.855  1073.81  203.353  104.771   10.048  110.616   11.703 -5.844810 15.42514 
1 1 1   -8   -7   19 o   19.221   8.4506  -8.0404   50.057  -7.4961   50.530 -36.7206  366.821   19.363   8.5022   44.334   20.752 -24.97071 22.42587 
1 1 1   -8   -7   20 o   69.849   6.8590  410.856   75.431  352.248   94.107  516.179  126.155   63.032   9.6690   75.670   10.755 -12.63771 14.46229 
1 1 1   -8   -7   21 o   35.953   9.3139  118.120   53.841  134.298   71.534   96.979   81.776   37.652   11.133   33.096   12.008 4.556236 16.37498 
1 1 1   -8   -7   22 o   76.104   12.421  583.611  145.570   0.0000   0.0000  583.611  145.570  ?   ?    76.104   12.421 0.000000 12.42062 
1 1 1   -8   -6    1 o  239.641   13.426  4699.72  511.118  4862.21  771.806  4572.80  682.133  239.873   20.365  233.761   18.445 6.112411 27.47621 
1 1 1   -8   -6    2 o  247.701   20.062  5171.12  785.811   0.0000   0.0000  5171.12  785.811  ?   ?   247.701   20.062 0.000000 20.06178 
1 1 1   -8   -6    3 o   43.909   17.462   90.887  183.132   0.0000   0.0000   90.887  183.132  ?   ?    43.909   17.462 0.000000 17.46234 
1 1 1   -8   -6    4 o  334.085   14.407  9146.01  767.717  8901.71  1260.03  9290.24  968.175  320.518   24.841  333.579   18.266 -13.06113 30.83368 
1 1 1   -8   -6    5 f   61.735   7.0727  309.991   68.387  347.370  175.427  303.293   74.262   63.604   16.976   60.921   7.8232 2.683632 18.69147 
1 1 1   -8   -6    6 o  310.828   13.325  7913.23  660.633  8527.76  1321.84  7708.62  762.722  309.431   27.054  304.846   15.740 4.585083 31.29983 
1 1 1   -8   -6    7 o  333.813   11.945  9103.75  635.986  9222.76  942.909  9004.42  861.443  330.667   17.945  328.088   16.514 2.579010 24.38735 
1 1 1   -8   -6    8 o  151.320   6.5055  1841.46  157.016  2032.67  255.467  1725.37  199.052  157.717   10.210  145.779   8.5987 11.93851 13.34847 
1 1 1   -8   -6    9 o  162.625   6.8971  2132.67  178.904  2281.65  282.776  2033.23  231.016  166.610   10.697  157.855   9.2153 8.754868 14.11929 
1 1 1   -8   -6   10 f   37.738   6.1541  117.635   35.766  123.730   55.576  113.326   46.729   38.200   9.2253   36.659   8.1972 1.540733 12.34099 
1 1 1   -8   -6   11 o  123.374   8.3681  1246.54  163.697  1180.39  189.867  1438.09  323.115  119.345   10.068  128.259   16.153 -8.914093 19.03353 
1 1 1   -8   -6   12 o   72.895   5.1207  430.026   59.161  392.636   77.663  481.721   91.318   69.154   7.1438   76.541   7.5796 -7.386993 10.41560 
1 1 1   -8   -6   13 o   25.249   7.1709   53.331   30.231   36.826   43.182   69.195   42.336   23.553   8.6974   28.780   8.5778 -5.227613 12.21571 
1 1 1   -8   -6   14 o   56.870   5.7554  264.604   51.488  247.460   69.201  285.867   77.064   54.262   8.2560   58.302   8.5403 -4.040073 11.87845 
1 1 1   -8   -6   15 o   46.010   6.1347  174.973   43.900  177.628   62.707  172.421   61.478   45.543   8.9516   44.870   8.9043 0.6728706 12.62609 
1 1 1   -8   -6   16 o   16.089   6.8733   0.3138   31.243 -11.5926   44.712   11.674   43.674   17.939   7.9324   20.176   8.3400 -2.236385 11.50988 
1 1 1   -8   -6   17 o   53.927   6.1791  240.345   52.190  214.617   69.841  272.880   78.537   49.919   9.1070   56.471   9.0230 -6.551903 12.81999 
1 1 1   -8   -6   18 o   38.521   7.7484  126.952   45.957  123.648   62.170  130.932   68.241   37.477   10.150   38.467   10.721 -0.9896431 14.76361 
1 1 1   -8   -6   19 o   21.893   8.3958   29.136   41.090   76.473   55.762 -27.1044   60.781   30.243   9.9673   19.786   8.9589 10.45744 13.40184 
1 1 1   -8   -6   20 o   87.547   6.9711  642.665   96.538  672.872  139.471  614.881  133.759   87.249   10.215   83.317   10.283 3.931511 14.49496 
1 1 1   -8   -6   21 o   22.869   8.9976   31.480   48.137   47.931   62.628   7.7330   75.247   26.503   10.310   24.253   10.516 2.250164 14.72731 
1 1 1   -8   -6   22 o   28.194   9.8375   70.497   54.386  106.252   76.147   33.264   77.705   33.298   11.639   25.985   10.959 7.312334 15.98652 
1 1 1   -8   -5    1 o  292.977   15.825  7048.07  736.755  7264.45  1108.20  6876.68  986.278  292.118   23.997  285.740   21.805 6.377533 32.42357 
1 1 1   -8   -5    2 f  157.747   10.263  2015.01  256.811  2181.12  408.378  1906.35  330.294  162.465   15.965  152.504   13.726 9.961182 21.05435 
1 1 1   -8   -5    3 o   39.373   9.1626  129.708   56.461   96.821  173.818  133.588   59.698   43.640   17.121   39.942   9.5076 3.697876 19.58339 
1 1 1   -8   -5    4 o  215.850   9.1570  3750.74  315.264  4808.55  835.400  3575.07  340.436  238.148   22.251  210.513   10.139 27.63524 24.45172 
1 1 1   -8   -5    5 o  147.001   7.9039  1741.07  184.643  1576.30  268.565  1888.78  254.270  138.843   12.253  152.546   10.514 -13.70271 16.14578 
1 1 1   -8   -5    6 o  204.862   7.6966  3372.44  251.493  5310.14  957.716  3228.93  260.640  247.703   24.564  200.363   8.1556 47.34041 25.88276 
1 1 1   -8   -5    7 o  249.271   9.2539  5015.73  367.928  5338.31  582.684  4801.83  474.485  254.622   14.406  242.488   12.308 12.13365 18.94821 
1 1 1   -8   -5    8 o  118.969   5.5931  1134.52  106.134  1144.78  151.588  1124.66  148.647  118.923   8.0388  117.888   7.9518 1.035027 11.30725 
1 1 1   -8   -5    9 o  179.703   7.2499  2601.87  207.804  2721.84  317.082  2511.54  275.123  182.310   10.955  175.537   9.8663 6.772842 14.74305 
1 1 1   -8   -5   10 o  101.926   5.6204  837.224   91.021  901.741  139.208  789.044  120.299  105.147   8.3697   98.484   7.7201 6.663155 11.38647 
1 1 1   -8   -5   11 o  194.658   7.6309  3072.00  236.926  3059.28  332.039  3085.20  338.173  192.376   10.866  193.090   11.026 -0.7146454 15.48008 
1 1 1   -8   -5   12 o   83.834   5.9771  570.090   79.400  599.382  120.574  547.661  105.506   85.084   9.0222   81.549   8.2236 3.534897 12.20773 
1 1 1   -8   -5   13 o   87.823   7.5429  633.497  104.635  598.651  114.261  814.568  260.460   85.009   8.5425   94.020   18.024 -9.011040 19.94592 
1 1 1   -8   -5   14 o   48.495   5.9061  193.235   44.741  118.283   51.945  408.641   88.060   37.129   8.8892   70.136   8.0157 -33.00747 11.96949 
1 1 1   -8   -5   15 o   76.433   5.7968  476.387   70.144  404.601   86.386  615.315  120.177   69.731   7.9068   85.725   8.9198 -15.99420 11.91974 
1 1 1   -8   -5   16 f  113.984   7.2640  1070.24  131.376  1017.80  171.176  1145.41  204.936  109.673   9.8918  115.426   11.275 -5.753227 14.99941 
1 1 1   -8   -5   17 o   56.998   9.1990  278.189   80.783   0.0000   0.0000  278.189   80.783  ?   ?    56.998   9.1990 0.000000 9.199026 
1 1 1   -8   -5   18 o  110.951   7.2051  1018.85  126.818  987.724  172.591  1055.37  186.965  107.309   10.207  110.541   10.740 -3.232689 14.81593 
1 1 1   -8   -5   19 o   66.007   6.4747  360.658   67.290  358.020   93.114  363.541   97.352   64.550   9.3133   64.860   9.7088 -0.3102722 13.45357 
1 1 1   -8   -5   20 o   24.037   8.7420   42.532   43.381   24.014   55.467   71.702   69.617   23.278   9.4850   30.260   11.064 -6.981932 14.57301 
1 1 1   -8   -5   21 o   74.032   10.323  493.352  118.585  579.384  131.391  115.438  275.379   80.114   10.538   42.760   19.242 37.35447 21.93839 
1 1 1   -8   -5   22 o   44.065   11.659  191.529   83.216  191.529   83.216   0.0000   0.0000   44.065   11.659  ?   ?  0.000000 11.65911 
1 1 1   -8   -4    1 f   68.191   11.845  386.117  124.159  436.550  196.449  352.573  160.215   71.595   17.378   64.494   15.718 7.100883 23.43187 
1 1 1   -8   -4    2 o  290.203   15.594  6886.94  719.188  7024.63  1059.71  6769.37  979.221  288.844   23.197  284.422   21.750 4.421722 31.79882 
1 1 1   -8   -4    3 o  156.281   7.6795  1958.69  191.428  2068.12  376.615  1920.57  222.284  158.675   15.061  154.324   9.0703 4.350784 17.58151 
1 1 1   -8   -4    4 o  360.599   15.354 10609.08  883.131 10909.68  1621.04 10482.21  1053.14  354.776   28.898  356.131   18.605 -1.355499 34.36874 
1 1 1   -8   -4    5 o   64.388   6.6208  335.591   67.027  328.347  146.859  337.497   75.331   62.235   14.976   64.443   7.4671 -2.208248 16.73424 
1 1 1   -8   -4    6 o  328.073   17.448  8901.29  909.737  8926.10  1297.91  8877.33  1275.51  322.167   25.465  321.647   25.060 0.5192566 35.72792 
1 1 1   -8   -4    7 o  255.801   13.065  5343.10  531.267  7451.43  1309.96  4928.06  581.211  290.082   28.688  244.750   14.960 45.33157 32.35435 
1 1 1   -8   -4    8 o  171.371   7.8806  2362.78  215.408  2634.75  447.706  2280.86  245.719  177.943   15.943  167.862   9.2126 10.08101 18.41351 
1 1 1   -8   -4    9 o  282.859   10.095  6489.91  455.452  6353.49  613.809  6657.03  679.382  277.816   13.852  283.197   15.095 -5.380432 20.48731 
1 1 1   -8   -4   11 o   41.865   5.7064  143.481   37.113  107.471   50.052  187.458   55.312   35.662   8.8428   47.579   7.5399 -11.91647 11.62088 
1 1 1   -8   -4   12 o  166.644   7.4974  2253.51  199.281  1986.83  242.251  2811.70  350.482  155.232   9.8348  183.318   12.054 -28.08578 15.55693 
1 1 1   -8   -4   13 o   78.165   5.4291  494.965   67.267  403.788   82.159  680.370  117.159   70.051   7.4682   90.889   8.1688 -20.83778 11.06815 
1 1 1   -8   -4   14 o   52.543   5.5121  225.464   45.507  199.984   61.233  256.900   68.014   48.763   8.1612   55.487   7.9087 -6.723923 11.36455 
1 1 1   -8   -4   15 o   20.639   7.9804   23.573   37.345   19.868   37.877  152.671  223.608   20.199   7.9705   47.429   19.146 -27.22942 20.73877 
1 1 1   -8   -4   16 f   81.956   6.1479  549.372   79.781  476.953   96.409  706.714  142.107   75.625   8.1197   91.314   9.9162 -15.68991 12.81644 
1 1 1   -8   -4   17 o   84.807   6.0430  588.878   81.208  520.933  103.724  696.488  130.536   78.793   8.3820   90.822   9.1349 -12.02909 12.39777 
1 1 1   -8   -4   18 o  120.940   11.455  1273.88  218.342   0.0000   0.0000  1273.88  218.342  ?   ?   120.940   11.455 0.000000 11.45539 
1 1 1   -8   -4   19 o   38.129   7.9630  124.987   46.866  115.194   63.238  136.920   69.806   36.186   10.402   39.242   10.808 -3.056442 15.00102 
1 1 1   -8   -4   20 o   50.379   7.2503  214.970   56.582  221.283   76.581  207.380   83.968   49.931   9.9649   47.715   11.221 2.216457 15.00721 
1 1 1   -8   -4   21 o   71.976   7.1088  438.441   80.545  491.830  117.784  391.545  110.391   74.114   10.237   65.517   10.950 8.596588 14.99000 
1 1 1   -8   -4   22 o   45.249   11.568  199.333   83.812  199.333   83.812   0.0000   0.0000   45.249   11.568  ?   ?  0.000000 11.56798 
1 1 1   -8   -3    1 o   77.643   9.4838  491.422  115.008  473.701  174.613  505.000  152.844   75.074   15.105   78.085   12.709 -3.011345 19.74062 
1 1 1   -8   -3    2 o  105.891   13.106  920.250  216.627  920.250  216.627   0.0000   0.0000  105.891   13.106  ?   ?  0.000000 13.10573 
1 1 1   -8   -3    3 o  147.081   7.3425  1733.19  172.253  2012.03  376.953  1659.60  193.654  156.581   15.288  143.567   8.4946 13.01413 17.48966 
1 1 1   -8   -3    4 o  313.440   13.316  7958.79  665.744  8763.51  1385.27  7717.10  759.162  320.028   27.402  307.419   15.533 12.60910 31.49845 
1 1 1   -8   -3    5 o   66.126   13.439  367.043  136.916  367.043  136.916   0.0000   0.0000   66.126   13.439  ?   ?  0.000000 13.43939 
1 1 1   -8   -3    6 o  139.734   7.1207  1569.25  158.180  1447.85  239.233  1663.55  210.847  133.401   11.351  143.510   9.2607 -10.10890 14.64963 
1 1 1   -8   -3    7 o  326.963   11.326  8650.87  590.678  9434.75  990.688  8218.51  735.759  336.968   18.503  317.204   14.542 19.76367 23.53389 
1 1 1   -8   -3    8 o  106.958   5.0577  915.388   86.285  885.886  115.131  953.193  130.328  104.845   6.9236  108.665   7.5666 -3.820015 10.25617 
1 1 1   -8   -3   10 o  139.902   11.710  1611.25  258.892   0.0000   0.0000  1611.25  258.892  ?   ?   139.902   11.710 0.000000 11.70954 
1 1 1   -8   -3   11 o  237.066   12.713  4665.31  478.953  4333.79  562.566  5538.57  913.051  226.159   15.692  247.255   23.431 -21.09605 28.20071 
1 1 1   -8   -3   12 o   27.301   6.5056   62.560   27.927   41.753   38.001   86.994   41.179   23.777   8.2272   32.106   8.0547 -8.328997 11.51371 
1 1 1   -8   -3   13 o   22.234   6.8010   40.209   26.364   15.576   35.151   71.887   39.862   19.140   7.6384   29.255   8.2084 -10.11434 11.21259 
1 1 1   -8   -3   14 o   70.972   5.7400  409.885   64.421  436.631   95.631  387.664   87.166   72.460   8.4321   68.314   8.1611 4.145164 11.73473 
1 1 1   -8   -3   15 o   40.834   6.0718  138.142   38.343  143.484   53.110  132.326   55.414   41.026   8.3989   39.223   9.0426 1.803478 12.34135 
1 1 1   -8   -3   16 f   82.325   8.3703  565.593  108.381  591.171  120.076  453.134  251.776   83.841   9.1265   66.680   21.115 17.16113 23.00319 
1 1 1   -8   -3   17 o   74.740   6.1686  458.399   72.881  459.719  101.305  456.983  104.928   73.813   8.7766   73.416   9.1598 0.3973083 12.68584 
1 1 1   -8   -3   18 o   21.675   7.9688   32.094   36.187   33.355   47.866   30.412   55.285   23.530   9.0526   24.225   9.6070 -0.6948643 13.20014 
1 1 1   -8   -3   19 o  119.016   7.6635  1178.52  144.706  1379.56  253.557  1081.42  176.222  124.215   12.990  112.427   9.9291 11.78764 16.35012 
1 1 1   -8   -3   20 o   56.960   6.9689  272.319   61.993  271.767   83.583  272.994   92.425   55.633   9.7760   55.187   10.887 0.4457054 14.63175 
1 1 1   -8   -3   21 o   64.667   9.6977  371.276   96.943  389.724  102.546  216.161  297.349   66.039   10.053   47.445   20.734 18.59388 23.04232 
1 1 1   -8   -3   22 o   27.967   9.8576   66.535   54.688   65.678   71.256   67.764   85.308   28.934   11.066   30.134   11.939 -1.200525 16.27852 
1 1 1   -8   -2    1 o  154.283   9.3670  1918.16  229.416  1890.09  320.117  1947.81  328.949  152.345   13.307  154.631   13.472 -2.285843 18.93612 
1 1 1   -8   -2    2 o  112.756   8.2511  1024.71  147.364  992.602  209.749  1056.01  207.086  110.290   12.123  113.911   11.558 -3.620819 16.74993 
1 1 1   -8   -2    3 o  233.581   12.644  4419.34  469.321  4624.01  724.280  4271.20  616.185  236.543   19.367  228.186   17.053 8.356659 25.80460 
1 1 1   -8   -2    4 o  169.218   7.4365  2294.22  200.717  3236.32  592.403  2172.04  213.335  197.647   19.027  164.577   8.1269 33.06966 20.68950 
1 1 1   -8   -2    5 o  277.240   14.668  6263.65  646.333  5911.71  798.079  6934.40  1101.79  267.475   18.827  286.545   24.337 -19.07019 30.76905 
1 1 1   -8   -2    6 o  161.950   13.978  2146.17  357.543   0.0000   0.0000  2146.17  357.543  ?   ?   161.950   13.978 0.000000 13.97837 
1 1 1   -8   -2    7 o  228.660   12.129  4246.77  440.801  3948.46  515.994  5052.44  847.988  219.476   14.827  244.631   21.967 -25.15508 26.50225 
1 1 1   -8   -2    8 o   65.073   6.6991  343.105   68.538  369.724   79.893  268.921  133.376   67.438   7.5574   56.294   14.696 11.14389 16.52551 
1 1 1   -8   -2    9 o  197.653   8.7736  3150.00  276.596  3176.17  473.463  3136.45  340.799  195.777   15.283  196.350   10.925 -0.5734406 18.78647 
1 1 1   -8   -2   10 o  173.945   13.993  2510.36  384.939  2510.36  384.939   0.0000   0.0000  173.945   13.993  ?   ?  0.000000 13.99273 
1 1 1   -8   -2   11 o  180.194   8.0867  2627.51  232.424  2377.85  310.657  2944.93  350.294  169.797   11.539  188.964   11.679 -19.16656 16.41821 
1 1 1   -8   -2   12 o  172.768   14.210  2529.88  388.100   0.0000   0.0000  2529.88  388.100  ?   ?   172.768   14.210 0.000000 14.20958 
1 1 1   -8   -2   13 o   65.536   5.2097  347.878   54.008  279.896   67.247  471.404   90.647   58.249   7.4054   75.768   7.6033 -17.51856 10.61370 
1 1 1   -8   -2   14 o   45.982   5.5761  173.213   40.059  157.467   53.893  192.654   59.884   43.187   8.1219   47.879   8.1324 -4.692425 11.49348 
1 1 1   -8   -2   15 f   40.875   6.0020  138.283   37.966  103.162   48.488  193.932   61.036   34.671   8.7637   47.904   8.2881 -13.23332 12.06212 
1 1 1   -8   -2   16 o   51.692   5.8248  219.495   47.188  202.748   63.052  240.819   71.147   48.907   8.3846   53.301   8.6663 -4.394367 12.05847 
1 1 1   -8   -2   17 o   58.234   5.9836  278.865   54.788  235.428   69.643  349.405   88.749   52.604   8.5973   64.181   8.9097 -11.57743 12.38132 
1 1 1   -8   -2   18 o   64.569   6.0032  342.948   61.118  315.178   82.431  376.854   91.082   60.852   8.7440   66.611   8.7873 -5.758991 12.39650 
1 1 1   -8   -2   19 o   72.059   9.7108  446.549  108.769   0.0000   0.0000  446.549  108.769  ?   ?    72.059   9.7108 0.000000 9.710801 
1 1 1   -8   -2   20 o   56.907   7.2203  272.697   64.063  361.597   97.779  205.837   84.798   64.327   9.8430   47.577   11.336 16.74967 15.01273 
1 1 1   -8   -2   21 o   25.785   9.4349   50.501   50.641   51.077   65.391   49.638   80.045   27.289   10.558   28.573   11.483 -1.284481 15.59884 
1 1 1   -8   -1    1 o  189.641   10.514  2900.44  316.778  3025.77  486.054  2807.90  417.667  192.332   15.989  185.727   14.207 6.604645 21.38880 
1 1 1   -8   -1    2 o  335.288   17.625  9197.69  939.239  8942.36  1250.89  9527.68  1422.08  327.003   24.154  335.839   26.770 -8.836182 36.05617 
1 1 1   -8   -1    3 o  224.788   17.425  4146.82  619.891   0.0000   0.0000  4146.82  619.891  ?   ?   224.788   17.425 0.000000 17.42536 
1 1 1   -8   -1    4 o  214.954   9.3876  3711.20  321.860  3966.34  633.698  3622.49  373.643  219.368   18.277  211.790   11.099 7.577530 21.38357 
1 1 1   -8   -1    5 o  323.324   13.368  8465.53  689.392  9698.40  1538.65  8155.88  771.125  335.766   29.015  316.624   15.269 19.14243 32.78758 
1 1 1   -8   -1    6 o   66.460   5.2158  355.324   54.847  356.069  101.213  355.015   65.259   65.792   9.9561   66.307   6.2440 -0.5150146 11.75202 
1 1 1   -8   -1    7 o  349.046   12.660  9878.88  704.806  9708.95  963.399 10074.55  1033.81  342.957   17.672  348.700   18.655 -5.743134 25.69644 
1 1 1   -8   -1    8 o  230.580   9.8876  4290.09  363.646  3918.38  504.334  4692.63  524.825  218.438   14.559  239.468   13.799 -21.03000 20.05892 
1 1 1   -8   -1    9 o   65.542   5.1119  345.909   53.018  246.403   60.172  691.279  112.102   54.957   7.0253   92.409   7.6750 -37.45249 10.40481 
1 1 1   -8   -1   10 o   43.739   6.9120  157.490   46.619  162.101   51.575  136.899  108.992   44.262   7.5777   41.749   13.943 2.512970 15.86904 
1 1 1   -8   -1   11 o  211.496   9.0839  3632.31  306.438  3245.26  389.097  4264.48  497.275  198.053   12.379  226.128   13.854 -28.07494 18.57896 
1 1 1   -8   -1   12 o   25.751   6.3172   55.583   25.751   19.828   33.143  110.037   40.902   19.422   7.5157   36.244   7.3272 -16.82206 10.49642 
1 1 1   -8   -1   13 o  117.729   10.538  1156.00  195.788   0.0000   0.0000  1156.00  195.788  ?   ?   117.729   10.538 0.000000 10.53786 
1 1 1   -8   -1   14 o   29.964   6.7431   75.771   31.449   37.721   38.889  147.686   53.463   23.121   8.2950   41.742   8.3218 -18.62078 11.74993 
1 1 1   -8   -1   15 o  103.796   6.4354  879.626  106.016  951.142  174.791  838.005  133.344  105.987   10.477  100.487   8.3964 5.499649 13.42610 
1 1 1   -8   -1   16 o  119.965   7.5012  1186.21  142.813  1146.25  190.005  1238.11  216.519  116.239   10.357  120.059   11.445 -3.820740 15.43551 
1 1 1   -8   -1   17 o   39.135   9.2875  133.160   57.103  133.160   57.103   0.0000   0.0000   39.135   9.2875  ?   ?  0.000000 9.287522 
1 1 1   -8   -1   18 o   61.268   6.3311  310.157   60.977  327.209   86.288  293.147   86.182   61.901   9.0033   58.272   9.6073 3.629505 13.16658 
1 1 1   -8   -1   19 o   40.382   11.194  145.679   74.609   0.0000   0.0000  145.679   74.609  ?   ?    40.382   11.194 0.000000 11.19450 
1 1 1   -8   -1   20 o   72.452   9.5337  455.410  107.498  455.410  107.498   0.0000   0.0000   72.452   9.5337  ?   ?  0.000000 9.533738 
1 1 1   -8   -1   21 o   57.747   7.7124  286.321   69.261  294.610   92.359  275.669  104.699   56.929   10.560   53.775   12.452 3.154240 16.32690 
1 1 1   -8   -1   22 o   59.245   13.159  352.979  121.117   0.0000   0.0000  352.979  121.117  ?   ?    59.245   13.159 0.000000 13.15920 
1 1 1   -8    0    1 o  141.298   8.3008  1605.76  186.257  1699.05  293.657  1542.96  240.917  144.529   12.873  138.047   11.034 6.481857 16.95469 
1 1 1   -8    0    2 o  252.158   13.210  5150.17  529.464  5922.28  963.226  4815.87  633.803  266.500   22.882  242.775   16.465 23.72426 28.19019 
1 1 1   -8    0    3 o  307.007   15.510  7673.24  757.028 10121.13  1730.28  7093.73  841.881  341.888   32.106  294.099   18.034 47.78876 36.82391 
1 1 1   -8    0    4 o  306.022   12.873  7568.33  628.333  8576.54  1372.90  7301.20  706.689  317.526   27.375  299.947   14.771 17.57898 31.10620 
1 1 1   -8    0    5 o   86.130   9.1962  602.553  124.383  602.553  124.383   0.0000   0.0000   86.130   9.1962  ?   ?  0.000000 9.196177 
1 1 1   -8    0    6 o  257.824   10.853  5360.39  446.326  6214.13  1008.30  5152.34  497.747  271.263   23.537  252.357   12.366 18.90558 26.58805 
1 1 1   -8    0    7 o  199.446   10.859  3220.82  344.152   0.0000   0.0000  3220.82  344.152  ?   ?   199.446   10.859 0.000000 10.85918 
1 1 1   -8    0    8 o  120.927   5.8369  1171.06  112.583  1003.17  135.474  1545.81  202.402  111.499   7.6642  138.207   9.2347 -26.70850 12.00082 
1 1 1   -8    0    9 o  135.215   6.4844  1466.86  139.850  1460.04  234.029  1470.64  174.417  133.706   11.073  134.919   8.1431 -1.213150 13.74511 
1 1 1   -8    0   10 o  268.323   11.591  5877.29  496.052  5778.39  827.408  5932.78  619.790  259.468   20.151  267.445   14.584 -7.976807 24.87470 
1 1 1   -8    0   11 o   83.585   6.5251  565.862   86.303  505.325   95.339  840.582  203.098   78.715   7.6919  100.014   13.042 -21.29931 15.14115 
1 1 1   -8    0   12 o  260.585   11.286  5613.82  469.096  5521.50  771.132  5668.05  591.031  249.258   19.553  258.681   14.381 -9.422943 24.27217 
1 1 1   -8    0   13 o   74.010   5.1895  443.133   60.874  384.034   81.471  517.830   91.594   68.296   7.6082   79.511   7.3039 -11.21479 10.54669 
1 1 1   -8    0   14 f   94.262   6.4392  724.428   96.234  702.057  129.211  752.297  144.214   91.873   8.9303   94.802   9.6727 -2.928833 13.16483 
1 1 1   -8    0   15 o   58.234   5.8546  277.645   53.643  294.610   75.277  260.141   76.463   59.308   8.1749   55.405   8.9582 3.903225 12.12762 
1 1 1   -8    0   16 o   45.700   6.4813  173.453   45.920  139.094   56.109  243.151   79.914   40.165   8.9833   53.137   9.7895 -12.97277 13.28659 
1 1 1   -8    0   17 o  153.553   13.617  2101.46  330.046  2101.46  330.046   0.0000   0.0000  153.553   13.617  ?   ?  0.000000 13.61688 
1 1 1   -8    0   18 o   64.316   6.6468  342.734   67.204  401.512   98.997  292.497   91.522   68.520   9.2983   57.881   10.290 10.63863 13.86910 
1 1 1   -8    0   19 o  103.055   7.4113  882.913  121.010  1136.49  221.114  774.490  144.584  113.021   12.473   95.148   9.6610 17.87360 15.77723 
1 1 1   -8    0   20 o   55.365   7.9536  261.967   68.220  365.905  101.058  174.945   92.469   64.363   10.183   43.278   12.619 21.08495 16.21505 
1 1 1   -8    0   21 o   89.649   7.7356  686.048  109.530  877.977  183.304  579.465  136.598   97.197   12.085   79.740   11.036 17.45733 16.36541 
1 1 1   -8    0   22 o   34.371   10.729  112.216   65.233  189.009   86.559   11.267   99.243   43.533   12.054   26.797   11.835 16.73598 16.89279 
1 1 1   -8    1    1 o  281.271   21.421  6559.63  953.805   0.0000   0.0000  6559.63  953.805  ?   ?   281.271   21.421 0.000000 21.42128 
1 1 1   -8    1    2 o  218.535   11.565  3857.77  401.671  4519.15  748.983  3590.76  475.893  233.623   20.302  210.107   14.285 23.51659 24.82382 
1 1 1   -8    1    3 o  172.622   9.4113  2399.83  258.149  2992.44  521.141  2207.14  297.170  190.758   17.317  165.152   11.350 25.60599 20.70484 
1 1 1   -8    1    4 o  273.267   14.203  6070.36  616.927  7118.12  1160.96  5658.08  728.260  290.211   25.334  262.513   17.493 27.69803 30.78698 
1 1 1   -8    1    8 o  161.700   9.0507  2113.32  232.493  2061.62  312.879  2177.06  347.417  158.764   12.455  162.826   13.499 -4.062057 18.36721 
1 1 1   -8    1    9 f   77.662   4.8903  484.626   60.268  393.545   75.851  640.591   99.257   69.662   6.9180   89.020   7.0480 -19.35833 9.875885 
1 1 1   -8    1   10 o  160.515   7.0110  2073.63  179.499  1820.18  211.427  2727.90  339.698  149.721   8.8933  182.268   11.747 -32.54652 14.73392 
1 1 1   -8    1   11 o  193.957   8.6831  3054.81  268.626  3348.51  539.808  2958.14  309.695  197.283   17.330  189.938   10.261 7.345413 20.14005 
1 1 1   -8    1   12 o   46.872   5.6773  179.432   41.579  143.159   49.516  266.157   76.565   41.343   7.7948   56.492   8.7824 -15.14896 11.74263 
1 1 1   -8    1   13 o   61.206   6.1997  306.031   59.689  449.476  101.691  230.632   73.726   73.518   8.8498   52.256   9.1804 21.26132 12.75143 
1 1 1   -8    1   14 o   81.346   6.4073  540.562   82.461  625.640  127.702  479.717  107.995   86.422   9.4166   75.673   9.1320 10.74989 13.11737 
1 1 1   -8    1   15 o   39.950   6.9199  133.839   42.497  132.022   52.908  137.143   71.344   39.225   8.6858   39.629   10.932 -0.4045639 13.96224 
1 1 1   -8    1   16 o   56.925   6.7499  268.316   60.093  303.471   80.264  223.478   90.648   59.925   8.6477   50.222   11.556 9.703133 14.43364 
1 1 1   -8    1   17 o  193.179   11.204  3215.40  343.750  3762.30  626.875  2980.25  411.063  192.842   20.704  181.810   14.290 11.03265 25.15718 
1 1 1   -8    1   18 o  131.824   8.4792  1457.33  177.340  1742.95  311.392  1320.22  215.747  138.236   14.331  123.336   11.085 14.89938 18.11801 
1 1 1   -8    1   19 o   81.830   9.6019  574.831  122.943  574.831  122.943   0.0000   0.0000   81.830   9.6019  ?   ?  0.000000 9.601886 
1 1 1   -8    1   20 o   41.077   9.6670  151.120   62.282  190.147   77.188   78.294  105.440   45.672   10.771   33.479   13.270 12.19264 17.09133 
1 1 1   -8    1   21 o   71.224   13.866  499.959  151.863   0.0000   0.0000  499.959  151.863  ?   ?    71.224   13.866 0.000000 13.86648 
1 1 1   -8    1   22 o   63.008   8.8172  358.731   86.185  468.417  126.824  264.613  117.480   68.994   11.958   49.284   14.181 19.71001 18.55000 
1 1 1   -8    2    1 o  139.784   8.0905  1571.45  179.614  1530.77  244.219  1619.38  265.089  137.420   11.240  141.236   11.878 -3.815826 16.35312 
1 1 1   -8    2    2 o  223.125   11.933  4026.26  423.153  4098.04  620.609  3963.91  578.468  223.328   17.564  219.964   16.610 3.363739 24.17435 
1 1 1   -8    2    3 o  193.491   10.510  3021.70  323.159  3119.26  486.164  2944.48  432.551  195.180   15.751  190.014   14.378 5.165558 21.32651 
1 1 1   -8    2    9 o   72.822   5.1836  426.895   59.816  323.795   65.770  920.194  143.865   63.154   6.6281  106.455   8.5447 -43.30085 10.81407 
1 1 1   -8    2   10 o  182.866   9.9518  2729.10  289.178  2507.11  327.851  3507.03  613.742  174.415   11.855  201.329   19.351 -26.91316 22.69356 
1 1 1   -8    2   11 o  173.794   9.8599  2478.05  272.197  2501.42  386.685  2455.08  383.227  172.069   14.217  170.454   14.226 1.615463 20.11161 
1 1 1   -8    2   12 o  165.758   9.5013  2263.02  250.157  2175.43  323.491  2393.30  394.547  160.503   12.741  166.643   15.005 -6.139450 19.68429 
1 1 1   -8    2   13 f   43.641   6.9981  158.520   47.066  153.240   53.007  178.197  102.319   42.617   8.0940   45.151   13.305 -2.534447 15.57379 
1 1 1   -8    2   14 o   64.654   6.5355  343.339   66.471  323.551   77.634  397.691  128.665   62.297   7.9977   67.332   12.439 -5.035336 14.78791 
1 1 1   -8    2   15 o  105.094   7.4360  910.509  123.843  941.387  169.939  875.539  180.850  105.369   10.241  100.856   11.445 4.513794 15.35769 
1 1 1   -8    2   16 o   91.805   7.2063  696.139  104.675  673.116  128.765  740.997  179.737   89.330   9.1672   91.648   12.631 -2.318054 15.60715 
1 1 1   -8    2   17 o  125.708   8.1911  1319.01  163.341  1250.31  201.816  1449.48  278.114  120.596   10.600  126.642   14.003 -6.045471 17.56194 
1 1 1   -8    2   18 o  104.033   7.9304  904.300  130.602  943.826  176.811  856.841  193.745  104.345   10.779   97.906   12.706 6.438759 16.66243 
1 1 1   -8    2   19 o  106.991   8.7091  969.756  147.333  1301.52  253.207  799.935  181.158  119.396   13.535   94.425   12.322 24.97133 18.30385 
1 1 1   -8    2   20 o  139.628   9.6191  1701.68  212.920  2211.20  403.281  1504.76  250.712  145.385   17.760  127.623   12.476 17.76257 21.70408 
1 1 1   -8    2   21 o   38.536   11.575  141.498   76.872  219.576   91.672 -43.4599  141.094   47.642   12.054   28.553   13.195 19.08818 17.87243 
1 1 1   -8    2   22 o   26.845   10.401   56.659   63.529   71.092   84.869   38.265   95.810   29.699   11.863   27.828   11.966 1.871210 16.85016 
1 1 1   -8    3    1 o   31.124   5.9997   80.109   28.705   42.566   37.756  131.534   44.188   24.047   8.2055   39.919   7.2051 -15.87255 10.91989 
1 1 1   -8    3    2 o  162.439   8.9587  2125.27  231.217  1957.56  271.978  2562.39  439.102  155.475   11.039  176.709   15.744 -21.23454 19.22848 
1 1 1   -8    3    3 o  440.258   18.505 15934.17  1299.48 15315.62  1441.15 18624.50  3005.55  429.766   21.024  446.949   42.679 -17.18365 47.57581 
1 1 1   -8    3    8 o   66.202   5.7423  353.885   60.035  336.314   73.399  389.399  104.349   64.277   7.2881   68.715   9.7982 -4.438560 12.21152 
1 1 1   -8    3    9 o  108.876   7.1202  958.279  122.969  905.617  150.671  1063.33  212.803  105.388   9.0512  113.391   11.946 -8.002563 14.98755 
1 1 1   -8    3   10 o  166.130   9.5159  2255.32  251.105  2268.11  352.098  2242.09  358.212  164.612   13.530  163.465   13.870 1.146179 19.37595 
1 1 1   -8    3   11 o   46.865   7.5684  182.424   54.646  182.424   54.646   0.0000   0.0000   46.865   7.5684  ?   ?  0.000000 7.568446 
1 1 1   -8    3   12 o  170.474   9.8195  2406.57  265.873  2316.89  343.160  2541.26  420.531  164.869   13.159  170.508   15.637 -5.638519 20.43708 
1 1 1   -8    3   13 o   99.143   7.1200  805.177  111.843  734.412  127.059  1048.69  235.699   94.110   8.5580  109.545   13.796 -15.43403 16.23449 
1 1 1   -8    3   14 o   70.146   6.8654  405.246   75.828  377.043   85.936  504.431  161.155   67.191   8.1879   75.026   13.981 -7.834694 16.20245 
1 1 1   -8    3   15 o   72.796   7.2608  438.704   83.181  420.535   94.674  500.203  174.182   70.760   8.5627   73.594   15.336 -2.834122 17.56464 
1 1 1   -8    3   16 o   44.174   8.7545  167.895   59.502  179.416   64.409  100.805  155.428   45.554   9.1817   39.705   15.986 5.848667 18.43475 
1 1 1   -8    3   17 o   73.376   9.1804  459.150  105.092  459.150  105.092   0.0000   0.0000   73.376   9.1804  ?   ?  0.000000 9.180388 
1 1 1   -8    3   18 o   49.548   10.355  216.730   79.197  216.730   79.197   0.0000   0.0000   49.548   10.355  ?   ?  0.000000 10.35473 
1 1 1   -8    3   19 o   50.167   9.9347  223.037   76.683  235.509   85.310  170.555  174.997   51.158   10.794   44.063   17.209 7.094757 20.31394 
1 1 1   -8    3   20 o   72.788   16.844  560.686  191.687   0.0000   0.0000  560.686  191.687  ?   ?    72.788   16.844 0.000000 16.84448 
1 1 1   -8    3   21 o   96.621   9.4414  838.947  143.644  1160.88  239.293  657.589  179.603  106.344   14.484   79.572   14.692 26.77192 20.63150 
1 1 1   -8    4    1 o  161.540   9.1162  2103.86  233.928  1928.30  277.295  2537.19  435.652  154.162   11.357  175.688   15.712 -21.52620 19.38713 
1 1 1   -8    4    2 o  275.585   11.701  6136.68  514.346  6419.77  687.482  5776.77  775.179  280.126   15.446  264.233   18.510 15.89301 24.10798 
1 1 1   -8    4    3 o  332.473   14.028  8990.74  743.932  8962.70  907.879  9048.04  1297.86  329.867   17.316  325.781   25.172 4.085632 30.55277 
1 1 1   -8    4    4 o   84.245   7.0213  572.897   93.488  572.897   93.488   0.0000   0.0000   84.245   7.0213  ?   ?  0.000000 7.021303 
1 1 1   -8    4    5 o  173.848   9.6741  2444.04  267.192  2444.04  267.192   0.0000   0.0000  173.848   9.6741  ?   ?  0.000000 9.674057 
1 1 1   -8    4    6 o  152.111   12.578  1895.78  302.441   0.0000   0.0000  1895.78  302.441  ?   ?   152.111   12.578 0.000000 12.57843 
1 1 1   -8    4    7 o  148.433   6.8388  1769.47  161.912  1698.91  182.351  2032.35  351.978  145.064   7.9109  156.680   14.240 -11.61633 16.28970 
1 1 1   -8    4    8 o   72.186   4.8203  419.129   55.181  387.211   58.331  690.919  170.217   69.304   5.3174   91.194   11.993 -21.89012 13.11900 
1 1 1   -8    4    9 o  101.062   7.2435  828.146  115.988  808.471  142.609  866.596  199.358   99.378   9.0978  101.784   12.545 -2.406418 15.49683 
1 1 1   -8    4   10 o  190.325   10.643  2988.70  321.802  2807.09  390.260  3374.52  568.818  182.596   13.495  196.002   18.410 -13.40613 22.82695 
1 1 1   -8    4   11 o   59.815   6.6289  292.988   62.180  269.897   69.182  390.050  141.839   57.090   7.8017   66.748   13.779 -9.657909 15.83467 
1 1 1   -8    4   12 o  146.831   8.9519  1782.30  208.652  1742.14  272.840  1838.88  323.823  143.134   12.063  145.433   14.138 -2.299286 18.58549 
1 1 1   -8    4   13 o   90.988   13.413  728.234  188.821   0.0000   0.0000  728.234  188.821  ?   ?    90.988   13.413 0.000000 13.41291 
1 1 1   -8    4   14 o   22.535   8.4343   32.708   40.879   40.314   42.763 -47.9473  139.259   23.937   8.6835   30.003   13.575 -6.066437 16.11489 
1 1 1   -8    4   15 o   63.785   7.5726  339.421   75.538  312.820   81.901  490.936  195.463   60.781   8.6959   71.282   17.354 -10.50117 19.41110 
1 1 1   -8    4   16 o   25.940   9.2688   50.093   48.509   53.223   50.737   16.779  165.507   26.615   9.4826   35.411   15.472 -8.795111 18.14662 
1 1 1   -8    4   17 o  133.658   12.414  1583.61  261.635  1583.61  261.635   0.0000   0.0000  133.658   12.414  ?   ?  0.000000 12.41431 
1 1 1   -8    4   18 o   51.151   9.4223  227.850   74.041  194.212   78.956  473.132  213.204   46.571   10.833   67.202   19.029 -20.63100 21.89643 
1 1 1   -8    4   19 f   59.478   18.628  392.976  196.463   0.0000   0.0000  392.976  196.463  ?   ?    59.478   18.628 0.000000 18.62762 
1 1 1   -8    4   20 o   77.439   9.4923  533.092  114.790  608.894  145.279  407.121  187.282   80.896   11.590   59.277   18.126 21.61894 21.51457 
1 1 1   -8    4   21 o   65.881   9.4332  399.209   96.297  566.458  148.448  277.701  126.531   74.640   12.938   49.630   14.838 25.00937 19.68633 
1 1 1   -8    5    1 o  210.698   16.383  3663.12  546.239   0.0000   0.0000  3663.12  546.239  ?   ?   210.698   16.383 0.000000 16.38264 
1 1 1   -8    5    2 o  310.409   16.436  7934.67  810.883  7755.47  1093.26  8153.81  1208.97  302.506   22.826  308.625   24.768 -6.118652 33.68223 
1 1 1   -8    5    3 o  252.617   9.4231  5141.89  379.683  4923.66  392.049  8438.34  1523.74  247.053   9.9491  306.914   31.577 -59.86082 33.10709 
1 1 1   -8    5    4 o  186.766   10.375  2827.75  307.847  2827.75  307.847   0.0000   0.0000  186.766   10.375  ?   ?  0.000000 10.37492 
1 1 1   -8    5    5 o   47.527   6.3547  184.315   46.966  216.814   57.033  115.844   82.784   51.479   7.1380   38.045   12.114 13.43332 14.06069 
1 1 1   -8    5    6 o  158.918   7.1476  2030.10  181.175  1953.85  205.331  2298.19  385.001  155.476   8.3100  166.424   14.653 -10.94780 16.84554 
1 1 1   -8    5    7 f  166.811   7.6560  2242.70  203.702  2505.63  295.002  2003.09  281.620  175.175   10.608  156.278   11.376 18.89693 15.55462 
1 1 1   -8    5    8 o   80.921   6.2127  529.710   79.575  663.540  102.585  327.534  126.088   90.426   7.1714   61.818   13.190 28.60855 15.01325 
1 1 1   -8    5    9 o   85.884   7.5902  601.933  102.906  635.883  130.727  546.622  166.858   87.746   9.4918   79.850   13.588 7.895531 16.57462 
1 1 1   -8    5   10 o  131.546   11.458  1449.48  238.020  1449.48  238.020   0.0000   0.0000  131.546   11.458  ?   ?  0.000000 11.45845 
1 1 1   -8    5   11 o   22.878   8.5149   33.643   41.549   37.379   42.979 -19.7301  162.449   23.637   8.6854   34.316   15.149 -10.67810 17.46254 
1 1 1   -8    5   12 o  112.367   8.0475  1042.13  143.279  982.847  164.952  1224.29  289.162  108.316   9.6488  116.469   15.987 -8.153168 18.67332 
1 1 1   -8    5   13 o  120.410   8.1530  1201.41  155.662  1129.18  182.506  1394.20  298.172  115.640   9.9929  124.152   15.387 -8.511810 18.34712 
1 1 1   -8    5   14 o  117.838   8.2853  1155.16  154.736  1108.04  186.272  1260.06  277.941  114.099   10.348  117.729   15.153 -3.630875 18.34926 
1 1 1   -8    5   15 o   51.117   8.6138  223.132   67.733  222.909   72.396  224.697  191.833   50.842   9.2690   49.654   18.332 1.188278 20.54242 
1 1 1   -8    5   16 o   38.706   10.179  132.419   63.681  145.923   67.436   21.177  193.550   40.565   10.380   37.656   16.585 2.909229 19.56495 
1 1 1   -8    5   17 o   80.335   10.059  557.678  126.061  557.678  126.061   0.0000   0.0000   80.335   10.059  ?   ?  0.000000 10.05858 
1 1 1   -8    5   18 o  110.977   9.4245  1060.47  165.245  1163.32  218.934  924.315  251.903  113.440   12.297   96.116   17.056 17.32382 21.02646 
1 1 1   -8    5   19 o   33.784   15.206   8.7310  172.112   0.0000   0.0000   8.7310  172.112  ?   ?    33.784   15.206 0.000000 15.20641 
1 1 1   -8    5   20 o   53.593   11.141  272.942   92.125  309.731  110.634  189.741  166.377   55.857   12.704   42.142   16.681 13.71587 20.96774 
1 1 1   -8    6    1 o  156.431   7.1459  1964.37  178.298  2219.84  267.161  1759.21  239.417  165.440   10.174  147.185   10.262 18.25461 14.45059 
1 1 1   -8    6    2 o  102.557   6.2070  846.175  101.057  759.743  108.174  1438.91  283.280   97.032   7.0372  132.037   13.648 -35.00422 15.35541 
1 1 1   -8    6    3 o  117.993   6.2420  1119.52  117.057  1035.72  127.136  1586.05  299.983  113.344   7.0676  138.553   13.756 -25.20898 15.46538 
1 1 1   -8    6    4 o  120.804   12.075  1200.71  229.547  1200.71  229.547   0.0000   0.0000  120.804   12.075  ?   ?  0.000000 12.07475 
1 1 1   -8    6    5 o  124.283   8.3245  1251.64  164.066  1336.48  258.232  1194.21  212.457  127.076   12.920  120.623   11.169 6.452766 17.07875 
1 1 1   -8    6    6 o   67.211   8.8958  371.870   93.021  380.945  132.846  363.141  130.296   66.995   12.900   65.359   12.956 1.635406 18.28317 
1 1 1   -8    6    7 o   35.641   13.378   81.782  102.994   81.782  102.994   0.0000   0.0000   35.641   13.378  ?   ?  0.000000 13.37817 
1 1 1   -8    6    8 o   80.313   6.7129  524.403   85.204  524.403   85.204   0.0000   0.0000   80.313   6.7129  ?   ?  0.000000 6.712885 
1 1 1   -8    6    9 o   29.481   7.9916   73.146   38.521   69.699   39.719  127.713  158.023   28.868   8.2267   43.248   16.493 -14.37945 18.43116 
1 1 1   -8    6   10 o   26.434   10.820   24.783   72.590   39.761   79.371 -51.8088  179.486   28.748   11.476   34.549   15.542 -5.801435 19.31975 
1 1 1   -8    6   11 o   93.608   17.915  818.633  257.744   0.0000   0.0000  818.633  257.744  ?   ?    93.608   17.915 0.000000 17.91536 
1 1 1   -8    6   12 o   30.283   10.134   73.904   57.579   74.742   59.913   63.767  208.322   30.561   10.337   41.680   17.776 -11.11977 20.56277 
1 1 1   -8    6   13 o   55.871   8.7221  264.861   75.188  248.029   79.815  397.529  224.077   53.672   9.6795   62.874   19.921 -9.201935 22.14811 
1 1 1   -8    6   14 o   43.937   9.4511  167.884   64.268  155.760   66.794  319.161  235.939   42.113   10.078   56.626   20.419 -14.51256 22.77065 
1 1 1   -8    6   15 o   81.233   8.4616  556.499  108.027  565.564  120.711  520.039  242.094   81.350   9.4809   69.947   20.425 11.40282 22.51805 
1 1 1   -8    6   16 o   57.025   9.8605  283.148   86.442  283.148   86.442   0.0000   0.0000   57.025   9.8605  ?   ?  0.000000 9.860485 
1 1 1   -8    6   17 f   91.438   8.7679  711.258  126.308  707.260  145.692  723.356  253.434   90.125   10.321   82.814   19.508 7.311462 22.06981 
1 1 1   -8    6   18 o   35.917   15.959   33.363  183.106   0.0000   0.0000   33.363  183.106  ?   ?    35.917   15.959 0.000000 15.95856 
1 1 1   -8    6   19 o   42.957   12.110  178.985   86.544  224.291  100.316   47.126  171.139   47.608   12.893   34.905   15.472 12.70279 20.13997 
1 1 1   -8    6   20 o   24.593   10.531   22.921   73.640   25.827   96.371   18.844  114.160   27.071   11.818   28.159   12.551 -1.088345 17.23882 
1 1 1   -8    7    1 o  146.977   8.7311  1749.64  203.766  1749.64  203.766   0.0000   0.0000  146.977   8.7311  ?   ?  0.000000 8.731088 
1 1 1   -8    7    2 o   61.653   7.2483  309.865   69.917  309.865   69.917   0.0000   0.0000   61.653   7.2483  ?   ?  0.000000 7.248276 
1 1 1   -8    7    3 f  233.266   8.4376  4394.11  313.933  4191.02  397.822  4729.33  511.100  226.829   10.996  239.385   13.440 -12.55504 17.36499 
1 1 1   -8    7    4 o   27.898   7.8491   64.526   36.397   65.982   38.336   51.215  115.902   28.251   8.0930   34.462   13.829 -6.211658 16.02299 
1 1 1   -8    7    5 o   68.230   6.3525  377.754   68.338  399.218   79.577  317.454  133.378   69.985   7.2332   60.631   14.064 9.353668 15.81538 
1 1 1   -8    7    6 o  149.559   6.9782  1806.39  166.464  1706.33  177.787  2517.68  474.017  144.961   7.7170  170.185   17.722 -25.22395 19.32973 
1 1 1   -8    7    7 o  145.261   7.3865  1714.77  170.576  1738.11  208.376  1667.34  296.981  145.589   9.0177  140.274   13.438 5.315216 16.18325 
1 1 1   -8    7    8 o   42.594   7.6592  151.907   50.122  150.292   52.739  166.978  161.106   42.254   8.1203   46.301   16.846 -4.047207 18.70062 
1 1 1   -8    7    9 o  100.048   7.7196  822.317  122.235  989.916  158.977  579.953  191.176  109.172   9.2159   80.378   15.473 28.79317 18.00976 
1 1 1   -8    7   10 o  159.973   16.944  2331.52  425.772   0.0000   0.0000  2331.52  425.772  ?   ?   159.973   16.944 0.000000 16.94442 
1 1 1   -8    7   11 o  122.208   10.062  1261.40  194.383  1388.51  265.157  1113.73  285.800  125.609   13.443  109.526   16.904 16.08316 21.59776 
1 1 1   -8    7   12 o  138.844   10.248  1635.72  225.345  1729.94  303.640  1520.20  336.216  139.475   13.831  127.535   16.948 11.93970 21.87536 
1 1 1   -8    7   13 o   47.014   12.133  199.051   91.597  219.413   97.420   43.818  268.983   49.269   12.405   43.859   19.422 5.410263 23.04508 
1 1 1   -8    7   14 o   95.593   9.4886  778.559  142.764  807.333  163.413  685.798  293.409   96.471   10.806   78.684   22.338 17.78696 24.81394 
1 1 1   -8    7   15 o   79.145   10.315  543.696  127.117  543.696  127.117   0.0000   0.0000   79.145   10.315  ?   ?  0.000000 10.31483 
1 1 1   -8    7   16 o   86.705   9.2360  643.141  125.765  647.346  140.584  626.291  281.423   86.209   10.437   74.095   22.123 12.11347 24.46123 
1 1 1   -8    7   17 o   22.294   9.7842  -5.0086   66.843  -2.2575   70.888 -27.0710  200.746   23.129   10.115   34.890   15.983 -11.76075 18.91488 
1 1 1   -8    7   18 o   25.991   10.650   34.765   70.425   40.167   80.176   16.519  147.343   27.537   11.333   32.039   14.271 -4.502102 18.22313 
1 1 1   -8    7   19 o   42.542   11.860  180.476   83.498  241.363  106.880   85.115  133.758   48.003   13.431   33.854   14.333 14.14957 19.64270 
1 1 1   -8    8    1 o  122.114   5.6954  1197.34  110.933  1127.34  143.353  1301.83  175.145  117.929   7.6627  126.467   8.7362 -8.538506 11.62058 
1 1 1   -8    8    2 o  124.078   5.6783  1236.61  112.379  1206.59  152.191  1272.60  166.645  121.922   7.8680  125.075   8.4020 -3.152771 11.51086 
1 1 1   -8    8    3 o  135.401   8.1280  1490.44  174.727  1357.61  193.982  2061.62  402.261  128.748   9.5135  155.065   16.518 -26.31700 19.06201 
1 1 1   -8    8    4 o   96.426   6.9793  754.952  106.618  679.132  117.485  1108.85  253.822   91.124   8.1700  114.116   14.256 -22.99202 16.43113 
1 1 1   -8    8    5 o   35.604   8.1008  107.060   44.968  106.658   47.596  110.397  137.218   35.493   8.5162   40.661   15.402 -5.167984 17.59966 
1 1 1   -8    8    6 o   44.273   8.5653  165.293   58.298  207.219   63.104 -78.9204  152.301   49.791   8.2336   30.673   14.002 19.11781 16.24358 
1 1 1   -8    8    7 o  114.794   8.2801  1083.79  150.589  1139.74  200.460  1011.30  228.148  116.461   10.919  108.211   13.513 8.250237 17.37308 
1 1 1   -8    8    8 o   71.348   7.6054  420.611   85.216  468.112   95.692  238.598  187.316   75.135   8.1136   52.098   18.253 23.03748 19.97460 
1 1 1   -8    8    9 o   40.166   8.6837  138.176   54.012  134.687   55.727  192.261  219.397   39.569   9.0290   49.548   19.291 -9.978916 21.29971 
1 1 1   -8    8   10 o   44.880   9.1298  173.273   63.131  198.456   65.779 -120.7219  224.752   48.189   8.8853   35.434   16.472 12.75510 18.71545 
1 1 1   -8    8   11 o   66.959   14.443  411.962  149.715  450.126  181.041  329.404  266.275   68.641   16.696   57.886   21.553 10.75504 27.26361 
1 1 1   -8    8   12 o   76.357   13.611  528.817  159.697  627.916  191.317  301.114  290.004   82.232   15.144   55.989   22.067 26.24372 26.76346 
1 1 1   -8    8   13 o  106.194   11.817  992.345  196.766  1222.67  258.542  675.311  303.333  115.560   14.334   77.206   22.949 38.35452 27.05805 
1 1 1   -8    8   14 o   44.159   14.232  179.742  114.001  179.742  114.001   0.0000   0.0000   44.159   14.232  ?   ?  0.000000 14.23229 
1 1 1   -8    8   15 o   67.979   12.460  419.478  130.123  419.478  130.123   0.0000   0.0000   67.979   12.460  ?   ?  0.000000 12.46011 
1 1 1   -8    8   16 o   79.741   10.355  562.340  128.599  588.082  149.299  488.334  253.144   80.259   12.034   63.923   21.245 16.33645 24.41640 
1 1 1   -8    8   17 o   29.188   13.210 -16.5190  131.960   0.0000   0.0000 -16.5190  131.960  ?   ?    29.188   13.210 0.000000 13.20977 
1 1 1   -8    8   18 o   27.517   11.202   47.505   77.269  104.138   95.526 -59.6781  131.417   33.995   12.857   26.574   12.433 7.421373 17.88533 
1 1 1   -8    9    1 o  133.228   5.9047  1430.06  125.476  1473.50  184.857  1392.95  170.867  134.188   8.6834  130.618   8.2437 3.569519 11.97329 
1 1 1   -8    9    2 o   45.876   5.4622  171.715   39.184  129.966   48.277  252.314   67.078   39.308   7.9728   55.210   7.8372 -15.90273 11.17972 
1 1 1   -8    9    3 f   60.141   4.9428  292.684   46.995  254.065   60.113  353.386   75.365   55.596   6.9294   65.604   7.3276 -10.00787 10.08510 
1 1 1   -8    9    4 o  135.114   7.1337  1486.29  153.194  1428.30  172.960  1697.42  330.008  131.988   8.2572  139.738   15.043 -7.750626 17.16040 
1 1 1   -8    9    5 o   50.047   6.9856  207.252   54.243  195.027   57.334  311.519  167.441   48.338   7.6943   58.395   16.968 -10.05676 18.63064 
1 1 1   -8    9    6 o   46.683   8.4712  184.273   60.754  212.810   64.997 -13.1534  170.960   50.272   8.4023   35.318   15.569 14.95451 17.69170 
1 1 1   -8    9    7 o   73.919   7.8408  453.190   91.033  485.947  101.666  320.706  204.459   76.323   8.4954   58.155   19.082 18.16800 20.88763 
1 1 1   -8    9    8 o   49.025   7.8692  202.357   59.452  194.094   61.694  309.893  222.574   47.826   8.3936   56.933   19.899 -9.106590 21.59690 
1 1 1   -8    9    9 o  107.148   8.4243  957.469  142.813  1093.17  174.341  680.676  248.990  113.738   9.7029   82.931   19.202 30.80750 21.51423 
1 1 1   -8    9   10 o   20.589   8.5389   11.580   45.999   7.0935   46.854  131.128  241.873   20.251   8.5236   46.313   19.423 -26.06256 21.21085 
1 1 1   -8    9   11 o   87.584   13.574  694.242  183.485  671.246  226.637  737.989  312.591   82.778   17.701   81.326   23.045 1.451859 29.05888 
1 1 1   -8    9   12 o   65.634   18.718  442.972  205.533  442.972  205.533   0.0000   0.0000   65.634   18.718  ?   ?  0.000000 18.71771 
1 1 1   -8    9   13 o   98.976   13.721  897.119  210.784  1108.85  274.052  590.440  329.823  107.214   16.559   69.621   24.230 37.59309 29.34757 
1 1 1   -8    9   14 o   78.967   15.541  598.569  188.780  598.569  188.780   0.0000   0.0000   78.967   15.541  ?   ?  0.000000 15.54148 
1 1 1   -8    9   15 o   38.181   17.679 -37.5904  255.068   0.0000   0.0000 -37.5904  255.068  ?   ?    38.181   17.679 0.000000 17.67864 
1 1 1   -8    9   16 o   38.185   14.755  129.583  127.593   0.0000   0.0000  129.583  127.593  ?   ?    38.185   14.755 0.000000 14.75494 
1 1 1   -8    9   17 o   25.930   11.080   23.198   81.233   1.4129  113.988   45.679  115.796   27.887   12.477   30.706   13.178 -2.818253 18.14758 
1 1 1   -8    9   18 o   31.411   11.642   92.980   77.509  138.281  108.652   46.037  110.604   36.229   13.710   29.255   12.717 6.974451 18.69999 
1 1 1   -8   10    1 o   63.616   7.8153  335.074   77.633  168.360  178.275  374.086   86.239   46.959   17.606   67.139   8.2251 -20.17973 19.43254 
1 1 1   -8   10    2 o   39.553   6.0003  129.342   36.666   88.213   45.355  206.932   62.296   32.211   8.6466   49.670   8.1456 -17.45935 11.87911 
1 1 1   -8   10    3 o   99.584   5.7600  804.885   91.100  744.807  113.537  913.482  152.647   95.190   7.5396  104.734   9.2321 -9.543434 11.91958 
1 1 1   -8   10    4 f   63.115   8.0390  331.990   79.091  376.583   88.008  144.785  180.324   67.151   8.4006   44.942   17.492 22.20901 19.40446 
1 1 1   -8   10    5 f  108.891   7.5602  976.879  130.494  1022.35  154.430  863.344  244.024  110.783   8.8125   96.930   16.367 13.85284 18.58824 
1 1 1   -8   10    6 o   89.349   7.4434  659.660  105.114  672.584  116.668  603.935  242.261   89.883   8.2291   78.078   19.509 11.80560 21.17326 
1 1 1   -8   10    7 o   79.830   7.2562  527.373   91.384  501.156   97.555  715.145  261.081   77.500   8.0073   84.555   19.721 -7.054329 21.28416 
1 1 1   -8   10    8 o   73.523   14.149  493.614  159.908  500.528  214.702  485.001  239.634   70.820   18.722   68.449   20.409 2.370682 27.69600 
1 1 1   -8   10    9 o   45.761   16.930  181.332  163.762  195.838  211.118  159.418  259.483   48.284   18.889   48.141   20.149 0.1429672 27.61839 
1 1 1   -8   10   10 o   28.285   10.288   59.316   60.088   59.316   60.088   0.0000   0.0000   28.285   10.288  ?   ?  0.000000 10.28828 
1 1 1   -8   10   11 f   95.034   9.3576  771.380  140.003  879.891  158.350  382.814  299.648  101.125   9.9460   58.925   22.655 42.20015 24.74185 
1 1 1   -8   10   12 o   41.434   17.084  114.962  182.614  191.448  224.938 -32.9079  312.761   47.479   19.190   42.558   19.660 4.920631 27.47291 
1 1 1   -8   10   13 o   66.859   18.564  468.526  205.002  656.532  252.339  103.569  351.577   77.926   20.152   47.893   21.629 30.03294 29.56174 
1 1 1   -8   10   14 o   54.507   21.050  346.232  259.582   0.0000   0.0000  346.232  259.582  ?   ?    54.507   21.050 0.000000 21.05009 
1 1 1   -8   10   15 o   52.688   12.479  267.650  103.254  661.247  222.531  159.662  116.560   76.692   18.422   40.506   14.379 36.18625 23.36963 
1 1 1   -8   10   16 o   54.723   11.827  289.705  100.224  646.045  203.943  176.246  115.079   75.574   17.293   41.278   14.315 34.29573 22.44941 
1 1 1   -8   10   17 o   26.369   11.039   41.253   77.904  119.177  111.779 -32.3470  108.634   34.596   13.679   24.768   11.492 9.828726 17.86616 
1 1 1   -8   11    1 o   37.037   6.3483  114.612   36.153  110.539   48.393  119.757   54.386   35.870   8.5748   37.236   9.2085 -1.366821 12.58267 
1 1 1   -8   11    2 o   15.693   6.5707   4.0756   27.610 -10.7224   35.708   26.076   43.539   15.960   7.0714   22.009   8.5870 -6.049197 11.12391 
1 1 1   -8   11    3 o   52.049   6.4491  224.103   52.394  160.143   57.012  571.580  132.885   43.262   8.5651   81.710   10.434 -38.44719 13.49955 
1 1 1   -8   11    4 o  139.917   9.1796  1642.55  203.727  1642.55  203.727   0.0000   0.0000  139.917   9.1796  ?   ?  0.000000 9.179649 
1 1 1   -8   11    5 o   98.517   9.1852  818.830  142.669  818.830  142.669   0.0000   0.0000   98.517   9.1852  ?   ?  0.000000 9.185194 
1 1 1   -8   11    6 o   24.959   9.0708   44.522   46.694   44.522   46.694   0.0000   0.0000   24.959   9.0708  ?   ?  0.000000 9.070817 
1 1 1   -8   11    7 f  106.846   8.9337  962.231  150.853  1064.25  181.344  733.030  271.814  111.424   10.321   84.019   20.471 27.40482 22.92555 
1 1 1   -8   11    8 o   49.240   8.9160  209.048   67.447  193.657   69.296  485.895  293.895   47.110   9.5491   65.482   22.867 -18.37265 24.78099 
1 1 1   -8   11    9 o   27.733   10.123   56.793   58.241   69.756   59.478 -245.1833  287.073   29.551   10.289   35.832   17.219 -6.281174 20.05866 
1 1 1   -8   11   10 o   35.344   10.354  110.309   62.125  105.932   63.423  213.966  308.635   34.721   10.533   50.759   21.642 -16.03841 24.06886 
1 1 1   -8   11   11 o   37.451   10.894  125.224   68.988  115.963   70.691  310.463  316.165   36.188   11.148   54.878   22.535 -18.69006 25.14189 
1 1 1   -8   11   12 o   83.350   11.799  624.255  152.477  808.796  173.999   13.649  316.506   95.069   11.723   43.447   19.964 51.62225 23.15143 
1 1 1   -8   11   13 o   40.087   16.125  133.856  157.986   74.547  238.264  180.392  211.054   40.592   18.109   44.479   18.356 -3.886581 25.78486 
1 1 1   -8   11   14 o   44.670   13.247  198.206  101.161  553.451  242.016  122.998  111.356   65.852   20.683   36.879   13.897 28.97290 24.91832 
1 1 1   -8   11   15 o   36.258   13.131  127.097   97.730  501.910  222.193   37.192  108.822   61.280   19.882   29.436   12.705 31.84389 23.59468 
1 1 1   -8   11   16 o   29.403   11.517   74.317   78.548  146.817  118.211   16.999  105.108   36.791   14.206   26.963   12.028 9.827778 18.61432 
1 1 1   -8   12    1 o   33.802   8.8992   99.042   48.639  101.215   49.721   50.736  234.402   34.153   9.0005   42.031   18.387 -7.877388 20.47198 
1 1 1   -8   12    2 o   92.678   6.3053  705.158   92.653  652.493  110.687  828.447  169.354   88.400   7.9346   97.744   11.057 -9.343781 13.60952 
1 1 1   -8   12    3 o   28.474   7.8154   69.346   36.572   26.226   44.565  158.284   64.002   22.102   8.6696   42.533   9.6549 -20.43084 12.97608 
1 1 1   -8   12    4 o   48.512   8.2547  200.708   61.585  199.645   63.806  215.186  235.501   48.254   8.6057   49.919   19.818 -1.665485 21.60595 
1 1 1   -8   12    5 o   65.185   8.0892  358.375   82.297  364.652   86.561  299.325  265.495   65.593   8.4717   54.945   21.269 10.64745 22.89420 
1 1 1   -8   12    6 o   61.065   8.9658  319.663   84.727  323.474   88.564  278.514  290.999   61.248   9.3629   53.773   21.794 7.475670 23.72027 
1 1 1   -8   12    7 o   27.769   10.003   58.441   56.608   58.850   57.788   48.744  281.523   27.930   10.100   43.639   19.560 -15.70811 22.01412 
1 1 1   -8   12    8 o   76.012   8.3538  490.223   99.611  509.257  105.758  340.623  296.496   77.278   8.7334   56.068   22.244 21.20981 23.89703 
1 1 1   -8   12    9 o   84.590   10.814  629.635  142.566  766.035  161.243  141.045  305.172   93.200   11.063   47.493   20.873 45.70704 23.62368 
1 1 1   -8   12   10 o   47.497   10.819  203.222   80.133  192.342   82.621  375.742  329.003   45.970   11.339   57.272   23.187 -11.30240 25.81116 
1 1 1   -8   12   11 o   83.393   9.2643  602.580  121.145  630.028  131.227  444.273  315.156   84.837   9.8829   59.222   23.104 25.61571 25.12860 
1 1 1   -8   12   12 o   51.409   10.067  239.582   79.596  297.195   93.643   89.586  151.095   56.987   10.695   36.523   15.336 20.46372 18.69695 
1 1 1   -8   12   13 o   32.364   10.523   95.442   62.232  142.784   78.231   13.853  102.700   38.565   11.698   27.682   12.139 10.88284 16.85823 
1 1 1   -8   12   14 o   22.767   10.711 -63.2062   99.881   0.0000   0.0000 -63.2062   99.881  ?   ?    22.767   10.711 0.000000 10.71130 
1 1 1   -8   12   15 o   24.670   10.693   22.368   77.743   29.867  111.609   15.300  108.355   28.086   12.470   27.001   12.117 1.084829 17.38717 
1 1 1   -8   13    1 o  103.750   9.0362  913.763  148.041  913.763  148.041   0.0000   0.0000  103.750   9.0362  ?   ?  0.000000 9.036176 
1 1 1   -8   13    2 o   96.100   6.1847  759.719   94.296  662.525  106.846  1102.07  200.527   89.024   7.5974  112.012   11.382 -22.98834 13.68465 
1 1 1   -8   13    3 o   65.726   6.0080  356.419   62.288  301.928   77.427  456.371  104.863   59.506   8.3906   72.916   9.2226 -13.41070 12.46828 
1 1 1   -8   13    4 o   24.151   9.3544   35.282   51.379   36.045   52.261   13.259  280.800   24.364   9.4350   42.188   19.163 -17.82455 21.35990 
1 1 1   -8   13    5 o   21.729   8.9495   16.706   50.048   17.922   50.804 -23.2014  291.106   21.990   9.0322   41.427   19.077 -19.43679 21.10678 
1 1 1   -8   13    6 o   30.825   10.008   80.976   56.292   81.749   57.287   59.329  303.265   30.981   10.097   44.408   20.068 -13.42751 22.46543 
1 1 1   -8   13    7 o   45.790   9.5530  185.020   67.514  164.544   68.905  677.181  337.813   42.877   10.220   72.594   24.545 -29.71667 26.58789 
1 1 1   -8   13    8 o   20.892   9.1231  -4.5303   57.473 -15.4110   58.476  304.528  311.655   20.170   8.9867   53.755   22.254 -33.58459 24.00022 
1 1 1   -8   13    9 o   45.279   10.714  186.177   76.174  198.984   78.423 -27.5831  320.392   46.834   10.729   41.847   19.524 4.987404 22.27744 
1 1 1   -8   13   10 o   40.847   10.748  154.355   70.972  158.002   75.154  124.299  215.755   41.160   11.165   41.428   17.885 -0.2686005 21.08409 
1 1 1   -8   13   11 o   43.152   11.620  178.476   81.765  178.476   81.765   0.0000   0.0000   43.152   11.620  ?   ?  0.000000 11.62041 
1 1 1   -8   13   12 o   42.708   11.667  178.320   81.730  467.653  129.647 -12.4949  105.286   69.506   12.136   26.162   11.824 43.34353 16.94336 
1 1 1   -8   13   13 f   29.530   12.660   52.809  106.662   0.0000   0.0000   52.809  106.662  ?   ?    29.530   12.660 0.000000 12.65979 
1 1 1   -8   14    1 o   53.139   6.8042  237.124   56.347  174.091   65.972  407.109  108.337   44.327   9.6082   67.955   10.320 -23.62849 14.10000 
1 1 1   -8   14    2 f   48.896   7.1273  202.338   53.952  147.268   63.247  349.486  103.386   40.603   9.8636   62.602   10.741 -21.99951 14.58259 
1 1 1   -8   14    3 o   63.219   8.4206  342.418   82.798  342.903   85.828  335.908  314.394   63.087   8.7663   54.879   22.497 8.208069 24.14424 
1 1 1   -8   14    4 f   77.066   9.0752  511.859  109.416  533.556  116.399  347.126  320.729   78.429   9.4985   55.339   22.708 23.09027 24.61436 
1 1 1   -8   14    5 o   98.497   8.6843  827.760  135.038  822.917  144.346  861.719  382.232   97.685   9.3795   79.260   26.095 18.42558 27.72914 
1 1 1   -8   14    6 o   81.012   9.0092  565.334  114.442  582.656  121.228  423.461  346.936   81.963   9.4458   58.253   23.727 23.70984 25.53836 
1 1 1   -8   14    7 o   51.625   9.9873  238.177   79.264  233.792   81.569  312.495  335.816   50.919   10.395   52.705   22.525 -1.786106 24.80833 
1 1 1   -8   14    8 o   45.970   11.078  197.030   80.274  225.818   84.828 -49.7033  248.340   49.303   11.059   36.372   17.041 12.93084 20.31505 
1 1 1   -8   14    9 o   53.398   10.996  266.870   90.532  462.410  118.160 -11.0885  140.877   70.849   10.797   29.939   13.589 40.91032 17.35656 
1 1 1   -8   14   10 o   34.137   15.713   8.6822  197.224   8.6822  197.224   0.0000   0.0000   34.137   15.713  ?   ?  0.000000 15.71309 
1 1 1   -8   14   11 o   33.624   13.137  104.403  102.023  170.880  205.853   82.757  117.464   39.910   17.350   32.555   13.585 7.355461 22.03546 
1 1 1   -8   14   12 o   34.227   12.769  122.348   93.543  122.348   93.543   0.0000   0.0000   34.227   12.769  ?   ?  0.000000 12.76873 
1 1 1   -8   15    1 o   74.960   10.319  497.162  120.102  202.097  325.652  543.614  129.210   48.917   21.529   78.195   10.636 -29.27739 24.01313 
1 1 1   -8   15    2 o   36.185   11.756  117.688   77.679 -130.8024  333.117  131.978   79.882   39.755   18.953   37.999   11.874 1.756351 22.36505 
1 1 1   -8   15    3 o   37.673   17.507 -46.0418  253.589 -43.6143  368.940 -48.2156  349.138   43.064   20.359   42.198   19.906 0.8657341 28.47349 
1 1 1   -8   15    4 o   67.064   21.728  560.556  265.435  566.702  376.908  554.508  373.875   61.930   24.907   61.500   24.781 0.4298134 35.13517 
1 1 1   -8   15    5 o   42.394   18.066  148.298  214.886   56.743  277.172  286.237  340.214   41.019   18.787   50.011   22.008 -8.992416 28.93616 
1 1 1   -8   15    6 o   33.566   14.730   43.976  151.460   26.835  184.124   79.847  266.364   34.818   15.695   40.516   18.504 -5.697445 24.26353 
1 1 1   -8   15    7 o   44.084   11.375  186.880   80.517  186.880   80.517   0.0000   0.0000   44.084   11.375  ?   ?  0.000000 11.37488 
1 1 1   -8   15    8 o   37.393   11.282  135.455   72.912  135.455   72.912   0.0000   0.0000   37.393   11.282  ?   ?  0.000000 11.28249 
1 1 1   -8   15    9 o   28.210   10.750   65.913   67.099   65.913   67.099   0.0000   0.0000   28.210   10.750  ?   ?  0.000000 10.75003 
1 1 1   -8   15   10 o   38.032   10.369  144.291   64.629  170.867   78.627   88.936  113.476   40.461   11.590   31.783   13.315 8.678186 17.65267 
1 1 1   -8   16    1 o   51.861   7.4830  232.210   60.109  164.392   72.904  376.179  106.222   41.845   10.837   63.907   10.806 -22.06240 15.30382 
1 1 1   -8   16    2 o   58.884   7.1101  297.034   65.427  254.494   79.156  388.775  116.243   52.911   9.7382   63.965   11.829 -11.05422 15.32195 
1 1 1   -8   16    3 o   20.434   9.0020  -4.1883   57.062   4.1720   58.230 -206.3247  286.326   21.344   9.2530   33.513   16.357 -12.16866 18.79299 
1 1 1   -8   16    4 o   34.089   10.503  109.029   62.752   99.574   64.707  258.434  257.219   32.760   10.734   45.730   19.634 -12.97057 22.37642 
1 1 1   -8   16    5 o   28.640   10.208   71.142   58.802   77.117   60.890 -11.5357  226.507   29.519   10.402   34.504   16.200 -4.985270 19.25217 
1 1 1   -8   16    6 o   33.346   10.641  106.253   63.844  123.284   67.287 -47.5409  202.197   35.631   10.858   31.711   15.016 3.919420 18.53069 
1 1 1   -8   16    7 o   28.844   10.337   76.005   60.381   80.673   66.270   53.183  146.525   29.615   10.800   31.649   14.154 -2.033390 17.80364 
1 1 1   -8   16    8 o   39.815   11.693  168.411   79.143  168.411   79.143   0.0000   0.0000   39.815   11.693  ?   ?  0.000000 11.69303 
1 1 1   -8   17    1 o   22.618   9.0772   30.783   49.944 -20.5918   65.059  104.505   77.935   20.236   9.2043   33.074   11.756 -12.83797 14.93049 
1 1 1   -8   17    2 o   28.595   9.7168   74.232   52.943   38.509   68.376  127.710   83.660   25.422   10.464   35.635   12.214 -10.21295 16.08372 
1 1 1   -8   17    3 o   33.903   11.263  113.998   71.146  118.852   75.178   72.344  220.229   34.446   11.579   35.451   16.419 -1.005295 20.09141 
1 1 1   -8   17    4 o   53.768   11.342  292.576   94.211  422.161  115.186   30.713  163.742   64.555   11.614   31.033   14.297 33.52156 18.41944 
1 1 1   -8   17    5 f   41.441   11.645  183.206   80.159  324.852  107.145   3.1420  120.805   54.761   12.537   26.772   12.314 27.98905 17.57291 
1 1 1   -8   18    1 o   27.138   9.3540   70.614   49.099   45.761   64.963  103.728   74.985   24.867   10.214   31.383   11.481 -6.515636 15.36678 
1 1 1   -7  -18    3 o   56.240   12.749  318.620  111.721  129.014  124.987  1072.27  249.186   36.723   14.482   98.349   16.467 -61.62590 21.92958 
1 1 1   -7  -18    4 o   30.340   13.290   37.151  122.825   37.151  122.825   0.0000   0.0000   30.340   13.290  ?   ?  0.000000 13.29044 
1 1 1   -7  -18    5 o   29.122   10.825   71.873   67.112   12.544  124.634   96.101   79.645   29.068   13.023   32.406   11.836 -3.337118 17.59814 
1 1 1   -7  -18    6 o   30.369   11.521   78.822   76.853   0.0000   0.0000   78.822   76.853  ?   ?    30.369   11.521 0.000000 11.52108 
1 1 1   -7  -17    1 o   36.264   15.220   83.814  148.704   83.814  148.704   0.0000   0.0000   36.264   15.220  ?   ?  0.000000 15.21989 
1 1 1   -7  -17    2 o   33.422   14.625   33.005  148.382   33.005  148.382   0.0000   0.0000   33.422   14.625  ?   ?  0.000000 14.62504 
1 1 1   -7  -17    3 o   54.876   11.142  276.663   94.198   55.410  151.031  417.527  120.509   34.866   15.009   67.348   11.639 -32.48151 18.99288 
1 1 1   -7  -17    4 o   43.170   11.533  174.258   80.926   12.251  169.159  222.340   92.155   33.971   15.199   48.586   11.970 -14.61474 19.34669 
1 1 1   -7  -17    5 o   54.541   10.846  271.901   91.032  101.536  193.791  320.137  103.116   39.647   17.032   58.935   11.382 -19.28784 20.48524 
1 1 1   -7  -17    6 o   52.882   10.773  256.143   87.785   43.127  215.801  298.382   96.096   38.001   17.073   57.063   10.956 -19.06175 20.28626 
1 1 1   -7  -17    7 o   46.253   11.416  200.892   83.709  106.089  236.398  214.484   89.509   41.221   18.233   47.574   11.842 -6.352886 21.74087 
1 1 1   -7  -17    8 f   40.584   18.253   89.261  247.445   89.261  247.445   0.0000   0.0000   40.584   18.253  ?   ?  0.000000 18.25330 
1 1 1   -7  -17    9 o   31.018   11.358   81.678   73.416 -20.4861  232.425   93.001   77.377   35.579   16.610   32.490   11.696 3.089520 20.31439 
1 1 1   -7  -17   10 o   23.389   9.9865   15.776   65.891  -5.3760  173.192   19.356   71.249   32.073   14.749   24.377   10.396 7.696108 18.04449 
1 1 1   -7  -17   11 o   65.878   12.639  435.305  127.972  247.622  138.110  1574.67  340.286   46.270   15.694  111.807   19.806 -65.53761 25.27039 
1 1 1   -7  -16    1 o   60.391   10.644  323.688   98.781  148.443  237.081  360.501  108.662   45.268   19.120   63.518   11.131 -18.25053 22.12373 
1 1 1   -7  -16    2 o   42.433   12.194  164.958   86.913   91.862  289.813  172.181   91.107   45.219   20.085   43.244   12.502 1.975632 23.65809 
1 1 1   -7  -16    3 o   74.836   11.393  498.131  131.702   62.808  302.838  599.668  146.257   44.877   20.188   82.158   11.474 -37.28118 23.22076 
1 1 1   -7  -16    4 o   66.025   10.145  381.196  103.421  422.811  329.278  376.642  108.934   60.116   23.570   65.227   10.852 -5.110588 25.94839 
1 1 1   -7  -16    5 o   39.049   11.569  137.545   77.186   0.0000   0.0000  137.545   77.186  ?   ?    39.049   11.569 0.000000 11.56948 
1 1 1   -7  -16    6 o  105.848   10.449  977.808  174.110  1065.77  385.291  955.237  195.175   92.029   25.411  103.155   12.092 -11.12552 28.14159 
1 1 1   -7  -16    7 o   28.588   10.796   58.245   67.282   80.546  322.681   57.232   68.794   45.534   20.628   28.618   10.890 16.91576 23.32559 
1 1 1   -7  -16    8 o   32.834   9.6272   95.258   53.687   80.216   81.736  106.673   71.200   32.085   11.942   34.717   11.254 -2.631958 16.40938 
1 1 1   -7  -16    9 o   22.151   8.8992   24.211   48.059   51.424   75.907   6.0052   62.087   28.526   11.275   22.472   9.6471 6.053413 14.83857 
1 1 1   -7  -16   10 o   48.370   7.8711  201.999   58.638  281.091   97.481  157.152   73.404   55.176   11.451   41.266   10.965 13.91017 15.85476 
1 1 1   -7  -16   11 o   40.706   8.4620  146.490   53.149  175.459   84.645  127.635   68.289   42.981   11.927   37.172   10.846 5.808994 16.12082 
1 1 1   -7  -16   12 o   53.755   7.5909  249.611   63.274  311.115  100.399  209.087   81.495   57.656   11.321   47.204   11.024 10.45261 15.80172 
1 1 1   -7  -16   13 o   20.009   8.4794   10.071   46.881   50.572   72.415 -19.1508   61.510   27.372   10.950   19.953   9.0256 7.418333 14.18995 
1 1 1   -7  -16   14 o   44.245   8.7368  179.153   59.470  187.668   86.910  171.656   81.551   42.871   12.153   41.235   11.801 1.635864 16.93956 
1 1 1   -7  -15    1 o   59.688   26.011  304.772  465.013   0.0000   0.0000  304.772  465.013  ?   ?    59.688   26.011 0.000000 26.01068 
1 1 1   -7  -15    2 o   71.269   10.984  441.593  120.851  296.236  465.362  452.105  125.144   59.477   25.967   71.976   11.271 -12.49943 28.30707 
1 1 1   -7  -15    3 o   37.677   11.648  123.649   77.105   88.773  415.628  124.892   78.467   52.053   23.511   37.863   11.758 14.18997 26.28737 
1 1 1   -7  -15    4 o   72.831   9.0351  449.256  102.703  803.187  461.192  430.788  105.349   78.782   28.526   71.069   9.5339 7.712479 30.07731 
1 1 1   -7  -15    5 o   91.019   10.742  714.135  152.947  511.178  438.603  742.231  163.191   66.435   26.816   92.453   11.302 -26.01855 29.10014 
1 1 1   -7  -15    6 o  208.193   11.612  3750.84  384.071  4137.06  805.798  3637.30  436.891  188.360   27.643  202.053   13.636 -13.69272 30.82349 
1 1 1   -7  -15    7 o   46.159   8.2566  181.826   58.557  169.661   84.345  193.146   81.360   43.490   11.841   46.595   11.105 -3.104576 16.23317 
1 1 1   -7  -15    8 o   31.936   9.4200   87.821   51.266  131.028   78.875   56.215   67.459   38.517   11.760   28.672   10.814 9.844971 15.97632 
1 1 1   -7  -15    9 o   88.728   6.8670  651.461   96.427  802.685  161.096  567.028  120.373   96.210   10.678   81.444   9.4414 14.76652 14.25330 
1 1 1   -7  -15   10 o  137.030   12.939  1692.30  279.460   0.0000   0.0000  1692.30  279.460  ?   ?   137.030   12.939 0.000000 12.93919 
1 1 1   -7  -15   11 f   26.137   9.1724   53.590   47.314   63.325   70.278   45.521   63.987   29.431   11.050   26.807   10.424 2.623772 15.19070 
1 1 1   -7  -15   12 o   39.882   11.396  146.682   76.111  162.832   83.693   69.466  182.998   41.782   11.954   37.931   16.423 3.851276 20.31332 
1 1 1   -7  -15   13 o   23.944   10.053   18.755   64.907   18.649   72.606   19.177  144.838   24.968   10.565   32.372   14.297 -7.403988 17.77749 
1 1 1   -7  -15   14 o   28.073   9.4068   67.523   49.612  132.619   78.403   24.053   64.070   37.517   11.770   24.189   10.058 13.32862 15.48267 
1 1 1   -7  -15   15 o   23.552   9.0816   38.211   48.258   53.291   71.630   25.677   65.303   27.598   10.938   24.230   10.122 3.368488 14.90288 
1 1 1   -7  -15   16 o   16.450   7.5799 -25.9279   46.056 -10.5267   63.104 -43.4824   67.371   20.603   9.2461   19.129   8.9341 1.474438 12.85719 
1 1 1   -7  -14    1 o  143.990   13.879  1842.80  314.816  1269.00  445.165  2416.88  445.270  105.427   26.502  160.083   17.737 -54.65536 31.88970 
1 1 1   -7  -14    2 o   62.296   9.4218  330.854   90.695  521.584  429.710  321.962   92.786   68.007   26.843   61.271   9.8264 6.736366 28.58467 
1 1 1   -7  -14    3 o   36.665   11.158  116.274   71.094  314.934  410.868  110.143   72.183   59.754   25.200   35.872   11.300 23.88192 27.61785 
1 1 1   -7  -14    4 o   97.811   11.713  830.317  179.095   0.0000   0.0000  830.317  179.095  ?   ?    97.811   11.713 0.000000 11.71264 
1 1 1   -7  -14    5 f   65.611   8.9847  364.661   91.555  530.688  400.350  355.499   94.048   68.288   26.202   64.593   9.4045 3.694862 27.83898 
1 1 1   -7  -14    6 o   47.335   10.028  195.307   73.359   55.808  382.486  200.635   74.747   50.025   22.578   47.969   10.089 2.055660 24.73006 
1 1 1   -7  -14    7 o   86.966   6.7484  622.907   92.876  766.304  163.983  555.185  112.693   94.101   11.142   81.153   8.8496 12.94776 14.22869 
1 1 1   -7  -14    8 o   41.879   7.7206  149.028   49.672  171.847   75.707  131.780   65.820   44.053   10.847   38.713   10.426 5.339550 15.04525 
1 1 1   -7  -14    9 o   62.522   6.6175  323.451   64.989  361.429  100.294  295.962   85.327   64.712   10.042   58.708   9.4315 6.003830 13.77677 
1 1 1   -7  -14   10 o   49.465   7.4054  205.788   56.630  249.109   87.791  174.916   74.111   53.206   10.715   44.470   10.599 8.735676 15.07144 
1 1 1   -7  -14   11 o   82.370   6.8337  560.968   88.971  687.710  152.934  496.127  109.388   88.902   11.021   76.360   9.1642 12.54172 14.33373 
1 1 1   -7  -14   12 o   77.090   6.5429  491.224   79.691  469.580  113.038  512.610  112.366   73.767   9.8535   77.433   9.2829 -3.666512 13.53749 
1 1 1   -7  -14   13 o   82.907   6.6240  570.525   86.864  564.377  124.879  576.288  120.905   80.560   9.9287   81.725   9.4495 -1.164665 13.70665 
1 1 1   -7  -14   14 o   63.742   7.3406  343.922   73.268  457.049  125.304  285.150   90.317   70.925   11.468   56.360   10.431 14.56499 15.50219 
1 1 1   -7  -14   15 o   17.789   7.8812  -9.5044   44.347   1.3002   64.832 -19.0058   60.796   22.374   9.7314   20.117   9.0478 2.257236 13.28770 
1 1 1   -7  -14   16 o   29.842   10.875   74.036   67.179   77.010   71.411   51.150  198.098   30.438   11.194   36.564   16.397 -6.126150 19.85392 
1 1 1   -7  -14   17 o   47.938   8.2423  205.897   60.750  211.194   86.708  200.789   85.141   46.066   11.760   44.892   11.753 1.173866 16.62624 
1 1 1   -7  -13    1 o   43.054   10.741  161.997   73.517 -56.7921  384.287  170.309   74.900   48.103   22.065   44.145   10.740 3.958389 24.53952 
1 1 1   -7  -13    2 o   43.942   10.601  168.436   73.441   42.598  366.223  173.708   74.963   50.142   22.404   44.611   10.677 5.531483 24.81856 
1 1 1   -7  -13    3 o  148.775   10.209  1862.02  240.788  2279.49  556.139  1765.71  267.123  148.616   24.301  143.654   11.761 4.961441 26.99783 
1 1 1   -7  -13    4 o   98.140   8.8398  803.189  136.889  1056.82  406.968  770.832  145.359   98.482   25.653   95.733   9.6512 2.749252 27.40807 
1 1 1   -7  -13    5 o   78.403   9.8259  520.512  120.179   95.521  330.573  585.237  129.007   50.089   21.876   83.148   9.9234 -33.05909 24.02167 
1 1 1   -7  -13    6 o  138.170   10.346  1613.11  226.353  1634.83  445.506  1605.56  262.802  126.555   22.914  136.368   12.212 -9.812569 25.96477 
1 1 1   -7  -13    7 o  102.802   9.7783  891.964  158.406  718.478  373.527  930.006  174.913   79.581   25.774  104.468   10.646 -24.88702 27.88611 
1 1 1   -7  -13    8 f   18.575   8.3182 -19.2196   50.787  306.317  372.424 -25.3882   51.266   58.805   24.335   18.176   8.2291 40.62915 25.68846 
1 1 1   -7  -13    9 o  128.815   10.285  1410.41  209.556  1357.61  423.568  1427.53  241.135  111.827   24.430  128.266   11.923 -16.43983 27.18458 
1 1 1   -7  -13   10 o   65.569   8.7355  363.721   89.087  466.873  363.386  357.125   91.891   64.990   24.957   64.790   9.1464 0.2007675 26.58047 
1 1 1   -7  -13   11 o   22.654   8.1986   36.410   38.088   56.879   58.986   21.771   49.881   27.946   10.189   22.422   9.0458 5.523945 13.62517 
1 1 1   -7  -13   12 o   81.298   6.2194  543.037   80.037  568.093  118.430  521.972  108.587   81.764   9.2433   78.555   8.8187 3.208488 12.77532 
1 1 1   -7  -13   13 f   64.835   6.9438  349.364   70.692  547.114  135.627  275.602   82.833   79.147   11.044   56.486   9.5333 22.66150 14.58982 
1 1 1   -7  -13   14 o   47.488   7.4073  190.711   54.275  216.778   82.407  170.742   72.128   49.328   10.775   43.798   10.467 5.530224 15.02253 
1 1 1   -7  -13   15 o   26.385   8.9655   56.438   45.073   43.819   65.439   67.827   62.172   26.766   10.503   29.299   10.491 -2.532871 14.84511 
1 1 1   -7  -13   16 f   69.361   6.7954  404.510   74.214  397.048  103.619  412.370  106.343   66.782   10.038   68.029   10.108 -1.247185 14.24554 
1 1 1   -7  -13   17 o   26.212   9.2479   55.785   48.144   62.230   67.198   48.987   69.008   28.543   10.786   27.255   10.757 1.288534 15.23358 
1 1 1   -7  -13   18 o   33.040   9.2752  100.830   50.883  112.219   70.466   88.422   73.552   34.341   11.199   31.446   11.391 2.895256 15.97436 
1 1 1   -7  -12    1 o   59.514   8.9112  298.023   81.988  298.675  342.923  297.984   84.437   59.691   23.846   59.409   9.2087 0.2820702 25.56190 
1 1 1   -7  -12    2 o  147.328   9.6153  1807.57  224.712  1911.23  476.471  1777.92  254.833  139.956   22.076  145.104   11.095 -5.148117 24.70703 
1 1 1   -7  -12    3 o  156.077   10.483  2043.73  259.453   0.0000   0.0000  2043.73  259.453  ?   ?   156.077   10.483 0.000000 10.48288 
1 1 1   -7  -12    4 o   73.785   7.9102  450.784   91.643  618.161  327.987  436.611   95.444   77.112   24.055   72.428   8.4189 4.683990 25.48559 
1 1 1   -7  -12    5 o   90.619   7.7709  677.122  111.234  1178.77  389.994  632.699  116.054  107.918   23.336   87.320   8.4378 20.59778 24.81479 
1 1 1   -7  -12    6 f   50.269   6.4603  208.553   50.601  219.832   75.039  199.149   68.524   50.683   9.6346   48.308   9.2296 2.374725 13.34206 
1 1 1   -7  -12    7 o   75.588   6.2239  466.946   74.372  550.289  122.578  418.391   93.561   80.791   9.7065   70.797   8.4525 9.993347 12.87096 
1 1 1   -7  -12    8 o   36.175   7.3248  110.702   40.814  109.789   59.578  111.510   56.026   35.705   10.041   35.961   9.5913 -0.2559052 13.88588 
1 1 1   -7  -12    9 o  100.394   7.0477  827.642  112.140  918.421  186.500  776.235  140.344  103.413   11.502   96.214   9.2595 7.198990 14.76566 
1 1 1   -7  -12   10 o   70.799   6.5735  412.145   73.385  505.227  132.181  370.670   88.232   76.467   11.167   66.430   8.5238 10.03735 14.04815 
1 1 1   -7  -12   11 o   31.454   8.2171   84.891   41.678   85.724   62.306   84.217   56.070   32.150   10.533   31.637   9.9583 0.5131454 14.49529 
1 1 1   -7  -12   12 o   86.026   6.7591  609.692   91.997  698.192  154.345  560.925  114.574   89.856   10.999   81.516   8.9599 8.340660 14.18631 
1 1 1   -7  -12   13 o   65.470   5.9833  352.263   61.790  344.156   87.837  360.205   86.939   63.597   8.9032   65.234   8.5623 -1.636936 12.35233 
1 1 1   -7  -12   14 o   58.637   8.9569  293.974   81.114  480.124  376.950  284.936   83.060   64.369   25.224   57.534   9.3738 6.834637 26.90948 
1 1 1   -7  -12   15 o   61.253   6.4762  310.884   62.314  330.060   93.984  295.842   83.240   61.691   9.8851   58.654   9.2002 3.037292 13.50403 
1 1 1   -7  -12   16 o   90.480   6.6760  679.037   95.667  746.951  152.742  635.197  122.719   92.374   10.556   86.119   9.0704 6.254616 13.91785 
1 1 1   -7  -12   17 o   20.211   8.3271   14.777   43.347   0.7172   61.247   28.887   61.358   21.840   9.4789   24.519   9.9816 -2.678474 13.76521 
1 1 1   -7  -12   18 o   43.788   8.2088  168.644   55.226  164.946   77.865  172.388   78.341   41.775   11.378   42.735   11.315 -0.9602394 16.04633 
1 1 1   -7  -12   19 o   96.780   7.6058  810.837  116.462  878.790  174.618  756.390  156.304   95.987   11.644   89.561   11.186 6.426361 16.14597 
1 1 1   -7  -11    1 o   34.810   10.325  102.163   61.444 -83.7330  311.142  109.707   62.678   44.359   20.158   35.946   10.363 8.412796 22.66562 
1 1 1   -7  -11    2 o   71.516   24.052  498.740  324.359   0.0000   0.0000  498.740  324.359  ?   ?    71.516   24.052 0.000000 24.05214 
1 1 1   -7  -11    3 o   97.965   23.020  937.322  353.618   0.0000   0.0000  937.322  353.618  ?   ?    97.965   23.020 0.000000 23.02045 
1 1 1   -7  -11    4 o   52.320   9.6577  232.169   77.625 -40.0211  284.922  253.992   80.677   43.997   19.703   54.804   9.5780 -10.80739 21.90726 
1 1 1   -7  -11    5 o   86.022   8.4012  610.980  113.800  507.926  274.563  632.356  125.046   72.365   21.907   87.269   9.1181 -14.90464 23.72922 
1 1 1   -7  -11    6 o  104.380   6.3574  885.662  105.340  942.698  156.984  838.945  142.075  106.568   9.3295  100.652   8.9428 5.915665 12.92333 
1 1 1   -7  -11    7 o   40.243   6.9973  135.306   43.284  172.807   67.348  108.916   56.497   44.898   9.6887   35.679   9.6811 9.219063 13.69646 
1 1 1   -7  -11    8 o  111.944   6.1353  1018.52  109.130  1186.68  186.890  931.515  134.428  119.116   9.9271  106.348   7.9832 12.76842 12.73887 
1 1 1   -7  -11    9 o  156.508   8.0464  2016.14  200.185  2180.76  329.989  1920.27  251.814  158.785   13.148  151.086   10.515 7.699081 16.83514 
1 1 1   -7  -11   10 o   56.319   8.6443  267.397   75.171  254.451   77.680  458.174  298.190   54.712   9.2299   66.994   23.054 -12.28192 24.83313 
1 1 1   -7  -11   11 o   46.195   9.5752  183.939   68.235  185.920   70.208  150.150  289.922   46.380   9.7975   50.292   21.187 -3.912155 23.34267 
1 1 1   -7  -11   12 o   80.738   6.0159  532.730   76.917  599.093  120.164  486.665  100.114   84.407   9.0676   76.292   8.3643 8.114899 12.33624 
1 1 1   -7  -11   13 o   29.364   8.1491   73.618   39.514   69.879   59.458   76.577   52.881   29.765   10.292   30.313   9.6852 -0.5473919 14.13224 
1 1 1   -7  -11   14 o   74.295   5.9649  452.621   70.090  462.401  101.432  443.685   96.964   73.957   8.7694   72.530   8.5456 1.427139 12.24454 
1 1 1   -7  -11   15 o   22.270   8.1694   34.232   38.001   35.620   54.539   32.923   52.979   24.731   9.6214   24.189   9.4626 0.5421276 13.49489 
1 1 1   -7  -11   16 o   33.787   10.615   98.408   63.746   77.132  383.977   99.011   64.643   49.407   22.429   33.898   10.695 15.50951 24.84903 
1 1 1   -7  -11   17 o   57.353   6.7865  274.999   60.879  242.907   82.253  313.877   90.533   52.393   10.210   59.937   9.8094 -7.543736 14.15845 
1 1 1   -7  -11   18 o   22.158   8.5344   30.772   42.581   37.460   61.392   24.572   59.109   25.435   10.112   23.767   9.7500 1.667810 14.04694 
1 1 1   -7  -11   19 o   82.145   7.1528  572.896   92.783  590.765  130.671  554.727  131.767   80.855   10.371   77.857   10.910 2.997742 15.05321 
1 1 1   -7  -11   20 o   27.227   9.4886   64.092   50.590   0.2355   67.331  146.876   76.663   22.200   9.7793   38.619   11.550 -16.41958 15.13420 
1 1 1   -7  -10    1 o  116.964   8.5400  1118.77  158.221  1156.00  325.564  1107.26  181.038  113.999   18.542  115.872   9.8902 -1.873009 21.01481 
1 1 1   -7  -10    2 o   50.905   9.1107  217.312   71.258   0.0000   0.0000  217.312   71.258  ?   ?    50.905   9.1107 0.000000 9.110735 
1 1 1   -7  -10    3 o   52.864   8.8453  233.373   71.948  268.027  245.339  230.112   75.257   57.507   20.809   52.358   9.3549 5.149632 22.81470 
1 1 1   -7  -10    4 o  214.230   10.411  3770.50  355.752  3662.30  568.384  3840.19  456.150  205.136   17.540  213.766   13.447 -8.630280 22.10131 
1 1 1   -7  -10    5 o  196.538   9.4854  3160.55  297.349  3411.92  596.743  3077.52  342.958  195.875   19.353  192.688   11.207 3.187042 22.36424 
1 1 1   -7  -10    6 o  110.058   6.1999  980.285  108.393  1002.73  162.899  962.451  145.204  110.311   9.3462  108.371   8.4676 1.939873 12.61161 
1 1 1   -7  -10    7 o   36.303   7.0744  110.344   39.491  121.634   60.505  101.964   52.124   37.766   9.9173   34.668   9.2536 3.097973 13.56400 
1 1 1   -7  -10    8 o   81.360   5.7092  536.570   73.620  586.791  111.350  497.568   98.127   84.341   8.3885   77.713   8.0323 6.627975 11.61401 
1 1 1   -7  -10    9 f   22.813   7.7251   39.706   33.463   41.285   50.285   38.450   44.830   25.181   9.3682   24.055   8.8657 1.126160 12.89820 
1 1 1   -7  -10   10 o   79.385   5.4073  511.108   68.059  521.678   99.315  501.749   93.453   79.455   7.9430   78.021   7.6063 1.433899 10.99759 
1 1 1   -7  -10   11 o   55.109   5.8514  248.666   50.647  273.693   77.409  229.934   66.971   56.977   8.8015   52.284   8.3085 4.692234 12.10362 
1 1 1   -7  -10   12 o   37.440   6.8566  117.739   39.437  144.414   59.450   96.776   52.702   40.924   9.3166   33.604   9.4417 7.319958 13.26446 
1 1 1   -7  -10   13 o   92.681   5.8293  699.854   85.735  699.144  118.475  700.635  124.224   91.706   8.1856   91.612   8.6020 0.9380341E-01 11.87432 
1 1 1   -7  -10   14 o  131.943   9.1832  1461.39  192.057  1355.17  205.073  2219.33  547.812  126.251   10.273  143.074   24.910 -16.82365 26.94522 
1 1 1   -7  -10   15 o   76.339   6.1898  478.637   74.720  476.408  110.917  480.490  101.103   74.729   9.5220   75.522   8.5434 -0.7932892 12.79287 
1 1 1   -7  -10   16 o   62.550   6.3642  323.320   62.610  311.845   85.292  336.729   92.198   60.332   9.1504   62.555   9.5426 -2.223042 13.22092 
1 1 1   -7  -10   17 o   85.799   6.6991  608.358   90.951  612.877  128.695  603.849  128.554   84.534   9.7217   83.859   9.7956 0.6752319 13.80097 
1 1 1   -7  -10   18 o   28.361   10.417   60.052   61.823   0.0000   0.0000   60.052   61.823  ?   ?    28.361   10.417 0.000000 10.41747 
1 1 1   -7  -10   19 o   53.938   7.1673  247.462   60.135  225.510   82.425  272.441   87.927   49.644   10.723   54.875   10.427 -5.230873 14.95676 
1 1 1   -7  -10   20 o   35.510   9.0897  114.333   51.701  113.324   71.230  115.457   75.161   34.945   11.249   35.235   11.570 -0.2892761 16.13679 
1 1 1   -7  -10   21 o   40.810   9.1363  154.916   57.989  133.566   81.061  177.295   82.991   36.450   12.018   41.820   11.883 -5.369968 16.90045 
1 1 1   -7   -9    1 o   82.651   9.9742  563.266  128.833   0.0000   0.0000  563.266  128.833  ?   ?    82.651   9.9742 0.000000 9.974220 
1 1 1   -7   -9    2 o   48.273   8.9843  194.619   66.630  299.488  237.313  185.645   69.422   60.246   20.572   47.003   9.5848 13.24230 22.69495 
1 1 1   -7   -9    3 o  189.039   9.1099  2896.75  274.682  3116.82  554.622  2825.23  316.183  190.651   18.470  185.831   10.713 4.820465 21.35205 
1 1 1   -7   -9    4 f  148.994   8.6346  1802.98  204.320  1797.42  359.044  1805.65  248.477  145.811   15.685  148.445   10.563 -2.633972 18.91005 
1 1 1   -7   -9    5 o  118.737   7.4852  1142.20  141.036  1169.01  280.163  1133.10  163.227  117.312   15.340  117.928   8.7400 -0.6160965 17.65532 
1 1 1   -7   -9    6 o  183.465   7.2179  2716.71  211.217  2765.38  309.011  2674.04  289.368  183.560   10.599  180.739   10.078 2.820999 14.62561 
1 1 1   -7   -9    7 o   21.093   7.7081   29.267   33.785   53.600   52.294   11.835   44.262   27.289   9.6371   20.543   8.4335 6.745903 12.80616 
1 1 1   -7   -9    8 o  101.924   5.5884  838.177   90.504  952.055  147.633  769.613  114.554  107.809   8.6585   97.212   7.4446 10.59668 11.41889 
1 1 1   -7   -9    9 o   44.128   6.2058  160.135   42.472  248.955   71.083  110.819   52.967   54.674   8.4216   36.117   9.1760 18.55634 12.45485 
1 1 1   -7   -9   10 o   57.658   5.9283  271.171   53.744  326.617   87.507  237.590   68.101   62.503   9.0402   53.353   8.2701 9.149567 12.25235 
1 1 1   -7   -9   11 o  100.528   7.0565  825.891  112.430  887.313  175.872  783.443  146.207  102.551   10.920   96.918   9.5835 5.633347 14.52895 
1 1 1   -7   -9   12 o   17.128   6.9290   10.697   29.355   20.369   43.252   2.4370   39.971   21.269   8.4776   18.428   7.8207 2.840117 11.53398 
1 1 1   -7   -9   13 o   68.940   5.6590  387.448   61.678  420.488   92.708  361.211   82.613   70.971   8.3493   65.825   8.0353 5.146866 11.58784 
1 1 1   -7   -9   14 o   58.435   5.7326  279.517   52.743  283.877   75.651  275.393   73.573   58.062   8.4139   57.210   8.3053 0.8514442 11.82255 
1 1 1   -7   -9   15 o   68.712   5.9057  386.722   64.096  355.404   87.700  422.630   93.907   64.862   8.6960   70.910   8.4705 -6.047417 12.13956 
1 1 1   -7   -9   16 o   35.234   9.8127  108.229   57.189  104.138   58.059  241.525  331.419   34.611   9.9725   54.080   22.711 -19.46923 24.80389 
1 1 1   -7   -9   17 o   78.035   6.2586  501.168   77.243  442.078   98.241  596.848  125.011   72.222   8.7035   83.579   9.5489 -11.35680 12.92021 
1 1 1   -7   -9   18 o   47.371   7.2528  189.276   53.056  155.597   70.382  233.605   80.748   41.796   10.555   51.542   10.183 -9.745380 14.66649 
1 1 1   -7   -9   19 o   27.748   8.8482   65.232   44.152   66.986   61.062   63.311   63.917   29.081   10.398   28.843   10.593 0.2380314 14.84359 
1 1 1   -7   -9   20 o   41.431   8.5695  151.910   54.761  168.767   78.288  135.761   76.626   42.426   11.348   38.134   11.580 4.292435 16.21321 
1 1 1   -7   -9   21 o   33.515   9.3862  103.225   52.173   90.562   71.199  117.911   76.672   31.806   11.244   35.259   11.691 -3.452486 16.22024 
1 1 1   -7   -9   22 o   16.831   7.7754 -27.8568   48.926 -48.3944   73.531 -11.5408   65.539   19.724   9.2511   20.806   9.3725 -1.081615 13.16910 
1 1 1   -7   -8    1 o  235.673   13.161  4552.75  492.767  4145.19  570.315  5753.19  978.786  223.337   16.118  257.185   24.143 -33.84718 29.02885 
1 1 1   -7   -8    2 o   57.636   7.7998  271.931   69.862  578.327  239.704  243.489   73.032   81.635   18.798   54.304   8.7273 27.33084 20.72477 
1 1 1   -7   -8    3 o  124.767   8.4193  1259.47  166.568  1177.14  275.840  1306.72  208.970  118.802   14.883  126.618   10.440 -7.815552 18.18009 
1 1 1   -7   -8    4 o  160.815   8.2703  2088.41  211.419  2262.42  420.659  2029.60  244.549  164.585   16.236  158.148   9.7422 6.437759 18.93420 
1 1 1   -7   -8    5 o   93.233   6.4017  700.829   94.621  1311.28  316.844  641.057   99.145  124.769   16.312   89.045   7.0380 35.72394 17.76516 
1 1 1   -7   -8    6 o  126.485   6.3632  1287.76  127.966  1290.14  185.420  1285.59  176.828  125.949   9.2956  125.835   8.8668 0.1133652 12.84633 
1 1 1   -7   -8    7 o   39.833   6.8687  131.212   42.064  182.275   66.593   97.312   54.259   46.641   9.2781   34.155   9.5744 12.48534 13.33234 
1 1 1   -7   -8    8 o  105.844   5.3267  901.150   89.640  917.080  129.292  886.405  124.391  106.294   7.6777  104.531   7.5107 1.762779 10.74043 
1 1 1   -7   -8    9 o   32.487   7.1034   88.480   35.782   78.569   52.254   97.231   49.101   31.033   9.5884   33.968   8.9407 -2.934212 13.11006 
1 1 1   -7   -8   10 o   29.469   7.2260   73.064   33.704  119.214   54.066   43.730   43.105   37.483   9.1282   24.721   8.7475 12.76228 12.64291 
1 1 1   -7   -8   11 o   56.982   7.4864  268.093   66.395  377.612  203.887  255.101   70.223   64.130   18.749   55.375   8.1983 8.754818 20.46314 
1 1 1   -7   -8   12 o   77.366   5.4442  485.215   66.754  494.849   95.264  475.922   93.567   77.481   7.8153   75.964   7.8347 1.516594 11.06623 
1 1 1   -7   -8   13 o  164.430   6.9268  2202.51  181.667  2132.87  240.713  2294.67  276.905  160.111   9.4677  165.268   10.560 -5.156479 14.18256 
1 1 1   -7   -8   14 o   98.938   6.0938  797.836   95.698  754.870  125.312  857.955  148.230   95.344   8.3236  101.214   9.2854 -5.869408 12.46996 
1 1 1   -7   -8   15 o  107.121   6.3273  937.644  107.629  821.884  134.942  1140.04  178.432   99.252   8.6092  116.343   9.7039 -17.09100 12.97243 
1 1 1   -7   -8   16 o   63.221   6.1656  328.760   61.381  379.644   94.744  291.954   80.579   66.851   9.1236   58.581   8.9041 8.269768 12.74844 
1 1 1   -7   -8   17 o   51.027   6.4535  216.289   51.350  162.995   64.019  312.439   85.990   43.202   9.5449   60.387   9.2198 -17.18546 13.27068 
1 1 1   -7   -8   18 o   51.467   9.6826  230.522   76.568  240.468   78.337   17.714  362.350   52.587   9.6967   46.988   21.506 5.598591 23.59112 
1 1 1   -7   -8   19 o  110.430   7.7261  1019.79  135.228  1003.17  180.038  1041.31  204.837  107.335   10.657  108.114   12.085 -0.7794800 16.11282 
1 1 1   -7   -8   20 o   65.356   6.8600  359.279   70.446  329.973   92.632  399.475  108.487   60.992   9.8583   66.765   10.537 -5.773102 14.42953 
1 1 1   -7   -8   21 o   68.327   7.3534  399.180   78.878  319.649   94.094  587.188  144.670   59.188   10.344   79.207   11.812 -20.01918 15.70098 
1 1 1   -7   -8   22 o   25.300   9.4570   50.848   51.361   46.573   71.892   55.305   73.404   26.605   10.815   27.582   11.027 -0.9769573 15.44552 
1 1 1   -7   -7    1 o  142.294   10.518  1643.40  237.018  1597.43  324.738  1695.80  346.728  139.081   14.869  143.159   15.428 -4.077759 21.42706 
1 1 1   -7   -7    2 o   54.015   18.974  217.787  202.492  217.787  202.492   0.0000   0.0000   54.015   18.974  ?   ?  0.000000 18.97449 
1 1 1   -7   -7    3 o  154.837   8.3123  1932.20  204.537  1675.47  287.284  2196.12  291.276  143.121   12.717  164.435   11.172 -21.31369 16.92745 
1 1 1   -7   -7    4 f  102.556   7.2858  848.110  118.406  798.065  218.120  869.019  140.987   97.906   14.398  103.597   8.6103 -5.691154 16.77574 
1 1 1   -7   -7    5 f  165.060   10.597  2211.16  277.513  2120.97  361.110  2341.27  433.717  160.523   14.252  167.892   16.406 -7.369476 21.73175 
1 1 1   -7   -7    6 o   64.404   12.626  348.735  125.060  781.318  173.470 -119.4212  180.462   97.537   11.363   32.994   15.129 64.54262 18.92126 
1 1 1   -7   -7    7 o   60.711   6.9215  299.733   65.827  260.217   67.711  980.408  281.024   56.368   7.7351  107.536   16.945 -51.16889 18.62692 
1 1 1   -7   -7    8 o   92.388   6.1206  687.838   89.683  713.901  133.890  666.628  120.782   93.560   9.0867   90.516   8.4642 3.043999 12.41810 
1 1 1   -7   -7    9 o  128.737   5.6570  1329.99  116.159  1389.16  174.816  1283.22  155.434  130.817   8.4230  125.874   7.7800 4.943062 11.46627 
1 1 1   -7   -7   10 o  220.743   8.6090  3954.12  303.114  4231.03  481.420  3772.25  390.158  225.208   13.464  213.903   11.477 11.30473 17.69198 
1 1 1   -7   -7   11 o   80.228   5.5417  520.165   70.480  542.552  102.645  500.195   96.946   81.375   8.0122   78.136   7.8867 3.238396 11.24258 
1 1 1   -7   -7   12 o   78.645   6.0019  502.048   74.720  507.179  105.054  496.795  106.298   78.359   8.5438   77.478   8.7553 0.8817673 12.23324 
1 1 1   -7   -7   13 o   22.884   7.3441   41.766   30.380   73.264   45.796   17.011   40.600   29.667   8.9396   20.382   8.1826 9.285070 12.11902 
1 1 1   -7   -7   14 o  112.885   10.448  1074.71  185.988   0.0000   0.0000  1074.71  185.988  ?   ?   112.885   10.448 0.000000 10.44812 
1 1 1   -7   -7   15 o   40.376   6.4380  135.806   40.068  152.020   57.886  120.891   55.519   42.094   8.8998   37.406   9.3351 4.687706 12.89775 
1 1 1   -7   -7   16 o   55.201   6.0030  250.555   52.002  203.642   66.831  322.550   82.791   48.805   8.9136   61.823   8.6313 -13.01765 12.40777 
1 1 1   -7   -7   17 o   72.126   6.1426  427.301   69.993  390.944   93.157  474.432  106.065   67.939   8.8036   74.805   9.0754 -6.865349 12.64381 
1 1 1   -7   -7   18 o   56.570   6.4671  265.344   57.304  200.797   69.688  400.111  100.697   48.074   9.4252   68.293   9.5016 -20.21916 13.38337 
1 1 1   -7   -7   19 o   85.856   9.9935  634.993  134.292  695.309  144.325  245.834  366.596   89.699   10.273   54.061   23.327 35.63805 25.48844 
1 1 1   -7   -7   20 f   41.558   8.0594  149.556   51.495  108.772   66.834  209.139   80.781   34.972   10.850   48.080   10.798 -13.10810 15.30754 
1 1 1   -7   -7   21 o  143.024   14.152  1985.20  318.615  1985.20  318.615   0.0000   0.0000  143.024   14.152  ?   ?  0.000000 14.15232 
1 1 1   -7   -7   22 o   22.318   9.1294   24.515   51.638   28.299   67.131   19.031   80.813   24.682   10.282   25.482   10.974 -0.8003044 15.03834 
1 1 1   -7   -6    1 o  222.763   18.126  4100.48  638.448   0.0000   0.0000  4100.48  638.448  ?   ?   222.763   18.126 0.000000 18.12586 
1 1 1   -7   -6    2 o   90.149   8.1398  657.230  115.778  622.958  219.055  670.516  136.385   85.953   16.579   90.828   9.5575 -4.875366 19.13653 
1 1 1   -7   -6    3 o  280.563   12.155  6362.78  543.943  6409.23  957.896  6340.67  660.822  276.723   21.881  278.761   14.916 -2.038147 26.48148 
1 1 1   -7   -6    4 o  272.017   11.676  5977.15  506.577  5539.39  716.149  6415.54  716.666  259.322   17.415  279.776   16.128 -20.45328 23.73606 
1 1 1   -7   -6    5 o  141.313   7.5259  1605.95  169.019  1450.29  254.139  1729.41  226.330  133.372   12.077  146.255   9.7581 -12.88310 15.52689 
1 1 1   -7   -6    6 o  292.456   10.313  6899.10  481.086  7010.34  699.374  6799.18  662.815  292.594   15.037  288.790   14.389 3.803101 20.81231 
1 1 1   -7   -6    8 o  184.514   7.3106  2734.59  215.154  2732.45  306.385  2736.68  302.206  183.460   10.514  183.649   10.359 -0.1891937 14.76009 
1 1 1   -7   -6    9 o  157.057   9.8255  2004.07  244.899   0.0000   0.0000  2004.07  244.899  ?   ?   157.057   9.8255 0.000000 9.825458 
1 1 1   -7   -6   10 o   59.413   5.0843  284.934   47.717  289.298   67.960  280.691   67.013   59.494   7.3159   58.585   7.3320 0.9082069 10.35758 
1 1 1   -7   -6   11 o   98.402   7.3210  786.193  114.082  703.195  121.365  1416.15  334.361   92.796   8.2869  128.191   16.753 -35.39498 18.69096 
1 1 1   -7   -6   12 o   67.275   5.2918  366.073   56.325  335.159   73.065  411.349   88.424   63.940   7.2949   70.745   7.9754 -6.805222 10.80847 
1 1 1   -7   -6   13 f   20.882   7.0719   32.988   28.043   4.3590   39.723   61.432   39.594   18.655   7.8498   27.334   8.3292 -8.679819 11.44528 
1 1 1   -7   -6   14 o   88.184   5.8265  631.659   81.491  543.289  101.578  791.241  136.502   81.106   7.9543   97.644   8.8610 -16.53808 11.90748 
1 1 1   -7   -6   15 f  103.085   9.9736  895.049  161.940   0.0000   0.0000  895.049  161.940  ?   ?   103.085   9.9736 0.000000 9.973646 
1 1 1   -7   -6   16 o  103.568   6.8728  880.272  112.890  846.273  150.695  923.754  170.420  100.248   9.5394  104.275   10.385 -4.026314 14.10108 
1 1 1   -7   -6   17 o   83.565   6.4518  573.603   85.328  573.368  118.411  573.856  123.068   82.355   9.1700   82.190   9.5667 0.1653824 13.25183 
1 1 1   -7   -6   18 o   49.833   6.5615  206.714   50.885  200.309   69.626  214.058   74.552   48.043   9.4226   49.566   9.7774 -1.522327 13.57877 
1 1 1   -7   -6   19 o   26.969   8.6946   60.030   42.543   67.978   57.873   50.684   62.753   29.252   10.151   27.497   10.416 1.755850 14.54423 
1 1 1   -7   -6   20 o   56.552   9.1234  276.740   79.494  248.598   80.658  1230.79  469.632   53.197   9.8693   93.766   28.708 -40.56932 30.35697 
1 1 1   -7   -6   21 o   74.822   6.7626  470.192   79.834  429.559  104.342  527.566  123.988   69.743   9.6373   76.816   10.386 -7.073608 14.16839 
1 1 1   -7   -6   22 o   50.696   8.3242  226.562   64.973  195.431   85.744  268.543   99.570   44.979   11.803   52.710   12.099 -7.730446 16.90285 
1 1 1   -7   -6   23 o   31.309   9.9540   93.004   55.909  140.964   87.426   59.818   72.724   36.928   12.487   27.790   11.019 9.137983 16.65360 
1 1 1   -7   -5    1 o  280.166   14.993  6385.73  667.587  6839.28  1073.26  6099.50  852.598  285.825   23.757  271.813   19.802 14.01257 30.92746 
1 1 1   -7   -5    2 o  203.669   9.2589  3329.94  300.780  3187.55  467.628  3430.42  392.819  197.699   14.940  205.921   12.012 -8.221298 19.16996 
1 1 1   -7   -5    3 o  128.932   7.1851  1335.19  147.175  1364.12  270.260  1322.99  175.477  129.240   13.300  128.140   8.6360 1.100128 15.85812 
1 1 1   -7   -5    4 o   80.469   6.9983  522.339   88.929  515.243  169.013  525.056  104.575   78.633   13.988   80.502   8.2614 -1.868599 16.24563 
1 1 1   -7   -5    5 o  258.662   10.807  5389.02  445.874  6279.98  1019.35  5178.23  495.823  273.314   23.615  253.190   12.278 20.12404 26.61555 
1 1 1   -7   -5    6 o  138.957   6.2777  1545.54  139.138  1542.42  195.875  1548.72  197.680  138.279   8.9286  138.550   8.9938 -0.2717590 12.67315 
1 1 1   -7   -5    8 o  120.401   5.7114  1160.44  109.682  1149.92  152.574  1171.69  157.787  119.367   8.0608  120.461   8.2621 -1.093559 11.54293 
1 1 1   -7   -5    9 o   30.368   6.6515   76.849   31.327   72.378   45.539   80.865   43.162   29.800   8.8997   31.185   8.4618 -1.385351 12.28036 
1 1 1   -7   -5   10 o  288.872   10.563  6772.37  486.718  6879.47  714.433  6679.60  664.881  287.829   15.620  284.239   14.716 3.590210 21.46039 
1 1 1   -7   -5   11 o  161.128   6.7678  2089.48  173.933  2125.64  246.978  2053.90  244.992  161.495   9.6319  158.704   9.7251 2.790833 13.68767 
1 1 1   -7   -5   12 o  128.270   6.8053  1331.20  138.734  1299.08  210.365  1355.92  184.557  125.436   10.614  128.762   9.0435 -3.326530 13.94424 
1 1 1   -7   -5   13 o   25.786   8.3873   52.583   39.532   45.826   40.630  172.588  171.218   24.744   8.5102   47.472   17.352 -22.72777 19.32635 
1 1 1   -7   -5   14 o   23.589   7.2056   45.472   29.606   29.859   40.531   63.330   43.348   22.170   8.3773   27.861   8.7538 -5.690825 12.11645 
1 1 1   -7   -5   15 o   36.563   6.5944  111.870   37.042   96.090   50.397  130.412   54.630   33.523   9.1634   38.993   8.9705 -5.469360 12.82328 
1 1 1   -7   -5   16 o   73.965   8.2734  456.494   95.933   0.0000   0.0000  456.494   95.933  ?   ?    73.965   8.2734 0.000000 8.273357 
1 1 1   -7   -5   17 o  100.633   6.7140  831.396  107.149  851.963  158.849  814.225  145.141  100.128   10.084   98.274   9.3731 1.853638 13.76710 
1 1 1   -7   -5   18 o   40.932   7.0825  141.355   44.565  122.592   59.447  165.430   67.338   37.412   9.8330   43.440   9.9344 -6.028133 13.97789 
1 1 1   -7   -5   19 o   80.288   6.2994  530.713   80.023  449.232   97.654  697.275  139.620   72.858   8.5668   90.179   9.8679 -17.32047 13.06769 
1 1 1   -7   -5   20 o   26.913   8.9712   58.946   45.127   56.329   58.408   62.823   71.079   27.679   10.132   29.643   11.116 -1.964069 15.04090 
1 1 1   -7   -5   21 o   50.507   7.7722  219.097   60.606  268.108   87.695  174.287   83.853   54.546   10.460   43.191   11.826 11.35450 15.78798 
1 1 1   -7   -5   22 o   19.453   8.4704  -1.0394   49.227 -27.5831   63.456   39.076   78.010   19.862   9.0556   27.164   11.179 -7.302361 14.38651 
1 1 1   -7   -5   23 f   30.547   12.370   73.986   93.667   0.0000   0.0000   73.986   93.667  ?   ?    30.547   12.370 0.000000 12.37033 
1 1 1   -7   -4    1 o  465.731   24.562 18052.17  1818.18 18697.67  2763.58 17559.55  2414.25  461.056   37.916  451.040   33.804 10.01608 50.79679 
1 1 1   -7   -4    2 o  305.744   16.058  7605.65  780.363  8397.69  1326.44  7186.41  965.040  316.042   26.560  295.283   20.619 20.75882 33.62399 
1 1 1   -7   -4    3 o  193.656   8.6025  3006.21  265.717  3434.68  579.716  2892.25  298.972  204.523   17.952  189.536   9.9240 14.98697 20.51278 
1 1 1   -7   -4    4 o  270.961   14.136  5954.46  608.846  6855.54  1114.44  5571.09  726.915  286.111   24.662  260.885   17.571 25.22623 30.28110 
1 1 1   -7   -4    5 o  120.844   7.9176  1175.10  151.768  1064.95  196.865  1336.48  238.282  114.538   10.908  128.258   11.779 -13.72029 16.05394 
1 1 1   -7   -4    6 o   42.455   7.0749  148.177   46.223  257.540  113.104  126.250   50.645   55.353   13.027   38.935   8.4017 16.41851 15.50162 
1 1 1   -7   -4    7 o  186.472   9.7742  2804.52  289.700  5924.72  1156.77  2595.72  299.236  262.186   28.099  179.217   10.514 82.96947 30.00153 
1 1 1   -7   -4    8 o  323.458   15.867  8556.18  818.601 12860.74  2292.30  7927.00  876.387  372.642   39.152  309.886   17.806 62.75647 43.01070 
1 1 1   -7   -4   10 o  301.370   11.116  7368.46  534.327  7394.62  758.355  7342.68  752.978  298.839   15.968  297.826   15.908 1.013641 22.53991 
1 1 1   -7   -4   11 f  234.301   10.023  4454.62  374.568  4878.46  747.234  4312.38  432.881  238.659   19.809  229.456   11.868 9.203522 23.09201 
1 1 1   -7   -4   12 o  213.000   9.2953  3688.99  315.797  3335.50  415.430  4172.86  486.045  200.292   13.075  223.682   13.689 -23.38965 18.93036 
1 1 1   -7   -4   13 o   59.403   5.3041  285.901   49.727  227.705   63.684  376.821   79.600   52.421   7.8587   67.800   7.4854 -15.37921 10.85313 
1 1 1   -7   -4   14 o   49.055   7.8164  200.647   59.106  212.097   62.868  113.487  173.458   50.391   8.0960   43.141   17.046 7.250557 18.87079 
1 1 1   -7   -4   15 o   62.380   5.7066  317.234   56.151  289.326   74.669  353.555   85.184   58.873   8.1721   65.105   8.3989 -6.232426 11.71851 
1 1 1   -7   -4   16 o   95.213   6.1428  739.469   92.791  646.533  114.637  916.057  158.020   88.210   8.2434  104.424   9.5947 -16.21387 12.64957 
1 1 1   -7   -4   17 o   23.524   9.3535   26.949   52.533   0.0000   0.0000   26.949   52.533  ?   ?    23.524   9.3535 0.000000 9.353501 
1 1 1   -7   -4   18 f   82.809   6.1703  562.492   80.914  520.527  108.064  616.040  122.071   78.540   8.7764   85.338   9.1089 -6.797844 12.64901 
1 1 1   -7   -4   19 o   26.937   8.5392   60.275   41.169   44.167   54.632   81.441   62.627   25.790   9.7305   31.416   10.569 -5.626657 14.36594 
1 1 1   -7   -4   20 o   66.088   6.7324  362.738   69.977  422.892  106.354  316.815   92.925   69.960   9.7999   60.303   10.012 9.656906 14.01016 
1 1 1   -7   -4   21 o   93.831   9.4915  765.084  140.099  771.319  151.539  728.396  367.565   93.525   10.331   71.461   25.516 22.06390 27.52836 
1 1 1   -7   -4   22 o   23.199   9.2514   30.374   51.531   14.625   66.741   53.622   81.086   23.689   10.081   28.856   11.571 -5.166582 15.34678 
1 1 1   -7   -4   23 o   33.355   10.652  106.385   63.974  150.557   86.145   52.069   95.526   38.472   12.369   29.050   12.196 9.422289 17.37038 
1 1 1   -7   -3    1 o  219.652   17.262  3945.21  599.896  3945.21  599.896   0.0000   0.0000  219.652   17.262  ?   ?  0.000000 17.26188 
1 1 1   -7   -3    2 o  158.027   9.3685  2009.92  235.088  2073.81  351.812  1958.38  315.993  159.658   13.955  155.350   12.868 4.307877 18.98283 
1 1 1   -7   -3    3 o  222.883   9.6186  3986.04  341.947  4186.65  643.842  3907.23  403.569  226.039   18.007  220.082   11.537 5.956787 21.38586 
1 1 1   -7   -3    4 o  326.405   13.648  8603.60  710.566  9877.25  1588.88  8285.19  794.437  340.991   29.504  319.706   15.579 21.28513 33.36459 
1 1 1   -7   -3    5 o  212.167   7.8516  3605.43  265.705  5653.20  1008.50  3452.68  275.436  259.778   24.634  207.569   8.3194 52.20903 26.00069 
1 1 1   -7   -3    6 o   68.296   4.8113  374.471   52.076  356.940   73.354  392.284   73.944   66.410   7.0321   69.695   6.7357 -3.284889 9.737512 
1 1 1   -7   -3    7 o  124.464   5.2700  1238.30  104.622  1314.18  162.079  1184.10  136.984  127.783   7.9923  121.389   7.1059 6.393768 10.69445 
1 1 1   -7   -3    8 o  137.438   5.6239  1510.92  123.285  1537.25  180.632  1487.95  168.684  138.154   8.2346  135.981   7.8101 2.173630 11.34923 
1 1 1   -7   -3    9 o  151.978   6.2441  1849.78  151.361  1882.81  217.263  1818.63  210.987  152.735   8.9575  150.121   8.8506 2.613556 12.59244 
1 1 1   -7   -3   10 o  225.738   17.618  4249.25  629.341   0.0000   0.0000  4249.25  629.341  ?   ?   225.738   17.618 0.000000 17.61843 
1 1 1   -7   -3   11 o  106.081   6.0794  905.600  102.436  911.308  160.697  901.694  132.948  105.705   9.6371  105.514   7.9582 0.1912308 12.49825 
1 1 1   -7   -3   12 o  123.412   6.4572  1228.39  126.664  1134.05  177.930  1325.31  180.355  117.774   9.5541  127.568   8.9199 -9.793938 13.07081 
1 1 1   -7   -3   13 o   97.194   5.8562  763.044   90.363  682.709  119.544  870.137  138.024   91.322   8.2976  103.133   8.4652 -11.81124 11.85366 
1 1 1   -7   -3   14 o  142.507   6.9416  1646.24  157.783  1477.93  209.955  1864.65  239.165  133.572   9.9257  150.040   10.052 -16.46747 14.12646 
1 1 1   -7   -3   15 o   21.989   8.2184   30.620   38.787   28.973   39.501   74.888  204.835   21.852   8.2670   42.678   17.885 -20.82630 19.70313 
1 1 1   -7   -3   16 o  113.225   6.6267  1047.68  119.154  999.919  169.323  1094.53  167.706  109.040   9.8417  114.445   9.2668 -5.404442 13.51787 
1 1 1   -7   -3   17 o   64.139   5.9841  337.112   60.512  354.931   88.429  321.420   82.985   64.873   8.7709   61.725   8.6678 3.148018 12.33121 
1 1 1   -7   -3   18 o   74.062   9.2973  466.222  107.409   0.0000   0.0000  466.222  107.409  ?   ?    74.062   9.2973 0.000000 9.297296 
1 1 1   -7   -3   19 o   20.152   8.0222   19.233   38.685   8.5196   51.430   33.192   58.706   21.192   8.9254   25.002   9.9046 -3.810183 13.33281 
1 1 1   -7   -3   20 o   87.725   6.8598  637.258   95.221  643.037  133.373  631.250  135.991   86.487   9.8438   85.476   10.175 1.010094 14.15698 
1 1 1   -7   -3   21 o  138.933   8.7775  1648.95  193.511  1820.18  314.458  1544.59  245.500  138.529   14.444  130.917   11.886 7.611954 18.70612 
1 1 1   -7   -3   22 o   22.916   9.2281   27.445   51.808   15.397   66.107   46.622   83.406   23.694   10.057   28.476   11.620 -4.781321 15.36761 
1 1 1   -7   -3   23 o   59.818   8.5771  321.038   79.493  427.526  120.272  238.436  105.928   66.115   11.840   47.597   13.390 18.51762 17.87402 
1 1 1   -7   -2    1 o  272.910   14.439  6038.61  626.310  5827.98  820.422  6332.82  969.632  266.331   19.447  276.491   22.173 -10.16083 29.49325 
1 1 1   -7   -2    2 o  163.143   9.4138  2142.14  243.923  2270.55  380.647  2052.68  317.733  166.979   14.434  159.105   12.624 7.873749 19.17557 
1 1 1   -7   -2    3 o  250.070   13.164  5058.06  523.224  5853.18  957.882  4719.94  624.644  265.474   22.844  240.617   16.373 24.85701 28.10565 
1 1 1   -7   -2    4 o  128.911   11.663  1347.86  237.214   0.0000   0.0000  1347.86  237.214  ?   ?   128.911   11.663 0.000000 11.66305 
1 1 1   -7   -2    5 o  320.659   24.449  8576.54  1241.02   0.0000   0.0000  8576.54  1241.02  ?   ?   320.659   24.449 0.000000 24.44854 
1 1 1   -7   -2    6 o  207.967   10.959  3488.26  362.233  3210.31  407.985  4523.21  787.263  199.045   12.921  233.488   21.376 -34.44261 24.97785 
1 1 1   -7   -2    7 o   91.609   7.1556  676.039  103.727  843.021  164.713  566.295  133.531  101.886   10.276   83.308   10.266 18.57865 14.52557 
1 1 1   -7   -2    8 o  194.204   8.6437  3027.87  267.749  3103.01  341.008  2907.08  432.352  195.911   10.957  188.646   14.479 7.264908 18.15771 
1 1 1   -7   -2    9 o  121.299   5.7122  1177.34  110.516  1015.36  120.920  1998.92  272.335  112.368   6.7784  156.989   10.944 -44.62064 12.87347 
1 1 1   -7   -2   10 o  309.062   12.800  7772.08  630.990  8122.10  1172.05  7629.22  748.762  307.549   24.085  304.465   15.469 3.084442 28.62496 
1 1 1   -7   -2   11 o   90.356   8.8938  664.987  126.515  664.987  126.515   0.0000   0.0000   90.356   8.8938  ?   ?  0.000000 8.893770 
1 1 1   -7   -2   12 o   84.381   5.5382  573.678   74.125  577.351  114.150  571.000   97.471   84.046   8.6381   83.857   7.3619 0.1892166 11.34962 
1 1 1   -7   -2   13 o  214.156   9.3616  3741.22  319.776  3377.77  425.266  4214.08  485.078  200.802   13.354  224.148   13.633 -23.34578 19.08336 
1 1 1   -7   -2   14 o   89.104   6.2031  644.249   87.609  769.856  152.237  582.052  107.126   96.172   10.074   84.161   8.0796 12.01088 12.91368 
1 1 1   -7   -2   15 o   81.029   6.2243  534.986   79.830  683.278  141.275  465.426   96.759   90.239   9.9826   74.939   8.2306 15.29981 12.93808 
1 1 1   -7   -2   16 o   28.015   9.1724   63.288   47.251   63.288   47.251   0.0000   0.0000   28.015   9.1724  ?   ?  0.000000 9.172425 
1 1 1   -7   -2   17 o   48.178   6.5258  192.514   48.857  222.827   70.419  164.377   67.843   51.113   8.9644   43.453   9.9966 7.660370 13.42728 
1 1 1   -7   -2   18 o   20.012   8.5953   0.2661   49.332   0.0000   0.0000   0.2661   49.332  ?   ?    20.012   8.5953 0.000000 8.595342 
1 1 1   -7   -2   19 o   83.251   6.7784  572.894   89.228  813.755  170.964  482.725  104.605   96.523   11.320   75.434   8.8629 21.08910 14.37649 
1 1 1   -7   -2   20 o   34.503   9.1524  103.995   51.196  226.242   78.929   15.210   67.265   50.748   10.106   24.361   10.231 26.38707 14.38076 
1 1 1   -7   -2   21 o   40.228   9.0527  143.050   56.683  247.866   84.265   56.426   76.604   52.588   10.414   29.189   11.390 23.39890 15.43317 
1 1 1   -7   -2   22 o   51.396   11.216  246.565   89.361  246.565   89.361   0.0000   0.0000   51.396   11.216  ?   ?  0.000000 11.21578 
1 1 1   -7   -2   23 o   38.718   12.531  152.427   88.307  152.427   88.307   0.0000   0.0000   38.718   12.531  ?   ?  0.000000 12.53112 
1 1 1   -7   -1    1 o  259.999   13.750  5477.72  568.199  5226.40  724.534  5879.20  915.751  252.483   18.112  266.302   21.749 -13.81937 28.30298 
1 1 1   -7   -1    2 o  185.687   14.695  2807.90  431.661   0.0000   0.0000  2807.90  431.661  ?   ?   185.687   14.695 0.000000 14.69455 
1 1 1   -7   -1    3 o   65.569   7.0729  348.004   72.799  430.209  125.178  305.991   89.489   72.307   11.217   61.045   9.4997 11.26201 14.69934 
1 1 1   -7   -1    4 o  225.236   9.6849  4071.37  347.936  4412.65  698.479  3958.73  401.264  231.685   19.071  221.548   11.394 10.13699 22.21494 
1 1 1   -7   -1    5 o  402.171   16.407 13132.72  1052.44 15543.45  2495.75 12611.31  1160.68  420.728   37.586  393.154   18.509 27.57343 41.89645 
1 1 1   -7   -1    6 o  154.300   8.5440  1914.21  209.458   0.0000   0.0000  1914.21  209.458  ?   ?   154.300   8.5440 0.000000 8.543996 
1 1 1   -7   -1    7 o  161.523   12.903  2120.15  329.648  2120.15  329.648   0.0000   0.0000  161.523   12.903  ?   ?  0.000000 12.90295 
1 1 1   -7   -1    8 o  224.981   9.5723  4069.07  343.504  4124.87  595.619  4041.27  420.474  224.098   16.785  223.440   11.840 0.6576843 20.54123 
1 1 1   -7   -1    9 o  259.298   13.738  5479.17  566.159  5251.60  726.774  5830.42  902.936  251.815   18.218  263.408   21.684 -11.59299 28.32089 
1 1 1   -7   -1   10 o  354.591   15.021 10303.05  849.542  9901.63  1336.73 10575.05  1100.34  339.090   24.889  355.562   19.476 -16.47214 31.60340 
1 1 1   -7   -1   11 o  169.703   7.7450  2317.30  209.640  2246.97  336.826  2361.77  267.842  165.360   12.872  170.575   9.8870 -5.215073 16.23079 
1 1 1   -7   -1   12 o  102.523   9.5444  860.093  154.284   0.0000   0.0000  860.093  154.284  ?   ?   102.523   9.5444 0.000000 9.544438 
1 1 1   -7   -1   13 o   72.621   8.2817  433.298   94.212  433.298   94.212   0.0000   0.0000   72.621   8.2817  ?   ?  0.000000 8.281687 
1 1 1   -7   -1   14 o  105.055   6.8118  897.325  113.527  990.976  181.679  837.330  145.413  109.004   10.583  100.692   9.1540 8.312195 13.99256 
1 1 1   -7   -1   15 o  106.070   6.9163  918.731  116.372  997.480  181.890  864.157  151.418  108.876   10.609  101.843   9.4283 7.032555 14.19287 
1 1 1   -7   -1   16 f  160.930   13.914  2272.17  353.652  2272.17  353.652   0.0000   0.0000  160.930   13.914  ?   ?  0.000000 13.91447 
1 1 1   -7   -1   17 o   17.536   7.2900   6.9467   33.642   5.7564   44.689   8.5034   51.107   19.726   8.3146   21.236   8.9181 -1.509840 12.19286 
1 1 1   -7   -1   18 o  105.826   7.1965  924.989  120.751  1200.71  230.148  820.258  141.842  116.774   12.554   98.604   9.1221 18.17013 15.51794 
1 1 1   -7   -1   19 o   57.721   6.8438  277.381   61.782  382.733  100.869  214.129   78.158   66.627   9.7830   49.342   10.265 17.28514 14.18040 
1 1 1   -7   -1   20 o   60.600   7.0926  306.793   67.259  410.698  107.956  240.875   85.986   68.757   10.149   52.125   10.701 16.63217 14.74804 
1 1 1   -7   -1   21 o   38.751   9.2249  133.463   56.197  144.460   73.080  117.551   87.907   39.742   11.101   36.426   12.518 3.315952 16.73173 
1 1 1   -7   -1   22 o   33.703   11.513  102.187   74.334  102.187   74.334   0.0000   0.0000   33.703   11.513  ?   ?  0.000000 11.51330 
1 1 1   -7   -1   23 o   34.058   10.797  111.762   65.814  136.493   86.337   77.457  101.684   36.801   12.409   31.423   12.827 5.377829 17.84726 
1 1 1   -7    0    1 o  159.825   12.837  2074.63  324.481   0.0000   0.0000  2074.63  324.481  ?   ?   159.825   12.837 0.000000 12.83682 
1 1 1   -7    0    2 o  128.876   7.7694  1335.14  158.962  1311.28  222.421  1360.05  227.269  127.194   11.074  129.550   11.106 -2.355255 15.68346 
1 1 1   -7    0    3 o  286.427   15.063  6664.35  685.752  6646.61  965.898  6682.38  973.747  283.381   21.530  284.088   21.653 -0.7067566 30.53512 
1 1 1   -7    0    4 o  117.210   5.6863  1098.05  106.307  1673.85  319.983  1026.61  112.709  143.221   14.194  113.134   6.2705 30.08682 15.51755 
1 1 1   -7    0    5 o  364.299   14.631 10737.46  850.130 14015.12  2365.82 10251.49  910.976  399.283   37.590  355.437   16.069 43.84576 40.88076 
1 1 1   -7    0    6 o  168.658   7.5713  2277.73  203.677  2264.04  346.717  2284.94  251.682  166.981   13.124  168.483   9.4030 -1.501770 16.14452 
1 1 1   -7    0    7 o   75.241   4.7473  454.065   56.681  430.941   87.534  470.761   74.380   72.952   7.6359   76.473   6.1498 -3.521515 9.804432 
1 1 1   -7    0    8 o  123.989   5.9872  1229.93  118.407  1086.09  158.394  1412.12  178.266  116.004   8.6221  132.378   8.4875 -16.37444 12.09872 
1 1 1   -7    0    9 o  313.698   12.924  7982.83  646.640  7211.61  835.566  9134.44  1021.04  295.442   17.815  331.581   19.390 -36.13855 26.33137 
1 1 1   -7    0   10 o  124.329   7.4964  1245.76  147.964  1121.86  162.941  1828.31  353.310  117.733   8.7393  148.619   15.115 -30.88629 17.45938 
1 1 1   -7    0   11 o  245.622   12.649  4940.96  493.859  6778.31  1181.11  4551.66  543.666  275.455   27.240  234.704   14.595 40.75156 30.90321 
1 1 1   -7    0   12 o  136.362   7.9864  1506.92  172.945  1650.27  280.890  1419.40  219.480  141.098   12.614  131.547   10.549 9.550720 16.44371 
1 1 1   -7    0   13 o   96.490   6.4878  754.152   99.268  874.726  166.840  688.074  123.509  102.802   10.314   91.617   8.5508 11.18535 13.39759 
1 1 1   -7    0   14 o   66.148   5.9059  355.828   61.657  486.871  108.634  293.553   74.888   76.573   9.0708   59.496   8.1022 17.07752 12.16245 
1 1 1   -7    0   15 o   94.870   6.6640  734.732  100.199  943.013  184.067  647.021  119.449  105.517   11.103   88.319   8.5879 17.19792 14.03698 
1 1 1   -7    0   16 o   83.069   6.4231  564.730   84.444  736.119  151.469  487.440  101.717   93.136   10.372   76.405   8.4901 16.73119 13.40409 
1 1 1   -7    0   17 o   45.690   6.9661  174.445   49.161  186.082   66.384  160.312   73.156   46.494   9.2766   42.709   10.748 3.785156 14.19735 
1 1 1   -7    0   18 o   47.119   7.3203  186.737   53.230  258.841   78.724  126.006   72.250   54.876   9.3279   37.869   11.187 17.00737 14.56539 
1 1 1   -7    0   19 o   26.989   10.756   38.753   69.616   0.0000   0.0000   38.753   69.616  ?   ?    26.989   10.756 0.000000 10.75602 
1 1 1   -7    0   20 o   24.188   9.0726   39.183   47.350   45.817   61.521   29.542   74.164   26.734   10.268   26.598   10.917 0.1359844 14.98755 
1 1 1   -7    0   21 f   31.379   9.8966   86.190   55.352  117.145   70.638   36.948   89.094   35.986   11.153   28.576   11.870 7.409836 16.28783 
1 1 1   -7    0   22 o   46.824   11.765  209.576   87.762  209.576   87.762   0.0000   0.0000   46.824   11.765  ?   ?  0.000000 11.76537 
1 1 1   -7    0   23 o   21.926   9.4778   10.153   60.738  -2.2649   78.525   28.648   95.831   23.307   10.397   27.238   11.839 -3.930910 15.75630 
1 1 1   -7    1    1 o   36.707   6.4197  110.921   36.218  103.894   63.564  114.300   44.072   35.658   10.481   37.095   7.7007 -1.437241 13.00590 
1 1 1   -7    1    2 o  254.849   13.340  5260.54  540.373  5922.28  949.466  4943.50  657.192  266.777   22.524  245.897   16.858 20.88052 28.13383 
1 1 1   -7    1    3 o  240.883   12.780  4693.43  489.285  4659.78  683.093  4728.88  701.169  238.347   18.103  239.987   18.459 -1.639847 25.85491 
1 1 1   -7    1    7 o  298.596   15.398  7264.15  730.868  6758.80  852.489  8665.96  1419.83  286.531   18.757  318.580   28.234 -32.04919 33.89643 
1 1 1   -7    1    8 o   41.875   4.5327  141.745   29.792  153.809   46.311  133.228   38.912   43.285   6.9425   40.330   6.2514 2.954746 9.342270 
1 1 1   -7    1    9 o  137.204   7.9329  1516.40  172.867  1426.71  217.615  1669.78  284.586  132.598   10.372  142.956   12.610 -10.35870 16.32758 
1 1 1   -7    1   10 o  184.531   9.9841  2758.75  292.769  3428.18  587.106  2537.19  337.760  202.175   18.408  176.298   12.084 25.87715 22.02010 
1 1 1   -7    1   11 o   55.565   5.6833  250.060   49.661  309.487   76.728  207.219   65.146   61.474   8.0160   50.018   8.4680 11.45631 11.66029 
1 1 1   -7    1   12 f   92.635   6.3815  693.566   93.715  724.413  137.456  666.775  128.103   94.004   9.2890   90.222   9.0228 3.781891 12.94981 
1 1 1   -7    1   13 o   80.523   8.9488  534.916  112.991   0.0000   0.0000  534.916  112.991  ?   ?    80.523   8.9488 0.000000 8.948757 
1 1 1   -7    1   14 o  167.060   9.5356  2305.94  253.037  2584.34  429.124  2157.55  313.300  171.828   15.836  159.682   12.398 12.14668 20.11176 
1 1 1   -7    1   15 o  184.249   10.501  2847.66  307.339  3129.83  508.399  2685.15  385.819  185.556   17.380  175.721   13.878 9.834137 22.24142 
1 1 1   -7    1   16 o  178.897   10.261  2696.99  291.572  3202.18  541.630  2490.85  345.981  184.141   18.700  169.296   12.910 14.84601 22.72390 
1 1 1   -7    1   17 o  107.246   7.4469  949.812  126.597  1116.17  209.693  854.402  158.804  113.535   11.749  100.287   10.063 13.24802 15.47008 
1 1 1   -7    1   18 o   96.294   7.1752  767.205  109.414  853.589  166.223  701.162  145.340   99.533   10.635   90.355   10.267 9.178444 14.78224 
1 1 1   -7    1   19 o   68.777   11.835  421.185  125.150   0.0000   0.0000  421.185  125.150  ?   ?    68.777   11.835 0.000000 11.83512 
1 1 1   -7    1   20 o   29.709   9.9390   73.057   55.383   94.952   66.987   25.762   98.455   33.310   10.922   29.134   12.314 4.176191 16.45976 
1 1 1   -7    1   21 o   34.976   10.419  110.641   62.471   84.058   73.770  178.034  117.460   31.788   11.423   42.835   14.474 -11.04641 18.43799 
1 1 1   -7    1   22 o   55.823   9.6666  281.861   82.953  321.844  106.295  219.576  132.669   58.077   11.875   45.486   15.382 12.59045 19.43275 
1 1 1   -7    1   23 o   35.083   11.107  121.867   69.671  170.230   97.284   70.945   99.825   39.882   13.166   30.483   12.605 9.398890 18.22762 
1 1 1   -7    2    1 o  100.889   6.5619  817.720  105.021  722.218  120.084  1128.36  216.575   94.604   8.0341  117.801   11.680 -23.19785 14.17661 
1 1 1   -7    2    2 o  162.752   9.0267  2131.19  233.407  2003.90  291.558  2358.34  389.488  157.324   11.703  170.100   14.494 -12.77618 18.62857 
1 1 1   -7    2    3 o  162.617   12.995  2146.98  334.237  2146.98  334.237   0.0000   0.0000  162.617   12.995  ?   ?  0.000000 12.99463 
1 1 1   -7    2    7 f   98.272   9.5096  783.270  147.194   0.0000   0.0000  783.270  147.194  ?   ?    98.272   9.5096 0.000000 9.509575 
1 1 1   -7    2    8 o  114.694   7.0669  1058.25  128.653  944.639  139.867  1682.79  327.925  108.174   8.1665  143.065   14.574 -34.89082 16.70616 
1 1 1   -7    2    9 o   43.541   6.3181  155.025   42.597  160.312   49.813  140.639   82.172   44.118   7.3364   41.190   11.863 2.928352 13.94807 
1 1 1   -7    2   10 o  148.764   8.5397  1788.86  201.782  1668.16  244.573  2046.18  357.089  143.063   10.798  157.286   14.393 -14.22296 17.99319 
1 1 1   -7    2   11 o   79.845   6.2894  515.154   79.450  470.043   94.174  626.534  147.978   75.952   7.8887   87.077   10.893 -11.12495 13.44920 
1 1 1   -7    2   12 o   70.046   6.5885  398.763   72.745  465.572  102.193  330.136  103.575   75.256   8.6722   62.661   10.750 12.59545 13.81215 
1 1 1   -7    2   13 o  177.529   15.005  2704.66  420.891   0.0000   0.0000  2704.66  420.891  ?   ?   177.529   15.005 0.000000 15.00451 
1 1 1   -7    2   14 o   78.256   6.5272  499.825   80.729  491.017  102.430  514.267  131.161   76.959   8.4856   77.880   10.854 -0.9206009 13.77721 
1 1 1   -7    2   15 o  242.362   13.900  5121.92  535.098  5083.33  741.715  5163.81  772.723  230.560   20.379  230.790   21.229 -0.2298431 29.42763 
1 1 1   -7    2   16 f  111.212   7.6702  1021.30  135.227  1099.91  198.779  953.581  184.499  113.352   11.138  105.486   11.134 7.866608 15.74874 
1 1 1   -7    2   17 o   35.572   9.1799  109.765   52.436  109.747   59.479  109.828  111.087   35.533   10.047   37.683   13.943 -2.150665 17.18565 
1 1 1   -7    2   18 o   75.806   7.4099  478.640   88.449  498.008  112.948  447.931  142.223   76.343   9.4796   70.266   13.174 6.077576 16.23010 
1 1 1   -7    2   19 o   66.550   14.305  413.137  147.323   0.0000   0.0000  413.137  147.323  ?   ?    66.550   14.305 0.000000 14.30462 
1 1 1   -7    2   20 o   99.132   8.6608  835.743  135.567  1067.39  214.155  680.839  175.123  108.557   12.603   86.035   13.181 22.52163 18.23669 
1 1 1   -7    2   21 o  150.770   15.167  2253.48  359.791  2253.48  359.791   0.0000   0.0000  150.770   15.167  ?   ?  0.000000 15.16714 
1 1 1   -7    2   22 o   77.376   9.3387  538.088  112.925  695.878  163.223  393.220  156.396   84.651   12.462   59.371   16.106 25.27988 20.36436 
1 1 1   -7    3    1 o  147.107   8.3331  1739.88  194.724  1630.76  242.835  1936.43  325.903  142.006   10.802  154.284   13.376 -12.27798 17.19292 
1 1 1   -7    3    2 o  430.624   17.832 15121.87  1224.77 16554.88  1790.10 13860.66  1679.37  444.990   25.326  406.532   26.036 38.45874 36.32163 
1 1 1   -7    3    3 o  164.440   7.3409  2164.68  192.541  2093.19  221.271  2387.61  390.730  161.359   8.6286  171.192   14.444 -9.833694 16.82546 
1 1 1   -7    3    5 o  174.907   13.828  2490.04  382.640  2490.04  382.640   0.0000   0.0000  174.907   13.828  ?   ?  0.000000 13.82845 
1 1 1   -7    3    6 o  102.058   6.4840  836.946  105.002  838.956  147.688  834.891  149.316  101.798   9.1950  101.527   9.3248 0.2702789 13.09580 
1 1 1   -7    3    7 o  309.718   15.769  7849.57  776.408  7264.45  872.635 10072.35  1700.82  296.480   18.546  338.340   31.893 -41.86035 36.89338 
1 1 1   -7    3    8 o  180.290   9.8967  2627.61  283.506  2446.14  338.186  3056.66  520.014  173.290   12.315  192.022   17.159 -18.73180 21.12127 
1 1 1   -7    3    9 o  262.847   13.577  5656.99  567.264  5224.78  635.662  7347.37  1257.10  251.346   15.938  288.462   27.661 -37.11633 31.92453 
1 1 1   -7    3   10 o  138.487   11.556  1572.23  252.934  1572.23  252.934   0.0000   0.0000  138.487   11.556  ?   ?  0.000000 11.55627 
1 1 1   -7    3   11 o   45.620   6.9492  171.359   48.968  158.361   54.684  223.965  110.011   43.576   8.1678   51.114   13.349 -7.537827 15.64925 
1 1 1   -7    3   12 o   52.229   7.1078  224.448   57.675  235.184   66.753  192.830  114.552   53.250   8.1159   47.436   14.104 5.814411 16.27197 
1 1 1   -7    3   13 o   61.818   6.9758  313.645   67.580  332.737   81.396  271.279  121.249   63.353   8.2509   55.481   13.767 7.871346 16.05001 
1 1 1   -7    3   14 o   20.150   8.0021   18.516   38.406   10.780   40.400   91.131  123.771   19.525   8.0411   37.535   14.524 -18.00929 16.60157 
1 1 1   -7    3   15 o   36.788   8.6196  116.176   49.693   95.033   53.345  254.939  136.661   33.326   9.5465   52.709   15.333 -19.38341 18.06182 
1 1 1   -7    3   16 o  100.196   7.4993  829.471  118.981  756.768  134.372  1093.41  256.024   94.969   8.9772  109.873   15.001 -14.90427 17.48199 
1 1 1   -7    3   17 o   75.966   7.7337  481.505   92.401  480.042  108.343  485.408  176.963   75.164   9.2310   71.588   15.911 3.576164 18.39454 
1 1 1   -7    3   18 o   82.771   8.1034  575.053  105.610  589.871  127.042  541.907  190.008   82.917   9.7950   74.993   16.346 7.924583 19.05634 
1 1 1   -7    3   19 f   38.037   10.771  128.593   68.309  139.094   75.331   80.018  162.020   39.425   11.359   38.350   15.975 1.074810 19.60202 
1 1 1   -7    3   20 o  138.361   9.6381  1660.24  211.374  1671.41  279.839  1645.40  322.544  134.205   13.246  129.208   15.992 4.997513 20.76537 
1 1 1   -7    3   21 o  105.233   9.2502  973.170  153.688  1068.21  209.902  863.344  225.644  106.249   12.633   91.266   16.089 14.98340 20.45594 
1 1 1   -7    3   22 o   39.430   13.196  162.263   97.634  162.263   97.634   0.0000   0.0000   39.430   13.196  ?   ?  0.000000 13.19627 
1 1 1   -7    4    1 o  142.988   6.5397  1635.62  149.150  1963.82  241.188  1432.40  189.791  156.089   9.7362  133.333   8.9765 22.75591 13.24275 
1 1 1   -7    4    2 o  148.749   5.9226  1769.13  140.517  3354.25  454.373  1601.50  147.760  203.135   14.111  141.486   6.5476 61.64990 15.55620 
1 1 1   -7    4    3 o  269.594   11.110  5849.77  477.747  5629.16  534.201  6731.16  1067.76  264.096   12.682  283.705   23.817 -19.60858 26.98244 
1 1 1   -7    4    4 o  185.936   9.9681  2786.53  294.550  2786.53  294.550   0.0000   0.0000  185.936   9.9681  ?   ?  0.000000 9.968097 
1 1 1   -7    4    5 o  175.348   13.949  2507.93  386.903   0.0000   0.0000  2507.93  386.903  ?   ?   175.348   13.949 0.000000 13.94888 
1 1 1   -7    4    6 o   48.921   5.8706  194.220   44.894  235.762   56.585  123.648   73.751   53.841   6.7365   38.756   11.261 15.08492 13.12198 
1 1 1   -7    4    7 o   53.312   13.219  239.899  111.852   0.0000   0.0000  239.899  111.852  ?   ?    53.312   13.219 0.000000 13.21901 
1 1 1   -7    4    8 o   57.285   7.4145  267.835   66.158  296.642   77.797  192.586  125.737   60.168   8.3299   48.381   14.861 11.78793 17.03662 
1 1 1   -7    4    9 o   94.014   7.3876  714.982  109.888  783.595  149.811  635.070  161.677   97.967   9.7155   87.560   11.883 10.40705 15.34950 
1 1 1   -7    4   10 o   78.053   6.8367  493.838   84.256  479.798  100.398  527.274  154.939   76.621   8.3503   79.205   12.693 -2.584198 15.19333 
1 1 1   -7    4   11 o  137.008   8.3509  1528.62  181.622  1449.48  225.306  1675.47  306.918  132.503   10.753  141.018   13.823 -8.514709 17.51305 
1 1 1   -7    4   12 o   84.687   12.442  610.845  163.049   0.0000   0.0000  610.845  163.049  ?   ?    84.687   12.442 0.000000 12.44161 
1 1 1   -7    4   13 o   83.023   7.1537  564.762   93.806  556.215  112.432  584.343  170.172   81.855   8.7469   81.832   13.509 0.2326965E-01 16.09354 
1 1 1   -7    4   14 o   43.150   8.3928  158.216   55.683  154.215   60.288  181.449  145.278   42.381   9.1838   46.110   16.079 -3.728935 18.51682 
1 1 1   -7    4   15 o   34.805   9.5707  104.563   54.786  115.113   59.191   41.493  144.727   36.437   9.9186   35.435   14.951 1.001961 17.94186 
1 1 1   -7    4   16 o   97.782   10.009  813.755  153.898  813.755  153.898   0.0000   0.0000   97.782   10.009  ?   ?  0.000000 10.00861 
1 1 1   -7    4   17 o   59.370   8.4654  299.080   77.894  295.748   85.925  314.446  184.529   58.584   9.5224   56.304   18.103 2.280437 20.45481 
1 1 1   -7    4   18 o   55.257   18.725  307.536  196.615   0.0000   0.0000  307.536  196.615  ?   ?    55.257   18.725 0.000000 18.72545 
1 1 1   -7    4   19 o  103.073   8.6470  900.740  140.846  870.661  165.543  979.595  268.034   99.916   10.547   99.154   17.592 0.7619324 20.51130 
1 1 1   -7    4   20 o   87.682   11.068  695.228  151.342  695.228  151.342   0.0000   0.0000   87.682   11.068  ?   ?  0.000000 11.06798 
1 1 1   -7    4   21 o   74.177   9.8790  497.021  113.976  534.428  137.925  416.470  202.394   75.069   11.917   58.050   18.982 17.01949 22.41315 
1 1 1   -7    5    1 o  201.014   8.1974  3239.58  262.828  4304.02  522.290  2878.63  304.143  230.036   14.306  188.958   10.128 41.07715 17.52796 
1 1 1   -7    5    2 o  175.238   9.6088  2474.57  267.550  2868.87  485.163  2302.25  320.727  186.958   16.437  168.512   12.011 18.44569 20.35763 
1 1 1   -7    5    3 o  222.548   7.9518  3971.09  282.264  4207.33  447.325  3814.80  363.846  227.893   12.352  217.697   10.478 10.19568 16.19815 
1 1 1   -7    5    4 o  264.951   20.416  5841.80  856.132   0.0000   0.0000  5841.80  856.132  ?   ?   264.951   20.416 0.000000 20.41583 
1 1 1   -7    5    5 o   87.983   5.5691  621.730   77.751  625.682   94.957  613.690  135.436   88.111   6.8095   86.739   9.9707 1.372437 12.07412 
1 1 1   -7    5    6 o  201.211   8.8500  3256.76  284.030  3528.71  404.251  2991.63  399.156  208.294   12.221  191.432   13.152 16.86276 17.95390 
1 1 1   -7    5    7 o  241.286   19.139  4887.41  730.530   0.0000   0.0000  4887.41  730.530  ?   ?   241.286   19.139 0.000000 19.13898 
1 1 1   -7    5    8 o  171.787   14.190  2439.64  385.328  2439.64  385.328   0.0000   0.0000  171.787   14.190  ?   ?  0.000000 14.18986 
1 1 1   -7    5    9 o  161.950   9.7864  2136.12  251.608  2370.54  400.742  1983.58  323.266  168.306   15.088  154.712   13.227 13.59404 20.06508 
1 1 1   -7    5   10 o   42.066   9.8024  149.953   64.551  150.476   70.817  147.386  156.961   42.073   10.567   45.239   16.602 -3.165451 19.67947 
1 1 1   -7    5   11 o   96.085   13.643  790.342  203.212   0.0000   0.0000  790.342  203.212  ?   ?    96.085   13.643 0.000000 13.64270 
1 1 1   -7    5   12 o   28.416   9.2013   64.876   47.608   53.435   50.463  157.467  143.555   26.922   9.4713   44.533   15.942 -17.61145 18.54290 
1 1 1   -7    5   13 o   22.800   8.7888   29.524   45.186   30.250   47.373   22.201  150.471   23.234   8.9870   35.144   15.051 -11.91032 17.52971 
1 1 1   -7    5   14 o   91.267   7.4867  687.681  108.026  657.264  125.907  772.539  210.299   88.530   9.0435   92.602   14.732 -4.072144 17.28596 
1 1 1   -7    5   15 o  110.669   8.1926  1018.34  143.588  974.718  169.330  1129.99  270.907  107.191   10.020  110.931   15.753 -3.740372 18.67020 
1 1 1   -7    5   16 o  122.885   8.6391  1265.89  168.253  1204.78  199.094  1418.58  314.714  118.390   10.658  122.783   16.486 -4.393257 19.63122 
1 1 1   -7    5   17 o   27.517   10.206   53.647   59.594   53.296   62.741   56.882  190.546   27.799   10.440   39.152   16.856 -11.35376 19.82706 
1 1 1   -7    5   18 o  135.997   16.483  1769.78  350.236   0.0000   0.0000  1769.78  350.236  ?   ?   135.997   16.483 0.000000 16.48268 
1 1 1   -7    5   19 o  134.288   10.350  1582.63  219.986  1841.31  333.232  1382.81  292.874  137.622   15.447  118.607   15.880 19.01492 22.15382 
1 1 1   -7    5   20 o   56.229   11.094  293.150   95.962  298.350  109.423  275.831  199.706   55.615   12.624   49.173   18.592 6.442631 22.47267 
1 1 1   -7    5   21 o   31.534   11.761   88.934   79.348   54.890   94.172  172.262  147.333   29.271   12.185   39.957   15.735 -10.68660 19.90108 
1 1 1   -7    6    1 o  151.849   7.0573  1847.42  170.929  1843.02  210.449  1855.95  293.005  151.232   8.7620  151.021   12.270 0.2112427 15.07729 
1 1 1   -7    6    2 o  119.360   5.3262  1139.29  101.400  1130.90  141.497  1148.14  145.385  118.525   7.5236  119.407   7.6742 -0.8815460 10.74699 
1 1 1   -7    6    3 o  353.286   14.254 10158.57  803.235  9807.05  903.287 11486.87  1755.90  346.011   16.367  361.688   30.728 -15.67676 34.81477 
1 1 1   -7    6    4 o  149.940   8.9282  1814.81  212.557  1814.81  212.557   0.0000   0.0000  149.940   8.9282  ?   ?  0.000000 8.928153 
1 1 1   -7    6    5 o  104.230   7.1474  875.727  118.107  875.727  118.107   0.0000   0.0000  104.230   7.1474  ?   ?  0.000000 7.147382 
1 1 1   -7    6    6 o  268.815   14.219  5936.93  607.501  5936.93  607.501   0.0000   0.0000  268.815   14.219  ?   ?  0.000000 14.21916 
1 1 1   -7    6    7 o  169.072   7.9292  2302.22  213.830  2360.86  268.155  2199.82  354.355  170.471   9.9047  163.153   13.745 7.318680 16.94185 
1 1 1   -7    6    8 o   93.884   9.2601  720.983  136.861  949.516  216.790  569.547  176.474  106.699   13.008   81.968   14.001 24.73020 19.11065 
1 1 1   -7    6    9 o  132.472   9.4740  1436.53  198.860  1615.32  302.655  1300.71  263.794  138.548   13.882  124.373   13.515 14.17545 19.37465 
1 1 1   -7    6   10 o  103.577   14.957  927.567  239.937   0.0000   0.0000  927.567  239.937  ?   ?   103.577   14.957 0.000000 14.95662 
1 1 1   -7    6   11 o   76.891   8.9666  491.362  107.904  525.161  129.436  414.357  195.372   78.941   10.543   67.001   17.929 11.94052 20.79925 
1 1 1   -7    6   12 o   89.333   8.3560  661.216  117.679  630.355  134.115  764.491  245.339   86.565   9.8909   90.869   17.563 -4.303696 20.15636 
1 1 1   -7    6   13 o   43.010   10.134  160.942   68.383  150.150   73.364  232.420  188.809   41.402   10.944   51.112   18.284 -9.710014 21.30878 
1 1 1   -7    6   14 o   54.620   9.2336  254.975   77.576  266.401   85.223  199.740  187.379   55.566   9.9827   48.361   18.066 7.204514 20.64055 
1 1 1   -7    6   15 o   55.077   9.9620  263.068   84.294  263.068   84.294   0.0000   0.0000   55.077   9.9620  ?   ?  0.000000 9.962009 
1 1 1   -7    6   16 o   85.965   8.1854  620.592  110.881  585.318  122.987  773.758  256.280   82.766   9.4876   87.586   18.899 -4.820000 21.14711 
1 1 1   -7    6   17 o   41.660   17.849   83.001  211.782   0.0000   0.0000   83.001  211.782  ?   ?    41.660   17.849 0.000000 17.84869 
1 1 1   -7    6   18 o   68.678   9.5016  409.017  101.296  408.341  111.660  412.162  240.755   67.950   10.653   60.592   20.720 7.358376 23.29814 
1 1 1   -7    6   19 o  133.777   13.719  1712.87  288.599  1712.87  288.599   0.0000   0.0000  133.777   13.719  ?   ?  0.000000 13.71936 
1 1 1   -7    6   20 o   27.246   11.279   39.889   80.052   46.720   88.721   9.9667  185.684   28.637   11.866   33.802   15.442 -5.165243 19.47481 
1 1 1   -7    6   21 o   56.198   14.094  346.882  126.106  346.882  126.106   0.0000   0.0000   56.198   14.094  ?   ?  0.000000 14.09368 
1 1 1   -7    7    1 o   85.873   5.7422  592.909   78.198  579.877   89.310  635.721  161.870   84.801   6.6564   87.831   11.858 -3.030174 13.59816 
1 1 1   -7    7    2 o  231.968   8.5988  4328.42  318.153  4087.86  395.499  4769.57  535.572  224.809   11.030  241.439   13.967 -16.62964 17.79695 
1 1 1   -7    7    3 o   49.416   7.9426  201.111   60.483  201.111   60.483   0.0000   0.0000   49.416   7.9426  ?   ?  0.000000 7.942575 
1 1 1   -7    7    4 o   85.727   5.6880  591.235   77.333  551.105   85.793  765.141  178.596   82.630   6.5636   96.344   11.873 -13.71433 13.56660 
1 1 1   -7    7    5 o  224.082   9.9361  4064.28  355.132  4154.64  453.385  3920.82  571.267  225.195   12.674  216.673   16.657 8.522873 20.93075 
1 1 1   -7    7    6 o  224.993   9.9935  4106.72  358.634  4197.96  457.124  3960.65  578.376  225.961   12.735  217.048   16.838 8.913025 21.11201 
1 1 1   -7    7    7 o   58.180   16.732  293.147  163.583   0.0000   0.0000  293.147  163.583  ?   ?    58.180   16.732 0.000000 16.73230 
1 1 1   -7    7    8 o   44.173   8.4564  163.508   57.411  164.133   60.904  158.524  172.003   44.156   8.9540   46.877   17.349 -2.721165 19.52308 
1 1 1   -7    7    9 o  136.859   10.007  1547.69  216.936  1811.23  349.694  1382.81  276.591  144.837   15.372  127.322   13.843 17.51510 20.68624 
1 1 1   -7    7   10 o   43.168   14.112  157.087  111.866  164.458  134.930  140.883  200.065   44.763   15.502   46.467   18.324 -1.703903 24.00140 
1 1 1   -7    7   11 o   94.862   10.530  760.735  156.644  799.854  194.711  688.968  263.728   95.896   13.070   84.464   19.902 11.43152 23.81034 
1 1 1   -7    7   12 o   65.426   11.315  371.835  113.803  354.361  127.565  439.964  251.889   63.003   13.120   66.049   21.142 -3.046684 24.88214 
1 1 1   -7    7   13 o   86.146   9.3926  626.868  126.967  620.275  146.197  647.102  256.113   84.794   11.074   80.208   20.069 4.586426 22.92116 
1 1 1   -7    7   14 o   87.493   10.958  662.466  149.573  662.466  149.573   0.0000   0.0000   87.493   10.958  ?   ?  0.000000 10.95839 
1 1 1   -7    7   15 o   66.967   9.6879  386.035  100.472  367.368  108.840  493.618  261.292   64.669   10.942   67.300   21.532 -2.630890 24.15255 
1 1 1   -7    7   16 o   69.184   9.8011  413.541  105.130  420.372  115.427  380.294  254.640   69.212   10.809   59.447   21.237 9.764366 23.82946 
1 1 1   -7    7   17 o   46.423   11.660  196.188   86.219  215.592   92.930   76.213  231.073   48.519   12.060   41.989   18.315 6.530201 21.92964 
1 1 1   -7    7   18 o   30.847   11.943   68.840   83.724   68.840   83.724   0.0000   0.0000   30.847   11.943  ?   ?  0.000000 11.94298 
1 1 1   -7    7   19 o   45.981   11.925  203.732   88.193  203.805  100.022  203.479  186.945   45.278   13.102   44.051   17.603 1.226982 21.94381 
1 1 1   -7    7   20 o   43.031   15.560  216.649  137.152   0.0000   0.0000  216.649  137.152  ?   ?    43.031   15.560 0.000000 15.56009 
1 1 1   -7    8    1 f  242.616   9.0857  4750.48  351.595  4536.91  449.845  5085.77  563.642  235.780   12.001  248.511   14.280 -12.73120 18.65319 
1 1 1   -7    8    2 o  114.742   5.4486  1054.68   99.718  1086.79  143.133  1024.40  139.003  115.952   7.7843  112.559   7.7904 3.393120 11.01297 
1 1 1   -7    8    3 o  171.154   6.9533  2354.41  189.821  2353.46  265.379  2355.40  271.625  170.197   9.8173  170.192   10.051 0.5004883E-02 14.04977 
1 1 1   -7    8    4 o  104.555   7.8009  885.935  129.157  1044.63  195.902  763.922  171.776  112.737   11.036   96.139   11.426 16.59776 15.88532 
1 1 1   -7    8    5 o   21.878   8.2907   27.779   39.770   27.477   41.574   31.030  136.475   22.137   8.4556   35.239   14.669 -13.10191 16.93154 
1 1 1   -7    8    6 o   59.020   6.5535  283.995   60.652  250.658   63.507  629.949  204.583   55.232   7.3944   85.299   15.612 -30.06672 17.27485 
1 1 1   -7    8    7 o  154.219   7.9938  1936.06  195.958  2005.90  248.071  1820.18  319.566  156.090   10.017  146.598   13.830 9.491592 17.07664 
1 1 1   -7    8    8 o   43.309   8.5341  158.251   56.856  159.474   59.719  146.411  185.842   43.391   8.9265   46.268   17.827 -2.877029 19.93713 
1 1 1   -7    8    9 o   53.482   7.9269  238.432   65.572  259.666   69.308   57.215  202.471   55.831   8.0125   41.751   17.653 14.08037 19.38671 
1 1 1   -7    8   10 o  103.424   11.816  917.079  191.415  1044.63  263.503  774.571  278.524  107.675   15.814   89.387   20.031 18.28812 25.52139 
1 1 1   -7    8   11 o   48.258   15.527  210.234  135.725  212.259  162.665  205.593  246.243   48.878   17.016   51.074   20.269 -2.196213 26.46418 
1 1 1   -7    8   12 o   35.247   14.403   62.496  128.371   83.977  146.159  -9.9911  268.495   38.162   15.453   42.288   19.017 -4.125637 24.50423 
1 1 1   -7    8   13 o   36.055   14.465   77.843  126.778   88.285  140.516   32.136  293.978   37.840   15.212   44.838   20.051 -6.997581 25.16821 
1 1 1   -7    8   14 f   28.240   12.266   3.5146  102.710   16.194  110.363 -78.5139  280.711   29.967   12.863   40.046   18.544 -10.07928 22.56814 
1 1 1   -7    8   15 o   99.279   11.057  861.170  172.119  958.459  209.310  657.995  302.477  103.136   13.013   75.563   23.021 27.57381 26.44422 
1 1 1   -7    8   16 o   43.583   13.270  175.270  100.527  157.873  107.393  298.431  285.747   41.705   13.837   54.251   21.733 -12.54562 25.76419 
1 1 1   -7    8   17 o   47.881   12.999  219.225  101.828  226.892  113.627  187.952  229.486   48.213   13.968   45.751   19.031 2.462593 23.60729 
1 1 1   -7    8   18 o   32.345   12.275   85.244   87.257  108.853  102.913   24.868  164.576   35.363   13.352   33.673   15.034 1.689377 20.10744 
1 1 1   -7    8   19 o   42.303   12.336  181.623   88.361  180.961  109.954  182.831  148.471   41.216   14.003   40.784   15.872 0.4319191 21.16642 
1 1 1   -7    9    1 o  187.333   7.4393  2828.68  222.287  2768.85  297.705  2904.06  334.167  184.233   10.170  188.257   11.179 -4.024139 15.11301 
1 1 1   -7    9    2 o   86.548   5.3451  603.142   73.425  558.175   94.561  671.422  116.523   82.911   7.2226   90.789   8.1327 -7.878616 10.87691 
1 1 1   -7    9    3 o   43.963   6.1054  158.330   41.656  105.174   50.978  265.143   72.264   35.324   9.0171   56.665   8.2366 -21.34066 12.21272 
1 1 1   -7    9    4 o  131.972   7.1825  1411.09  150.621  1404.80  178.371  1426.71  281.181  131.245   8.5677  130.057   13.764 1.188934 16.21252 
1 1 1   -7    9    5 o  101.146   7.0180  831.232  112.520  856.106  132.415  766.604  213.439  102.320   8.1819   94.264   14.673 8.056229 16.80013 
1 1 1   -7    9    6 o  106.848   7.4429  931.272  126.053  974.909  152.757  838.143  223.159  108.830   8.8774   98.246   14.692 10.58456 17.16567 
1 1 1   -7    9    7 o   78.774   7.4691  509.474   92.725  543.910  104.424  381.107  201.614   81.191   8.1747   64.046   18.621 17.14485 20.33657 
1 1 1   -7    9    8 o  114.878   7.8080  1084.82  142.218  1169.06  171.351  898.301  254.966  118.640   9.1250   99.431   16.666 19.20895 19.00099 
1 1 1   -7    9    9 o   76.082   8.1596  481.522   97.473  514.858  106.180  302.902  245.781   78.516   8.6204   57.142   20.804 21.37344 22.51942 
1 1 1   -7    9   10 o  102.204   11.596  902.164  185.694  908.869  238.297  891.797  296.300   99.775   15.475   94.731   20.225 5.044044 25.46611 
1 1 1   -7    9   11 o   82.835   17.956  664.499  230.396  664.499  230.396   0.0000   0.0000   82.835   17.956  ?   ?  0.000000 17.95591 
1 1 1   -7    9   12 o   46.981   17.378  193.847  172.546  174.945  208.229  235.265  308.235   46.953   18.637   53.227   22.092 -6.274368 28.90292 
1 1 1   -7    9   13 o   71.958   15.501  492.086  172.666  483.863  202.254  514.186  331.567   69.312   18.099   66.245   24.157 3.067070 30.18458 
1 1 1   -7    9   14 o   47.623   21.268   98.447  329.549   0.0000   0.0000   98.447  329.549  ?   ?    47.623   21.268 0.000000 21.26752 
1 1 1   -7    9   15 o   27.773   12.681 -48.8195  124.975 -31.4527  135.649 -146.3296  321.426   29.800   13.448   40.030   18.949 -10.23062 23.23606 
1 1 1   -7    9   16 o   55.865   14.472  306.914  129.991  351.760  153.153  191.367  245.835   58.741   15.940   46.457   19.537 12.28417 25.21471 
1 1 1   -7    9   17 o   52.090   12.923  264.883  106.850  345.257  148.067  177.546  154.347   57.173   15.739   42.382   16.268 14.79126 22.63525 
1 1 1   -7    9   18 o   56.318   12.307  313.886  107.464  453.703  154.472  182.749  149.600   64.789   15.209   41.172   15.958 23.61669 22.04433 
1 1 1   -7   10    1 o  124.101   14.554  1316.15  282.613  1316.15  282.613   0.0000   0.0000  124.101   14.554  ?   ?  0.000000 14.55377 
1 1 1   -7   10    2 o  189.213   7.3795  2901.80  222.713  2713.94  270.789  3294.53  391.531  181.875   9.3663  198.367   12.437 -16.49197 15.56981 
1 1 1   -7   10    3 f   97.545   5.4513  768.445   84.476  674.804  102.181  970.653  150.155   90.986   7.0971  108.665   8.7371 -17.67980 11.25634 
1 1 1   -7   10    4 o   14.241   6.5543 -25.5429   34.303 -19.9186   34.976 -167.3848  175.648   14.931   6.7749   29.925   14.117 -14.99388 15.65852 
1 1 1   -7   10    5 o   76.179   8.6761  481.931  103.539  574.856  124.436  272.823  186.667   82.938   9.5829   55.173   18.239 27.76506 20.60329 
1 1 1   -7   10    6 o   36.471   15.097   53.762  143.393  212.666  209.034 -87.4726  197.070   50.952   19.072   34.640   15.857 16.31130 24.80269 
1 1 1   -7   10    7 o   60.446   16.956  343.148  170.114  250.630  230.173  454.516  252.535   53.591   20.022   67.404   21.121 -13.81321 29.10285 
1 1 1   -7   10    8 o   26.274   9.4940   49.689   51.046   49.689   51.046   0.0000   0.0000   26.274   9.4940  ?   ?  0.000000 9.493965 
1 1 1   -7   10    9 o   44.675   9.1184  172.042   62.777  173.668   64.827  147.549  251.600   44.810   9.3715   47.811   19.911 -3.000790 22.00613 
1 1 1   -7   10   10 o   96.496   8.3409  778.516  127.116  808.007  140.005  640.110  303.303   97.917   9.0673   76.315   23.008 21.60208 24.73033 
1 1 1   -7   10   11 o   37.643   16.401   31.691  184.815 -10.5195  223.207  123.730  329.599   38.612   17.354   49.187   21.653 -10.57578 27.74949 
1 1 1   -7   10   12 o   92.015   15.660  801.420  221.600  948.703  286.989  583.936  348.739   96.469   19.325   69.128   24.836 27.34074 31.46882 
1 1 1   -7   10   13 o   53.089   22.594  250.305  335.310   0.0000   0.0000  250.305  335.310  ?   ?    53.089   22.594 0.000000 22.59446 
1 1 1   -7   10   14 f   52.989   17.996  284.686  181.588  367.287  215.365   81.538  337.744   58.604   19.599   46.862   21.178 11.74266 28.85520 
1 1 1   -7   10   15 o   42.695   16.211  168.977  152.227  247.378  194.510   45.061  244.538   48.752   18.368   40.151   18.094 8.600647 25.78344 
1 1 1   -7   10   16 o  102.092   15.690  1065.77  247.320  1065.77  247.320   0.0000   0.0000  102.092   15.690  ?   ?  0.000000 15.69009 
1 1 1   -7   10   17 o   32.664   12.773   90.246   96.508  168.604  145.839   29.201  128.723   40.221   15.709   30.485   13.471 9.735741 20.69393 
1 1 1   -7   11    1 o   86.655   8.2394  619.956  112.512  619.956  112.512   0.0000   0.0000   86.655   8.2394  ?   ?  0.000000 8.239385 
1 1 1   -7   11    2 o   59.725   5.7362  290.888   53.973  263.100   68.504  336.372   87.642   56.224   7.8532   63.352   8.9203 -7.128120 11.88468 
1 1 1   -7   11    3 o   30.198   7.2312   77.297   34.369   64.676   45.299   94.417   52.759   28.157   8.9607   33.301   9.4786 -5.144594 13.04368 
1 1 1   -7   11    4 o   76.683   7.1313  484.055   86.225  460.786   92.277  644.175  242.064   74.546   7.8802   81.953   18.904 -7.406532 20.48041 
1 1 1   -7   11    5 o   40.521   8.8473  140.998   55.579  138.176   57.251  187.221  231.690   40.034   9.1637   49.613   19.670 -9.579258 21.69944 
1 1 1   -7   11    6 o   55.449   8.0536  258.501   69.145  247.182   71.892  398.179  252.548   53.997   8.6385   62.675   21.223 -8.678310 22.91333 
1 1 1   -7   11    7 o   97.253   8.3759  789.896  128.661  848.659  147.595  603.935  262.563  100.295   9.3334   76.325   20.937 23.97083 22.92341 
1 1 1   -7   11    8 o   57.504   8.4431  280.045   75.134  278.452   78.254  298.837  268.781   57.172   8.8687   55.808   21.456 1.363628 23.21690 
1 1 1   -7   11    9 o   43.819   9.5457  167.541   64.829  156.429   66.332  404.357  306.220   42.178   10.010   61.262   23.054 -19.08405 25.13313 
1 1 1   -7   11   10 o   61.065   9.7410  322.914   91.689  351.753   95.757   4.9500  317.957   63.794   9.7177   44.428   20.262 19.36570 22.47182 
1 1 1   -7   11   11 o  101.833   11.313  911.684  180.651  1115.36  218.799  475.490  320.199  111.624   12.504   63.460   23.634 48.16429 26.73783 
1 1 1   -7   11   12 o   38.206   16.831   31.605  199.468   6.0946  243.744   83.327  347.068   40.015   18.046   47.487   21.463 -7.472332 28.04152 
1 1 1   -7   11   13 o   75.413   18.939  599.914  227.489  823.510  299.369  294.366  349.957   85.199   21.907   54.091   23.053 31.10792 31.80210 
1 1 1   -7   11   14 o   34.430   14.977   43.255  153.604  150.394  234.286 -37.5173  203.425   43.686   18.746   34.464   15.898 9.221722 24.57991 
1 1 1   -7   11   15 o   76.624   19.633  696.935  241.043  696.935  241.043   0.0000   0.0000   76.624   19.633  ?   ?  0.000000 19.63349 
1 1 1   -7   11   16 o   31.085   14.393 -17.9579  169.029 -17.9579  169.029   0.0000   0.0000   31.085   14.393  ?   ?  0.000000 14.39262 
1 1 1   -7   12    1 o  170.557   9.1412  2427.76  247.776  2429.42  299.636  2424.19  440.635  168.766   11.195  161.503   17.379 7.263550 20.67241 
1 1 1   -7   12    2 o   54.059   7.5538  244.413   63.353  234.005   65.530  393.301  247.846   52.713   8.0491   62.430   21.025 -9.717136 22.51277 
1 1 1   -7   12    3 o  118.267   7.2774  1152.60  136.613  1091.66  146.455  1560.85  379.053  114.671   8.0585  126.587   19.391 -11.91671 20.99895 
1 1 1   -7   12    4 o   49.991   8.5217  212.777   65.512  224.746   67.977   56.646  245.510   51.381   8.5984   43.251   18.872 8.130661 20.73854 
1 1 1   -7   12    5 o   26.239   9.3570   51.242   49.413   51.998   50.434   33.136  246.754   26.451   9.4510   42.205   18.650 -15.75345 20.90776 
1 1 1   -7   12    6 o   25.661   9.3351   47.298   49.472   42.536   50.438  168.116  254.044   25.117   9.3749   48.361   20.063 -23.24416 22.14495 
1 1 1   -7   12    7 o   26.309   9.7196   48.675   53.941   53.036   55.030 -58.2717  272.517   27.005   9.8422   40.233   18.501 -13.22727 20.95599 
1 1 1   -7   12    8 o   35.653   10.665  111.612   65.353  103.000   66.909  290.383  304.837   34.480   10.882   54.698   22.256 -20.21863 24.77366 
1 1 1   -7   12    9 o   62.396   9.2162  335.327   88.962  330.953   92.404  390.781  329.022   61.743   9.7030   59.051   23.431 2.691990 25.36036 
1 1 1   -7   12   10 o  104.967   10.574  959.774  174.628  1105.39  205.162  576.864  332.691  111.692   11.689   68.150   24.282 43.54181 26.94904 
1 1 1   -7   12   11 o   51.904   10.155  238.191   81.059  235.181   83.374  290.139  346.348   51.394   10.525   54.209   23.014 -2.815907 25.30675 
1 1 1   -7   12   12 o   33.967   15.805 -77.3844  207.744 -18.7546  270.285 -162.0193  324.742   39.837   18.358   38.970   18.615 0.8664131 26.14495 
1 1 1   -7   12   13 o   27.858   12.869 -51.9976  134.019 -81.9446  256.034 -40.6959  157.288   35.983   16.996   30.512   14.040 5.470854 22.04524 
1 1 1   -7   12   14 o   28.160   12.219   22.258  101.721   55.337  230.048   14.218  113.411   38.009   17.296   28.771   12.682 9.237610 21.44714 
1 1 1   -7   12   15 o   28.578   13.680 -100.9674  177.359 -100.9674  177.359   0.0000   0.0000   28.578   13.680  ?   ?  0.000000 13.67990 
1 1 1   -7   13    1 o  102.771   5.8664  863.367   95.765  782.292  116.165  1035.34  169.187   97.027   7.5659  110.325   9.7135 -13.29749 12.31244 
1 1 1   -7   13    2 o   47.767   6.6443  190.361   49.251  135.311   59.367  311.891   88.208   39.313   9.5600   60.212   9.4996 -20.89896 13.47727 
1 1 1   -7   13    3 o   72.690   8.0657  443.896   91.940  467.590   98.805  290.952  251.033   74.436   8.4731   54.554   20.792 19.88134 22.45224 
1 1 1   -7   13    4 o  115.078   8.6032  1113.40  156.772  1157.36  180.837  980.408  314.525  116.442   9.8285   96.630   21.006 19.81271 23.19180 
1 1 1   -7   13    5 o   19.442   8.4830  -5.4977   49.602  -4.3187   50.352 -44.1997  288.497   19.697   8.5717   41.302   19.009 -21.60503 20.85187 
1 1 1   -7   13    6 o   35.661   10.645  112.092   65.162  104.728   66.703  265.995  304.934   34.653   10.854   53.182   22.015 -18.52854 24.54507 
1 1 1   -7   13    7 o   88.857   9.7637  681.060  136.097  749.208  151.713  400.211  307.986   92.754   10.436   59.244   22.915 33.50953 25.17953 
1 1 1   -7   13    8 o   33.986   10.739  100.823   65.152  100.655   66.495  104.869  325.852   33.998   10.860   47.015   21.061 -13.01702 23.69634 
1 1 1   -7   13    9 o   34.484   11.286  103.303   71.538  111.012   73.198 -60.9219  337.855   35.528   11.400   42.665   19.953 -7.136898 22.97989 
1 1 1   -7   13   10 o   39.206   11.220  139.521   73.724  138.447   75.426  162.507  348.991   39.039   11.401   48.951   21.871 -9.911110 24.66452 
1 1 1   -7   13   11 o   37.952   11.406  132.978   74.622  149.952   78.664 -19.5756  235.831   40.107   11.623   37.094   17.113 3.012280 20.68723 
1 1 1   -7   13   12 f   37.383   14.001  128.025  112.680   28.290  246.472  154.378  126.695   38.226   17.584   39.981   14.871 -1.755268 23.02941 
1 1 1   -7   13   13 o   35.302   16.628 -29.0383  242.005 -29.0383  242.005   0.0000   0.0000   35.302   16.628  ?   ?  0.000000 16.62840 
1 1 1   -7   13   14 o   28.359   11.999   49.157   93.638   72.571  156.075   35.989  117.043   33.312   14.771   29.187   12.874 4.125145 19.59332 
1 1 1   -7   14    1 o   29.945   8.3518   77.489   41.396   71.972   55.193   84.582   62.587   29.544   9.9217   31.719   10.565 -2.174870 14.49328 
1 1 1   -7   14    2 f   78.188   6.3788  505.432   78.857  428.370   92.154  716.179  152.397   71.077   8.2840   90.434   10.777 -19.35706 13.59334 
1 1 1   -7   14    3 o   20.752   8.8516   4.6132   51.671   1.3774   52.412  116.657  308.413   20.569   8.8476   46.891   20.779 -26.32278 22.58402 
1 1 1   -7   14    4 o   45.223   10.019  181.639   70.363  176.343   72.094  288.025  323.113   44.411   10.366   53.699   22.480 -9.288391 24.75541 
1 1 1   -7   14    5 o   58.174   9.1946  293.584   82.480  299.981   85.365  203.723  319.960   58.696   9.4380   50.021   21.687 8.675163 23.65200 
1 1 1   -7   14    6 o   63.159   9.7066  348.224   94.655  366.904   98.961  147.468  324.415   64.754   9.8955   48.033   21.297 16.72140 23.48326 
1 1 1   -7   14    7 o  128.013   10.207  1423.79  206.670  1617.83  251.827  1023.49  361.701  134.627   11.848   91.495   24.354 43.13200 27.08345 
1 1 1   -7   14    8 o   26.496   10.722   35.836   70.302   36.060   71.975   31.184  328.007   26.716   10.835   44.038   20.268 -17.32152 22.98232 
1 1 1   -7   14    9 o   39.792   17.187   95.728  199.440 -81.5381  281.508  274.368  282.597   37.821   17.851   50.196   21.020 -12.37479 27.57709 
1 1 1   -7   14   10 o   46.249   11.975  205.408   89.033  205.408   89.033   0.0000   0.0000   46.249   11.975  ?   ?  0.000000 11.97501 
1 1 1   -7   14   11 o   48.744   10.451  221.768   78.818  396.536  109.911   36.745  113.089   65.166   10.964   29.995   12.949 35.17134 16.96696 
1 1 1   -7   14   12 o   21.745   9.3730   9.7513   59.066   31.220   70.739 -39.6797  107.338   25.133   10.520   24.675   11.440 0.4576607 15.54182 
1 1 1   -7   14   13 o   26.283   10.883   45.690   74.551   45.690   74.551   0.0000   0.0000   26.283   10.883  ?   ?  0.000000 10.88288 
1 1 1   -7   15    1 o   47.020   7.5860  188.863   54.957  117.577   62.554  430.046  115.060   36.227   10.324   69.545   10.717 -33.31779 14.88106 
1 1 1   -7   15    2 o  124.755   9.4088  1340.22  185.844  1160.41  197.346  2749.37  552.451  114.590   10.930  154.134   23.190 -39.54339 25.63635 
1 1 1   -7   15    3 o   24.188   9.9904   22.552   62.596   22.552   62.596   0.0000   0.0000   24.188   9.9904  ?   ?  0.000000 9.990353 
1 1 1   -7   15    4 o   28.630   10.700   60.031   65.744   60.031   65.744   0.0000   0.0000   28.630   10.700  ?   ?  0.000000 10.69997 
1 1 1   -7   15    5 o   29.826   10.947   68.685   68.249   68.685   68.249   0.0000   0.0000   29.826   10.947  ?   ?  0.000000 10.94702 
1 1 1   -7   15    6 o   29.710   10.869   69.257   67.196   69.257   67.196   0.0000   0.0000   29.710   10.869  ?   ?  0.000000 10.86859 
1 1 1   -7   15    7 o   52.474   10.362  250.536   83.649  272.783   87.710   26.819  278.137   54.774   10.420   40.186   18.555 14.58820 21.28104 
1 1 1   -7   15    8 o   51.050   10.667  242.052   84.055  315.808   99.968   64.100  155.279   58.112   11.191   34.831   15.105 23.28089 18.79904 
1 1 1   -7   15    9 o   38.364   11.173  141.062   72.535  238.627   89.567 -44.8500  123.639   49.796   11.508   26.549   12.298 23.24766 16.84260 
1 1 1   -7   15   10 o   35.490   10.891  121.605   67.549  202.270   82.812 -38.7773  116.770   45.327   11.450   25.759   11.939 19.56872 16.54252 
1 1 1   -7   15   11 o   35.684   10.977  128.429   68.567  207.553   86.442  -5.8272  112.601   44.635   11.918   26.248   12.004 18.38761 16.91557 
1 1 1   -7   16    1 f   59.000   7.1304  294.309   65.740  247.697   82.685  374.407  108.388   52.531   10.236   64.403   10.943 -11.87222 14.98423 
1 1 1   -7   16    2 o   22.139   8.8027   26.216   46.529   8.5958   62.408   48.268   69.817   22.720   9.7104   27.537   10.835 -4.816339 14.54981 
1 1 1   -7   16    3 o   30.261   10.785   75.783   65.642   75.046   66.716   98.122  367.375   30.233   10.863   45.452   21.106 -15.21875 23.73703 
1 1 1   -7   16    4 o   42.183   10.905  166.268   73.907  164.566   75.887  197.626  325.732   41.847   11.163   46.393   20.897 -4.545471 23.69181 
1 1 1   -7   16    5 o   26.499   10.326   48.514   62.901   48.444   65.196   49.459  239.186   26.712   10.483   38.275   17.501 -11.56312 20.40100 
1 1 1   -7   16    6 o   36.614   10.826  126.912   67.642  124.706   73.157  139.907  177.569   36.190   11.372   39.459   16.600 -3.269199 20.12187 
1 1 1   -7   16    7 o   43.104   10.311  175.683   69.936  177.889   78.448  167.141  154.370   42.735   11.326   40.110   16.007 2.624897 19.60889 
1 1 1   -7   16    8 o   24.494   10.089   33.632   63.610   65.076   73.187 -63.4745  128.615   28.515   11.131   25.668   12.100 2.846773 16.44121 
1 1 1   -7   16    9 o   34.945   11.568  125.903   75.085  244.614  100.775 -22.2340  112.574   47.298   12.970   25.332   11.735 21.96613 17.49052 
1 1 1   -7   17    1 o   34.406   9.2147  108.700   51.581   82.321   65.467  151.885   83.763   30.550   10.783   39.319   12.138 -8.769447 16.23653 
1 1 1   -7   17    2 o   29.591   10.492   76.422   62.047   72.326   63.692  152.671  274.808   29.151   10.594   41.764   18.966 -12.61296 21.72393 
1 1 1   -7   17    3 o   28.050   10.340   65.409   60.980   64.454   62.907   80.294  248.286   28.059   10.470   38.355   17.645 -10.29525 20.51813 
1 1 1   -7   17    4 o   24.666   9.8553   39.300   58.588   54.993   60.666 -178.1156  225.803   26.655   10.206   29.934   14.592 -3.278841 17.80711 
1 1 1   -7   17    5 o   20.253   8.9397  -2.0862   56.550  -7.7203   59.280   54.890  188.512   20.229   9.0280   34.241   15.610 -14.01226 18.03297 
1 1 1   -7   17    6 f   36.450   14.972  145.760  139.585   0.0000   0.0000  145.760  139.585  ?   ?    36.450   14.972 0.000000 14.97150 
1 1 1   -7   17    7 o   38.267   10.725  150.007   68.091  230.944   88.080   29.794  107.344   46.698   11.816   27.301   12.169 19.39734 16.96163 
1 1 1   -7   18    1 o   41.313   8.7818  159.313   56.084  106.941   67.948  271.268   99.345   32.859   11.009   50.889   12.362 -18.03037 16.55308 
1 1 1   -7   18    2 o   27.341   10.311   65.821   61.325   61.903   65.547   93.326  173.668   27.118   10.548   33.871   15.257 -6.752131 18.54873 
1 1 1   -7   18    3 o   23.190   9.6667   31.140   59.384   24.161   66.328   59.329  133.310   23.281   9.9820   30.292   13.527 -7.011400 16.81167 
1 1 1   -7   18    4 o   28.342   10.314   77.009   60.396   88.864   71.190   46.565  114.087   29.936   11.145   28.391   12.606 1.545521 16.82649 
1 1 1   -6  -18    1 o   33.052   11.233  100.358   70.758  137.143  148.873   89.623   80.422   38.531   15.598   32.100   11.866 6.430786 19.59881 
1 1 1   -6  -18    2 o   46.484   11.212  205.351   82.166   51.687  144.958  278.094   99.736   33.358   14.530   53.765   11.941 -20.40692 18.80700 
1 1 1   -6  -18    3 o   26.226   10.285   46.220   62.701  -0.8585  151.500   55.951   68.876   31.287   14.157   27.873   10.821 3.414047 17.81917 
1 1 1   -6  -18    4 o   49.888   10.167  228.675   78.154  -2.5039  166.961  293.544   88.442   32.389   14.737   56.699   10.152 -24.31000 17.89548 
1 1 1   -6  -18    5 o   53.442   9.8482  259.870   80.854  372.815  204.212  238.874   88.049   54.911   19.068   50.252   11.264 4.659035 22.14636 
1 1 1   -6  -18    6 o   34.488   13.853   95.641  116.432  182.668  197.089   48.988  144.304   42.494   17.653   33.105   14.456 9.388969 22.81714 
1 1 1   -6  -18    7 o   62.655   7.6246  340.613   74.627  485.077  137.145  279.846   88.948   70.430   12.674   54.761   10.566 15.66871 16.50107 
1 1 1   -6  -18    8 o   45.872   11.438  205.140   83.404   0.0000   0.0000  205.140   83.404  ?   ?    45.872   11.438 0.000000 11.43839 
1 1 1   -6  -18    9 o   26.154   9.7692   54.846   54.790   66.100   97.155   49.598   66.347   30.334   12.478   26.501   10.520 3.832664 16.32101 
1 1 1   -6  -18   10 o   27.806   9.6853   68.689   52.706   72.233   78.912   65.835   70.817   29.562   11.553   28.420   10.989 1.142393 15.94489 
1 1 1   -6  -17    1 o   53.016   11.351  257.352   93.090   82.432  162.590  342.655  113.542   37.558   15.847   60.882   12.119 -23.32400 19.94928 
1 1 1   -6  -17    2 o   42.845   11.176  168.459   77.173   21.624  183.169  200.150   85.095   35.855   15.945   46.576   11.519 -10.72134 19.67012 
1 1 1   -6  -17    3 o   70.419   9.9172  435.854  108.304  253.069  207.228  504.542  127.034   49.575   18.892   75.141   10.919 -25.56585 21.82028 
1 1 1   -6  -17    4 o   43.825   12.005  178.727   86.397   32.485  228.910  203.020   93.298   39.173   17.593   46.537   12.360 -7.364166 21.50087 
1 1 1   -6  -17    5 o   55.233   10.523  273.967   89.319  254.370  247.972  276.889   95.746   49.820   20.144   55.098   11.275 -5.278038 23.08483 
1 1 1   -6  -17    6 o   46.675   11.669  202.292   86.641  110.235  265.809  213.235   91.646   43.604   19.308   47.751   12.036 -4.147118 22.75232 
1 1 1   -6  -17    7 o   29.275   9.6249   73.224   52.009   58.875   81.354   83.140   67.634   29.720   11.696   31.407   10.970 -1.687014 16.03521 
1 1 1   -6  -17    8 o   24.179   9.9737   24.623   62.276 -16.2751  281.662   26.725   63.856   39.571   18.410   24.601   10.118 14.97078 21.00697 
1 1 1   -6  -17    9 o   74.633   7.8328  476.740   91.852  1056.01  236.656  374.002   99.665  103.563   14.743   64.679   9.9820 38.88456 17.80427 
1 1 1   -6  -17   10 o   22.979   9.0601   31.362   48.904 -16.5307   80.234   59.672   61.687   23.236   10.427   27.831   10.372 -4.594801 14.70699 
1 1 1   -6  -17   11 o   43.918   10.528  180.197   72.793  378.831  292.368  167.070   75.160   52.139   21.567   41.977   11.068 10.16216 24.24157 
1 1 1   -6  -17   12 o   59.162   10.547  327.901   95.874  176.083  204.441  370.702  108.550   41.270   17.605   62.278   11.346 -21.00760 20.94452 
1 1 1   -6  -17   13 o   29.596   10.034   80.545   56.452   32.682   75.940  139.663   84.399   25.669   10.830   37.046   12.265 -11.37703 16.36222 
1 1 1   -6  -16    1 o   35.920   11.935  110.039   79.888  339.241  442.573  102.319   81.222   59.330   25.615   35.057   12.034 24.27336 28.30088 
1 1 1   -6  -16    2 o   42.461   11.817  161.650   82.972   56.516  429.355  165.728   84.566   51.000   23.367   42.956   11.922 8.043457 26.23260 
1 1 1   -6  -16    3 o   88.234   11.407  680.267  156.777  110.154  406.575  779.844  169.918   51.690   23.309   94.466   11.515 -42.77589 25.99838 
1 1 1   -6  -16    4 o   62.066   26.927  405.170  493.861   0.0000   0.0000  405.170  493.861  ?   ?    62.066   26.927 0.000000 26.92682 
1 1 1   -6  -16    5 o   59.148   26.482  299.488  514.453   0.0000   0.0000  299.488  514.453  ?   ?    59.148   26.482 0.000000 26.48201 
1 1 1   -6  -16    6 o   55.260   25.005  190.635  472.645   0.0000   0.0000  190.635  472.645  ?   ?    55.260   25.005 0.000000 25.00547 
1 1 1   -6  -16    7 o   92.806   10.368  744.344  150.855  760.019  160.078  619.950  450.940   93.380   10.956   68.606   27.365 24.77384 29.47636 
1 1 1   -6  -16    8 o   53.666   23.932  215.267  415.718   0.0000   0.0000  215.267  415.718  ?   ?    53.666   23.932 0.000000 23.93237 
1 1 1   -6  -16    9 o   44.081   8.4386  168.169   57.171  210.732   89.179  138.470   74.492   48.026   11.740   39.175   11.298 8.851250 16.29387 
1 1 1   -6  -16   10 o   83.024   7.5515  580.741   98.907  715.037  164.763  505.080  123.669   88.899   11.920   75.519   10.555 13.37962 15.92168 
1 1 1   -6  -16   11 o   22.868   9.0157   29.763   48.424 -21.3293   74.313   67.468   63.839   22.254   10.007   29.211   10.608 -6.957481 14.58270 
1 1 1   -6  -16   12 o   44.816   8.2716  175.762   56.949  259.338   96.849  131.591   70.409   52.555   11.838   37.744   11.013 14.81084 16.16852 
1 1 1   -6  -16   13 o   36.087   8.9615  117.356   51.346  129.857   79.439  108.385   67.293   37.158   11.871   34.374   10.920 2.783508 16.12910 
1 1 1   -6  -16   14 o   49.497   7.7986  214.572   59.531  258.995   94.910  185.758   76.438   51.776   11.760   44.199   10.909 7.577415 16.04085 
1 1 1   -6  -16   15 o   31.454   10.837   92.733   65.900   48.590  151.654  103.008   73.169   32.354   14.440   32.828   11.413 -0.4734154 18.40544 
1 1 1   -6  -15    1 o   25.543   10.237   31.431   63.420   95.358  410.592   29.869   64.190   52.109   23.468   25.486   10.269 26.62290 25.61601 
1 1 1   -6  -15    2 o   29.271   10.706   62.350   65.201  431.997  415.932   53.037   66.017   63.560   25.945   28.247   10.687 35.31352 28.05953 
1 1 1   -6  -15    3 o   63.170   9.6017  341.869   93.698  305.097  404.760  343.951   96.314   58.570   24.873   63.247   9.8696 -4.677502 26.75970 
1 1 1   -6  -15    4 o  108.189   10.239  999.087  174.591  777.904  412.555  1047.34  192.698   79.345   27.124  110.156   11.120 -30.81109 29.31435 
1 1 1   -6  -15    5 o  105.251   10.510  949.826  174.073  653.362  405.033  1016.99  192.786   73.123   26.694  108.346   11.323 -35.22301 28.99607 
1 1 1   -6  -15    6 o  131.131   6.9101  1415.09  144.020  1548.22  224.304  1321.71  187.857  134.490   10.541  125.024   9.4912 9.466179 14.18419 
1 1 1   -6  -15    7 f   67.323   8.7192  383.869   91.429  576.945  408.971  373.711   93.803   68.994   26.481   66.238   9.1205 2.756355 28.00736 
1 1 1   -6  -15    8 f   84.095   6.6263  582.992   88.161  692.301  151.486  527.010  108.411   89.384   10.848   78.979   8.7530 10.40490 13.93875 
1 1 1   -6  -15    9 o   21.335   8.5852   19.931   44.806   22.403   67.158   17.948   60.150   25.081   10.353   23.610   9.7759 1.470118 14.23881 
1 1 1   -6  -15   10 o   24.530   9.0791   41.517   47.109   82.570   72.146   11.003   62.200   32.148   11.323   23.238   9.8029 8.910177 14.97701 
1 1 1   -6  -15   11 o   73.606   6.8283  449.551   79.253  530.737  132.176  403.979   99.030   77.819   10.952   68.630   9.2849 9.188225 14.35805 
1 1 1   -6  -15   12 o   24.202   8.8961   41.649   45.095   43.880   67.586   39.860   60.542   27.122   10.664   25.849   10.114 1.273174 14.69806 
1 1 1   -6  -15   13 o   76.089   11.328  522.061  133.289  659.946  151.222   41.915  282.190   85.652   11.348   42.041   19.140 43.61128 22.25172 
1 1 1   -6  -15   14 o   69.908   10.430  438.975  112.743  553.207  136.468  193.399  200.092   77.866   11.319   44.765   18.097 33.10082 21.34559 
1 1 1   -6  -15   15 o   38.719   8.8333  134.566   53.347  151.862   80.039  120.742   71.558   39.919   11.769   36.013   11.236 3.905891 16.27154 
1 1 1   -6  -15   16 o   68.966   7.2697  409.662   78.764  432.937  113.778  388.244  109.146   68.042   10.848   64.200   11.058 3.841934 15.49044 
1 1 1   -6  -15   17 o   36.083   9.3526  123.168   54.271  113.001   74.369  134.751   79.378   33.860   11.516   36.445   11.886 -2.585129 16.55025 
1 1 1   -6  -14    1 o  101.668   27.162  1184.46  448.845  1184.46  448.845   0.0000   0.0000  101.668   27.162  ?   ?  0.000000 27.16223 
1 1 1   -6  -14    2 o   73.921   8.9234  459.478  103.085  607.918  406.548  449.279  106.567   73.022   26.731   72.891   9.3840 0.1314087 28.32992 
1 1 1   -6  -14    3 o   39.885   10.986  139.211   72.116 -61.4584  358.992  147.650   73.617   46.325   21.277   41.028   11.017 5.297115 23.96034 
1 1 1   -6  -14    4 o   52.563   21.359  212.365  280.294  270.547  353.587  113.975  459.808   57.346   23.719   55.358   24.892 1.987881 34.38323 
1 1 1   -6  -14    5 o   48.429   9.6062  202.225   71.583  315.584  368.496  197.779   72.973   59.411   24.355   47.784   9.9000 11.62708 26.29015 
1 1 1   -6  -14    6 o   83.509   8.5001  583.263  111.641   0.0000   0.0000  583.263  111.641  ?   ?    83.509   8.5001 0.000000 8.500084 
1 1 1   -6  -14    7 o  122.185   9.5923  1258.74  185.440   0.0000   0.0000  1258.74  185.440  ?   ?   122.185   9.5923 0.000000 9.592282 
1 1 1   -6  -14    8 f   95.360   6.5060  746.233   98.366  859.524  160.208  677.682  124.622  100.439   10.139   89.804   8.8138 10.63485 13.43455 
1 1 1   -6  -14    9 f  148.024   8.0021  1819.47  188.230  2099.32  317.827  1668.28  233.605  154.146   13.049  139.695   10.562 14.45041 16.78824 
1 1 1   -6  -14   10 o   22.565   8.3299   34.610   39.603   48.021   58.814   23.485   53.567   26.798   10.100   23.195   9.3683 3.602837 13.77555 
1 1 1   -6  -14   11 o   32.167   8.4185   89.422   43.694   93.469   63.425   85.767   60.281   33.137   10.609   31.921   10.356 1.216244 14.82539 
1 1 1   -6  -14   12 o  107.842   6.4784  956.386  110.919  973.473  159.594  940.420  154.267  107.023   9.4461  105.291   9.2807 1.732330 13.24238 
1 1 1   -6  -14   13 o  135.914   9.2089  1565.57  198.457  1664.95  316.676  1501.29  254.670  133.852   15.097  130.011   12.432 3.840820 19.55692 
1 1 1   -6  -14   14 o   84.439   6.8552  592.669   91.531  712.011  149.127  520.535  115.938   90.229   10.562   77.637   9.5648 12.59172 14.24918 
1 1 1   -6  -14   15 o   34.166   8.9728  103.597   49.526  138.071   74.108   75.774   66.576   38.784   11.294   30.470   10.862 8.313307 15.66908 
1 1 1   -6  -14   16 o   49.304   11.291  226.805   86.886  269.815   93.244 -56.6946  239.394   53.957   11.201   35.727   16.736 18.22964 20.13868 
1 1 1   -6  -14   17 o   93.113   7.9342  748.700  116.712  979.595  203.022  634.729  142.637  100.668   12.944   82.816   11.076 17.85229 17.03568 
1 1 1   -6  -14   18 o   31.324   9.4054   91.487   50.760   82.743   68.612  102.059   75.443   30.306   10.998   32.772   11.575 -2.466656 15.96707 
1 1 1   -6  -13    1 o  205.406   13.330  3651.73  434.366  3337.94  574.769  4069.59  663.265  188.387   19.406  206.491   20.405 -18.10362 28.15957 
1 1 1   -6  -13    2 o  112.013   10.890  1063.28  192.107  694.171  341.579  1234.05  232.333   80.973   24.418  119.775   12.338 -38.80154 27.35773 
1 1 1   -6  -13    3 o  140.460   10.253  1656.96  228.125  1667.34  431.630  1652.94  268.724  130.708   21.448  138.810   12.263 -8.102005 24.70609 
1 1 1   -6  -13    4 o   77.133   9.7837  502.266  117.661   74.758  308.141  575.238  127.308   48.603   21.177   82.580   9.8602 -33.97752 23.35989 
1 1 1   -6  -13    5 o   81.897   11.477  576.796  145.808 -63.3444  300.147  774.524  166.813   43.301   19.724   95.241   11.195 -51.94002 22.67933 
1 1 1   -6  -13    6 f  184.384   10.265  2856.09  300.691  3050.97  586.090  2786.47  350.308  176.954   21.186  180.191   12.261 -3.236847 24.47872 
1 1 1   -6  -13    7 o  131.527   7.2920  1419.79  152.379  1814.49  331.702  1314.22  171.552  142.827   14.774  125.834   8.5988 16.99260 17.09407 
1 1 1   -6  -13    8 o   50.070   6.5445  207.503   51.015  296.579   86.299  159.653   63.250   59.004   9.4915   42.998   9.4778 16.00626 13.41329 
1 1 1   -6  -13    9 o  118.316   7.4717  1153.37  140.278  1190.39  203.266  1119.71  193.836  118.115   10.913  114.658   10.724 3.457039 15.29974 
1 1 1   -6  -13   10 o   46.759   9.3678  188.589   67.431  285.343  333.186  184.456   68.856   56.957   23.232   46.134   9.6668 10.82312 25.16279 
1 1 1   -6  -13   11 o   55.720   9.0057  265.054   77.308  216.324  350.948  267.539   79.255   54.061   23.064   55.906   9.2087 -1.844879 24.83453 
1 1 1   -6  -13   12 o   79.291   6.0667  515.699   76.144  526.289  111.240  506.363  104.447   78.829   9.0091   77.507   8.5933 1.321869 12.45025 
1 1 1   -6  -13   13 o   89.168   6.6357  655.674   93.700  674.705  140.708  640.511  125.598   88.579   10.142   86.829   9.2095 1.750343 13.69937 
1 1 1   -6  -13   14 o   24.694   8.5999   46.805   41.554   45.906   59.776   47.646   57.806   26.596   10.144   26.581   10.014 0.1503944E-01 14.25373 
1 1 1   -6  -13   15 o   37.872   8.3140  124.254   48.846  121.295   71.043  126.907   67.269   37.001   11.131   37.782   10.685 -0.7808647 15.42942 
1 1 1   -6  -13   16 o   17.635   7.6946  -4.5196   40.811   29.520   58.366 -37.0831   57.086   24.328   9.7954   18.299   8.4342 6.029263 12.92612 
1 1 1   -6  -13   17 o   56.717   7.2483  273.909   64.072  250.831   86.833  301.490   94.929   52.349   10.759   57.532   10.740 -5.183018 15.20216 
1 1 1   -6  -13   18 o   45.597   8.5045  184.372   59.576  188.765   80.049  178.918   89.199   44.621   11.250   42.844   12.366 1.777168 16.71744 
1 1 1   -6  -13   19 o   30.322   9.6573   84.683   52.608   41.582   70.876  137.563   78.505   26.140   10.694   37.247   11.790 -11.10713 15.91793 
1 1 1   -6  -12    1 o  137.767   9.5072  1572.91  207.633  1331.60  370.286  1683.58  250.767  119.276   20.183  141.539   11.199 -22.26293 23.08225 
1 1 1   -6  -12    2 o   84.496   7.2844  584.874   97.215  1499.88  442.162  538.396   99.654  124.046   23.201   80.880   7.8225 43.16627 24.48383 
1 1 1   -6  -12    3 o  162.686   19.087  2420.13  485.865  2420.13  485.865   0.0000   0.0000  162.686   19.087  ?   ?  0.000000 19.08672 
1 1 1   -6  -12    4 o   26.905   9.6922   51.326   53.144   22.705  267.728   52.500   54.223   44.978   19.664   27.186   9.7905 17.79216 21.96684 
1 1 1   -6  -12    5 o  110.476   6.6188  993.444  116.093  1113.11  186.099  917.207  148.539  115.404   10.216  105.264   8.9313 10.14053 13.56935 
1 1 1   -6  -12    6 o  146.348   9.4098  1776.09  218.486   0.0000   0.0000  1776.09  218.486  ?   ?   146.348   9.4098 0.000000 9.409796 
1 1 1   -6  -12    7 o   55.009   6.0652  247.934   52.332  333.144   87.173  199.924   65.434   63.013   8.9228   48.601   8.7633 14.41127 12.50648 
1 1 1   -6  -12    8 f  106.739   8.1905  940.998  138.380   0.0000   0.0000  940.998  138.380  ?   ?   106.739   8.1905 0.000000 8.190492 
1 1 1   -6  -12    9 o   16.234   6.9330   0.1071   31.769   8.5764   48.675  -6.1781   41.932   20.846   8.7260   17.914   7.8084 2.932175 11.70955 
1 1 1   -6  -12   10 o   53.170   5.9211  232.082   49.363  237.591   72.217  227.251   67.628   52.917   8.8699   51.860   8.4679 1.056980 12.26299 
1 1 1   -6  -12   11 o   89.335   6.6893  654.778   94.625  744.020  160.130  606.894  117.296   93.165   10.987   85.143   8.7622 8.022621 14.05334 
1 1 1   -6  -12   12 o   53.049   6.2598  232.287   51.946  216.505   73.110  248.378   73.820   50.137   9.4898   54.016   8.8766 -3.878620 12.99422 
1 1 1   -6  -12   13 o   32.494   8.0320   90.804   41.391   89.911   60.333   91.597   56.891   32.590   10.338   32.721   9.9871 -0.1306572 14.37425 
1 1 1   -6  -12   14 o   76.300   8.5005  490.961  101.692  677.506  377.728  476.384  105.590   74.276   25.925   74.896   9.0204 -0.6203003 27.44958 
1 1 1   -6  -12   15 o   85.566   6.5308  603.861   88.459  588.318  123.365  620.309  126.910   82.965   9.4934   85.209   9.4995 -2.244019 13.43001 
1 1 1   -6  -12   16 o   43.454   7.6071  160.705   50.805  187.123   75.574  138.923   68.625   45.868   10.550   39.494   10.650 6.374279 14.99085 
1 1 1   -6  -12   17 o   63.094   6.6419  331.989   65.838  357.857   97.950  310.670   88.920   63.914   9.9305   59.601   9.6863 4.313251 13.87225 
1 1 1   -6  -12   18 o   89.870   6.8695  678.062   97.725  645.232  133.559  715.893  143.370   85.347   10.001   89.768   10.194 -4.421677 14.28041 
1 1 1   -6  -12   19 o   28.299   9.3953   69.399   49.512   82.351   68.395   55.139   71.767   30.933   11.011   28.074   11.005 2.859320 15.56746 
1 1 1   -6  -12   20 o   43.914   10.859  187.213   75.633  192.423   82.126  158.117  194.078   44.030   11.550   39.466   17.001 4.564030 20.55330 
1 1 1   -6  -11    1 o  165.729   18.214  2420.13  473.539   0.0000   0.0000  2420.13  473.539  ?   ?   165.729   18.214 0.000000 18.21439 
1 1 1   -6  -11    2 o   30.248   10.491   68.577   61.806   9.2269  261.661   72.084   63.606   44.887   19.537   30.870   10.646 14.01657 22.24927 
1 1 1   -6  -11    3 o   68.864   7.9967  389.887   86.200  1898.22  473.138  338.103   87.668  144.475   21.159   63.845   8.8467 80.63033 22.93396 
1 1 1   -6  -11    4 o  151.932   7.9580  1879.22  192.180  2333.96  473.353  1789.47  210.291  162.450   18.604  147.846   8.9598 14.60341 20.64890 
1 1 1   -6  -11    5 o  125.234   9.1381  1288.12  181.275  1074.71  267.567  1469.18  246.454  111.351   15.484  132.561   11.779 -21.20999 19.45510 
1 1 1   -6  -11    6 o   84.567   5.9100  579.302   79.217  701.975  147.863  529.918   93.816   91.801   10.274   80.508   7.3883 11.29224 12.65511 
1 1 1   -6  -11    7 f   66.288   5.4232  356.192   56.838  398.972   87.547  325.023   74.729   69.546   8.0406   62.798   7.6165 6.748093 11.07530 
1 1 1   -6  -11    8 o  192.606   8.1993  3031.41  251.893  3086.46  374.021  2985.71  340.757  191.139   12.334  188.775   11.370 2.363785 16.77517 
1 1 1   -6  -11    9 o  130.345   5.9383  1374.08  123.460  1452.33  189.898  1316.80  162.487  132.521   9.0380  126.613   8.0881 5.908203 12.12859 
1 1 1   -6  -11   10 o  102.411   5.6332  850.469   91.664  1027.30  160.775  765.303  111.575  111.149   9.1500   96.588   7.2961 14.56023 11.70283 
1 1 1   -6  -11   11 o   53.917   8.6236  245.296   71.662  223.640   73.466  670.027  325.358   51.197   9.3407   79.756   23.781 -28.55904 25.55011 
1 1 1   -6  -11   12 o   87.856   6.2381  630.683   86.848  690.274  141.863  594.961  109.837   90.296   10.019   84.566   8.2480 5.729843 12.97714 
1 1 1   -6  -11   13 o   16.011   6.8380   0.2393   30.907 -14.7545   45.473   13.112   42.134   17.836   7.9375   20.084   8.2347 -2.247999 11.43736 
1 1 1   -6  -11   14 o   68.210   6.0901  381.928   65.561  412.323   99.323  358.460   87.276   69.703   9.1552   65.151   8.6094 4.551460 12.56741 
1 1 1   -6  -11   15 o   80.067   6.2197  526.697   78.807  508.155  111.256  545.369  111.645   77.320   9.2019   80.306   8.8639 -2.985176 12.77667 
1 1 1   -6  -11   16 o   35.871   10.524  112.940   64.141   19.063  365.331  115.925   65.153   47.100   21.571   36.305   10.594 10.79410 24.03196 
1 1 1   -6  -11   17 o   92.263   6.6566  703.215   97.302  641.980  127.576  788.372  150.446   86.680   9.3770   95.718   10.002 -9.038002 13.71014 
1 1 1   -6  -11   18 o  102.297   7.1071  872.335  115.243  820.258  151.920  942.919  176.866   97.218   9.9369  103.482   10.878 -6.264000 14.73373 
1 1 1   -6  -11   19 o   30.913   9.2462   84.665   49.126  103.406   68.941   65.332   70.020   33.939   11.078   29.303   11.025 4.636589 15.62874 
1 1 1   -6  -11   20 o   21.620   8.7722   22.903   47.200   0.1063   63.104   51.853   71.112   21.830   9.5455   27.627   10.915 -5.797382 14.50002 
1 1 1   -6  -11   21 o   24.484   9.4524   44.358   52.328   62.320   72.419   24.734   75.697   28.124   11.045   24.971   10.684 3.153133 15.36706 
1 1 1   -6  -10    1 o   63.582   9.0707  334.031   89.383   49.370  238.382  380.600   96.418   45.580   19.207   67.933   9.1294 -22.35305 21.26657 
1 1 1   -6  -10    2 o   49.935   19.715  140.558  231.875  140.558  231.875   0.0000   0.0000   49.935   19.715  ?   ?  0.000000 19.71537 
1 1 1   -6  -10    3 o  242.033   11.141  4786.35  430.113  4729.70  710.277  4819.16  540.477  234.567   19.151  240.748   14.137 -6.180496 23.80402 
1 1 1   -6  -10    4 o  176.083   8.8595  2518.08  248.030  2583.53  460.265  2491.29  294.439  174.429   16.749  174.454   10.632 -0.2455139E-01 19.83891 
1 1 1   -6  -10    5 o  101.421   9.5910  843.399  153.311   0.0000   0.0000  843.399  153.311  ?   ?   101.421   9.5910 0.000000 9.591047 
1 1 1   -6  -10    6 o   52.002   6.3434  220.798   51.525  288.171   86.766  184.098   64.039   58.782   9.5846   46.883   8.8890 11.89868 13.07204 
1 1 1   -6  -10    7 o  124.114   10.137  1267.95  198.932   0.0000   0.0000  1267.95  198.932  ?   ?   124.114   10.137 0.000000 10.13736 
1 1 1   -6  -10    8 o   44.946   6.0585  165.601   42.326  172.967   63.149  159.592   57.034   45.294   9.0575   43.582   8.5100 1.712143 12.42812 
1 1 1   -6  -10   10 o   37.940   6.8127  120.078   39.712  138.729   62.302  107.315   51.539   40.249   9.7970   35.497   9.0694 4.752064 13.35054 
1 1 1   -6  -10   11 o   39.864   6.5226  132.086   40.038  169.581   63.137  106.866   51.782   44.602   9.1810   35.358   9.1215 9.244114 12.94187 
1 1 1   -6  -10   12 o  166.478   7.4398  2265.65  197.554  2300.44  287.069  2234.35  272.283  165.104   10.963  163.055   10.526 2.048462 15.19800 
1 1 1   -6  -10   13 o   17.993   7.0590   16.083   29.549   8.5610   42.761   22.958   40.879   19.689   8.2047   21.162   8.3025 -1.473055 11.67259 
1 1 1   -6  -10   14 o   53.806   9.0299  246.547   74.751  266.889   77.486 -26.4694  283.868   56.051   8.9695   42.922   19.405 13.12939 21.37724 
1 1 1   -6  -10   15 o   80.387   6.2842  530.160   79.935  522.826  111.918  537.797  114.208   78.655   9.0882   79.761   9.1423 -1.105072 12.89093 
1 1 1   -6  -10   16 o  102.227   6.8560  861.776  111.143  858.467  159.653  864.888  154.818  100.126   10.137  100.754   9.7559 -0.6278839 14.06864 
1 1 1   -6  -10   17 o   78.006   6.4542  502.072   79.583  469.718  104.153  547.464  123.364   74.298   8.9703   79.754   9.9115 -5.456268 13.36800 
1 1 1   -6  -10   18 o   65.755   9.6740  373.791   98.429   0.0000   0.0000  373.791   98.429  ?   ?    65.755   9.6740 0.000000 9.674017 
1 1 1   -6  -10   19 o   52.828   7.2240  236.092   59.276  244.045   82.462  227.589   85.265   52.318   10.248   50.119   10.970 2.199055 15.01259 
1 1 1   -6  -10   20 o   34.695   9.2416  108.419   52.060   88.936   70.218  132.200   77.577   32.040   11.178   37.634   11.692 -5.593674 16.17577 
1 1 1   -6  -10   21 o   39.812   9.0987  144.416   56.515  175.921   79.546  112.304   80.309   42.690   11.447   34.655   11.962 8.035744 16.55682 
1 1 1   -6  -10   22 o   41.427   9.6759  163.945   62.778  260.873   99.566   99.984   80.882   49.937   12.523   32.234   11.903 17.70214 17.27750 
1 1 1   -6   -9    1 f  150.730   11.036  1851.97  263.480  1769.78  347.421  1963.26  404.234  145.946   15.145  153.096   16.832 -7.150467 22.64248 
1 1 1   -6   -9    2 o  110.963   8.1781  996.157  143.724  935.696  254.916  1024.33  174.020  105.554   15.612  112.182   9.8244 -6.628410 18.44602 
1 1 1   -6   -9    3 o   46.012   9.4808  177.044   67.264  151.288  196.235  180.473   71.602   48.771   18.432   46.390   9.9734 2.380787 20.95727 
1 1 1   -6   -9    4 o  209.705   11.863  3587.47  395.178  3337.94  495.396  4024.06  655.295  200.623   15.604  218.436   18.997 -17.81345 24.58416 
1 1 1   -6   -9    5 o  137.937   9.4402  1544.33  206.447  1347.86  265.967  1842.13  327.447  127.720   13.249  149.262   13.914 -21.54256 19.21274 
1 1 1   -6   -9    6 o  109.825   7.9710  976.654  138.680  1057.64  255.985  943.013  164.989  112.409   14.624  107.510   9.7268 4.899651 17.56300 
1 1 1   -6   -9    7 o   95.537   9.3735  746.104  140.998  497.521  188.626  1060.89  212.262   75.945   16.073  113.326   11.922 -37.38108 20.01165 
1 1 1   -6   -9    8 o  187.846   10.934  2892.20  326.175  2729.86  430.445  3111.13  499.861  180.290   15.108  191.623   16.516 -11.33363 22.38339 
1 1 1   -6   -9    9 o  113.132   6.1041  1032.80  109.740  998.979  155.484  1066.36  154.910  110.536   8.8942  114.327   8.5570 -3.790894 12.34215 
1 1 1   -6   -9   10 o   33.447   6.9471   93.684   35.850   97.385   53.041   90.571   48.643   34.007   9.4428   32.809   9.0166 1.197887 13.05620 
1 1 1   -6   -9   11 o   62.474   5.2663  316.265   51.988  343.786   78.059  294.326   69.694   64.595   7.7299   59.767   7.4743 4.827633 10.75247 
1 1 1   -6   -9   12 o  126.296   6.6051  1296.77  132.594  1260.40  184.900  1335.27  190.247  123.278   9.4759  126.910   9.4665 -3.632164 13.39433 
1 1 1   -6   -9   13 o   23.032   7.5756   41.749   32.218   26.938   45.864   56.179   45.269   22.572   8.8114   26.769   8.9855 -4.197155 12.58496 
1 1 1   -6   -9   14 o   90.510   6.0178  667.783   86.381  641.306  114.043  703.418  132.304   87.866   8.2333   91.627   9.1761 -3.760872 12.32837 
1 1 1   -6   -9   15 o   71.534   6.1249  419.138   69.211  418.421   96.043  419.911   99.824   70.544   8.7215   70.519   9.0862 0.2483368E-01 12.59454 
1 1 1   -6   -9   16 o  103.833   9.0342  906.845  148.131  897.488  162.522  952.768  360.053  102.670   10.053   92.870   24.099 9.800201 26.11161 
1 1 1   -6   -9   17 o   46.836   6.8037  183.537   49.340  229.087   75.344  149.334   65.288   51.414   9.5387   41.186   10.031 10.22815 13.84253 
1 1 1   -6   -9   18 o   22.878   8.3773   36.606   39.935  -0.4874   52.977   85.424   60.776   20.561   8.8697   31.835   10.402 -11.27340 13.66985 
1 1 1   -6   -9   19 o   32.107   10.839   86.196   65.876   0.0000   0.0000   86.196   65.876  ?   ?    32.107   10.839 0.000000 10.83914 
1 1 1   -6   -9   20 o   64.534   6.7216  349.418   68.173  324.852   93.512  377.285   99.598   60.436   10.054   65.335   9.8646 -4.899181 14.08520 
1 1 1   -6   -9   21 o   56.244   7.6904  273.178   67.184  229.412   85.327  344.570  108.979   49.514   11.081   60.506   11.716 -10.99189 16.12572 
1 1 1   -6   -9   22 o   27.990   9.7262   68.927   53.136   53.321   70.867   88.966   80.307   27.290   10.860   31.570   11.820 -4.280077 16.05164 
1 1 1   -6   -8    1 o  170.531   15.991  2400.62  429.881  2400.62  429.881   0.0000   0.0000  170.531   15.991  ?   ?  0.000000 15.99115 
1 1 1   -6   -8    2 o  203.787   9.6053  3343.56  312.213  3161.53  492.098  3466.21  403.919  195.975   15.879  206.514   12.319 -10.53909 20.09734 
1 1 1   -6   -8    3 o  119.537   7.5781  1150.91  143.739  1178.77  275.727  1140.52  168.438  119.373   14.799  118.762   8.9578 0.6115875 17.29852 
1 1 1   -6   -8    4 o   22.716   9.0781   20.503   49.723   0.0000   0.0000   20.503   49.723  ?   ?    22.716   9.0781 0.000000 9.078147 
1 1 1   -6   -8    5 o   60.776   5.5207  298.012   52.933  281.646   73.892  315.261   75.864   58.664   8.1142   62.178   7.8226 -3.513515 11.27091 
1 1 1   -6   -8    6 o  117.597   5.6262  1107.16  105.531  1127.59  152.278  1088.29  146.383  118.157   8.1295  116.101   7.9526 2.055588 11.37245 
1 1 1   -6   -8    7 o   82.280   5.6081  544.683   73.162  558.339  107.010  532.698  100.253   82.905   8.1999   81.023   7.8562 1.882584 11.35597 
1 1 1   -6   -8    9 o  273.522   9.9913  6072.25  435.893  6347.18  669.318  5869.76  574.401  276.095   15.258  266.674   13.549 9.420746 20.40518 
1 1 1   -6   -8   10 o  124.055   6.1283  1237.30  121.261  1289.91  181.021  1194.47  163.320  125.751   9.0862  121.155   8.5053 4.595673 12.44591 
1 1 1   -6   -8   11 o   58.865   7.3909  284.513   67.864  475.409  206.348  261.361   71.862   72.854   17.889   56.177   8.2672 16.67696 19.70663 
1 1 1   -6   -8   12 o   62.082   5.2331  312.184   51.336  341.258   76.896  288.806   68.953   64.397   7.6351   59.214   7.4666 5.182468 10.67921 
1 1 1   -6   -8   13 o   48.550   5.7709  192.941   43.814  162.386   58.772  231.165   65.735   43.773   8.7240   52.622   8.0909 -8.848881 11.89836 
1 1 1   -6   -8   14 o   90.987   5.8647  672.979   84.658  583.367  108.017  815.676  136.307   83.926   8.1729   99.129   8.7092 -15.20299 11.94343 
1 1 1   -6   -8   15 o  157.979   8.1079  2061.01  203.613  1951.87  290.146  2166.91  285.809  150.534   12.189  159.459   11.311 -8.924652 16.62815 
1 1 1   -6   -8   16 o   85.658   6.3117  600.862   85.627  586.863  118.456  616.182  123.918   83.524   9.0356   85.510   9.2320 -1.985985 12.91790 
1 1 1   -6   -8   17 o   81.615   8.7127  561.086  111.668  563.450  118.853  543.289  326.108   81.488   9.3115   69.272   24.094 12.21625 25.83042 
1 1 1   -6   -8   18 o   52.726   6.5062  231.089   53.556  205.512   71.253  264.300   81.195   48.591   9.5340   55.254   9.5589 -6.663204 13.50075 
1 1 1   -6   -8   19 o   56.394   6.6758  264.725   58.883  225.591   76.678  320.972   91.928   50.795   9.8194   60.829   9.8083 -10.03440 13.87893 
1 1 1   -6   -8   20 o   75.876   10.050  502.553  118.634   0.0000   0.0000  502.553  118.634  ?   ?    75.876   10.050 0.000000 10.04976 
1 1 1   -6   -8   21 o   55.558   7.3974  263.892   63.924  230.876   84.073  309.136   98.416   50.073   10.841   58.019   11.038 -7.945942 15.47116 
1 1 1   -6   -8   22 o   58.391   7.6254  295.706   69.323  251.524   88.636  365.305  111.248   51.556   11.107   61.926   11.692 -10.36945 16.12599 
1 1 1   -6   -8   23 o   77.283   11.553  590.928  138.045  590.928  138.045   0.0000   0.0000   77.283   11.553  ?   ?  0.000000 11.55333 
1 1 1   -6   -7    1 o  155.311   15.021  1977.07  367.449  1977.07  367.449   0.0000   0.0000  155.311   15.021  ?   ?  0.000000 15.02053 
1 1 1   -6   -7    2 o  157.756   8.2912  2001.46  207.896  1894.97  330.290  2071.34  267.543  152.371   13.738  160.089   10.537 -7.717697 17.31332 
1 1 1   -6   -7    3 o  116.940   14.705  1126.74  268.207   0.0000   0.0000  1126.74  268.207  ?   ?   116.940   14.705 0.000000 14.70450 
1 1 1   -6   -7    4 o  266.053   21.129  5894.64  889.252   0.0000   0.0000  5894.64  889.252  ?   ?   266.053   21.129 0.000000 21.12908 
1 1 1   -6   -7    5 o  215.725   11.897  3770.21  407.770  3651.74  527.565  3946.02  642.671  211.051   15.786  218.293   18.637 -7.241211 24.42383 
1 1 1   -6   -7    6 o  179.048   9.8504  2588.46  280.232  2372.17  306.909  3672.87  687.198  171.041   11.314  209.299   20.863 -38.25867 23.73307 
1 1 1   -6   -7    7 o  204.846   10.685  3396.15  347.897  3126.57  368.957  5557.27  1044.67  196.195   11.846  253.804   26.182 -57.60963 28.73672 
1 1 1   -6   -7    8 o   67.810   7.7106  374.010   81.914  371.108   91.947  385.172  180.335   67.352   8.7667   67.072   16.872 0.2807465 19.01365 
1 1 1   -6   -7    9 o  198.221   7.7323  3159.54  244.469  3207.43  357.564  3117.51  335.001  198.475   11.342  195.863   10.765 2.611298 15.63699 
1 1 1   -6   -7   10 o   77.821   5.3332  487.495   65.800  514.148   98.596  466.092   88.354   79.508   7.8784   75.754   7.4071 3.754196 10.81365 
1 1 1   -6   -7   11 o  152.936   6.4863  1881.69  158.226  1821.55  211.790  1957.66  238.032  149.645   8.9135  154.885   9.6838 -5.240387 13.16156 
1 1 1   -6   -7   12 o   77.644   5.5284  487.027   68.018  505.501   96.834  469.035   95.562   78.615   7.8266   75.645   8.0437 2.970070 11.22299 
1 1 1   -6   -7   13 o   72.723   8.4305  436.794   95.975   0.0000   0.0000  436.794   95.975  ?   ?    72.723   8.4305 0.000000 8.430470 
1 1 1   -6   -7   14 f   46.369   6.0899  176.825   43.952  104.463   53.929  319.962   75.848   34.984   9.4443   62.140   7.8262 -27.15556 12.26558 
1 1 1   -6   -7   15 o  157.236   7.5407  2023.71  189.117  1797.42  236.786  2422.35  314.279  146.326   10.209  168.626   11.758 -22.30038 15.57214 
1 1 1   -6   -7   16 o   51.482   6.1163  218.302   49.241  277.538   77.559  178.301   63.734   57.283   8.7677   45.594   9.0829 11.68864 12.62422 
1 1 1   -6   -7   17 o   44.529   6.6316  165.323   45.663  135.599   59.598  207.576   71.058   39.474   9.5659   49.076   9.4202 -9.602100 13.42559 
1 1 1   -6   -7   18 o   74.481   6.1548  455.882   72.463  400.943   92.613  542.607  116.360   68.841   8.6236   79.871   9.3083 -11.02968 12.68905 
1 1 1   -6   -7   19 o   96.696   7.0074  774.297  107.344  781.156  150.627  767.220  153.015   95.309   10.060   94.254   10.348 1.055115 14.43259 
1 1 1   -6   -7   20 o   28.258   9.0069   67.008   45.754   63.540   61.123   71.428   69.004   28.837   10.394   30.455   11.033 -1.618450 15.15779 
1 1 1   -6   -7   21 o   52.137   11.302  249.984   91.276   0.0000   0.0000  249.984   91.276  ?   ?    52.137   11.302 0.000000 11.30206 
1 1 1   -6   -7   22 o   29.074   9.7729   73.333   53.551   69.946   70.299   78.016   82.657   29.595   11.064   31.267   11.928 -1.672323 16.26869 
1 1 1   -6   -7   23 o  100.408   12.015  994.228  188.607  994.228  188.607   0.0000   0.0000  100.408   12.015  ?   ?  0.000000 12.01533 
1 1 1   -6   -6    1 o  217.540   12.178  3824.46  420.864  3912.69  620.520  3749.29  572.731  218.377   17.974  214.085   16.910 4.292145 24.67867 
1 1 1   -6   -6    2 o  164.910   8.0749  2178.62  212.399  2103.08  339.696  2227.11  272.161  160.868   13.360  166.187   10.318 -5.318573 16.88061 
1 1 1   -6   -6    4 o  174.119   8.2147  2429.60  228.141  2433.14  398.567  2427.88  278.230  172.760   14.601  173.557   10.094 -0.7968597 17.75049 
1 1 1   -6   -6    5 o  214.113   8.1229  3674.41  277.410  3718.95  399.944  3633.12  385.111  214.517   11.733  212.092   11.426 2.425507 16.37765 
1 1 1   -6   -6    6 o   33.807   6.6426   94.645   34.541  146.312   53.251   57.116   45.384   41.998   8.2438   27.304   8.9917 14.69322 12.19881 
1 1 1   -6   -6    7 o  176.551   6.8578  2496.32  193.117  2516.98  274.994  2476.23  271.261  176.629   9.7994  175.200   9.7456 1.429230 13.82048 
1 1 1   -6   -6    8 o  218.355   8.2771  3828.55  288.273  3830.34  410.581  3826.80  404.840  217.309   11.891  217.257   11.726 0.5154419E-01 16.69997 
1 1 1   -6   -6    9 o  149.551   6.3745  1792.10  152.056  1769.29  211.308  1816.59  218.976  147.988   8.9947  149.916   9.2021 -1.927643 12.86795 
1 1 1   -6   -6   10 o  327.201   11.904  8703.71  621.276  8475.28  827.571  8998.71  940.445  319.881   16.274  328.259   18.031 -8.377472 24.28880 
1 1 1   -6   -6   11 o  160.943   9.2103  2101.54  235.453  1933.18  267.392  2682.71  496.800  153.788   10.973  178.058   17.728 -24.26985 20.84936 
1 1 1   -6   -6   12 o  143.071   6.9569  1649.60  158.757  1475.49  209.572  1884.05  243.193  134.274   9.8542  151.715   10.108 -17.44110 14.11624 
1 1 1   -6   -6   13 o   76.636   6.3592  476.789   77.030  570.929  121.827  414.085   99.428   83.121   9.3514   70.731   9.0184 12.39018 12.99151 
1 1 1   -6   -6   14 o   86.356   5.9102  604.665   80.918  538.005  104.015  706.848  128.782   80.814   8.1821   92.510   8.8351 -11.69548 12.04188 
1 1 1   -6   -6   15 o  139.543   12.184  1660.84  268.468   0.0000   0.0000  1660.84  268.468  ?   ?   139.543   12.184 0.000000 12.18416 
1 1 1   -6   -6   16 o   93.526   6.1811  713.642   91.686  638.078  117.701  830.257  146.217   87.516   8.5408   99.544   9.3175 -12.02743 12.63968 
1 1 1   -6   -6   17 o   97.266   6.5050  775.008  100.337  755.142  140.877  795.460  142.942   94.635   9.4597   97.218   9.3330 -2.582237 13.28872 
1 1 1   -6   -6   18 o   46.619   6.7564  181.491   48.775  191.529   67.920  170.801   70.089   47.033   9.3826   44.108   10.170 2.925037 13.83722 
1 1 1   -6   -6   19 o   51.019   7.0422  218.067   55.779  233.070   76.166  200.713   81.916   51.804   9.5703   47.424   11.037 4.380886 14.60812 
1 1 1   -6   -6   20 o   81.486   6.7368  549.710   86.774  503.618  110.495  623.879  140.164   76.771   9.2072   84.670   10.612 -7.899261 14.04921 
1 1 1   -6   -6   21 o   38.070   8.7177  127.444   51.796  126.900   68.918  128.149   78.519   37.480   10.884   37.627   11.775 -0.1461830 16.03480 
1 1 1   -6   -6   22 o   30.848   11.776   73.588   80.598   0.0000   0.0000   73.588   80.598  ?   ?    30.848   11.776 0.000000 11.77559 
1 1 1   -6   -6   23 o   29.929   10.075   80.980   56.912   94.870   78.137   65.284   83.061   32.290   11.734   29.501   11.751 2.789343 16.60680 
1 1 1   -6   -5    1 o  265.904   14.158  5727.60  598.317  6257.21  994.542  5427.20  749.023  274.612   22.915  257.457   18.360 17.15442 29.36329 
1 1 1   -6   -5    2 f  281.788   14.591  6436.62  653.538   0.0000   0.0000  6436.62  653.538  ?   ?   281.788   14.591 0.000000 14.59056 
1 1 1   -6   -5    3 o  346.704   14.574  9718.87  805.945  9543.94  1335.87  9818.98  1010.58  338.356   24.928  346.658   18.342 -8.301941 30.94935 
1 1 1   -6   -5    4 o  308.792   12.932  7687.84  636.940  8503.37  1334.05  7447.05  724.899  318.332   26.515  303.356   14.982 14.97647 30.45485 
1 1 1   -6   -5    5 o  258.024   9.3569  5340.94  385.087  5395.91  561.195  5292.02  529.387  258.139   13.679  255.817   13.017 2.321396 18.88257 
1 1 1   -6   -5    6 o  205.326   7.7490  3376.54  253.781  3308.65  347.578  3454.06  371.406  202.566   10.797  206.876   11.298 -4.309647 15.62760 
1 1 1   -6   -5    7 o   92.020   4.8111  678.365   70.369  720.585  105.245  644.231   94.633   94.616   7.0239   89.477   6.6789 5.139679 9.692456 
1 1 1   -6   -5    8 f   98.130   5.0324  771.670   78.502  775.804  112.038  767.683  110.027   98.147   7.2072   97.641   7.1137 0.5057449 10.12664 
1 1 1   -6   -5    9 o  104.041   4.9992  865.423   82.960  814.730  107.730  939.284  130.039  100.621   6.7516  107.951   7.6008 -7.329674 10.16645 
1 1 1   -6   -5   10 o  347.297   12.037  9784.55  666.789  9264.26  821.806 10787.02  1140.72  336.177   15.326  358.871   20.008 -22.69373 25.20354 
1 1 1   -6   -5   11 o   69.487   5.2299  388.747   57.540  305.666   73.708  518.369   92.067   61.177   7.7260   79.994   7.2961 -18.81689 10.62659 
1 1 1   -6   -5   12 o  264.298   11.445  5703.89  482.479  5412.57  735.825  5923.61  639.024  252.288   18.413  266.689   15.084 -14.40056 23.80277 
1 1 1   -6   -5   13 o  171.810   7.9397  2390.21  217.580  2181.12  299.807  2622.89  316.262  162.340   11.656  178.347   11.174 -16.00711 16.14691 
1 1 1   -6   -5   14 o   64.729   5.8307  340.330   59.553  319.324   78.386  369.009   91.588   62.155   8.0991   66.681   8.8284 -4.525646 11.98070 
1 1 1   -6   -5   15 o   91.563   5.8622  680.244   85.165  592.960  108.626  819.486  137.200   84.779   8.1328   99.549   8.7288 -14.76994 11.93042 
1 1 1   -6   -5   16 o   43.748   9.5583  164.783   64.832   0.0000   0.0000  164.783   64.832  ?   ?    43.748   9.5583 0.000000 9.558327 
1 1 1   -6   -5   17 o   81.186   6.1206  538.843   78.675  538.981  112.399  538.711  110.160   80.107   8.9498   80.171   8.7570 -0.6449127E-01 12.52137 
1 1 1   -6   -5   18 o  101.778   6.3598  848.669  102.727  743.598  128.712  1033.04  170.500   94.173   8.6662  110.409   9.7830 -16.23637 13.06945 
1 1 1   -6   -5   19 o  125.747   8.0008  1318.22  159.637  1438.91  255.158  1240.59  204.632  127.328   12.734  119.858   10.821 7.470695 16.71083 
1 1 1   -6   -5   20 o   69.544   9.2993  414.376  100.568  425.331  104.191  265.019  384.703   70.351   9.5306   55.185   23.853 15.16594 25.68689 
1 1 1   -6   -5   21 o   27.059   9.2386   59.071   47.863   14.105   61.188  129.958   76.826   23.227   9.7564   38.008   11.607 -14.78070 15.16265 
1 1 1   -6   -5   22 o   55.761   7.7246  267.372   66.857  278.758   94.259  255.845   94.844   54.954   11.135   52.244   11.675 2.710003 16.13399 
1 1 1   -6   -5   23 o   55.859   8.7866  278.633   75.700  432.973  119.812  176.083   97.663   67.491   11.545   41.712   13.145 25.77933 17.49471 
1 1 1   -6   -4    1 o  253.387   13.578  5201.82  546.756  5338.59  813.262  5089.02  738.582  254.325   20.215  248.864   18.744 5.460770 27.56803 
1 1 1   -6   -4    2 o  188.270   10.459  2857.45  312.849  2920.90  468.206  2806.28  420.498  189.117   15.663  185.708   14.306 3.408646 21.21294 
1 1 1   -6   -4    3 o  245.543   12.562  4873.57  490.320  4478.50  532.412  7079.91  1258.19  234.890   14.278  289.244   27.607 -54.35448 31.08085 
1 1 1   -6   -4    4 o  230.057   9.6649  4247.58  354.650  5245.92  883.369  4055.75  387.228  251.409   22.259  224.625   10.808 26.78435 24.74423 
1 1 1   -6   -4    6 o  269.403   9.5387  5823.23  409.880  5877.00  598.024  5775.59  562.887  269.371   13.967  267.565   13.189 1.805756 19.21014 
1 1 1   -6   -4    7 o  195.562   10.268  3080.82  319.177  4388.26  787.928  2824.16  349.103  229.874   21.748  186.917   11.770 42.95662 24.72863 
1 1 1   -6   -4    8 o  131.645   8.1302  1394.47  169.881  1242.18  198.509  1811.23  328.382  123.903   10.133  148.944   13.986 -25.04057 17.27143 
1 1 1   -6   -4    9 o  219.372   8.2188  3861.27  287.580  4074.03  444.978  3708.66  376.858  224.116   12.498  214.192   11.069 9.923935 16.69458 
1 1 1   -6   -4   10 o  174.197   7.2221  2433.31  200.665  2164.05  224.734  3492.21  445.672  163.865   8.6288  206.840   13.584 -42.97554 16.09309 
1 1 1   -6   -4   11 o  115.361   10.213  1083.65  185.978  1083.65  185.978   0.0000   0.0000  115.361   10.213  ?   ?  0.000000 10.21284 
1 1 1   -6   -4   12 o  156.264   7.4489  1964.71  185.660  1952.69  301.020  1972.10  235.866  154.148   12.347  155.842   9.5347 -1.694504 15.59978 
1 1 1   -6   -4   13 o  113.531   6.1795  1039.37  111.480  937.322  151.564  1159.64  164.549  107.139   8.9512  119.315   8.7065 -12.17602 12.48707 
1 1 1   -6   -4   14 o   30.466   8.6450   77.575   43.957   74.262   45.518  123.405  169.309   29.951   8.8870   43.997   16.998 -14.04627 19.18080 
1 1 1   -6   -4   15 o  105.220   6.3668  899.094  106.350  917.812  165.566  885.946  138.761  104.955   10.011  103.738   8.4598 1.217285 13.10720 
1 1 1   -6   -4   16 o   43.419   6.2739  155.958   42.189  127.307   55.933  193.774   64.259   38.492   9.2296   47.803   8.7502 -9.311264 12.71818 
1 1 1   -6   -4   17 o  133.836   8.1359  1481.92  172.854  1412.89  224.697  1581.98  270.542  128.740   11.050  134.892   12.725 -6.152039 16.85253 
1 1 1   -6   -4   18 o   96.226   6.2862  757.938   95.952  685.554  126.684  855.341  146.955   90.332   8.9085  100.794   9.2438 -10.46136 12.83780 
1 1 1   -6   -4   19 o  148.210   8.9019  1845.79  209.464  2183.56  379.886  1698.24  251.081  153.351   15.755  139.950   11.346 13.40073 19.41499 
1 1 1   -6   -4   20 o   28.781   8.9811   69.880   45.716   56.597   61.125   86.741   68.869   28.027   10.348   32.427   11.082 -4.399256 15.16233 
1 1 1   -6   -4   21 o   77.367   6.9194  498.144   84.485  527.518  121.743  470.856  117.340   77.925   10.028   73.402   10.306 4.522652 14.37957 
1 1 1   -6   -4   22 o   26.489   9.5693   54.668   51.855   65.548   69.263   40.793   78.217   29.290   10.976   27.599   11.257 1.691071 15.72172 
1 1 1   -6   -4   23 o   24.237   10.775  -5.2337   83.587   0.0000   0.0000  -5.2337   83.587  ?   ?    24.237   10.775 0.000000 10.77494 
1 1 1   -6   -4   24 o   60.662   9.2260  340.764   86.455  478.741  137.238  249.980  111.321   67.544   13.212   47.453   13.848 20.09074 19.13976 
1 1 1   -6   -3    1 o  223.655   17.471  4115.11  618.320   0.0000   0.0000  4115.11  618.320  ?   ?   223.655   17.471 0.000000 17.47145 
1 1 1   -6   -3    2 o  168.649   9.6885  2293.59  259.526  2476.22  415.820  2177.06  332.164  173.918   15.141  163.610   12.831 10.30847 19.84657 
1 1 1   -6   -3    3 o  136.553   12.111  1516.14  261.051  1516.14  261.051   0.0000   0.0000  136.553   12.111  ?   ?  0.000000 12.11120 
1 1 1   -6   -3    4 o  143.940   7.0508  1658.57  161.878  1618.57  256.375  1685.10  208.754  141.304   11.474  144.625   9.0958 -3.321075 14.64209 
1 1 1   -6   -3    5 o  116.141   7.8294  1085.24  144.192   0.0000   0.0000  1085.24  144.192  ?   ?   116.141   7.8294 0.000000 7.829431 
1 1 1   -6   -3    6 o  221.992   8.2855  3948.23  293.373  4099.33  445.626  3832.64  389.750  225.220   12.453  218.016   11.246 7.203506 16.77998 
1 1 1   -6   -3    7 o  187.523   7.1655  2814.14  214.323  2759.62  291.643  2878.16  316.018  185.146   9.9117  188.980   10.526 -3.833542 14.45804 
1 1 1   -6   -3    8 o  113.019   7.1493  1026.51  128.214   0.0000   0.0000  1026.51  128.214  ?   ?   113.019   7.1493 0.000000 7.149255 
1 1 1   -6   -3    9 o   89.392   5.2638  640.962   74.721  521.990   90.333  898.731  132.965   80.422   7.1156  105.583   7.9539 -25.16122 10.67219 
1 1 1   -6   -3   10 o  367.904   28.848 11730.75  1679.27   0.0000   0.0000 11730.75  1679.27  ?   ?   367.904   28.848 0.000000 28.84791 
1 1 1   -6   -3   11 o  208.283   8.2736  3488.01  274.863  3120.07  309.112  4877.86  600.774  196.409   9.8989  243.370   15.558 -46.96089 18.44023 
1 1 1   -6   -3   12 o  142.317   6.9112  1626.73  156.884  1508.82  225.300  1737.72  218.587  136.066   10.461  146.363   9.4131 -10.29767 14.07289 
1 1 1   -6   -3   13 o   30.196   6.8883   76.292   32.442   54.744   45.283   99.014   46.500   26.792   8.9870   34.323   8.5310 -7.530846 12.39128 
1 1 1   -6   -3   14 o  160.823   7.7477  2095.81  198.742  2114.46  332.574  2085.46  247.868  158.662   13.263  159.397   9.7968 -0.7345428 16.48910 
1 1 1   -6   -3   15 o   74.823   5.5177  453.552   65.386  408.747   89.819  504.066   95.371   70.349   8.1560   78.339   7.7335 -7.989853 11.23955 
1 1 1   -6   -3   16 o   73.549   6.0820  441.144   70.709  449.557  100.234  432.810   99.763   73.417   8.7308   71.967   8.8793 1.449898 12.45266 
1 1 1   -6   -3   17 o   80.439   9.2345  544.265  116.332   0.0000   0.0000  544.265  116.332  ?   ?    80.439   9.2345 0.000000 9.234458 
1 1 1   -6   -3   18 o   72.339   6.3897  429.855   72.968  514.755  117.006  375.823   93.343   77.868   9.6257   66.643   9.0125 11.22469 13.18634 
1 1 1   -6   -3   19 o  128.639   8.0593  1378.29  164.527  1625.07  291.142  1262.50  199.423  134.503   13.765  121.403   10.399 13.10054 17.25130 
1 1 1   -6   -3   20 o   60.837   6.8852  308.151   65.635  324.526   91.185  290.546   94.550   61.278   9.6484   57.415   10.719 3.863087 14.42158 
1 1 1   -6   -3   21 o   68.463   9.8232  406.715  104.195  406.715  104.195   0.0000   0.0000   68.463   9.8232  ?   ?  0.000000 9.823176 
1 1 1   -6   -3   22 o   29.653   9.8285   75.468   54.192  129.014   73.528   11.796   80.180   37.430   11.338   25.423   10.939 12.00746 15.75522 
1 1 1   -6   -3   23 o   60.688   12.562  358.020  117.593   0.0000   0.0000  358.020  117.593  ?   ?    60.688   12.562 0.000000 12.56204 
1 1 1   -6   -3   24 o   56.683   9.4476  299.664   82.410  416.795  126.439  213.153  108.662   63.255   12.967   43.754   13.873 19.50113 18.99015 
1 1 1   -6   -2    1 o  211.997   11.549  3642.13  389.040  3766.36  586.343  3544.43  519.986  213.493   17.369  207.690   15.816 5.802643 23.49104 
1 1 1   -6   -2    2 o  164.874   9.4501  2193.84  247.479  2257.54  369.671  2142.10  333.149  166.079   14.088  162.059   12.998 4.020416 19.16801 
1 1 1   -6   -2    3 o  132.530   11.691  1429.15  244.603   0.0000   0.0000  1429.15  244.603  ?   ?   132.530   11.691 0.000000 11.69106 
1 1 1   -6   -2    4 o  162.628   7.4686  2119.34  193.733  2103.08  331.557  2127.77  238.727  160.715   13.047  162.488   9.2494 -1.772751 15.99271 
1 1 1   -6   -2    5 o   61.000   6.4909  301.060   62.184   0.0000   0.0000  301.060   62.184  ?   ?    61.000   6.4909 0.000000 6.490857 
1 1 1   -6   -2    6 o  219.510   9.3623  3866.37  327.797  4022.44  605.982  3801.81  389.742  221.648   17.277  217.083   11.295 4.565659 20.64166 
1 1 1   -6   -2    7 o  156.905   8.7096  1979.41  217.116  1804.73  243.570  2655.07  479.037  149.557   10.273  180.001   16.882 -30.44464 19.76219 
1 1 1   -6   -2    8 o   39.669   5.1580  127.842   31.864  145.191   49.350  115.438   41.729   41.934   7.6605   37.343   7.2675 4.591270 10.55934 
1 1 1   -6   -2    9 o  187.947   7.1989  2828.75  215.809  2555.08  233.412  4440.65  566.468  178.516   8.1975  233.333   15.305 -54.81737 17.36244 
1 1 1   -6   -2   10 o   77.059   5.0466  476.720   61.686  402.162   82.058  573.596   93.538   70.447   7.4141   84.325   7.0182 -13.87800 10.20905 
1 1 1   -6   -2   11 o  162.254   13.081  2153.48  335.658   0.0000   0.0000  2153.48  335.658  ?   ?   162.254   13.081 0.000000 13.08103 
1 1 1   -6   -2   12 o  106.935   5.8356  919.063   99.157  849.524  144.619  980.755  136.217  102.250   8.9577  110.150   7.8037 -7.900108 11.88015 
1 1 1   -6   -2   13 o   68.407   5.3494  377.471   57.904  349.159   83.499  403.701   80.367   65.261   8.2028   70.436   7.2574 -5.175232 10.95245 
1 1 1   -6   -2   14 o   70.035   5.8690  397.349   64.957  378.506   87.663  420.291   96.730   67.819   8.2756   71.412   8.6701 -3.593117 11.98567 
1 1 1   -6   -2   15 o   87.975   8.9990  640.110  124.498  640.110  124.498   0.0000   0.0000   87.975   8.9990  ?   ?  0.000000 8.999010 
1 1 1   -6   -2   16 o  119.868   7.5041  1177.61  142.748  1326.72  236.892  1092.59  178.870  124.699   12.061  114.305   9.9089 10.39454 15.60932 
1 1 1   -6   -2   17 o  136.488   8.2605  1541.49  178.984  1859.20  329.782  1408.83  213.100  144.772   14.476  129.077   10.440 15.69456 17.84766 
1 1 1   -6   -2   18 o   38.033   7.7589  123.175   45.474  172.588   67.498   82.107   61.536   44.576   9.7635   31.630   10.473 12.94630 14.31802 
1 1 1   -6   -2   19 o  140.781   8.5367  1657.95  190.785  2153.48  389.467  1501.50  218.840  151.649   16.361  132.432   10.445 19.21686 19.41047 
1 1 1   -6   -2   20 o   84.568   6.8239  591.818   91.263  643.444  137.432  551.093  122.062   86.374   10.170   80.107   9.7545 6.267014 14.09218 
1 1 1   -6   -2   21 o   68.232   7.1078  388.778   76.219  504.756  122.912  316.316   97.155   76.042   10.407   59.879   10.558 16.16322 14.82514 
1 1 1   -6   -2   22 o   56.338   7.8009  272.412   68.218  291.521   94.138  251.280   98.996   56.590   10.824   51.590   12.219 5.000046 16.32330 
1 1 1   -6   -2   23 o   36.577   10.303  124.662   62.676  155.597   83.635   85.034   94.659   40.041   12.084   32.507   12.667 7.534008 17.50684 
1 1 1   -6   -2   24 o   70.678   8.9417  456.869   98.548  728.640  176.312  333.388  118.846   82.818   13.835   55.723   13.511 27.09544 19.33832 
1 1 1   -6   -1    1 o   75.092   9.1556  460.369  107.389   0.0000   0.0000  460.369  107.389  ?   ?    75.092   9.1556 0.000000 9.155622 
1 1 1   -6   -1    2 o  261.675   13.956  5590.68  580.377  5567.84  814.997  5614.18  826.683  258.052   19.956  259.003   20.170 -0.9507751 28.37370 
1 1 1   -6   -1    3 o  185.209   8.2302  2754.66  243.129  2846.92  447.754  2716.08  289.531  186.165   15.212  183.357   9.9370 2.807281 18.17003 
1 1 1   -6   -1    4 o  128.605   6.2269  1323.79  127.732  1388.51  239.007  1297.91  151.124  130.640   11.590  127.022   7.4923 3.617737 13.80122 
1 1 1   -6   -1    5 o  328.894   11.933  8728.13  625.981  8979.50  940.574  8528.27  838.700  330.764   17.895  323.091   16.328 7.672760 24.22432 
1 1 1   -6   -1    6 o  123.024   5.2304  1209.44  102.634  1251.20  151.474  1173.99  139.551  124.757   7.6491  120.879   7.2718 3.877800 10.55401 
1 1 1   -6   -1    7 o  151.435   6.4690  1834.08  156.254  1609.62  175.504  2692.18  343.155  141.563   7.8028  182.492   11.853 -40.92911 14.19098 
1 1 1   -6   -1    8 o  122.373   6.0299  1197.32  117.696  1273.88  213.339  1163.82  141.113  125.428   10.768  120.349   7.3869 5.079102 13.05831 
1 1 1   -6   -1    9 o  211.016   11.066  3594.68  371.162  3308.67  418.238  4654.91  805.261  201.939   13.055  236.450   21.590 -34.51064 25.22979 
1 1 1   -6   -1   10 o  145.749   6.8595  1701.52  159.465  1705.55  272.287  1699.41  196.733  144.825   11.892  145.241   8.5297 -0.4161682 14.63501 
1 1 1   -6   -1   11 o  283.070   15.008  6569.32  675.189  6580.77  957.489  6558.00  952.254  279.261   21.666  278.835   21.579 0.4256897 30.57867 
1 1 1   -6   -1   12 o   57.045   5.5990  263.148   50.288  263.312   71.408  262.987   70.832   56.633   8.1389   56.611   8.0731 0.2241135E-01 11.46377 
1 1 1   -6   -1   13 o   60.744   5.7378  298.673   54.934  332.331   83.349  272.823   73.044   63.599   8.4238   57.575   8.1844 6.023891 11.74498 
1 1 1   -6   -1   14 o   25.857   7.4217   55.335   32.212   61.247   45.361   49.321   45.751   27.789   8.9798   25.927   9.0242 1.861244 12.73078 
1 1 1   -6   -1   15 o   26.612   7.3635   59.267   32.313   55.849   43.972   63.279   47.645   26.706   8.8535   28.207   9.2093 -1.501043 12.77478 
1 1 1   -6   -1   16 o  131.664   7.9839  1425.04  166.876  1801.48  325.617  1290.95  194.338  143.507   14.421  124.310   9.8829 19.19644 17.48224 
1 1 1   -6   -1   17 o   68.310   6.1514  382.117   66.305  421.998   99.961  350.784   88.602   70.790   9.0609   64.537   8.8397 6.253769 12.65864 
1 1 1   -6   -1   18 o  121.459   11.405  1269.81  218.367   0.0000   0.0000  1269.81  218.367  ?   ?   121.459   11.405 0.000000 11.40529 
1 1 1   -6   -1   19 o  122.238   7.8332  1242.09  151.922  1687.67  316.643  1108.85  173.153  135.869   14.853  114.324   9.5841 21.54494 17.67670 
1 1 1   -6   -1   20 o   69.414   6.8690  400.044   75.053  435.249  109.866  369.238  102.772   70.961   9.9828   65.149   10.227 5.811996 14.29140 
1 1 1   -6   -1   21 o   62.053   7.5366  324.166   73.063  438.013  114.267  245.427   95.028   70.706   10.447   51.992   11.737 18.71333 15.71279 
1 1 1   -6   -1   22 o   65.143   8.0810  364.954   82.163  542.557  134.804  259.979  103.638   77.186   11.283   52.200   12.593 24.98545 16.90797 
1 1 1   -6   -1   23 o   60.160   8.7266  320.701   81.293  433.623  120.369  225.998  110.232   67.769   11.550   46.914   13.806 20.85480 18.00011 
1 1 1   -6    0    1 o   94.082   6.4732  712.621   96.548  720.754  141.586  705.552  131.998   94.102   9.5661   93.206   8.9904 0.8961334 13.12769 
1 1 1   -6    0    2 o  227.773   12.234  4218.52  442.850  4191.53  619.096  4246.81  633.729  224.861   17.397  226.195   17.707 -1.334000 24.82283 
1 1 1   -6    0    3 o  165.360   7.1081  2192.52  187.479  3181.85  575.425  2075.03  198.299  195.327   18.698  160.790   7.7321 34.53720 20.23384 
1 1 1   -6    0    4 o  185.245   7.7933  2752.69  230.269  3669.62  636.846  2614.78  246.979  210.028   19.224  180.434   8.5817 29.59364 21.05219 
1 1 1   -6    0    6 o  253.885   10.713  5184.17  433.811  4759.77  607.265  5626.46  619.935  241.578   15.848  263.083   14.834 -21.50507 21.70723 
1 1 1   -6    0    7 o   84.139   4.8350  567.348   64.615  612.471  118.831  548.407   76.991   86.985   8.6807   82.620   5.8808 4.365723 10.48516 
1 1 1   -6    0    8 o  123.683   5.9731  1223.05  117.835  1064.14  146.641  1512.66  197.967  114.974   8.0470  137.025   9.1098 -22.05135 12.15495 
1 1 1   -6    0    9 o  385.485   29.848 12746.93  1820.92 12746.93  1820.92   0.0000   0.0000  385.485   29.848  ?   ?  0.000000 29.84801 
1 1 1   -6    0   10 o   26.046   6.4976   56.456   26.905   44.435   37.078   69.824   39.101   24.286   8.1322   29.087   8.1185 -4.801258 11.49102 
1 1 1   -6    0   11 o  207.613   11.128  3496.21  367.153  3994.80  653.651  3266.40  443.773  218.614   18.933  199.667   14.023 18.94727 23.56047 
1 1 1   -6    0   12 o  175.627   14.075  2545.32  390.975   0.0000   0.0000  2545.32  390.975  ?   ?   175.627   14.075 0.000000 14.07522 
1 1 1   -6    0   13 o  122.776   7.4672  1219.58  145.535  1648.65  306.060  1094.22  165.435  140.576   13.829  115.883   9.0215 24.69382 16.51131 
1 1 1   -6    0   14 o  110.873   7.0823  997.427  124.593  1211.28  224.602  902.366  149.745  120.481   11.841  104.863   9.0412 15.61746 14.89782 
1 1 1   -6    0   15 o  131.748   7.9303  1419.55  165.872  1573.86  272.146  1328.35  209.226  136.209   12.672  126.264   10.484 9.944908 16.44642 
1 1 1   -6    0   16 o  144.866   12.595  1800.67  288.121  1800.67  288.121   0.0000   0.0000  144.866   12.595  ?   ?  0.000000 12.59462 
1 1 1   -6    0   17 o  139.757   8.3846  1618.88  186.041  2433.95  454.896  1455.17  203.870  161.335   17.983  131.581   9.7838 29.75343 20.47255 
1 1 1   -6    0   18 o  138.269   12.678  1673.04  276.488   0.0000   0.0000  1673.04  276.488  ?   ?   138.269   12.678 0.000000 12.67791 
1 1 1   -6    0   19 o   80.065   6.8155  529.808   86.210  647.915  140.158  457.930  109.340   86.746   10.333   73.144   9.6041 13.60152 14.10727 
1 1 1   -6    0   20 o   22.992   9.0238   28.931   48.307  -3.3688   61.263   82.026   78.545   21.779   9.4662   32.488   11.771 -10.70887 15.10519 
1 1 1   -6    0   21 o   31.544   9.9023   85.787   55.482  120.966   72.273   35.306   86.576   36.834   11.259   28.469   11.753 8.365242 16.27600 
1 1 1   -6    0   22 o   49.960   9.2152  221.646   70.729  244.452   93.383  190.960  108.324   51.045   11.717   44.081   13.836 6.963875 18.13108 
1 1 1   -6    0   23 o   20.766   9.2157  -7.3533   60.886 -18.7952   74.838   15.048  104.714   22.059   9.9689   27.753   12.212 -5.694345 15.76398 
1 1 1   -6    1    1 o  126.998   7.5602  1299.25  152.451  1355.99  231.781  1255.99  202.392  128.953   11.386  124.325   10.299 4.628510 15.35272 
1 1 1   -6    1    2 o   21.611   6.4408   37.841   23.869   9.2919   42.043   51.419   28.995   19.887   8.1980   24.979   6.9979 -5.092585 10.77860 
1 1 1   -6    1    3 o  224.648   17.444  4176.08  620.158  4176.08  620.158   0.0000   0.0000  224.648   17.444  ?   ?  0.000000 17.44429 
1 1 1   -6    1    6 o  166.361   13.209  2248.60  347.618   0.0000   0.0000  2248.60  347.618  ?   ?   166.361   13.209 0.000000 13.20909 
1 1 1   -6    1    7 o  177.896   9.5863  2547.04  271.006  3205.43  552.891  2338.83  310.918  197.618   17.729  170.095   11.528 27.52240 21.14770 
1 1 1   -6    1    8 o  263.089   13.687  5608.76  572.362  6464.52  1044.82  5241.85  684.148  278.227   23.772  253.211   17.039 25.01596 29.24763 
1 1 1   -6    1    9 o  247.547   13.054  4969.52  513.610  5404.44  847.956  4717.50  645.490  254.895   21.045  239.795   16.986 15.10037 27.04485 
1 1 1   -6    1   10 o   78.120   5.8518  491.069   72.386  522.396  107.501  465.084   97.907   80.201   8.5348   75.671   8.2453 4.529648 11.86708 
1 1 1   -6    1   11 o  277.873   14.424  6330.27  637.085  7770.91  1291.53  5867.00  732.390  297.747   27.506  265.862   17.366 31.88556 32.52964 
1 1 1   -6    1   12 o  116.247   10.397  1103.97  190.742   0.0000   0.0000  1103.97  190.742  ?   ?   116.247   10.397 0.000000 10.39703 
1 1 1   -6    1   13 o  145.590   8.4087  1721.10  194.434  2265.67  406.974  1560.04  221.327  163.664   15.786  138.030   10.124 25.63379 18.75310 
1 1 1   -6    1   14 o  130.367   7.8832  1384.31  163.151  1583.61  277.971  1279.57  201.511  137.187   12.853  124.425   10.245 12.76203 16.43655 
1 1 1   -6    1   15 o   94.284   6.6395  723.958   99.210  768.637  147.029  686.611  134.425   96.055   9.7308   90.863   9.4118 5.192024 13.53775 
1 1 1   -6    1   16 o  128.164   11.497  1398.26  232.525  1398.26  232.525   0.0000   0.0000  128.164   11.497  ?   ?  0.000000 11.49686 
1 1 1   -6    1   17 o   47.831   7.3770  191.610   54.470  258.028   77.992  128.363   76.108   55.025   9.2120   38.437   11.511 16.58754 14.74346 
1 1 1   -6    1   18 o   78.141   10.578  526.055  128.457   0.0000   0.0000  526.055  128.457  ?   ?    78.141   10.578 0.000000 10.57847 
1 1 1   -6    1   19 o   23.983   9.0814   36.954   47.695   38.005   58.448   34.859   82.513   25.527   9.9520   28.202   11.539 -2.675558 15.23761 
1 1 1   -6    1   20 o   64.878   7.7472  353.745   78.583  388.180  105.792  311.357  117.376   66.797   10.257   58.294   12.959 8.503090 16.52763 
1 1 1   -6    1   21 o   92.923   8.0403  729.961  117.994  897.488  186.183  617.511  152.538   99.911   11.918   82.728   11.903 17.18241 16.84410 
1 1 1   -6    1   22 o   82.122   8.1106  580.123  104.849  582.229  137.423  577.189  162.195   79.878   11.085   77.120   13.687 2.757385 17.61277 
1 1 1   -6    1   23 o   25.864   10.493   41.445   67.518   36.908   83.927   49.768  113.673   27.063   11.400   30.442   13.060 -3.378941 17.33605 
1 1 1   -6    2    1 o  178.706   9.6976  2580.99  275.387  2380.29  321.760  3130.64  532.480  171.030   11.868  194.188   17.375 -23.15749 21.04170 
1 1 1   -6    2    2 o   70.797   5.3446  403.209   59.908  403.951   85.328  402.488   84.129   70.534   7.7100   70.420   7.6111 0.1141815 10.83392 
1 1 1   -6    2    3 o  208.369   16.203  3571.25  534.265  3571.25  534.265   0.0000   0.0000  208.369   16.203  ?   ?  0.000000 16.20267 
1 1 1   -6    2    6 o  115.840   10.197  1086.09  186.486   0.0000   0.0000  1086.09  186.486  ?   ?   115.840   10.197 0.000000 10.19702 
1 1 1   -6    2    7 f  350.650   18.297 10060.79  1019.81  9706.53  1328.94 10568.25  1590.51  340.949   24.602  353.191   28.475 -12.24265 37.63126 
1 1 1   -6    2    8 o  427.911   21.980 15176.70  1495.15 14145.19  1736.84 18128.61  2938.17  409.386   26.746  446.837   41.707 -37.45105 49.54616 
1 1 1   -6    2    9 o  278.441   14.421  6313.80  638.285  5870.25  743.855  7552.23  1242.96  267.123   17.556  297.605   26.461 -30.48193 31.75538 
1 1 1   -6    2   10 o  334.326   16.953  9208.22  901.058  8519.63  1001.65 12129.09  2062.97  319.743   19.737  364.653   35.936 -44.90958 40.99928 
1 1 1   -6    2   11 o  168.594   9.4261  2300.62  252.463  2155.92  309.346  2589.22  436.877  162.437   12.025  176.687   15.664 -14.24982 19.74789 
1 1 1   -6    2   12 o  189.771   15.385  3005.45  461.687   0.0000   0.0000  3005.45  461.687  ?   ?   189.771   15.385 0.000000 15.38528 
1 1 1   -6    2   13 o  133.295   8.0341  1443.62  170.014  1360.05  212.422  1592.55  283.585  128.546   10.451  138.022   13.036 -9.476242 16.70796 
1 1 1   -6    2   14 o  122.370   7.6692  1220.80  148.932  1154.38  187.349  1334.85  245.487  118.065   10.044  125.852   12.390 -7.786377 15.94970 
1 1 1   -6    2   15 o  127.251   8.0391  1329.83  162.329  1382.81  235.682  1282.01  223.905  127.759   11.695  123.076   11.540 4.683311 16.43059 
1 1 1   -6    2   16 o  134.207   8.4162  1490.79  179.247  1521.83  254.075  1460.04  252.916  133.074   12.103  130.152   12.330 2.922348 17.27733 
1 1 1   -6    2   17 o   65.705   7.1972  357.750   74.193  358.589   91.607  356.150  126.491   65.086   9.0707   63.076   13.005 2.009548 15.85567 
1 1 1   -6    2   18 o   59.499   13.881  325.665  129.318   0.0000   0.0000  325.665  129.318  ?   ?    59.499   13.881 0.000000 13.88057 
1 1 1   -6    2   19 o   85.372   7.5567  607.541  101.836  594.586  126.639  631.250  171.315   83.305   9.7132   83.488   13.312 -0.1825714 16.47891 
1 1 1   -6    2   20 o   68.908   8.2174  401.397   88.536  410.861  109.348  383.384  150.860   68.669   10.301   63.360   15.135 5.309277 18.30831 
1 1 1   -6    2   21 o  182.278   11.544  2980.18  333.901  3476.14  586.942  2742.87  405.999  175.320   21.436  168.017   15.318 7.302979 26.34649 
1 1 1   -6    2   22 o   49.640   10.952  229.851   84.388  266.726  102.887  154.053  147.510   52.500   12.472   40.380   15.791 12.11972 20.12235 
1 1 1   -6    2   23 o   61.464   9.3594  347.949   88.859  409.479  126.074  287.212  125.260   63.118   12.957   50.608   14.667 12.51016 19.57053 
1 1 1   -6    3    1 o  142.569   6.6291  1628.18  150.746  1628.93  185.274  1626.70  259.295  142.205   8.2031  141.411   11.598 0.7935638 14.20579 
1 1 1   -6    3    2 o  194.566   6.5953  3031.54  204.676  5566.31  732.453  2816.84  213.168  259.758   17.785  187.485   7.1284 72.27330 19.16081 
1 1 1   -6    3    3 o  146.603   6.4565  1720.29  150.976  2343.92  295.039  1499.06  175.727  170.211   10.925  136.473   8.1093 33.73854 13.60577 
1 1 1   -6    3    4 o  102.921   6.4778  850.885  105.798  795.708  134.002  942.200  172.386   99.241   8.5489  107.793   10.146 -8.551987 13.26731 
1 1 1   -6    3    5 o  131.860   6.0493  1390.29  127.229  1309.24  136.928  1902.28  344.173  127.742   6.7443  152.685   14.299 -24.94312 15.80956 
1 1 1   -6    3    6 o  280.113   14.641  6367.64  651.864  6034.47  812.146  6970.98  1092.89  271.106   18.900  289.064   23.919 -17.95816 30.48437 
1 1 1   -6    3    7 o  194.777   10.370  3058.05  321.016  2813.59  365.028  3892.37  674.362  186.387   12.348  217.022   19.696 -30.63457 23.24684 
1 1 1   -6    3    8 o  149.032   8.5852  1788.15  203.215  1727.50  265.569  1873.83  315.655  145.925   11.503  151.627   13.183 -5.701508 17.49611 
1 1 1   -6    3    9 o  319.396   24.735  8674.09  1250.31  8674.09  1250.31   0.0000   0.0000  319.396   24.735  ?   ?  0.000000 24.73548 
1 1 1   -6    3   10 o  197.214   10.639  3152.79  333.425  2916.84  387.805  3821.64  652.918  188.930   12.947  213.367   19.397 -24.43755 23.32101 
1 1 1   -6    3   11 o   69.309   6.4980  388.860   70.997  348.671   81.451  515.974  144.857   65.337   7.9816   78.777   11.899 -13.43928 14.32835 
1 1 1   -6    3   12 o   52.581   7.2895  226.945   59.491  233.721   69.179  207.707  116.568   53.130   8.4461   49.399   14.099 3.730995 16.43536 
1 1 1   -6    3   13 o   60.654   6.9672  301.006   66.180  273.961   75.812  387.611  135.664   57.458   8.5313   67.127   13.141 -9.669476 15.66748 
1 1 1   -6    3   14 o   69.228   6.7807  391.918   73.911  365.824   85.605  468.336  146.497   66.463   8.2527   73.582   12.955 -7.118195 15.36075 
1 1 1   -6    3   15 o   92.872   7.1290  707.060  104.797  627.185  115.554  1077.15  248.732   86.961   8.4372  110.583   14.447 -23.62233 16.73041 
1 1 1   -6    3   16 o   21.189   8.5338   18.633   44.312   9.2188   47.473   82.351  123.507   20.663   8.6307   36.501   14.396 -15.83774 16.78480 
1 1 1   -6    3   17 o  118.596   8.1574  1168.42  153.371  1090.16  180.939  1368.18  289.067  113.334   10.116  122.819   15.072 -9.484550 18.15211 
1 1 1   -6    3   18 o   68.605   8.0725  395.458   86.644  400.699  101.713  381.595  165.420   68.375   9.5901   62.900   16.341 5.475071 18.94686 
1 1 1   -6    3   19 o  100.565   8.1312  847.484  129.311  808.390  154.291  939.761  237.043   96.939   10.128  100.247   15.310 -3.307381 18.35730 
1 1 1   -6    3   20 o   73.001   8.4425  452.612   96.489  416.064  108.898  586.131  208.139   69.020   10.199   76.395   17.462 -7.375031 20.22253 
1 1 1   -6    3   21 o  101.821   9.2098  902.456  147.955  1015.36  203.052  774.652  216.030  104.649   12.406   87.346   16.099 17.30290 20.32496 
1 1 1   -6    3   22 o   59.669   10.751  330.691   98.559  376.799  119.354  231.851  174.750   62.348   12.438   45.492   17.345 16.85584 21.34394 
1 1 1   -6    4    1 o  156.785   6.7740  1968.19  169.402  2667.69  332.326  1722.62  196.904  181.497   11.540  146.274   8.4759 35.22227 14.31792 
1 1 1   -6    4    2 o  257.975   10.510  5355.64  432.461  6524.69  754.003  4782.54  527.927  282.303   16.822  242.654   13.696 39.64882 21.69214 
1 1 1   -6    4    3 o  227.861   8.4821  4163.60  308.276  4117.13  425.927  4214.73  446.755  225.690   11.874  228.242   12.317 -2.551453 17.10855 
1 1 1   -6    4    4 o  261.609   10.940  5505.00  456.507  5313.41  515.578  6200.31  982.205  256.662   12.594  272.957   22.768 -16.29541 26.01899 
1 1 1   -6    4    5 o  218.192   9.3623  3820.30  325.829  3802.48  397.873  3856.60  567.748  217.039   11.535  217.230   16.509 -0.1907806 20.13966 
1 1 1   -6    4    6 o  231.551   12.418  4336.65  456.958  4359.81  651.951  4314.28  640.669  230.460   17.876  229.328   17.651 1.131393 25.12146 
1 1 1   -6    4    7 o  100.771   7.4250  817.921  118.503  907.243  176.965  745.305  159.559  105.642   10.647   95.650   10.639 9.992096 15.05165 
1 1 1   -6    4    8 o  200.689   15.727  3307.05  499.401  3307.05  499.401   0.0000   0.0000  200.689   15.727  ?   ?  0.000000 15.72712 
1 1 1   -6    4    9 o  199.800   10.793  3234.80  342.673  2990.00  396.267  3960.65  682.343  191.362   13.061  217.222   19.916 -25.85988 23.81630 
1 1 1   -6    4   10 o  221.649   11.594  4002.00  408.466  3680.19  449.415  5530.44  979.418  211.791   13.372  251.905   24.694 -40.11430 28.08193 
1 1 1   -6    4   11 o  129.308   12.468  1382.00  253.964   0.0000   0.0000  1382.00  253.964  ?   ?   129.308   12.468 0.000000 12.46800 
1 1 1   -6    4   12 o  122.708   7.7502  1222.97  150.909  1108.85  169.903  1649.46  328.462  116.374   9.2290  139.378   15.012 -23.00407 17.62171 
1 1 1   -6    4   13 o   66.729   7.0496  364.529   73.897  361.353   86.457  373.140  142.359   66.086   8.3912   65.270   14.087 0.8152390 16.39704 
1 1 1   -6    4   14 o   55.514   7.6472  255.902   65.916  242.663   72.737  316.722  155.900   53.697   8.7973   58.966   16.116 -5.269096 18.36074 
1 1 1   -6    4   15 o   52.343   9.1961  233.233   73.975  233.233   73.975   0.0000   0.0000   52.343   9.1961  ?   ?  0.000000 9.196057 
1 1 1   -6    4   16 o   72.171   7.6727  432.862   86.970  409.967   98.047  517.356  188.357   69.683   9.0341   74.292   16.340 -4.609444 18.67084 
1 1 1   -6    4   17 f  109.686   8.1986  1003.08  142.399  934.883  163.838  1213.72  287.931  104.830   9.9163  113.992   16.300 -9.161186 19.07956 
1 1 1   -6    4   18 o   32.181   10.482   87.343   61.741   80.839   65.517  138.932  184.522   31.502   10.808   43.448   17.444 -11.94604 20.52090 
1 1 1   -6    4   19 o  141.055   9.3261  1688.33  208.641  1574.67  244.009  1997.40  402.361  134.125   11.518  142.500   18.112 -8.375000 21.46369 
1 1 1   -6    4   20 o   54.971   10.715  271.415   90.576  285.099  100.679  213.316  207.451   55.815   11.684   47.327   18.660 8.487503 22.01616 
1 1 1   -6    4   21 o  109.017   12.159  1107.23  207.823  1107.23  207.823   0.0000   0.0000  109.017   12.159  ?   ?  0.000000 12.15891 
1 1 1   -6    4   22 o   54.198   10.817  280.382   90.233  271.360  110.507  298.431  156.302   50.977   13.411   49.826   16.697 1.151207 21.41549 
1 1 1   -6    5    1 o   41.645   6.4264  141.968   41.313   90.318   63.645  179.579   54.311   33.721   10.609   46.769   7.5365 -13.04825 13.01347 
1 1 1   -6    5    2 o  332.589   14.030  8948.58  744.271  8649.70  1197.75  9136.58  949.932  322.159   23.471  334.144   17.888 -11.98526 29.51044 
1 1 1   -6    5    3 o   81.036   4.4212  526.010   56.930  457.396   68.533  678.770  102.258   75.425   5.7397   91.825   7.0353 -16.40011 9.079614 
1 1 1   -6    5    4 o  282.700   12.026  6441.03  542.289  6476.83  672.154  6374.28  917.835  282.295   14.982  277.616   20.881 4.679291 25.69926 
1 1 1   -6    5    5 o  265.310   11.310  5668.89  478.617  5503.51  548.754  6194.62  978.430  260.618   13.245  272.509   22.717 -11.89117 26.29630 
1 1 1   -6    5    6 o  135.868   8.5363  1487.10  184.053  1465.73  250.742  1512.07  271.018  134.268   11.829  136.214   12.617 -1.946320 17.29521 
1 1 1   -6    5    7 o   41.981   13.211  141.452   98.680  141.452   98.680   0.0000   0.0000   41.981   13.211  ?   ?  0.000000 13.21056 
1 1 1   -6    5    8 o  223.931   12.342  4079.67  439.136  4135.44  631.084  4027.31  611.446  223.077   17.887  220.291   17.547 2.785995 25.05693 
1 1 1   -6    5    9 o  106.220   8.1485  913.172  137.001  907.243  177.635  921.876  215.233  105.312   10.725  105.542   13.065 -0.2301407 16.90278 
1 1 1   -6    5   10 o  100.684   12.958  843.834  203.264   0.0000   0.0000  843.834  203.264  ?   ?   100.684   12.958 0.000000 12.95781 
1 1 1   -6    5   11 o   78.753   8.4232  507.958  104.165  659.459  147.218  356.069  147.406   89.248   10.546   64.080   14.730 25.16722 18.11608 
1 1 1   -6    5   12 o  129.224   8.3006  1364.13  170.184  1284.45  207.239  1529.14  298.231  124.479   10.537  133.932   14.176 -9.453354 17.66301 
1 1 1   -6    5   13 o  136.802   8.5370  1538.75  185.349  1422.65  216.263  1860.01  359.744  130.532   10.475  145.481   15.755 -14.94881 18.91958 
1 1 1   -6    5   14 o  115.361   8.1584  1098.45  149.149  1047.07  178.952  1215.35  269.912  111.588   10.166  117.111   14.779 -5.523575 17.93750 
1 1 1   -6    5   15 o   50.311   8.5426  214.661   66.101  209.902   72.274  239.005  163.457   49.412   9.5154   51.090   17.075 -1.677216 19.54719 
1 1 1   -6    5   16 o   76.836   7.9811  492.545   96.385  473.539  108.009  566.864  213.583   74.770   9.2543   76.474   17.837 -1.704910 20.09496 
1 1 1   -6    5   17 f   33.059   15.136 -64.0273  179.702   0.0000   0.0000 -64.0273  179.702  ?   ?    33.059   15.136 0.000000 15.13616 
1 1 1   -6    5   18 f   31.887   10.870   83.692   66.254   83.489   70.367   85.278  196.683   32.109   11.191   40.955   17.363 -8.846069 20.65640 
1 1 1   -6    5   19 o   38.289   11.442  131.300   75.250  131.128   80.450  132.510  212.754   38.293   11.908   43.818   18.284 -5.525009 21.81991 
1 1 1   -6    5   20 o   24.675   10.566   12.289   74.145   18.364   80.279 -22.9656  193.391   25.955   11.051   34.271   15.695 -8.316473 19.19529 
1 1 1   -6    5   21 o   77.142   10.345  541.926  124.085  631.331  156.697  391.594  203.191   81.152   12.508   56.298   19.036 24.85406 22.77765 
1 1 1   -6    5   22 o   80.481   12.853  663.442  159.447  663.442  159.447   0.0000   0.0000   80.481   12.853  ?   ?  0.000000 12.85344 
1 1 1   -6    6    1 o  107.454   4.8520  922.446   83.159  901.814  113.806  946.083  121.812  105.944   6.7702  108.486   7.0784 -2.542397 9.794821 
1 1 1   -6    6    2 o  167.406   6.5484  2242.26  174.852  2183.12  235.852  2314.44  260.544  164.704   9.0119  169.484   9.6781 -4.780136 13.22422 
1 1 1   -6    6    3 o  158.333   9.1513  2018.92  230.126  2018.92  230.126   0.0000   0.0000  158.333   9.1513  ?   ?  0.000000 9.151332 
1 1 1   -6    6    4 o  156.554   7.3214  1963.32  182.820  1944.83  219.896  2004.71  329.001  155.400   8.9087  156.869   13.274 -1.469040 15.98605 
1 1 1   -6    6    5 o  194.083   8.7284  3025.10  270.203  3046.15  335.049  2985.94  456.973  194.093   10.866  190.939   15.129 3.153946 18.62657 
1 1 1   -6    6    6 o  181.368   7.2801  2637.74  210.603  2513.28  218.193  4333.79  805.478  176.976   7.7296  226.260   22.622 -49.28316 23.90656 
1 1 1   -6    6    7 o  271.429   14.619  6039.35  630.574  5801.97  814.823  6393.79  995.642  263.242   19.546  273.961   22.998 -10.71915 30.18166 
1 1 1   -6    6    8 o  159.367   9.8946  2060.81  250.271  2111.21  356.849  2012.03  351.095  159.910   14.136  156.034   14.265 3.876343 20.08299 
1 1 1   -6    6    9 o   68.127   17.332  403.463  188.786   0.0000   0.0000  403.463  188.786  ?   ?    68.127   17.332 0.000000 17.33175 
1 1 1   -6    6   10 o   95.702   9.2372  750.717  139.251  787.822  183.825  700.756  213.307   97.143   12.128   90.343   15.352 6.799721 19.56472 
1 1 1   -6    6   11 o   57.488   10.966  280.874   96.878  285.505  114.223  269.003  182.873   57.459   12.792   55.687   18.034 1.771286 22.11022 
1 1 1   -6    6   12 o  114.079   8.8767  1073.23  160.247  1238.92  236.808  933.257  217.650  120.762   12.474  104.165   13.412 16.59776 18.31577 
1 1 1   -6    6   13 o   55.232   9.9621  260.689   84.534  267.133   96.236  238.924  176.876   55.467   11.262   51.887   17.760 3.580578 21.02966 
1 1 1   -6    6   14 o   39.768   10.895  138.166   71.148  156.247   78.648   56.695  166.945   42.151   11.416   38.310   16.105 3.841763 19.74076 
1 1 1   -6    6   15 o   43.732   10.489  167.786   72.225  151.532   78.001  265.507  191.260   41.416   11.433   53.206   18.455 -11.78945 21.70899 
1 1 1   -6    6   16 o   44.213   18.103  131.290  203.273   0.0000   0.0000  131.290  203.273  ?   ?    44.213   18.103 0.000000 18.10258 
1 1 1   -6    6   17 o   49.732   10.248  217.652   78.583  220.958   84.226  195.431  218.377   49.844   10.898   48.067   19.084 1.776657 21.97617 
1 1 1   -6    6   18 o   31.714   10.952   82.200   67.322   71.482   70.700  186.408  220.452   30.635   11.157   47.349   19.047 -16.71394 22.07407 
1 1 1   -6    6   19 o   40.345   11.819  150.271   80.948  162.019   87.407   79.473  214.570   41.699   12.300   40.329   17.619 1.369419 21.48776 
1 1 1   -6    6   20 o   38.900   12.992  144.541   94.633  144.541   94.633   0.0000   0.0000   38.900   12.992  ?   ?  0.000000 12.99204 
1 1 1   -6    6   21 o   52.572   11.844  273.673   96.930  354.036  126.103  157.630  151.533   57.968   13.832   38.919   15.743 19.04897 20.95630 
1 1 1   -6    7    1 o  117.099   7.5068  1103.28  139.471  1155.19  200.258  1054.39  194.357  119.319   10.634  113.914   10.827 5.404129 15.17575 
1 1 1   -6    7    2 o  305.743   10.065  7522.50  490.848  7084.30  574.702  8704.09  943.713  296.092   12.169  325.083   18.274 -28.99078 21.95533 
1 1 1   -6    7    3 o   93.966   4.8074  707.541   71.810  681.372   98.717  736.950  104.652   91.986   6.7760   95.667   6.9047 -3.680908 9.674158 
1 1 1   -6    7    4 o   57.487   6.2621  267.721   56.491  242.441   62.079  389.480  136.241   54.505   7.3262   68.211   12.997 -13.70539 14.91955 
1 1 1   -6    7    5 o   35.874   8.5006  107.603   47.896  121.721   52.006   28.729  122.925   38.153   8.7342   33.866   13.995 4.286999 16.49676 
1 1 1   -6    7    6 o  148.061   9.4175  1775.26  221.249  2342.90  421.970  1560.04  259.829  167.981   15.940  138.116   11.911 29.86501 19.89851 
1 1 1   -6    7    7 o  176.510   10.390  2533.27  291.221  3066.42  525.198  2296.56  349.947  191.098   17.422  167.029   13.244 24.06985 21.88450 
1 1 1   -6    7    8 o  127.612   9.6548  1327.67  195.063  1451.91  289.441  1224.29  264.030  131.971   13.962  121.092   13.923 10.87901 19.71834 
1 1 1   -6    7    9 o   60.738   13.583  317.823  128.295  409.560  173.098  205.999  191.111   68.372   16.133   51.554   18.400 16.81791 24.47101 
1 1 1   -6    7   10 o   86.770   10.753  629.109  145.634  620.112  184.615  643.931  236.965   84.790   14.149   84.577   18.112 0.2123718 22.98345 
1 1 1   -6    7   11 o  218.907   12.826  4059.80  445.874  4799.61  809.765  3737.91  534.137  224.391   22.948  206.285   16.368 18.10603 28.18723 
1 1 1   -6    7   12 o  102.228   10.757  883.679  172.759  1174.70  257.290  644.744  233.130  115.700   14.243   82.936   18.129 32.76455 23.05477 
1 1 1   -6    7   13 o   98.756   9.7855  822.170  152.110  909.682  197.298  693.927  238.839  102.372   12.331   85.367   18.102 17.00519 21.90320 
1 1 1   -6    7   14 o  132.606   9.9286  1485.64  208.474  1613.69  293.464  1355.17  296.209  134.792   13.847  121.821   15.603 12.97052 20.86084 
1 1 1   -6    7   15 o   48.270   12.194  210.011   93.914  241.850  103.830   66.808  220.203   51.635   12.696   41.954   18.091 9.681301 22.10111 
1 1 1   -6    7   16 o   31.199   11.673   70.343   78.293   70.084   83.887   72.092  218.057   31.649   12.030   41.653   17.981 -10.00375 21.63433 
1 1 1   -6    7   17 o   44.659   11.853  180.723   85.833  196.569   92.753   86.253  226.469   46.409   12.323   42.620   18.362 3.788986 22.11411 
1 1 1   -6    7   18 o   72.187   9.8212  454.147  110.146  440.533  121.756  515.487  258.451   70.189   11.256   66.747   21.421 3.442192 24.19804 
1 1 1   -6    7   19 o   35.741   12.321  115.677   85.183  161.206   93.917 -95.5207  202.275   41.010   12.885   32.186   15.173 8.823936 19.90606 
1 1 1   -6    7   20 o   28.519   11.528   53.782   81.179   43.102   90.162   99.504  186.558   28.392   11.880   37.558   16.418 -9.165583 20.26497 
1 1 1   -6    8    1 o   95.369   8.3340  736.253  125.500  736.253  125.500   0.0000   0.0000   95.369   8.3340  ?   ?  0.000000 8.334016 
1 1 1   -6    8    2 o   76.380   4.9097  468.433   59.497  436.081   80.203  508.026   88.724   73.426   6.9301   79.278   7.0915 -5.851196 9.915390 
1 1 1   -6    8    3 o  117.804   5.8676  1111.33  110.253  1143.58  160.028  1082.19  152.115  118.939   8.4912  115.723   8.2962 3.216805 11.87123 
1 1 1   -6    8    4 o  241.995   10.548  4739.01  407.142  5082.62  573.507  4389.89  578.091  248.618   14.526  230.343   15.831 18.27560 21.48494 
1 1 1   -6    8    5 o  128.844   13.165  1370.62  266.752   0.0000   0.0000  1370.62  266.752  ?   ?   128.844   13.165 0.000000 13.16495 
1 1 1   -6    8    6 o   94.953   7.6243  730.619  114.498  765.868  140.527  661.003  197.490   96.889   9.2038   88.454   14.500 8.434410 17.17471 
1 1 1   -6    8    7 o  121.661   7.0972  1196.46  137.125  1187.69  157.810  1223.48  277.049  120.935   8.2302  120.456   14.727 0.4791412 16.87034 
1 1 1   -6    8    8 f  126.035   10.106  1307.24  201.456  1325.10  276.020  1286.89  294.700  125.133   14.074  122.612   15.409 2.520866 20.86886 
1 1 1   -6    8    9 o  161.354   10.893  2161.51  278.703  2425.01  440.791  1986.02  359.737  166.580   16.820  151.969   15.038 14.61195 22.56264 
1 1 1   -6    8   10 o   40.048   15.095  112.280  131.401   88.285  164.818  154.134  217.678   40.780   16.446   48.241   19.085 -7.461357 25.19316 
1 1 1   -6    8   11 o  187.281   17.629  3202.18  520.404  3202.18  520.404   0.0000   0.0000  187.281   17.629  ?   ?  0.000000 17.62876 
1 1 1   -6    8   12 o   94.372   12.129  773.044  178.343  936.509  238.941  567.433  267.979  101.812   15.178   74.498   21.413 27.31337 26.24668 
1 1 1   -6    8   13 o   44.747   15.219  176.130  129.881  246.972  153.832   0.2649  242.377   51.500   16.526   40.986   18.276 10.51325 24.63983 
1 1 1   -6    8   14 o   56.376   14.782  297.389  134.553  321.519  154.318  220.876  274.796   57.985   16.109   51.787   21.108 6.197910 26.55242 
1 1 1   -6    8   15 o   40.156   13.819  140.338  107.139  133.648  117.937  171.937  256.306   39.910   14.429   48.205   20.088 -8.295815 24.73289 
1 1 1   -6    8   16 o   43.052   13.634  169.123  104.972  160.962  114.061  214.292  268.344   42.305   14.263   50.320   20.724 -8.015247 25.15760 
1 1 1   -6    8   17 o  104.916   10.383  957.691  171.478  991.789  207.243  883.668  305.348  104.744   12.662   89.051   21.697 15.69287 25.12127 
1 1 1   -6    8   18 o   48.864   12.836  229.749  101.333  270.059  119.460  126.331  191.343   52.238   14.037   40.845   17.210 11.39295 22.20856 
1 1 1   -6    8   19 o   26.494   11.422   18.957   87.757   31.875  101.452 -19.4374  174.902   28.808   12.348   32.191   14.810 -3.382660 19.28248 
1 1 1   -6    8   20 f   23.199   10.777 -39.0863   95.945 -39.0863   95.945   0.0000   0.0000   23.199   10.777  ?   ?  0.000000 10.77680 
1 1 1   -6    9    1 o  167.869   6.8420  2262.33  183.199  2239.22  251.323  2288.54  267.608  166.236   9.5181  167.915   10.038 -1.678543 13.83295 
1 1 1   -6    9    2 o  160.062   6.3760  2055.63  162.782  1933.11  205.340  2262.84  267.049  154.667   8.3546  166.893   10.079 -12.22610 13.09163 
1 1 1   -6    9    3 o  172.929   7.1610  2404.49  197.520  2384.71  271.399  2426.76  288.010  171.285   9.9772  172.616   10.511 -1.331406 14.49207 
1 1 1   -6    9    4 o   94.159   6.8350  716.578  101.952  722.428  119.320  700.756  196.237   94.314   8.0074   91.251   13.924 3.063042 16.06201 
1 1 1   -6    9    5 f  103.040   6.3202  856.768  103.372  789.804  107.698  1640.52  368.445   98.808   6.8764  138.532   17.033 -39.72457 18.36909 
1 1 1   -6    9    6 o   86.504   6.5256  606.255   89.375  569.047   95.530  867.409  253.086   83.641   7.2319  100.006   16.438 -16.36468 17.95815 
1 1 1   -6    9    7 o  124.685   7.7868  1266.28  154.085  1377.12  193.903  1076.33  253.821  129.418   9.4589  112.025   14.549 17.39320 17.35316 
1 1 1   -6    9    8 o   65.928   9.1870  362.875   93.982  414.305  105.351  162.426  207.985   70.372   9.6391   48.492   18.810 21.87974 21.13597 
1 1 1   -6    9    9 o   62.196   18.155  360.540  191.298  360.540  191.298   0.0000   0.0000   62.196   18.155  ?   ?  0.000000 18.15452 
1 1 1   -6    9   10 o   46.415   16.781  178.857  159.505  124.217  192.633  298.025  284.481   44.312   17.812   57.810   22.110 -13.49757 28.39202 
1 1 1   -6    9   11 o   32.884   14.559 -15.5151  151.091 -42.7282  187.360   35.095  255.508   35.104   15.827   43.440   19.095 -8.335579 24.80186 
1 1 1   -6    9   12 o   57.991   17.158  323.104  169.857  293.228  206.255  386.066  299.425   55.254   19.165   61.395   22.856 -6.140385 29.82778 
1 1 1   -6    9   13 o   49.461   21.568  131.128  320.188   0.0000   0.0000  131.128  320.188  ?   ?    49.461   21.568 0.000000 21.56784 
1 1 1   -6    9   14 o   37.144   15.348   74.435  147.816   34.485  168.725  206.325  306.568   36.437   15.773   51.297   21.708 -14.85964 26.83342 
1 1 1   -6    9   15 o   34.133   14.511   40.871  138.023   73.067  154.999 -82.4323  303.328   37.445   15.614   40.976   19.077 -3.531075 24.65218 
1 1 1   -6    9   16 o   50.411   15.375  246.464  134.867  280.953  151.133  111.617  298.841   53.261   16.282   46.366   20.504 6.895298 26.18270 
1 1 1   -6    9   17 o   45.630   14.374  205.441  116.797  236.404  143.352  144.297  201.445   48.024   15.989   42.337   17.739 5.686699 23.88105 
1 1 1   -6    9   18 o   81.898   11.472  624.013  145.743  1015.36  244.896  409.398  181.354   98.451   16.156   59.710   17.744 38.74149 23.99701 
1 1 1   -6    9   19 o   30.555   12.128   77.256   88.183  134.461  115.437  -2.9038  136.649   36.398   14.043   28.880   13.214 7.517540 19.28248 
1 1 1   -6   10    1 o  121.495   8.4865  1199.41  163.426  1162.51  257.545  1224.29  211.451  117.766   13.984  122.006   10.984 -4.239616 17.78194 
1 1 1   -6   10    2 o   89.517   16.207  691.814  222.880  691.814  222.880   0.0000   0.0000   89.517   16.207  ?   ?  0.000000 16.20653 
1 1 1   -6   10    3 o   71.631   7.2017  418.170   81.167  329.241  203.401  435.013   88.521   61.342   18.912   72.958   7.7244 -11.61605 20.42830 
1 1 1   -6   10    4 o   37.450   14.842   72.591  131.865 -15.1776  199.073  141.208  176.017   38.751   16.949   45.826   17.424 -7.074947 24.30735 
1 1 1   -6   10    5 o   83.181   17.984  623.770  231.657  623.770  231.657   0.0000   0.0000   83.181   17.984  ?   ?  0.000000 17.98429 
1 1 1   -6   10    6 o   40.333   17.277   28.965  198.361   28.965  198.361   0.0000   0.0000   40.333   17.277  ?   ?  0.000000 17.27701 
1 1 1   -6   10    7 o   89.019   7.8120  651.717  109.799  651.717  109.799   0.0000   0.0000   89.019   7.8120  ?   ?  0.000000 7.812020 
1 1 1   -6   10    8 o  109.099   9.0598  990.352  156.228  1105.90  191.165  757.987  271.088  114.482   10.589   88.815   19.656 25.66727 22.32699 
1 1 1   -6   10    9 o   54.158   8.6731  248.112   72.393  256.413   75.218  143.809  266.637   55.005   8.8756   48.952   20.451 6.052433 22.29409 
1 1 1   -6   10   10 o   42.341   16.631  127.385  164.197  160.637  202.887   64.263  279.534   46.438   18.408   45.771   20.050 0.6662674 27.21866 
1 1 1   -6   10   11 o   61.440   23.576  391.432  324.113   0.0000   0.0000  391.432  324.113  ?   ?    61.440   23.576 0.000000 23.57569 
1 1 1   -6   10   12 o  134.225   13.553  1616.48  286.190  1997.40  434.029  1323.47  380.668  141.050   19.840  111.774   22.135 29.27609 29.72546 
1 1 1   -6   10   13 o   61.866   18.945  395.679  204.509  481.912  254.365  238.029  343.927   66.340   21.247   53.299   22.788 13.04150 31.15619 
1 1 1   -6   10   14 o   85.559   16.167  704.126  212.541  770.263  258.826  567.190  372.433   86.511   19.253   67.262   25.399 19.24913 31.87175 
1 1 1   -6   10   15 o   72.985   17.042  534.018  194.796  645.557  232.528  271.523  356.716   78.739   18.778   53.602   23.069 25.13762 29.74611 
1 1 1   -6   10   16 o   35.490   14.486   86.712  129.655   6.9303  171.977  191.773  197.350   33.987   15.257   44.870   18.031 -10.88228 23.62011 
1 1 1   -6   10   17 o   43.497   14.232  192.227  113.769  436.387  182.104   35.924  145.702   61.990   17.598   32.755   14.409 29.23492 22.74411 
1 1 1   -6   10   18 o   44.946   13.045  212.296   99.026  248.273  137.529  173.563  142.702   46.056   15.661   39.731   15.533 6.325336 22.05788 
1 1 1   -6   11    1 o   34.365   8.9988   99.958   49.908   99.958   49.908   0.0000   0.0000   34.365   8.9988  ?   ?  0.000000 8.998775 
1 1 1   -6   11    2 o   78.580   5.7493  500.185   71.560  441.522   90.714  596.830  116.435   73.290   7.8841   85.081   8.7024 -11.79148 11.74268 
1 1 1   -6   11    3 o   37.240   9.1425  118.145   53.905  126.423   56.236   24.421  189.216   38.507   9.2678   39.328   16.861 -0.8203354 19.24009 
1 1 1   -6   11    4 o   73.676   6.7811  443.868   78.794  410.695   83.014  745.549  250.339   70.656   7.4798   90.194   18.032 -19.53865 19.52145 
1 1 1   -6   11    5 o   87.138   7.3648  623.279  101.404  610.984  111.427  682.546  244.641   85.969   8.2265   85.425   18.491 0.5442200 20.23840 
1 1 1   -6   11    6 o  102.403   9.0458  873.755  146.229  962.943  174.982  667.263  266.252  106.821   10.402   82.522   20.355 24.29914 22.85873 
1 1 1   -6   11    7 o   83.675   10.652  598.099  138.943  714.842  162.354  278.595  268.588   91.147   11.418   55.902   21.459 35.24483 24.30754 
1 1 1   -6   11    8 o   71.001   8.7741  424.473   97.251  460.563  104.543  192.505  265.041   73.869   9.0630   50.756   20.713 23.11317 22.60937 
1 1 1   -6   11    9 o  114.209   11.082  1122.54  199.333  1427.53  270.565  760.507  294.787  126.648   13.607   85.245   21.642 41.40301 25.56428 
1 1 1   -6   11   10 o   39.884   17.149   56.140  196.759  116.169  248.173 -45.4516  322.852   45.719   19.448   43.839   20.151 1.880329 28.00486 
1 1 1   -6   11   11 o   95.415   16.003  861.950  234.921  864.970  296.321  856.841  385.439   90.553   20.935   83.173   26.098 7.379814 33.45697 
1 1 1   -6   11   12 o   66.043   19.460  459.955  218.888  403.057  267.851  574.344  379.780   60.475   21.762   67.435   25.604 -6.959854 33.60303 
1 1 1   -6   11   13 o   85.378   17.587  724.940  231.528  843.021  296.604  540.769  370.424   88.016   21.347   65.754   25.210 22.26189 33.03402 
1 1 1   -6   11   14 o   47.197   18.502  205.912  202.879  178.847  247.429  261.442  354.415   46.926   19.660   52.735   22.845 -5.809120 30.13985 
1 1 1   -6   11   15 o   57.364   20.139  395.578  228.082  395.578  228.082   0.0000   0.0000   57.364   20.139  ?   ?  0.000000 20.13851 
1 1 1   -6   11   16 o   28.539   12.447   19.859  106.682   55.134  190.639   3.7753  128.725   36.303   16.197   29.648   13.262 6.654953 20.93371 
1 1 1   -6   11   17 o   29.801   12.322   62.846   95.385  166.490  144.083 -18.0148  127.265   39.143   15.514   27.491   12.642 11.65262 20.01244 
1 1 1   -6   12    1 o   25.315   8.9840   46.567   45.499   49.484   46.842  -2.1559  191.430   25.902   9.1238   37.778   16.569 -11.87579 18.91529 
1 1 1   -6   12    2 o  152.608   9.1573  1932.73  221.871  1769.78  240.965  2840.42  568.710  145.139   10.479  171.774   21.207 -26.63519 23.65523 
1 1 1   -6   12    3 f   30.859   9.5744   79.414   52.040   90.562   53.492 -117.6327  224.893   32.662   9.6191   35.908   16.617 -3.246490 19.20034 
1 1 1   -6   12    4 o   36.527   9.5285  115.290   56.096  108.934   57.673  226.730  241.490   35.537   9.8391   52.275   20.271 -16.73868 22.53269 
1 1 1   -6   12    5 o  152.710   10.694  1981.55  258.826  2150.23  360.198  1801.48  372.165  154.949   14.752  139.200   17.123 15.74979 22.60170 
1 1 1   -6   12    6 o   81.877   8.8709  564.112  113.998  597.919  125.933  410.698  268.269   83.969   9.5739   62.981   21.856 20.98832 23.86077 
1 1 1   -6   12    7 o   54.286   9.5497  253.819   79.669  290.458   83.476 -120.6406  266.864   58.261   9.2952   38.371   17.874 19.89001 20.14672 
1 1 1   -6   12    8 o   60.861   9.1407  316.377   85.991  332.733   90.156  151.532  286.216   62.348   9.3544   48.929   20.851 13.41891 22.85285 
1 1 1   -6   12    9 o   88.496   10.104  673.894  140.059  744.460  154.097  338.672  335.864   92.722   10.611   57.636   23.395 35.08523 25.68888 
1 1 1   -6   12   10 o   25.472   10.077   35.574   60.683   41.542   61.699 -141.0454  335.649   26.270   10.230   41.232   19.471 -14.96224 21.99425 
1 1 1   -6   12   11 o   64.094   20.212  445.322  230.884  525.242  296.948  323.144  367.152   66.827   23.006   56.256   23.779 10.57095 33.08595 
1 1 1   -6   12   12 o   53.769   19.666  298.517  219.991  296.886  268.525  301.845  383.643   53.834   21.228   55.344   23.871 -1.510090 31.94513 
1 1 1   -6   12   13 f   43.916   18.608  142.628  225.697  170.637  297.188  104.463  346.917   47.389   20.718   46.644   21.231 0.7443428 29.66470 
1 1 1   -6   12   14 o   34.810   16.390 -75.9776  234.660 -75.9776  234.660   0.0000   0.0000   34.810   16.390  ?   ?  0.000000 16.38951 
1 1 1   -6   12   15 o   35.276   13.486  110.562  105.821  253.313  239.917   76.083  117.910   46.425   19.398   33.110   13.696 13.31573 23.74574 
1 1 1   -6   12   16 o   34.118   12.775  114.019   93.806  186.977  147.240   64.174  121.703   40.268   15.769   31.317   13.477 8.950645 20.74315 
1 1 1   -6   13    1 o   21.410   7.7582   31.935   34.122   49.434   46.626   11.759   50.068   25.733   9.0986   21.379   8.8909 4.354557 12.72135 
1 1 1   -6   13    2 o   85.240   5.7226  592.847   77.353  514.992   92.671  771.707  140.462   78.791   7.4630   95.625   9.3280 -16.83398 11.94602 
1 1 1   -6   13    3 o  140.176   9.2981  1653.23  206.710  1812.24  264.377  1403.14  331.564  144.790   11.544  121.355   17.646 23.43438 21.08671 
1 1 1   -6   13    4 o   86.043   8.7856  623.551  118.883  661.713  132.896  470.693  265.975   88.219   9.5996   66.377   21.763 21.84169 23.78646 
1 1 1   -6   13    5 o  106.335   7.8916  941.371  132.892  924.762  145.357  1025.93  327.988  104.875   8.7700   99.182   21.364 5.693840 23.09390 
1 1 1   -6   13    6 o  116.047   9.7872  1147.17  179.467  1260.08  216.717  900.740  320.163  120.297   11.432   91.347   22.193 28.95020 24.96451 
1 1 1   -6   13    7 o   68.685   8.5697  400.322   91.842  387.794   95.424  557.841  338.376   67.326   9.1208   68.182   24.468 -0.8564377 26.11241 
1 1 1   -6   13    8 o   66.070   9.4307  376.233   96.563  391.854  100.808  202.423  336.269   67.327   9.6645   51.383   22.256 15.94350 24.26345 
1 1 1   -6   13    9 o   56.812   9.3940  280.100   82.150  280.035   84.548  281.197  347.415   56.658   9.7048   54.188   23.029 2.469837 24.99015 
1 1 1   -6   13   10 o   52.541   11.388  249.126   92.680  266.702   96.047   11.560  353.112   54.382   11.436   45.470   20.964 8.912571 23.88049 
1 1 1   -6   13   11 o   45.278   20.024  109.666  285.053  109.666  285.053   0.0000   0.0000   45.278   20.024  ?   ?  0.000000 20.02450 
1 1 1   -6   13   12 o   33.548   15.199  -8.4952  175.230   65.637  279.334 -56.5970  225.009   41.999   19.091   35.242   16.415 6.756584 25.17805 
1 1 1   -6   13   13 o   35.307   13.685  105.195  110.032  157.304  250.660   92.757  122.461   43.146   18.941   34.930   14.145 8.216068 23.63980 
1 1 1   -6   13   14 o   25.129   11.399 -18.3701   98.941   26.291  226.444 -28.9082  109.997   36.123   16.701   25.794   11.822 10.32845 20.46194 
1 1 1   -6   13   15 o   24.848   11.584 -38.5660  112.470   0.0000   0.0000 -38.5660  112.470  ?   ?    24.848   11.584 0.000000 11.58438 
1 1 1   -6   14    1 o  102.734   6.4402  867.817  104.998  803.253  126.921  1007.82  186.895   97.913   8.2025  107.749   11.030 -9.836121 13.74570 
1 1 1   -6   14    2 o   86.921   6.4879  622.526   89.300  551.187  105.240  805.979  168.764   80.952   8.2665   96.100   11.221 -15.14825 13.93746 
1 1 1   -6   14    3 o   59.208   9.6518  303.391   88.009  331.728   92.226   14.600  294.422   61.969   9.6444   43.598   19.731 18.37024 21.96234 
1 1 1   -6   14    4 o   69.861   9.1000  417.545   98.994  428.959  104.253  312.901  315.674   70.616   9.4967   55.704   22.655 14.91174 24.56462 
1 1 1   -6   14    5 o   76.334   9.4553  500.956  112.659  511.933  119.761  416.552  332.085   76.853   10.007   60.226   23.653 16.62716 25.68247 
1 1 1   -6   14    6 o   56.043   10.291  277.054   88.600  293.978   92.253   75.994  317.982   57.708   10.405   45.960   20.680 11.74781 23.15003 
1 1 1   -6   14    7 o   51.297   20.304  258.000  246.516  196.813  336.726  328.672  361.886   50.495   22.065   55.808   23.599 -5.313568 32.30815 
1 1 1   -6   14    8 o   41.640   19.441 -65.4093  318.573 -65.4093  318.573   0.0000   0.0000   41.640   19.441  ?   ?  0.000000 19.44109 
1 1 1   -6   14    9 o   67.761   10.305  404.371  107.866  404.371  107.866   0.0000   0.0000   67.761   10.305  ?   ?  0.000000 10.30487 
1 1 1   -6   14   10 o   95.917   11.151  827.043  167.408  1106.27  208.880  325.583  279.921  109.985   12.107   52.989   21.411 56.99606 24.59685 
1 1 1   -6   14   11 o   42.124   11.089  166.648   75.529  232.317   90.808   19.250  136.047   49.506   11.688   31.323   13.844 18.18305 18.11790 
1 1 1   -6   14   12 o   36.310   10.848  124.342   67.654  162.526   84.651   56.825  112.562   40.769   12.124   31.340   13.202 9.429163 17.92476 
1 1 1   -6   14   13 o   25.275   11.685 -33.1924  110.786   0.0000   0.0000 -33.1924  110.786  ?   ?    25.275   11.685 0.000000 11.68474 
1 1 1   -6   15    1 o  103.095   6.4966  878.502  106.283  807.534  131.637  1011.40  180.137   97.590   8.5428  107.603   10.635 -10.01297 13.64111 
1 1 1   -6   15    2 o   71.222   6.8551  422.828   76.912  341.318   87.251  706.934  162.893   62.975   8.9371   88.928   11.774 -25.95308 14.78138 
1 1 1   -6   15    3 o   40.825   10.404  149.618   67.948  149.618   67.948   0.0000   0.0000   40.825   10.404  ?   ?  0.000000 10.40434 
1 1 1   -6   15    4 o   37.100   10.696  123.330   66.773  129.407   68.162 -21.2828  332.507   37.944   10.765   43.222   20.073 -5.277737 22.77709 
1 1 1   -6   15    5 o   71.560   9.3061  442.597  103.706  442.971  108.527  438.664  351.861   71.300   9.8022   59.770   24.056 11.52971 25.97644 
1 1 1   -6   15    6 o   36.206   11.368  116.836   73.124  113.782   74.811  182.262  346.270   35.839   11.527   49.681   22.016 -13.84209 24.85099 
1 1 1   -6   15    7 o   73.701   9.2917  470.960  106.801  469.797  111.478  483.944  372.635   73.305   9.7782   60.501   24.611 12.80391 26.48197 
1 1 1   -6   15    8 o   31.298   11.160   81.642   70.288   81.579   72.565   82.595  282.841   31.417   11.325   42.683   19.326 -11.26626 22.39992 
1 1 1   -6   15    9 o   48.764   10.965  221.950   83.218  308.680   98.809   10.300  154.354   57.614   11.155   32.244   14.466 25.36953 18.26784 
1 1 1   -6   15   10 o   33.565   10.795  104.318   65.612  151.044   79.831   7.0571  115.177   39.503   11.780   28.420   12.641 11.08312 17.27895 
1 1 1   -6   15   11 o   20.313   9.1360 -13.9170   61.988 -18.5107   75.926  -4.7338  107.350   22.065  10.0000   26.559   11.977 -4.493851 15.60260 
1 1 1   -6   15   12 o   42.932   11.314  187.660   78.562  327.491  106.683   21.990  116.122   56.256   12.238   28.021   12.561 28.23469 17.53684 
1 1 1   -6   16    1 o   39.480   8.5970  136.629   52.602   93.920   66.778  206.459   85.388   32.938   10.910   47.449   11.420 -14.51141 15.79398 
1 1 1   -6   16    2 o   30.287   10.756   74.076   65.230   73.039   66.240  107.308  375.004   30.226   10.828   47.702   21.850 -17.47651 24.38537 
1 1 1   -6   16    3 o   19.399   8.8504 -30.8219   60.731 -29.1359   61.587 -90.2366  365.603   19.673   8.9508   42.383   20.105 -22.71041 22.00735 
1 1 1   -6   16    4 o   53.102   10.617  254.238   86.785  255.745   89.173  227.217  377.527   53.110   10.892   50.640   22.678 2.469265 25.15855 
1 1 1   -6   16    5 o   66.393   10.418  395.073  106.691  422.634  112.214  135.599  344.308   68.578   10.601   46.274   21.096 22.30484 23.60989 
1 1 1   -6   16    6 o   31.284   11.222   83.024   71.176   86.741   74.610   45.419  237.326   31.891   11.485   38.681   17.588 -6.790342 21.00589 
1 1 1   -6   16    7 o   32.982   11.297   98.545   71.564  131.859   81.495 -13.6899  149.583   37.180   12.039   30.514   13.909 6.666426 18.39527 
1 1 1   -6   16    8 o   41.537   11.317  166.766   77.021  247.541   96.188   22.437  128.577   50.182   12.148   30.267   13.414 19.91509 18.09696 
1 1 1   -6   16    9 o   20.720   9.1408  -2.1938   59.037  -3.0260   67.238   0.6069  123.351   21.874   9.6970   28.204   12.767 -6.330860 16.03244 
1 1 1   -6   16   10 o   26.658   10.381   57.465   63.540   59.565   76.040   52.605  115.671   27.711   11.172   29.717   12.961 -2.005821 17.11147 
1 1 1   -6   17    1 o   27.927   9.5202   65.714   50.824   21.541   65.411  133.009   80.736   24.192   10.120   37.681   11.960 -13.48883 15.66682 
1 1 1   -6   17    2 o   54.264   10.374  269.646   86.514  266.438   89.468  315.828  339.468   53.626   10.833   50.013   21.997 3.613396 24.51968 
1 1 1   -6   17    3 o   34.820   11.096  112.858   69.441  126.451   71.606 -101.7803  284.539   36.619   11.209   36.036   17.270 0.5838814 20.58923 
1 1 1   -6   17    4 o   60.730   10.265  339.353   95.884  374.378  106.964  196.082  216.336   63.241   11.004   43.192   18.254 20.04925 21.31447 
1 1 1   -6   17    5 o   23.937   9.8509   28.842   60.577   23.629   64.806   64.922  170.488   23.955   10.050   34.959   15.472 -11.00429 18.44999 
1 1 1   -6   17    6 o   46.429   17.165  263.312  168.299   0.0000   0.0000  263.312  168.299  ?   ?    46.429   17.165 0.000000 17.16527 
1 1 1   -6   17    7 o   24.205   9.9458   34.252   61.631   13.940   69.327  110.804  134.588   23.261   10.090   34.670   14.511 -11.40889 17.67422 
1 1 1   -6   17    8 o   21.423   9.3724   8.0687   60.906   12.385   72.830  -1.9714  111.081   23.228   10.203   26.070   11.923 -2.842491 15.69279 
1 1 1   -6   18    1 f   32.523   9.4808   98.638   52.202   57.557   63.632  183.192   91.289   27.176   10.442   42.280   12.595 -15.10403 16.36029 
1 1 1   -6   18    2 o   21.151   9.1942   5.4375   57.804   5.5185   59.300   3.8932  258.977   21.380   9.3031   35.681   16.924 -14.30144 19.31272 
1 1 1   -6   18    3 o   25.245   10.063   44.315   60.941   34.924   63.401  158.361  220.948   24.514   10.082   39.031   17.423 -14.51677 20.13012 
1 1 1   -6   18    4 o   25.684   10.212   49.296   62.608   63.526   67.678 -35.1516  164.867   27.582   10.721   28.866   13.636 -1.283766 17.34590 
1 1 1   -6   18    5 o   28.305   10.412   74.587   61.797   91.973   72.103   26.478  119.942   30.595   11.248   28.023   12.646 2.572622 16.92490 
1 1 1   -6   19    1 o   27.377   10.813   66.386   69.780   66.386   69.780   0.0000   0.0000   27.377   10.813  ?   ?  0.000000 10.81340 
1 1 1   -5  -19    2 o   40.950   11.453  166.598   77.730   17.340  123.331  264.954  100.117   29.021   12.982   51.095   12.408 -22.07418 17.95804 
1 1 1   -5  -19    3 o   32.714   13.867   77.530  125.442   77.530  125.442   0.0000   0.0000   32.714   13.867  ?   ?  0.000000 13.86733 
1 1 1   -5  -19    4 o   35.407   11.244  122.597   71.355   90.643  130.738  136.154   85.157   33.793   14.231   36.793   12.324 -3.000008 18.82603 
1 1 1   -5  -19    5 o   27.191   10.553   57.309   65.490   36.493  128.325   64.639   76.153   30.359   13.431   28.714   11.311 1.645155 17.55881 
1 1 1   -5  -19    6 o   36.643   10.978  131.941   69.210   80.774  128.523  152.838   82.137   32.895   13.994   38.782   12.028 -5.886932 18.45253 
1 1 1   -5  -19    7 o   47.558   8.3507  204.780   61.033  229.097   89.830  183.930   83.180   47.593   11.873   42.544   11.829 5.049225 16.75997 
1 1 1   -5  -18    1 f   33.345   11.155   99.311   69.768 -39.1432  152.654  135.867   78.439   30.154   13.859   38.103   11.744 -7.948828 18.16552 
1 1 1   -5  -18    2 o   29.265   10.629   69.004   64.093   14.999  156.570   79.876   70.248   32.972   14.697   30.973   11.145 1.999191 18.44466 
1 1 1   -5  -18    3 o   25.062   10.247   30.534   65.018 -82.1884  178.721   47.729   69.801   30.817   14.444   27.352   10.811 3.464958 18.04198 
1 1 1   -5  -18    4 o   25.482   10.205   37.075   62.983 -88.4481  191.625   52.277   66.688   31.622   14.864   27.526   10.658 4.095539 18.29063 
1 1 1   -5  -18    5 o   20.026   9.0039 -18.5018   60.147 -10.1618  214.388 -19.2144   62.664   35.792   16.441   20.408   9.1815 15.38433 18.83069 
1 1 1   -5  -18    6 o   71.158   12.776  482.347  139.681  482.347  139.681   0.0000   0.0000   71.158   12.776  ?   ?  0.000000 12.77639 
1 1 1   -5  -18    7 o   37.784   9.1428  128.842   54.505  172.853   91.585  104.707   67.823   42.221   12.624   33.916   10.983 8.305557 16.73244 
1 1 1   -5  -18    8 o   56.472   7.4875  274.650   65.780  394.083  118.382  221.303   79.119   64.531   11.941   48.942   10.453 15.58835 15.86998 
1 1 1   -5  -18    9 o   57.370   9.8639  299.623   87.007  401.368  112.637  149.094  137.005   65.487   11.185   39.303   15.261 26.18432 18.92076 
1 1 1   -5  -18   10 o   46.114   8.7488  191.962   61.995  198.692   91.478  186.245   84.310   44.491   12.418   43.443   11.842 1.047901 17.15926 
1 1 1   -5  -18   11 o   18.743   8.2575  -3.2731   48.018   26.410   75.208 -23.7002   62.390   25.128   10.698   19.600   8.9531 5.527477 13.94980 
1 1 1   -5  -18   12 o   23.449   9.7024   29.599   59.189   22.372  118.993   31.975   68.229   28.523   12.756   24.668   10.329 3.854473 16.41321 
1 1 1   -5  -17    1 o   43.838   11.737  175.904   83.696  195.513  334.271  174.592   86.450   50.170   21.952   43.586   12.038 6.583321 25.03631 
1 1 1   -5  -17    2 o   34.269   11.523  100.538   74.447  320.462  371.984   91.362   75.985   55.728   23.760   33.223   11.626 22.50446 26.45151 
1 1 1   -5  -17    3 o   41.065   11.528  152.656   78.601  380.863  387.720  142.876   80.268   58.339   24.535   39.775   11.801 18.56402 27.22572 
1 1 1   -5  -17    4 o   60.354   10.230  319.867   94.959  399.886  407.313  315.267   97.650   59.068   25.011   59.692   10.647 -0.6247482 27.18228 
1 1 1   -5  -17    5 o   32.947   11.200   91.439   70.343  281.278  406.749   85.586   71.419   54.830   24.098   32.273   11.273 22.55733 26.60417 
1 1 1   -5  -17    6 o   92.380   7.3033  713.128  106.736  988.841  211.576  619.004  123.620  104.100   13.028   84.854   9.2853 19.24656 15.99796 
1 1 1   -5  -17    7 o   86.326   7.3994  625.358  100.898  780.766  181.403  555.742  121.412   92.466   12.630   79.935   9.7229 12.53101 15.93901 
1 1 1   -5  -17    8 o   38.872   9.1805  134.140   56.012  148.322   86.942  124.077   73.235   40.038   12.368   37.003   11.338 3.035175 16.77815 
1 1 1   -5  -17    9 o   33.391   12.029   93.784   81.866   93.784   81.866   0.0000   0.0000   33.391   12.029  ?   ?  0.000000 12.02940 
1 1 1   -5  -17   10 o   71.191   7.1395  428.721   79.977  605.861  149.239  357.352   94.728   81.010   11.905   63.470   9.6621 17.53976 15.33252 
1 1 1   -5  -17   11 f   55.922   7.3460  267.715   63.939  333.366  110.604  234.763   78.359   59.375   12.090   50.883   10.012 8.492149 15.69691 
1 1 1   -5  -17   12 o   28.669   10.628   65.734   64.610   0.0000   0.0000   65.734   64.610  ?   ?    28.669   10.628 0.000000 10.62835 
1 1 1   -5  -17   13 o   52.592   11.428  266.092   93.128 -21.2259  254.826  310.381  100.048   35.906   16.959   56.934   11.415 -21.02815 20.44221 
1 1 1   -5  -17   14 o   25.538   9.3949   53.692   50.309   20.307   73.860   82.586   68.713   24.404   10.500   30.181   10.998 -5.777065 15.20583 
1 1 1   -5  -16    1 o   48.947   23.048 -101.1300  464.254   0.0000   0.0000 -101.1300  464.254  ?   ?    48.947   23.048 0.000000 23.04814 
1 1 1   -5  -16    2 o   59.093   25.773  309.812  457.429   0.0000   0.0000  309.812  457.429  ?   ?    59.093   25.773 0.000000 25.77315 
1 1 1   -5  -16    3 f   53.082   24.384   80.286  471.724   0.0000   0.0000   80.286  471.724  ?   ?    53.082   24.384 0.000000 24.38420 
1 1 1   -5  -16    4 o   56.857   25.315  238.355  463.120   0.0000   0.0000  238.355  463.120  ?   ?    56.857   25.315 0.000000 25.31476 
1 1 1   -5  -16    5 o   81.933   23.716  761.650  327.677  926.754  460.064  591.659  466.822   83.321   28.638   68.419   27.648 14.90169 39.80647 
1 1 1   -5  -16    6 o   62.661   11.221  346.383  108.027  386.504  111.671 -238.5172  426.379   66.426   10.919   44.246   21.188 22.17957 23.83652 
1 1 1   -5  -16    7 o   32.009   11.672   78.027   77.400   78.717   78.690   57.516  429.139   32.184   11.763   50.745   23.291 -18.56123 26.09314 
1 1 1   -5  -16    8 f   66.474   10.850  387.557  111.067  408.016  114.649   75.384  447.843   68.209   10.905   51.548   23.709 16.66122 26.09677 
1 1 1   -5  -16    9 o   24.902   10.548   12.763   72.495   12.763   72.495   0.0000   0.0000   24.902   10.548  ?   ?  0.000000 10.54818 
1 1 1   -5  -16   10 o  108.472   11.811  1042.82  201.039  1169.01  225.439  552.719  444.285  114.140   12.593   64.850   26.682 49.29042 29.50410 
1 1 1   -5  -16   11 o   76.086   9.7772  503.562  115.910  250.061  407.785  525.844  120.897   53.112   23.693   77.630   9.9960 -24.51812 25.71519 
1 1 1   -5  -16   12 o   43.626   8.3048  165.937   55.678  231.456   88.847  123.566   71.448   50.120   11.374   36.844   11.180 13.27593 15.94916 
1 1 1   -5  -16   13 o   59.594   7.5406  303.826   70.073  367.081  116.639  268.102   87.655   62.532   12.132   54.273   10.505 8.259029 16.04841 
1 1 1   -5  -16   14 o   37.695   9.3149  129.059   55.682  254.471   94.952   63.326   68.742   51.710   11.776   28.756   10.899 22.95423 16.04571 
1 1 1   -5  -16   15 o   22.560   9.0051   29.479   48.867   12.701   71.779   43.974   66.716   23.961   10.330   26.240   10.505 -2.278534 14.73356 
1 1 1   -5  -16   16 o   23.514   10.111   17.464   68.394 -18.1205  154.157   26.185   76.316   29.397   13.658   25.130   10.739 4.267780 17.37406 
1 1 1   -5  -15    1 o   31.266   11.146   75.015   70.110   0.7853  410.745   77.242   71.154   49.809   22.834   31.616   11.233 18.19314 25.44754 
1 1 1   -5  -15    2 o   31.306   11.043   76.245   68.646  107.633  388.748   75.235   69.742   51.970   23.162   31.267   11.120 20.70338 25.69306 
1 1 1   -5  -15    3 o   61.935   9.2462  326.706   88.544  426.063  380.154  321.007   91.048   63.575   25.198   61.218   9.6436 2.357277 26.98077 
1 1 1   -5  -15    4 o   57.467   9.8607  284.541   87.130  174.457  375.461  290.807   89.575   53.574   23.359   58.034   10.040 -4.459988 25.42501 
1 1 1   -5  -15    5 o   56.293   7.2564  264.332   63.638  296.560   97.151  240.111   84.222   58.241   10.858   52.444   10.435 5.796589 15.05944 
1 1 1   -5  -15    6 o   71.058   6.5521  416.173   73.425  531.451  121.523  349.893   92.146   78.872   9.8763   64.054   9.2902 14.81842 13.55915 
1 1 1   -5  -15    7 o   72.464   6.3471  432.066   72.622  424.079  103.809  439.720  101.632   70.498   9.4715   72.003   9.0493 -1.504883 13.09954 
1 1 1   -5  -15    8 o  148.370   12.508  1937.56  293.246  1937.56  293.246   0.0000   0.0000  148.370   12.508  ?   ?  0.000000 12.50797 
1 1 1   -5  -15    9 o  103.656   6.4425  883.142  105.988  911.861  156.341  858.718  144.177  103.519   9.5772  100.761   9.0680 2.757935 13.18907 
1 1 1   -5  -15   10 o   66.221   6.5010  362.709   67.780  485.915  116.940  300.376   83.177   75.060   10.018   59.186   9.1024 15.87319 13.53543 
1 1 1   -5  -15   11 o   78.933   6.7484  515.635   84.146  616.129  141.538  460.701  104.647   84.101   10.801   73.488   9.1241 10.61311 14.13890 
1 1 1   -5  -15   12 o   84.075   6.7922  585.503   90.306  699.384  158.217  530.476  109.980   89.126   11.390   78.969   8.8859 10.15723 14.44624 
1 1 1   -5  -15   13 o   38.160   11.543  130.715   76.248  131.104   77.366  117.551  450.110   38.213   11.643   51.132   23.608 -12.91957 26.32298 
1 1 1   -5  -15   14 f   50.942   10.918  235.898   86.041  239.655   88.474  170.393  369.421   51.230   11.144   48.781   22.087 2.449379 24.73960 
1 1 1   -5  -15   15 o   30.697   9.2657   83.542   49.168  121.419   72.953   52.018   66.555   36.295   11.348   27.472   10.645 8.823030 15.55968 
1 1 1   -5  -15   16 o   49.572   7.7396  213.764   59.196  188.421   81.622  241.884   85.978   44.451   11.444   50.862   10.924 -6.411018 15.82086 
1 1 1   -5  -15   17 o   50.375   7.8062  223.562   60.692  191.746   81.021  264.242   91.615   44.311   11.398   52.331   11.306 -8.019478 16.05477 
1 1 1   -5  -15   18 f   35.030   14.580  120.478  134.799  120.478  134.799   0.0000   0.0000   35.030   14.580  ?   ?  0.000000 14.57993 
1 1 1   -5  -14    1 o   22.131   9.3089   8.6340   55.830  104.869  323.676   5.6830   56.680   50.177   21.784   21.989   9.3213 28.18766 23.69442 
1 1 1   -5  -14    2 o   22.814   9.4046   16.133   55.328  394.277  321.944   4.6247   56.164   63.184   23.665   21.796   9.2610 41.38749 25.41282 
1 1 1   -5  -14    3 o   38.745   10.411  130.450   65.719 -231.5259  299.153  148.805   67.364   38.393   18.205   41.353   10.262 -2.960339 20.89755 
1 1 1   -5  -14    4 o   31.050   9.9330   79.746   55.608  313.470  310.325   71.992   56.522   58.757   22.925   29.971   10.041 28.78587 25.02713 
1 1 1   -5  -14    5 o  117.684   7.1001  1136.38  132.650  1319.01  231.797  1047.44  161.755  123.822   11.883  111.943   9.1390 11.87907 14.99055 
1 1 1   -5  -14    6 o   68.982   6.0774  389.522   66.185  473.096  107.141  337.950   84.165   74.939   9.1538   63.414   8.5380 11.52484 12.51755 
1 1 1   -5  -14    7 o   30.888   10.487   76.339   61.669   72.300   62.559  215.348  367.020   30.412   10.554   55.504   23.631 -25.09233 25.88069 
1 1 1   -5  -14    8 o   69.888   6.2415  400.753   68.844  474.598  108.633  351.191   88.997   74.910   9.2914   64.458   8.8931 10.45136 12.86146 
1 1 1   -5  -14    9 f   35.205   8.1606  106.467   44.930  157.513   70.577   71.680   58.262   42.327   10.504   29.937   10.193 12.38957 14.63646 
1 1 1   -5  -14   10 o   39.004   9.9418  133.300   62.034  440.858  360.229  123.901   62.974   63.541   24.725   37.598   10.229 25.94262 26.75731 
1 1 1   -5  -14   11 o  152.803   8.1321  1945.00  197.485  2201.29  327.371  1798.39  247.613  157.333   13.166  144.577   10.816 12.75520 17.03927 
1 1 1   -5  -14   12 o   77.199   6.2582  490.671   76.396  510.767  115.698  475.135  101.727   77.201   9.6033   74.900   8.6757 2.301201 12.94186 
1 1 1   -5  -14   13 o   41.259   7.6712  145.277   48.626  133.562   68.090  157.470   69.465   38.769   10.673   42.106   10.404 -3.336777 14.90495 
1 1 1   -5  -14   14 o   46.851   7.3379  185.582   53.035  193.921   75.512  177.464   74.502   46.742   10.397   44.597   10.625 2.144650 14.86563 
1 1 1   -5  -14   15 o   60.923   6.7239  309.868   64.250  336.131   96.878  289.246   85.845   61.818   10.180   57.499   9.7059 4.319889 14.06519 
1 1 1   -5  -14   16 o   71.001   9.8745  445.610  108.799  458.254  114.040  317.454  363.063   71.748   10.257   52.533   22.935 19.21494 25.12444 
1 1 1   -5  -14   17 o   40.036   9.0889  144.231   56.714  149.256   81.523  139.518   78.949   39.611   11.925   38.426   11.772 1.184830 16.75651 
1 1 1   -5  -14   18 o   19.954   8.4758   8.9716   47.019   25.811   64.838  -9.7071   68.287   24.237   10.102   21.754   9.7005 2.482517 14.00519 
1 1 1   -5  -14   19 o   26.846   9.6497   62.840   52.651   38.647   74.242   87.318   74.679   25.867   10.798   30.760   11.422 -4.893560 15.71793 
1 1 1   -5  -13    1 o  156.297   8.6672  2015.61  215.225  2445.33  547.463  1937.05  234.072  158.712   22.237  152.594   9.6671 6.117935 24.24702 
1 1 1   -5  -13    2 o  109.983   9.4770  1007.30  164.627  752.540  341.156  1084.64  187.959   85.607   24.011  113.625   10.489 -28.01847 26.20266 
1 1 1   -5  -13    3 o   77.732   9.2017  504.983  111.872  377.937  299.618  525.564  120.593   63.339   22.984   79.099   9.7658 -15.76028 24.97240 
1 1 1   -5  -13    4 o   34.536   10.184  101.218   59.927 -163.8891  299.072  112.308   61.167   40.675   18.939   36.210   10.171 4.465450 21.49729 
1 1 1   -5  -13    5 o  139.940   7.7997  1607.27  173.403  1842.73  273.113  1448.25  224.446  147.327   11.719  131.106   10.830 16.22061 15.95711 
1 1 1   -5  -13    6 o   70.316   5.7465  402.658   63.887  460.442  100.967  364.073   82.504   74.294   8.6843   66.200   7.9741 8.093864 11.78997 
1 1 1   -5  -13    7 o   65.873   8.8555  364.261   90.687  364.261   90.687   0.0000   0.0000   65.873   8.8555  ?   ?  0.000000 8.855518 
1 1 1   -5  -13    8 o   73.411   6.1436  440.543   71.276  449.605  106.839  433.275   95.680   73.018   9.3911   72.014   8.4933 1.003815 12.66212 
1 1 1   -5  -13    9 o   76.326   5.8912  475.440   71.166  514.230  110.489  447.937   93.035   78.250   9.0176   73.338   8.0879 4.911591 12.11321 
1 1 1   -5  -13   10 o   67.801   8.2221  384.619   87.098   0.0000   0.0000  384.619   87.098  ?   ?    67.801   8.2221 0.000000 8.222054 
1 1 1   -5  -13   11 o   77.284   8.6774  501.622  105.118  386.473  319.001  515.649  111.337   61.662   23.453   78.177   9.0990 -16.51519 25.15656 
1 1 1   -5  -13   12 o  120.559   7.1153  1198.09  136.217  1215.57  186.164  1177.95  199.842  119.699   9.8378  117.095   10.822 2.603683 14.62558 
1 1 1   -5  -13   13 o  104.337   8.6134  914.577  142.062   0.0000   0.0000  914.577  142.062  ?   ?   104.337   8.6134 0.000000 8.613386 
1 1 1   -5  -13   14 o   30.400   8.2392   79.701   40.949   91.426   59.246   68.976   56.662   32.645   10.230   29.290   10.051 3.355124 14.34170 
1 1 1   -5  -13   15 o   60.434   6.5323  303.128   61.965  286.498   83.826  323.163   92.009   57.543   9.4621   61.031   9.7821 -3.488724 13.60960 
1 1 1   -5  -13   16 o   23.627   8.7724   38.415   44.048   22.874   61.581   54.696   63.032   24.199   9.9424   27.892   10.467 -3.693197 14.43603 
1 1 1   -5  -13   17 o   54.000   7.0162  246.311   59.003  222.620   77.586  278.804   90.864   49.876   10.099   55.671   10.620 -5.794846 14.65545 
1 1 1   -5  -13   18 o   80.294   10.296  579.401  128.820  641.818  141.053  265.669  316.236   84.134   10.757   48.826   21.359 35.30754 23.91471 
1 1 1   -5  -13   19 o   21.755   8.8344   23.625   47.915   22.340   64.167   25.246   72.038   23.858   10.005   25.096   10.566 -1.237719 14.55126 
1 1 1   -5  -13   20 f   20.252   8.6867   9.5114   50.267   6.3922   68.518   13.147   73.971   22.574   9.9066   23.764   10.364 -1.190922 14.33745 
1 1 1   -5  -12    1 o   32.401   10.315   85.476   60.020 -57.9059  258.214   93.665   61.710   41.719   18.714   33.666   10.423 8.052994 21.42091 
1 1 1   -5  -12    2 o  156.652   8.9505  2012.15  222.714  2156.74  448.882  1964.93  256.513  155.642   18.440  154.008   10.505 1.634033 21.22262 
1 1 1   -5  -12    3 o  108.413   20.159  1077.96  335.756   0.0000   0.0000  1077.96  335.756  ?   ?   108.413   20.159 0.000000 20.15868 
1 1 1   -5  -12    4 o   70.498   9.0512  412.719   99.427  414.763  105.837  397.366  290.093   70.484   9.6690   66.012   22.738 4.471916 24.70811 
1 1 1   -5  -12    5 o   19.375   8.5599 -14.4915   51.960 -21.0552   53.042  141.452  258.540   19.046   8.5169   50.285   20.482 -31.23938 22.18250 
1 1 1   -5  -12    6 o  122.295   8.5095  1227.98  164.954  1125.11  176.176  1959.19  469.694  116.599   9.5570  145.396   20.850 -28.79698 22.93608 
1 1 1   -5  -12    7 o   97.053   9.9136  785.546  151.309  785.546  151.309   0.0000   0.0000   97.053   9.9136  ?   ?  0.000000 9.913560 
1 1 1   -5  -12    8 o  120.929   7.4176  1195.97  142.383  1251.94  222.339  1157.06  185.382  121.611   11.603  117.775   9.9618 3.835670 15.29288 
1 1 1   -5  -12    9 o   25.713   8.9738   49.393   45.257  148.525  258.154   46.249   45.969   49.546   20.357   25.314   9.0253 24.23235 22.26758 
1 1 1   -5  -12   10 o   77.209   5.6228  484.857   68.769  535.259  105.037  447.045   90.978   80.248   8.3274   73.426   7.8921 6.822586 11.47303 
1 1 1   -5  -12   11 o  100.317   6.7350  824.279  107.140  928.367  178.235  765.389  134.065  104.379   10.865   95.725   8.8818 8.653870 14.03325 
1 1 1   -5  -12   12 o   25.964   7.7885   56.223   34.820   51.841   50.015   60.345   48.505   26.468   9.4165   27.596   9.3010 -1.127689 13.23550 
1 1 1   -5  -12   13 o   51.919   6.0556  222.204   49.205  203.230   67.745  243.392   71.587   48.675   9.0591   53.515   8.6844 -4.840080 12.54938 
1 1 1   -5  -12   14 o   22.033   8.8171   22.488   46.974  164.377  355.432   19.966   47.389   51.922   22.680   21.797   8.8087 30.12511 24.33062 
1 1 1   -5  -12   15 o   95.306   6.5164  748.069   98.466  739.929  136.349  756.940  142.347   93.295   9.2862   94.166   9.6122 -0.8712387 13.36516 
1 1 1   -5  -12   16 o   50.550   6.8143  213.797   53.543  189.962   72.307  242.731   79.668   46.408   10.059   52.706   9.8385 -6.298645 14.07028 
1 1 1   -5  -12   17 o   65.700   6.5979  358.455   68.207  376.311  100.362  343.130   92.979   65.807   9.8656   62.943   9.5621 2.864346 13.73915 
1 1 1   -5  -12   18 o   67.625   6.7083  382.321   71.403  378.750   98.493  386.277  103.663   65.740   9.6831   66.116   10.155 -0.3756409 14.03137 
1 1 1   -5  -12   19 o   43.366   8.3896  165.804   55.932  179.660   78.659  151.633   79.547   43.758   11.218   40.044   11.712 3.714199 16.21755 
1 1 1   -5  -12   20 o   66.846   10.549  413.015  108.744  460.044  116.047   74.230  311.466   70.514   10.650   40.835   19.117 29.67868 21.88285 
1 1 1   -5  -12   21 o   36.970   9.7285  131.376   58.145  164.133   86.643  104.537   78.427   39.532   12.369   32.714   11.775 6.817989 17.07752 
1 1 1   -5  -11    1 o  156.767   8.4907  1997.12  211.517  2245.35  461.489  1931.11  237.986  161.074   18.287  153.689   9.7589 7.384811 20.72776 
1 1 1   -5  -11    2 f  156.166   8.9633  1985.08  222.329  1894.16  379.149  2032.73  274.469  149.193   16.193  157.234   11.014 -8.041382 19.58337 
1 1 1   -5  -11    3 o  125.137   16.777  1343.79  326.434  1343.79  326.434   0.0000   0.0000  125.137   16.777  ?   ?  0.000000 16.77711 
1 1 1   -5  -11    4 o   97.470   6.3364  767.561   97.974  811.672  149.714  734.521  129.572   99.450   9.5559   94.807   8.6642 4.643478 12.89897 
1 1 1   -5  -11    5 o   64.689   5.6520  338.728   57.732  335.934   83.048  341.341   80.311   63.869   8.3522   64.477   7.9796 -0.6075439 11.55136 
1 1 1   -5  -11    6 o   68.311   7.9508  382.846   85.009  382.846   85.009   0.0000   0.0000   68.311   7.9508  ?   ?  0.000000 7.950760 
1 1 1   -5  -11    7 o   42.929   6.7274  152.220   44.551  220.027   72.492  111.065   56.476   51.207   9.2142   36.226   9.6144 14.98186 13.31688 
1 1 1   -5  -11    8 o   69.630   5.4676  392.462   60.235  476.795   99.012  342.910   75.896   76.119   8.2891   64.617   7.5035 11.50152 11.18083 
1 1 1   -5  -11    9 o   96.886   6.0365  760.569   92.823  864.157  168.704  715.594  111.161  101.733   10.550   93.561   7.5122 8.171875 12.95137 
1 1 1   -5  -11   10 o   91.712   6.1028  683.137   88.763  733.760  137.056  646.563  116.495   93.993   9.2623   88.516   8.3499 5.476860 12.47040 
1 1 1   -5  -11   11 o   53.729   8.8482  243.481   73.188  256.808   75.853   63.767  278.538   55.188   8.9215   46.917   20.288 8.271214 22.16312 
1 1 1   -5  -11   12 o   47.293   8.9276  190.538   64.875  185.107   66.415  303.553  302.977   46.493   9.2810   58.444   22.694 -11.95118 24.51816 
1 1 1   -5  -11   13 o   68.807   5.7330  386.508   62.346  369.723   84.069  407.021   92.936   66.532   8.0885   69.676   8.5414 -3.143761 11.76345 
1 1 1   -5  -11   14 o  117.518   6.5331  1130.64  121.976  1069.10  159.857  1216.41  188.713  113.001   8.9422  119.909   9.9570 -6.907761 13.38304 
1 1 1   -5  -11   15 o   73.112   5.9696  438.212   69.007  388.555   88.084  517.116  111.035   67.956   8.2989   78.150   9.0768 -10.19390 12.29881 
1 1 1   -5  -11   16 o   49.379   9.6074  212.178   72.944   0.0000   0.0000  212.178   72.944  ?   ?    49.379   9.6074 0.000000 9.607385 
1 1 1   -5  -11   17 o   54.710   6.5318  248.994   55.872  192.992   71.325  337.938   89.887   46.863   9.8547   62.681   9.2704 -15.81823 13.52982 
1 1 1   -5  -11   18 o   73.093   6.5682  442.817   75.758  445.899  108.239  439.857  106.071   71.812   9.6977   71.398   9.5537 0.4144821 13.61319 
1 1 1   -5  -11   19 o   84.701   6.8396  599.565   91.615  542.151  116.348  693.254  148.626   78.932   9.4280   88.290   10.778 -9.358070 14.31942 
1 1 1   -5  -11   20 o   17.014   7.7033 -19.1873   44.929 -21.4129   59.730 -16.2874   68.183   19.692   8.9019   21.468   9.6242 -1.775957 13.10983 
1 1 1   -5  -11   21 o   30.280   10.967   79.726   68.173   77.896   70.366  107.715  275.201   30.167   11.109   40.325   18.561 -10.15799 21.63181 
1 1 1   -5  -11   22 o   25.938   9.7576   56.017   54.849   55.963   81.193   56.062   74.390   27.781   11.415   27.312   11.037 0.4691868 15.87836 
1 1 1   -5  -10    1 o   64.407   8.4105  339.736   84.338  258.516  231.860  352.121   90.540   57.847   20.305   65.489   8.8981 -7.642075 22.16893 
1 1 1   -5  -10    2 o   31.805   10.398   78.955   60.732   45.305  210.753   82.002   63.422   43.557   18.188   32.429   10.627 11.12747 21.06534 
1 1 1   -5  -10    3 o  347.158   15.065  9926.68  834.209  9771.56  1401.73 10011.75  1038.05  332.649   26.642  345.048   18.934 -12.39987 32.68479 
1 1 1   -5  -10    4 o  109.319   10.972  979.208  188.730   0.0000   0.0000  979.208  188.730  ?   ?   109.319   10.972 0.000000 10.97177 
1 1 1   -5  -10    5 o  197.080   9.3772  3139.95  294.769  3177.53  365.157  3069.67  499.419  197.209   11.661  191.554   16.507 5.655045 20.21016 
1 1 1   -5  -10    6 o  137.898   6.1926  1526.32  136.207  1669.99  215.367  1430.56  175.840  143.329   9.4741  132.904   8.3372 10.42453 12.62006 
1 1 1   -5  -10    7 o  181.618   7.3763  2657.58  213.681  2846.73  336.517  2529.79  276.599  186.351   11.376  176.229   9.8801 10.12247 15.06756 
1 1 1   -5  -10    8 o   94.814   6.5018  726.776   97.734  1125.93  297.768  678.584  103.466  114.393   16.822   91.471   7.1485 22.92229 18.27786 
1 1 1   -5  -10    9 o   78.550   5.6440  498.480   70.241  505.448  103.455  492.521   95.673   78.499   8.3927   77.616   7.8353 0.8832779 11.48170 
1 1 1   -5  -10   10 o   20.887   7.4385   30.505   31.218   48.763   48.795   17.854   40.618   26.156   9.3015   20.569   8.2101 5.587475 12.40656 
1 1 1   -5  -10   11 o   77.200   5.8944  483.601   72.033  507.423  108.904  465.074   96.043   78.265   8.8812   75.113   8.1471 3.151276 12.05201 
1 1 1   -5  -10   12 o   19.273   7.2018   23.119   29.782   55.981   45.832  -0.8973   39.181   26.834   9.0411   17.906   7.6745 8.927778 11.85919 
1 1 1   -5  -10   13 o   34.545   6.8894  100.483   36.629   91.230   51.478  109.973   52.132   32.745   9.3773   35.789   9.1093 -3.043900 13.07338 
1 1 1   -5  -10   14 o   77.218   7.7437  494.456   94.090  458.906   98.218  890.984  328.023   74.090   8.4631   93.096   22.369 -19.00636 23.91659 
1 1 1   -5  -10   15 o   81.961   6.1663  549.834   80.021  571.498  119.165  532.041  107.993   82.298   9.2375   79.648   8.6392 2.650253 12.64780 
1 1 1   -5  -10   16 o   76.240   6.2773  477.583   75.656  490.123  109.064  465.953  105.036   76.012   9.1817   74.143   9.0710 1.868484 12.90684 
1 1 1   -5  -10   17 o   56.344   6.2419  262.631   55.153  239.411   75.920  288.580   80.258   52.608   9.3924   58.062   8.9541 -5.454140 12.97661 
1 1 1   -5  -10   18 o   84.817   6.7531  595.568   90.603  539.875  115.461  684.822  146.165   79.451   9.2862   88.781   10.527 -9.329178 14.03744 
1 1 1   -5  -10   19 o  142.566   8.7317  1719.55  197.598  1740.51  287.964  1700.90  271.641  138.514   13.193  137.764   12.498 0.7500000 18.17333 
1 1 1   -5  -10   20 o   33.851   9.1367  102.134   50.478   95.033   69.819  109.911   73.066   32.992   11.159   34.986   11.404 -1.993496 15.95498 
1 1 1   -5  -10   21 o   17.012   7.7546 -22.8614   46.500 -39.6878   61.654  -0.6640   70.814   18.742   8.6828   22.948   10.071 -4.206011 13.29726 
1 1 1   -5  -10   22 o   32.106   11.212   96.672   70.648  110.316   75.397  -1.5235  202.269   33.820   11.595   33.185   15.493 0.6343536 19.35136 
1 1 1   -5   -9    1 o   99.065   8.8093  795.253  137.745  654.581  231.563  872.287  171.359   87.828   17.145  103.453   10.532 -15.62547 20.12144 
1 1 1   -5   -9    2 o  189.274   10.766  2900.88  323.668  3172.91  555.090  2760.75  398.406  195.412   18.012  183.775   13.690 11.63721 22.62395 
1 1 1   -5   -9    3 o  213.036   11.107  3676.29  376.099  5779.21  1077.08  3384.28  401.362  258.712   26.474  203.987   12.395 54.72437 29.23216 
1 1 1   -5   -9    4 o  179.852   7.1406  2594.10  204.840  2623.57  294.230  2566.38  285.348  180.050   10.288  178.122   10.085 1.928253 14.40665 
1 1 1   -5   -9    5 o  232.742   12.329  4407.33  456.048  4407.33  456.048   0.0000   0.0000  232.742   12.329  ?   ?  0.000000 12.32880 
1 1 1   -5   -9    6 o   24.794   8.2825   46.589   38.460   59.695   57.229   35.794   51.937   28.840   10.090   24.973   9.4719 3.866196 13.83902 
1 1 1   -5   -9    7 o  226.715   12.236  4193.61  440.846  3825.71  490.786  5730.43  1003.08  215.599   14.354  256.681   24.810 -41.08250 28.66284 
1 1 1   -5   -9    8 o  242.720   19.104  4984.15  733.615   0.0000   0.0000  4984.15  733.615  ?   ?   242.720   19.104 0.000000 19.10380 
1 1 1   -5   -9    9 o   99.810   5.8388  802.001   92.548  792.353  117.426  817.820  150.362   98.905   7.4993  100.023   9.5405 -1.118240 12.13508 
1 1 1   -5   -9   10 o  164.110   6.6514  2168.49  174.105  2189.51  249.999  2148.69  242.612  163.795   9.6112  162.332   9.4104 1.462662 13.45105 
1 1 1   -5   -9   11 o   41.591   6.1618  142.264   39.640   95.688   53.595  198.512   58.898   33.771   9.5328   48.920   7.8111 -15.14829 12.32426 
1 1 1   -5   -9   12 o   51.913   5.5431  219.428   45.189  191.990   62.013  250.494   65.985   47.864   8.4308   55.015   7.7332 -7.150799 11.44031 
1 1 1   -5   -9   13 o  136.605   6.8738  1518.86  149.293  1460.36  203.529  1587.01  219.657  132.632   9.6879  138.090   10.041 -5.458923 13.95299 
1 1 1   -5   -9   14 o  108.605   6.6287  962.622  114.277  1014.38  168.315  918.365  155.651  110.108   9.6822  104.870   9.4053 5.237778 13.49833 
1 1 1   -5   -9   15 f   59.535   5.7929  290.076   54.312  275.506   75.238  305.929   78.481   57.175   8.5096   60.351   8.3789 -3.176411 11.94237 
1 1 1   -5   -9   16 o   79.580   9.0317  533.679  112.610  586.131  123.990  286.643  269.083   83.204   9.5137   55.739   21.458 27.46564 23.47265 
1 1 1   -5   -9   17 o   33.017   7.9190   93.743   41.167   60.678   56.060  132.440   60.647   28.178   9.9753   38.883   9.7862 -10.70453 13.97410 
1 1 1   -5   -9   18 o   19.767   7.8681   18.496   37.210   17.657   50.163   19.523   55.483   21.941   8.9893   23.007   9.4431 -1.065540 13.03765 
1 1 1   -5   -9   19 o   88.927   10.053  682.465  140.095   0.0000   0.0000  682.465  140.095  ?   ?    88.927   10.053 0.000000 10.05349 
1 1 1   -5   -9   20 o   47.530   7.5726  192.457   55.483  157.955   72.940  239.833   85.472   41.792   10.848   51.726   10.712 -9.934231 15.24540 
1 1 1   -5   -9   21 o   25.153   9.3274   46.746   49.767   58.101   66.124   31.910   75.584   28.109   10.681   26.434   10.953 1.675268 15.29875 
1 1 1   -5   -9   22 o   31.215   9.8946   88.494   55.276   59.808   70.358  134.749   89.343   28.283   10.949   37.310   12.623 -9.027166 16.70967 
1 1 1   -5   -9   23 f   32.301   11.257  101.912   71.198  133.079   87.230   39.712  123.231   35.804   12.461   29.633   13.133 6.171865 18.10339 
1 1 1   -5   -8    1 o  102.369   6.3483  841.722  103.144  1669.78  381.541  776.435  107.133  142.021   17.193   98.240   6.8805 43.78062 18.51899 
1 1 1   -5   -8    2 o   37.333   9.2959  116.336   55.142  304.528  179.747   96.785   57.936   60.402   17.588   34.360   9.9799 26.04236 20.22253 
1 1 1   -5   -8    3 o  199.799   9.3174  3206.50  296.932  3050.97  458.282  3319.03  389.825  193.257   14.984  202.425   12.130 -9.168091 19.27841 
1 1 1   -5   -8    4 o  102.624   16.006  877.164  253.450   0.0000   0.0000  877.164  253.450  ?   ?   102.624   16.006 0.000000 16.00605 
1 1 1   -5   -8    6 o  122.449   9.7261  1214.02  188.395   0.0000   0.0000  1214.02  188.395  ?   ?   122.449   9.7261 0.000000 9.726126 
1 1 1   -5   -8    7 o  280.168   14.951  6423.12  665.705   0.0000   0.0000  6423.12  665.705  ?   ?   280.168   14.951 0.000000 14.95095 
1 1 1   -5   -8    8 o  114.697   5.4300  1052.82   99.338  1105.67  148.677  1010.20  133.514  117.033   8.0129  111.925   7.5225 5.107849 10.99069 
1 1 1   -5   -8    9 o  189.697   7.4778  2891.56  226.255  2905.03  323.244  2878.62  316.801  189.087   10.762  188.277   10.592 0.8096466 15.10037 
1 1 1   -5   -8   10 o  289.286   10.454  6790.86  482.352  6927.58  709.139  6673.15  658.022  288.897   15.445  284.143   14.568 4.754089 21.23167 
1 1 1   -5   -8   11 o  121.666   8.0648  1200.97  155.618  1419.40  306.505  1125.11  180.631  129.720   15.096  117.281   9.7442 12.43903 17.96772 
1 1 1   -5   -8   12 o   20.434   7.2765   29.065   29.872   24.094   43.398   33.541   41.180   21.938   8.5691   22.924   8.4877 -0.9862576 12.06117 
1 1 1   -5   -8   13 o  126.674   5.7380  1293.05  115.934  1200.96  144.389  1460.12  194.497  121.421   7.4920  133.239   9.2085 -11.81813 11.87123 
1 1 1   -5   -8   14 o   34.254   6.8709   98.538   36.233   54.394   48.771  152.917   54.130   26.878   9.3194   42.545   8.2747 -15.66678 12.46278 
1 1 1   -5   -8   15 o  148.877   7.3119  1811.23  173.631  1610.44  219.973  2143.09  282.801  138.621   10.016  159.048   11.220 -20.42696 15.04015 
1 1 1   -5   -8   16 o   33.768   7.3099   96.878   38.230   53.670   49.829  158.707   59.607   26.723   9.4105   42.980   8.9841 -16.25703 13.01045 
1 1 1   -5   -8   17 o   70.737   8.9819  422.988   99.057  465.572  106.115  134.461  276.218   74.176   9.1640   48.317   20.534 25.85906 22.48594 
1 1 1   -5   -8   18 o   59.292   6.4008  290.777   59.573  302.983   84.580  278.760   83.922   59.455   9.2172   56.818   9.6024 2.637257 13.31028 
1 1 1   -5   -8   19 o   81.732   6.5120  551.589   84.188  512.560  110.787  604.929  129.516   77.510   9.1367   83.839   9.8746 -6.328735 13.45309 
1 1 1   -5   -8   20 o   91.838   10.419  733.111  149.914   0.0000   0.0000  733.111  149.914  ?   ?    91.838   10.419 0.000000 10.41853 
1 1 1   -5   -8   21 o   25.786   9.1928   51.668   47.690   35.127   62.909   74.019   73.127   25.416   10.192   30.691   11.321 -5.274601 15.23308 
1 1 1   -5   -8   22 o   41.976   9.3832  159.764   61.244  231.770   87.180   89.604   86.055   49.603   11.275   32.662   12.235 16.94138 16.63751 
1 1 1   -5   -8   23 o   62.946   7.8349  349.677   76.961  407.447  115.245  303.176  103.396   64.587   11.614   55.051   12.105 9.535942 16.77517 
1 1 1   -5   -7    1 o  126.181   13.425  1299.08  266.037   0.0000   0.0000  1299.08  266.037  ?   ?   126.181   13.425 0.000000 13.42470 
1 1 1   -5   -7    2 f  331.073   25.501  9169.99  1336.28   0.0000   0.0000  9169.99  1336.28  ?   ?   331.073   25.501 0.000000 25.50144 
1 1 1   -5   -7    3 o  231.057   10.133  4287.33  373.449  3948.46  537.738  4603.04  519.032  220.232   15.405  238.352   13.710 -18.12032 20.62257 
1 1 1   -5   -7    4 o  166.280   7.6823  2214.08  203.751  2116.90  234.025  2518.49  414.190  162.209   9.0818  175.751   14.916 -13.54225 17.46334 
1 1 1   -5   -7    5 o  466.895   16.819 17741.94  1252.55 18324.80  1888.08 17283.79  1673.93  467.932   25.392  456.284   23.075 11.64758 34.31084 
1 1 1   -5   -7    6 o  186.320   7.2050  2779.75  214.120  2714.74  286.751  2861.69  321.914  183.554   9.8300  188.282   10.764 -4.727524 14.57707 
1 1 1   -5   -7    7 o  157.210   9.6221  1993.86  240.117  2774.57  503.547  1764.08  273.176  183.403   17.423  147.419   11.714 35.98415 20.99455 
1 1 1   -5   -7    8 o  222.170   12.139  4003.49  428.534  3997.24  594.636  4010.24  618.123  220.218   17.062  220.292   17.742 -0.7386780E-01 24.61513 
1 1 1   -5   -7    9 o   44.259   5.9223  159.578   40.760  161.565   58.304  157.678   57.005   44.090   8.5996   43.558   8.5102 0.5320244 12.09861 
1 1 1   -5   -7   10 o   56.430   5.4411  257.262   48.367  275.289   71.079  241.717   66.004   58.000   7.8879   54.290   7.8502 3.710079 11.12856 
1 1 1   -5   -7   11 o  123.891   5.8983  1230.73  116.556  1300.35  171.716  1171.25  158.721  126.694   8.5474  120.261   8.3257 6.433014 11.93212 
1 1 1   -5   -7   12 o  135.847   6.3155  1483.53  136.843  1514.00  192.350  1452.30  194.724  136.430   8.8878  133.516   9.1998 2.913422 12.79173 
1 1 1   -5   -7   13 o   51.027   8.5321  216.974   66.991   0.0000   0.0000  216.974   66.991  ?   ?    51.027   8.5321 0.000000 8.532122 
1 1 1   -5   -7   14 o   65.119   5.6473  344.223   58.075  355.256   86.548  335.186   78.326   65.461   8.4889   63.728   7.8731 1.733368 11.57786 
1 1 1   -5   -7   15 o   56.890   5.6440  263.954   50.539  218.031   66.728  325.740   77.399   50.906   8.5192   62.649   7.9226 -11.74360 11.63378 
1 1 1   -5   -7   16 o   63.205   5.9492  326.768   59.269  324.608   83.405  328.972   84.240   62.152   8.6477   62.566   8.6748 -0.4138794 12.24890 
1 1 1   -5   -7   17 o   31.633   7.6852   85.519   38.393  113.812   54.746   58.136   53.858   36.250   9.3922   27.727   9.7815 8.522646 13.56064 
1 1 1   -5   -7   18 o   62.746   8.8336  334.167   85.961  345.663   89.482  196.651  309.480   63.740   9.0562   51.867   21.872 11.87301 23.67307 
1 1 1   -5   -7   19 o   82.277   6.4222  557.890   83.613  539.550  115.035  578.432  121.744   79.564   9.2364   82.293   9.4463 -2.729630 13.21150 
1 1 1   -5   -7   20 o   94.728   6.9260  743.396  103.922  729.128  142.990  759.371  151.297   92.068   9.8923   93.700   10.293 -1.632217 14.27592 
1 1 1   -5   -7   21 o   27.259   9.3078   60.208   48.582   63.889   65.621   55.743   72.269   29.126   10.728   28.811   11.112 0.3151722 15.44557 
1 1 1   -5   -7   22 o   60.374   7.5462  312.286   71.082  328.591   98.318  294.430  102.886   60.024   10.660   55.894   11.905 4.129993 15.98008 
1 1 1   -5   -7   23 o   23.928   9.5895   34.168   55.656   76.912   72.948 -25.3709   86.094   30.217   11.275   23.169   10.558 7.047672 15.44652 
1 1 1   -5   -6    1 o  388.342   16.346 12241.66  1012.48 12836.35  1930.16 12015.90  1189.24  387.542   31.498  382.851   19.540 4.690674 37.06649 
1 1 1   -5   -6    2 f  104.167   6.2013  870.652  102.568  1183.64  256.139  810.879  111.934  120.347   13.581  100.424   7.0325 19.92331 15.29387 
1 1 1   -5   -6    3 o  266.976   20.564  5875.94  868.949  5875.94  868.949   0.0000   0.0000  266.976   20.564  ?   ?  0.000000 20.56416 
1 1 1   -5   -6    4 o  388.901   14.083 12220.17  873.568 12451.42  1287.48 12022.87  1189.19  389.081   20.821  383.007   19.531 6.073883 28.54803 
1 1 1   -5   -6    5 o  181.493   6.8054  2635.00  197.006  2731.51  297.230  2559.38  263.099  184.168   10.158  178.399   9.2782 5.768646 13.75730 
1 1 1   -5   -6    6 o  451.923   23.481 16938.96  1686.71   0.0000   0.0000 16938.96  1686.71  ?   ?   451.923   23.481 0.000000 23.48051 
1 1 1   -5   -6    7 o  192.237   10.432  2978.89  318.660   0.0000   0.0000  2978.89  318.660  ?   ?   192.237   10.432 0.000000 10.43165 
1 1 1   -5   -6    8 o  221.906   8.3699  3949.32  296.249  3885.87  406.875  4020.92  432.189  219.234   11.678  222.883   12.203 -3.650085 16.89057 
1 1 1   -5   -6    9 o  312.230   11.425  7868.30  568.993  7974.09  827.335  7773.35  783.786  311.814   16.695  308.201   15.999 3.613556 23.12371 
1 1 1   -5   -6   11 o  137.453   8.1900  1525.25  178.744  1382.81  195.409  2255.10  442.328  130.589   9.4452  164.242   17.137 -33.65334 19.56767 
1 1 1   -5   -6   12 o   50.867   5.7333  210.043   45.706  138.850   59.103  315.953   72.088   40.648   9.3155   62.239   7.4071 -21.59081 11.90143 
1 1 1   -5   -6   13 o   82.568   5.5618  549.755   72.821  439.558   87.615  795.960  130.960   73.408   7.5926   98.816   8.3882 -25.40801 11.31419 
1 1 1   -5   -6   14 o  108.785   9.5542  975.149  164.100   0.0000   0.0000  975.149  164.100  ?   ?   108.785   9.5542 0.000000 9.554195 
1 1 1   -5   -6   15 o   95.302   5.9731  736.499   90.337  658.646  119.546  840.137  137.929   89.343   8.4911  100.932   8.6512 -11.58973 12.12196 
1 1 1   -5   -6   16 o  146.817   7.4296  1765.65  173.417  1603.94  231.689  1971.67  261.505  138.040   10.604  152.982   10.786 -14.94180 15.12555 
1 1 1   -5   -6   17 o   16.789   7.0832   3.2390   32.480   30.079   43.560 -30.3677   48.743   22.568   8.6469   17.268   7.8977 5.300022 11.71080 
1 1 1   -5   -6   18 o   93.462   6.4608  716.306   95.722  683.522  131.327  753.466  139.814   89.992   9.2825   94.455   9.4053 -4.463402 13.21453 
1 1 1   -5   -6   19 o   77.823   8.8287  512.640  107.651  513.779  113.022  501.504  353.402   77.666   9.3091   65.779   24.764 11.88686 26.45559 
1 1 1   -5   -6   20 o   23.987   8.7589   40.923   43.612   42.159   57.221   39.208   67.368   25.809   9.9053   26.717   10.602 -0.9077740 14.50916 
1 1 1   -5   -6   21 o   52.744   7.8226  236.336   63.815  318.755   98.109  175.894   84.017   60.029   10.636   43.930   11.758 16.09828 15.85494 
1 1 1   -5   -6   22 o  116.409   8.4810  1163.14  156.388  1457.60  278.029  1026.85  189.147  122.587   14.500  106.494   11.308 16.09232 18.38856 
1 1 1   -5   -6   23 o   59.636   8.1873  311.311   75.823  322.006  102.008  298.106  113.346   58.417   11.357   54.689   13.155 3.727592 17.37879 
1 1 1   -5   -6   24 o   62.000   9.3093  356.858   89.217  508.089  138.957  250.793  116.371   69.946   12.931   47.013   14.269 22.93318 19.25696 
1 1 1   -5   -5    1 o  366.657   19.333 11081.60  1126.65 11608.81  1747.34 10706.45  1473.96  367.010   30.115  355.634   26.168 11.37589 39.89571 
1 1 1   -5   -5    2 o  134.323   6.9708  1448.60  148.835  1301.52  216.634  1580.10  204.831  126.682   10.825  139.964   9.2269 -13.28196 14.22392 
1 1 1   -5   -5    3 o  271.230   11.598  5931.08  501.744  6362.08  992.821  5783.24  581.462  275.875   22.766  266.924   13.704 8.950317 26.57225 
1 1 1   -5   -5    4 o  360.304   13.023 10488.21  748.394 10655.27  1101.24 10344.85  1020.18  359.959   19.250  355.306   18.061 4.653717 26.39645 
1 1 1   -5   -5    5 o  183.075   8.2113  2685.92  239.777  2430.70  331.004  2967.72  347.811  173.273   12.052  191.676   11.428 -18.40276 16.60881 
1 1 1   -5   -5    6 o  345.918   12.202  9638.52  673.218  9923.50  1004.89  9406.47  906.793  348.469   18.142  340.255   16.708 8.213837 24.66409 
1 1 1   -5   -5    7 o  284.838   10.433  6517.36  473.987  6465.69  660.850  6572.10  680.209  282.332   14.726  284.550   15.041 -2.217499 21.04923 
1 1 1   -5   -5    8 o  109.861   5.3357  964.496   93.499  915.562  124.139  1028.65  142.136  106.693   7.3393  113.045   7.9332 -6.351730 10.80741 
1 1 1   -5   -5   10 o  137.082   6.0522  1503.83  132.331  1542.10  190.758  1468.32  183.727  138.296   8.6920  134.954   8.5799 3.342514 12.21340 
1 1 1   -5   -5   11 o   64.574   8.2702  340.460   83.223  340.460   83.223   0.0000   0.0000   64.574   8.2702  ?   ?  0.000000 8.270159 
1 1 1   -5   -5   12 o  210.598   11.404  3611.64  381.648  3365.58  451.602  4226.48  713.877  202.176   14.092  223.089   20.284 -20.91289 24.69870 
1 1 1   -5   -5   13 f   97.539   6.6776  768.418  103.263  883.668  169.473  700.362  130.231  103.759   10.379   92.630   8.9249 11.12962 13.68895 
1 1 1   -5   -5   14 o  201.143   9.0182  3292.41  289.329  3021.71  404.918  3574.79  413.565  189.980   13.450  207.318   12.566 -17.33836 18.40635 
1 1 1   -5   -5   15 o  153.330   9.6647  1939.08  235.156   0.0000   0.0000  1939.08  235.156  ?   ?   153.330   9.6647 0.000000 9.664694 
1 1 1   -5   -5   16 o   26.320   7.7318   57.661   34.599   48.370   47.042   68.611   51.067   25.767   9.1361   29.199   9.5344 -3.431681 13.20501 
1 1 1   -5   -5   17 o   48.878   6.2508  197.173   47.617  166.328   64.073  235.221   71.163   43.944   9.4241   52.687   8.7769 -8.742619 12.87816 
1 1 1   -5   -5   18 o   73.077   6.1840  437.759   71.404  441.102  102.154  434.565   99.846   72.267   9.0616   71.787   8.9117 0.4798508 12.70949 
1 1 1   -5   -5   19 o  120.696   7.7490  1209.65  148.389  1262.50  221.438  1166.57  199.915  120.378   11.680  116.310   10.903 4.067993 15.97822 
1 1 1   -5   -5   20 o   65.794   6.6725  359.050   69.055  345.338   93.096  375.823  102.964   63.299   9.5152   65.763   10.142 -2.464470 13.90695 
1 1 1   -5   -5   21 o   28.920   9.3138   70.122   48.828   69.815   64.293   70.539   75.057   29.899   10.672   30.842   11.451 -0.9432125 15.65327 
1 1 1   -5   -5   22 o  130.937   13.149  1597.43  270.901   0.0000   0.0000  1597.43  270.901  ?   ?   130.937   13.149 0.000000 13.14882 
1 1 1   -5   -5   23 o   43.048   9.5906  168.940   64.165  187.708   86.873  146.411   95.181   44.054   12.026   38.885   13.029 5.168732 17.73118 
1 1 1   -5   -5   24 o   41.774   10.878  172.133   73.192  227.136  102.305  114.462  104.756   46.050   13.229   34.343   13.342 11.70701 18.78844 
1 1 1   -5   -4    1 f  265.633   20.738  5916.59  871.666  5916.59  871.666   0.0000   0.0000  265.633   20.738  ?   ?  0.000000 20.73752 
1 1 1   -5   -4    2 o  306.943   23.975  8013.98  1164.45  8013.98  1164.45   0.0000   0.0000  306.943   23.975  ?   ?  0.000000 23.97501 
1 1 1   -5   -4    3 o   75.251   10.904  466.303  127.059  466.303  127.059   0.0000   0.0000   75.251   10.904  ?   ?  0.000000 10.90357 
1 1 1   -5   -4    4 o  270.700   9.7035  5896.94  418.969  5903.10  599.213  5891.06  586.031  269.193   14.004  269.038   13.702 0.1552124 19.59216 
1 1 1   -5   -4    5 o  123.705   7.5251  1230.87  147.773   0.0000   0.0000  1230.87  147.773  ?   ?   123.705   7.5251 0.000000 7.525068 
1 1 1   -5   -4    6 o  169.830   6.4502  2307.52  174.724  2479.74  279.252  2196.72  223.984  175.382   10.024  165.291   8.5247 10.09065 13.15890 
1 1 1   -5   -4    7 o  267.001   14.062  5778.17  596.770  5541.83  771.075  6131.21  942.391  259.860   18.729  272.017   21.906 -12.15686 28.82097 
1 1 1   -5   -4    8 o  129.004   7.8985  1337.72  161.740  1194.21  187.215  1760.02  321.158  121.601   9.7340  146.984   13.863 -25.38304 16.93877 
1 1 1   -5   -4    9 o  230.577   8.5897  4262.81  315.906  4290.91  450.100  4235.53  443.491  230.374   12.294  228.904   12.191 1.469910 17.31332 
1 1 1   -5   -4   10 o   57.946   5.3202  270.679   48.623  285.261   73.853  259.522   64.600   59.110   8.0419   56.447   7.3493 2.663383 10.89420 
1 1 1   -5   -4   11 o   94.638   9.0956  726.770  135.608  726.770  135.608   0.0000   0.0000   94.638   9.0956  ?   ?  0.000000 9.095625 
1 1 1   -5   -4   12 o  257.128   10.916  5352.42  447.673  4865.46  605.208  5940.81  665.254  242.766   15.714  268.405   15.607 -25.63947 22.14715 
1 1 1   -5   -4   13 o   97.347   7.8606  768.108  121.011  843.021  160.683  669.945  183.935  101.516   10.056   89.501   13.288 12.01485 16.66417 
1 1 1   -5   -4   14 o   80.192   5.5828  518.881   70.964  450.126   94.486  607.848  107.481   74.161   8.1206   86.360   7.8900 -12.19942 11.32234 
1 1 1   -5   -4   15 o   66.348   5.6060  356.835   58.771  325.502   81.168  391.366   85.209   62.725   8.3181   68.988   7.8854 -6.262711 11.46167 
1 1 1   -5   -4   16 o   51.445   9.1745  223.884   72.521   0.0000   0.0000  223.884   72.521  ?   ?    51.445   9.1745 0.000000 9.174495 
1 1 1   -5   -4   17 o   63.968   6.1542  335.084   62.017  334.770   86.273  335.420   89.210   63.096   8.8130   63.040   9.1386 0.5598068E-01 12.69579 
1 1 1   -5   -4   18 o   82.369   6.4794  556.478   84.440  632.875  133.528  505.569  109.002   86.376   9.8692   77.505   8.9840 8.870949 13.34589 
1 1 1   -5   -4   19 o  135.301   8.3537  1526.71  179.399  1633.20  279.300  1451.91  234.068  135.827   13.053  129.493   11.451 6.334167 17.36342 
1 1 1   -5   -4   20 o   34.356   10.483  102.593   62.683  102.593   62.683   0.0000   0.0000   34.356   10.483  ?   ?  0.000000 10.48255 
1 1 1   -5   -4   21 f   53.267   7.4396  239.112   61.483  236.241   84.034  242.419   90.193   51.641   10.558   52.034   11.199 -0.3925591 15.39146 
1 1 1   -5   -4   22 o   33.664   12.176   94.057   83.995   0.0000   0.0000   94.057   83.995  ?   ?    33.664   12.176 0.000000 12.17632 
1 1 1   -5   -4   23 o   40.993   9.6364  153.193   61.945  155.597   82.873  150.150   93.247   40.305   11.999   39.445   12.884 0.8599968 17.60579 
1 1 1   -5   -4   24 o  124.188   8.9873  1391.78  176.819  1629.95  301.220  1266.56  218.408  120.525   16.069  112.947   12.323 7.577988 20.25069 
1 1 1   -5   -3    1 o  205.021   16.308  3481.02  528.883  3481.02  528.883   0.0000   0.0000  205.021   16.308  ?   ?  0.000000 16.30791 
1 1 1   -5   -3    2 o  160.323   13.345  2107.96  338.145  2107.96  338.145   0.0000   0.0000  160.323   13.345  ?   ?  0.000000 13.34457 
1 1 1   -5   -3    3 o  310.831   13.266  7869.27  657.698  8186.33  1232.48  7743.04  777.683  307.868   25.323  306.527   15.961 1.341400 29.93367 
1 1 1   -5   -3    5 o   41.588   7.0818  142.472   45.292   0.0000   0.0000  142.472   45.292  ?   ?    41.588   7.0818 0.000000 7.081754 
1 1 1   -5   -3    6 o   52.293   6.9643  222.841   56.644   0.0000   0.0000  222.841   56.644  ?   ?    52.293   6.9643 0.000000 6.964321 
1 1 1   -5   -3    7 f  168.185   6.5513  2263.16  175.743  2318.06  258.120  2215.72  239.951  169.638   9.5788  165.920   9.1016 3.717972 13.21339 
1 1 1   -5   -3    8 o  200.468   7.5561  3217.44  241.606  3083.67  312.979  3414.71  380.077  195.712   10.060  205.659   11.634 -9.947266 15.38059 
1 1 1   -5   -3    9 o  282.894   21.487  6621.41  962.284   0.0000   0.0000  6621.41  962.284  ?   ?   282.894   21.487 0.000000 21.48671 
1 1 1   -5   -3   10 o  301.750   12.536  7351.71  603.331  6669.38  803.237  8235.04  913.915  285.147   17.749  316.757   18.165 -31.61011 25.39641 
1 1 1   -5   -3   11 o  114.509   5.9735  1052.09  108.725  996.667  166.281  1093.49  143.699  110.921   9.4899  116.505   7.7776 -5.583748 12.26987 
1 1 1   -5   -3   12 o  352.944   14.935 10195.05  840.768  9543.94  1240.08 10748.99  1143.80  334.690   23.376  358.233   20.099 -23.54269 30.82894 
1 1 1   -5   -3   13 o  156.930   7.3457  1979.95  183.867  1873.83  280.221  2060.18  243.652  151.310   11.702  159.339   9.6323 -8.028854 15.15632 
1 1 1   -5   -3   14 o  100.869   9.6445  834.078  153.277  834.078  153.277   0.0000   0.0000  100.869   9.6445  ?   ?  0.000000 9.644460 
1 1 1   -5   -3   15 o  115.255   7.2454  1079.21  132.517  1060.08  182.151  1100.72  193.145  113.215   10.196  115.205   10.631 -1.990341 14.73034 
1 1 1   -5   -3   16 o   57.637   5.9579  271.174   53.981  279.896   76.444  262.499   76.238   57.894   8.5344   55.941   8.8378 1.952389 12.28587 
1 1 1   -5   -3   17 o   24.064   8.0630   45.123   36.450   21.795   48.820   74.506   54.791   22.394   8.9790   30.272   9.8755 -7.878077 13.34721 
1 1 1   -5   -3   18 o   86.533   6.5968  614.231   90.365  775.303  159.381  537.924  109.701   95.278   10.671   80.111   8.7264 15.16693 13.78464 
1 1 1   -5   -3   19 o   24.341   8.5693   44.354   41.316   27.477   55.253   65.759   62.225   23.939   9.5686   29.425   10.499 -5.486174 14.20554 
1 1 1   -5   -3   20 o   73.925   6.7111  452.270   78.269  534.184  122.962  396.472  101.484   78.742   10.017   67.883   9.6440 10.85943 13.90500 
1 1 1   -5   -3   21 o   46.478   8.1510  184.829   58.223  254.532   87.171  128.689   78.232   53.673   10.559   38.073   11.727 15.59983 15.77998 
1 1 1   -5   -3   22 o   63.122   7.4107  336.740   73.192  398.342  108.294  284.936   99.309   66.976   10.481   55.856   11.529 11.12002 15.58083 
1 1 1   -5   -3   23 o   24.751   9.6938   39.114   55.649   62.117   73.140   7.4904   85.757   29.026   11.184   25.590   11.160 3.435143 15.79961 
1 1 1   -5   -3   24 o   53.338   9.4850  263.047   77.736  351.516  113.307  184.375  106.849   59.112   12.413   41.446   13.804 17.66514 18.56401 
1 1 1   -5   -2    2 o  201.389   11.019  3294.01  352.608  3515.97  560.376  3148.52  453.682  205.451   17.260  195.525   14.654 9.926468 22.64183 
1 1 1   -5   -2    3 o   37.719   6.2824  117.052   36.467   82.758   66.640  131.712   43.570   32.807   10.900   39.926   7.1020 -7.118996 13.00977 
1 1 1   -5   -2    4 o  194.848   7.3521  3048.01  228.494  3074.77  327.923  3022.75  318.559  194.731   10.598  193.137   10.379 1.593597 14.83347 
1 1 1   -5   -2    5 o  125.041   5.2712  1250.88  105.130  1278.86  154.489  1226.75  143.474  125.970   7.7262  123.435   7.3200 2.535561 10.64314 
1 1 1   -5   -2    6 o  126.900   10.752  1308.02  215.582  1308.02  215.582   0.0000   0.0000  126.900   10.752  ?   ?  0.000000 10.75190 
1 1 1   -5   -2    7 o  193.705   10.520  3028.36  323.818  3270.47  522.088  2877.00  412.815  199.624   16.546  187.960   13.868 11.66351 21.58903 
1 1 1   -5   -2    8 o  138.381   6.2713  1531.42  138.422  1325.09  161.981  2090.01  266.522  128.372   7.9501  160.937   10.439 -32.56519 13.12166 
1 1 1   -5   -2    9 o  169.058   7.5824  2288.27  204.461  2107.96  297.209  2450.27  281.716  161.431   11.620  174.378   10.173 -12.94685 15.44416 
1 1 1   -5   -2   11 o  133.920   7.8471  1443.19  166.887  1414.52  227.965  1476.30  244.982  132.024   10.924  134.770   11.507 -2.746170 15.86605 
1 1 1   -5   -2   12 o  156.473   8.8603  1976.09  220.227  1946.18  302.960  2009.59  320.692  154.404   12.406  156.757   12.942 -2.352936 17.92776 
1 1 1   -5   -2   13 o  176.186   9.7794  2517.28  273.742  2661.57  426.322  2416.06  357.076  179.195   15.055  171.451   13.158 7.743988 19.99465 
1 1 1   -5   -2   14 o   21.744   7.5800   34.060   32.285   26.705   45.752   41.354   45.565   22.735   8.8213   24.761   8.9664 -2.026386 12.57818 
1 1 1   -5   -2   15 o  206.995   11.218  3545.25  368.985  4471.18  764.418  3263.96  421.319  221.875   21.885  197.012   13.489 24.86314 25.70815 
1 1 1   -5   -2   16 o   73.134   6.1111  435.257   70.634  521.665  115.044  382.977   89.486   79.151   9.2891   67.940   8.4395 11.21045 12.55045 
1 1 1   -5   -2   17 o   79.912   9.2961  535.566  116.276   0.0000   0.0000  535.566  116.276  ?   ?    79.912   9.2961 0.000000 9.296088 
1 1 1   -5   -2   18 o   24.604   8.2696   47.422   38.343   71.222   53.642   22.559   54.827   29.622   9.7767   23.394   9.4675 6.228508 13.60943 
1 1 1   -5   -2   19 o   69.711   6.6635  401.032   73.189  512.804  120.014  334.851   92.349   77.437   9.9465   62.531   9.5630 14.90602 13.79796 
1 1 1   -5   -2   20 o   29.684   8.8783   75.199   45.295   70.702   61.674   80.465   66.739   29.913   10.474   31.533   10.903 -1.619761 15.11898 
1 1 1   -5   -2   21 o   46.824   8.2472  187.771   59.345  279.652   90.956  119.665   78.309   56.356   10.505   36.936   11.784 19.42006 15.78714 
1 1 1   -5   -2   22 o   35.869   9.5717  114.639   55.779   96.740   73.053  139.663   86.378   33.522   11.414   39.054   12.368 -5.531448 16.82974 
1 1 1   -5   -2   23 o   62.457   12.427  372.328  119.442   0.0000   0.0000  372.328  119.442  ?   ?    62.457   12.427 0.000000 12.42682 
1 1 1   -5   -2   24 o   24.856   10.180   36.081   64.298   3.2388   82.550   86.741  102.524   24.242   10.746   32.197   12.976 -7.954947 16.84765 
1 1 1   -5   -1    1 o  192.507   10.556  3003.86  322.886  2925.78  434.103  3100.56  483.070  188.627   14.541  193.704   15.772 -5.076813 21.45217 
1 1 1   -5   -1    2 o  154.728   8.8330  1933.64  217.090  1991.71  323.438  1886.03  292.858  155.876   13.131  151.944   12.186 3.932022 17.91480 
1 1 1   -5   -1    3 o  164.846   9.2061  2197.10  241.092   0.0000   0.0000  2197.10  241.092  ?   ?   164.846   9.2061 0.000000 9.206085 
1 1 1   -5   -1    4 o  181.967   9.8612  2680.74  285.143   0.0000   0.0000  2680.74  285.143  ?   ?   181.967   9.8612 0.000000 9.861157 
1 1 1   -5   -1    5 f  273.378   10.053  6033.20  438.372  6034.46  621.242  6031.95  618.671  271.331   14.406  271.304   14.348 0.2691650E-01 20.33224 
1 1 1   -5   -1    6 f  129.836   6.0994  1349.73  126.312  1171.45  159.654  1648.06  206.526  120.465   8.3608  142.839   9.1124 -22.37354 12.36682 
1 1 1   -5   -1    7 o  360.253   14.962 10551.31  859.760  9739.04  1200.78 11405.78  1231.57  341.627   22.156  370.682   20.916 -29.05573 30.46888 
1 1 1   -5   -1    8 o  133.630   7.8063  1435.21  165.661  1319.41  196.786  1716.93  306.928  127.824   9.7249  145.191   13.405 -17.36739 16.56088 
1 1 1   -5   -1    9 o  367.729   19.109 11079.43  1116.97 11933.99  1825.73 10568.25  1412.06  373.865   30.893  355.751   25.045 18.11401 39.76995 
1 1 1   -5   -1   10 o  126.543   7.5181  1286.95  151.062  1403.14  242.953  1213.72  192.879  131.463   11.709  122.514   9.9565 8.948845 15.36986 
1 1 1   -5   -1   11 o   95.292   9.1058  736.119  136.717   0.0000   0.0000  736.119  136.717  ?   ?    95.292   9.1058 0.000000 9.105827 
1 1 1   -5   -1   12 o  115.858   7.1463  1080.66  131.417  1160.88  205.466  1025.12  170.958  119.377   10.911  112.393   9.6294 6.984322 14.55283 
1 1 1   -5   -1   13 o   67.919   5.9233  372.528   63.527  411.349   96.482  342.818   84.405   70.916   8.7130   64.715   8.3735 6.201111 12.08436 
1 1 1   -5   -1   14 o  137.385   8.0475  1529.68  175.578  2143.73  395.285  1378.75  195.972  159.404   15.753  129.989   9.5181 29.41507 18.40528 
1 1 1   -5   -1   15 o   63.288   8.4695  331.193   83.351  331.193   83.351   0.0000   0.0000   63.288   8.4695  ?   ?  0.000000 8.469493 
1 1 1   -5   -1   16 o  138.538   8.2337  1573.94  181.123  1884.40  332.521  1442.97  215.974  147.727   14.291  131.568   10.376 16.15829 17.66022 
1 1 1   -5   -1   17 o   72.395   9.2198  440.371  104.047   0.0000   0.0000  440.371  104.047  ?   ?    72.395   9.2198 0.000000 9.219849 
1 1 1   -5   -1   18 o  112.288   7.3863  1038.60  131.551  1338.92  253.204  927.567  153.962  123.634   13.037  105.127   9.2770 18.50726 16.00044 
1 1 1   -5   -1   19 o   62.549   6.6565  323.530   65.390  356.556   95.209  294.041   89.965   64.566   9.5316   58.317   10.034 6.249435 13.83933 
1 1 1   -5   -1   20 o   71.220   7.1198  421.924   79.796  689.294  155.092  325.665   93.058   88.799   11.199   61.325   9.8469 27.47323 14.91245 
1 1 1   -5   -1   21 o   24.454   10.135   20.250   64.738   20.250   64.738   0.0000   0.0000   24.454   10.135  ?   ?  0.000000 10.13485 
1 1 1   -5   -1   22 o   75.129   7.5729  477.057   89.509  593.204  140.065  396.878  116.373   81.425   11.072   66.159   11.442 15.26567 15.92185 
1 1 1   -5   -1   23 o   69.440   12.736  462.727  135.863   0.0000   0.0000  462.727  135.863  ?   ?    69.440   12.736 0.000000 12.73602 
1 1 1   -5   -1   24 o   21.677   9.5986  -1.5784   65.692 -30.9650   86.630   38.184  100.770   22.586   10.403   28.334   12.228 -5.748804 16.05418 
1 1 1   -5    0    1 o   54.270   5.6540  238.307   48.223  254.776   72.669  225.348   64.462   55.671   8.4491   52.377   7.9672 3.293934 11.61311 
1 1 1   -5    0    2 o  218.286   11.722  3873.91  406.635  3672.06  511.881  4219.17  669.466  211.091   15.307  224.520   18.869 -13.42871 24.29717 
1 1 1   -5    0    3 o  256.625   10.727  5328.37  439.086  6927.89  1187.62  5075.10  472.570  281.348   26.788  250.059   11.848 31.28889 29.29140 
1 1 1   -5    0    4 f   98.026   6.4122  773.607   99.705  679.376  111.626  1145.44  221.737   91.632   7.7092  118.206   11.924 -26.57445 14.19867 
1 1 1   -5    0    5 o  152.866   12.379  1910.41  299.240  1910.41  299.240   0.0000   0.0000  152.866   12.379  ?   ?  0.000000 12.37899 
1 1 1   -5    0    6 o  118.377   5.7753  1121.58  109.046  1072.27  173.590  1153.72  140.149  115.005   9.5497  119.703   7.3763 -4.697914 12.06671 
1 1 1   -5    0    7 o   79.170   5.6661  503.816   71.078  509.146  101.765  498.740   99.317   79.259   8.1668   78.455   8.0508 0.8041611 11.46782 
1 1 1   -5    0    8 o  121.161   7.2447  1179.34  139.365  1608.81  298.142  1059.26  157.648  140.494   13.470  114.612   8.6883 25.88190 16.02863 
1 1 1   -5    0    9 o  250.997   12.900  5094.39  514.690  6479.15  1098.07  4704.50  582.661  278.159   25.017  240.506   15.268 37.65266 29.30824 
1 1 1   -5    0   10 o   61.223   5.5832  302.112   53.922  367.856   87.549  261.930   68.444   67.230   8.3437   56.656   7.7792 10.57374 11.40761 
1 1 1   -5    0   11 o  187.378   14.739  2872.94  436.949   0.0000   0.0000  2872.94  436.949  ?   ?   187.378   14.739 0.000000 14.73894 
1 1 1   -5    0   12 o  155.280   8.6626  1945.54  213.696  2711.16  490.887  1766.52  237.368  180.553   17.256  147.617   10.143 32.93652 20.01583 
1 1 1   -5    0   13 o   29.833   7.3715   74.374   34.873   89.830   49.493   59.133   49.146   32.870   9.1195   27.906   9.3625 4.963936 13.06987 
1 1 1   -5    0   14 o  148.671   8.5499  1795.15  201.893  2212.83  389.157  1641.33  236.160  162.100   15.230  141.470   10.542 20.63029 18.52227 
1 1 1   -5    0   15 o   33.052   9.2414   91.862   50.619   91.862   50.619   0.0000   0.0000   33.052   9.2414  ?   ?  0.000000 9.241413 
1 1 1   -5    0   16 o   93.437   6.6881  711.556   99.017  870.661  171.838  632.469  121.152  101.780   10.748   87.366   8.8145 14.41357 13.89984 
1 1 1   -5    0   17 o   44.007   7.2674  162.130   49.230  188.196   68.607  134.461   70.684   46.826   9.5104   39.342   10.892 7.483799 14.46003 
1 1 1   -5    0   18 o   56.309   6.8100  262.594   59.920  341.517   92.002  204.455   78.965   63.378   9.3848   48.383   10.531 14.99508 14.10614 
1 1 1   -5    0   19 o   78.360   6.9090  507.386   85.469  617.917  137.195  437.281  109.262   84.807   10.358   71.428   9.8526 13.37875 14.29524 
1 1 1   -5    0   20 o   57.039   7.4280  273.026   65.975  303.227   91.435  240.224   95.291   59.018   10.075   51.623   11.827 7.394718 15.53609 
1 1 1   -5    0   21 o  110.484   11.218  1068.21  194.943  1068.21  194.943   0.0000   0.0000  110.484   11.218  ?   ?  0.000000 11.21775 
1 1 1   -5    0   22 o   77.929   7.7298  515.373   94.813  605.235  142.703  444.354  126.862   81.960   11.210   69.614   11.850 12.34641 16.31199 
1 1 1   -5    0   23 o   47.452   14.563  232.908  120.770   0.0000   0.0000  232.908  120.770  ?   ?    47.452   14.563 0.000000 14.56300 
1 1 1   -5    0   24 o   94.690   8.7387  809.915  130.494  1347.05  284.991  667.425  146.786  106.238   17.423   82.646   11.442 23.59146 20.84389 
1 1 1   -5    1    1 o   86.519   6.0344  602.496   82.753  545.809  103.159  704.821  138.598   82.032   7.9854   93.039   9.4716 -11.00696 12.38862 
1 1 1   -5    1    2 o  171.849   13.712  2424.19  372.718  2424.19  372.718   0.0000   0.0000  171.849   13.712  ?   ?  0.000000 13.71191 
1 1 1   -5    1    5 o  178.773   14.162  2624.99  400.520   0.0000   0.0000  2624.99  400.520  ?   ?   178.773   14.162 0.000000 14.16196 
1 1 1   -5    1    6 o  182.770   9.8039  2697.78  284.763  3476.14  603.233  2474.59  323.020  204.379   18.712  174.563   11.669 29.81618 22.05247 
1 1 1   -5    1    7 o  310.645   15.986  7878.55  789.384  9397.61  1532.85  7330.30  920.882  330.616   29.374  297.940   19.485 32.67648 35.24893 
1 1 1   -5    1    8 o  300.412   15.493  7337.44  739.846  8519.63  1374.01  6854.73  877.996  317.566   27.394  288.875   19.164 28.69080 33.43222 
1 1 1   -5    1    9 o  287.711   21.880  6857.98  996.575  6857.98  996.575   0.0000   0.0000  287.711   21.880  ?   ?  0.000000 21.88034 
1 1 1   -5    1   10 o   21.832   7.0157   37.118   27.717   34.818   36.966   40.070   41.888   22.629   8.0907   24.177   8.6159 -1.548113 11.81916 
1 1 1   -5    1   11 o  128.712   7.6817  1333.51  156.985  1455.98  252.152  1255.99  200.607  133.673   11.952  124.458   10.195 9.214775 15.70981 
1 1 1   -5    1   12 o   82.629   6.1400  550.015   80.344  560.442  114.423  539.875  112.840   82.986   8.7778   81.422   8.8302 1.563660 12.45079 
1 1 1   -5    1   13 o   61.813   5.9633  309.241   58.065  283.229   74.959  348.264   91.812   58.724   8.2287   65.049   9.0979 -6.324306 12.26717 
1 1 1   -5    1   14 o  122.427   7.5807  1215.27  147.303  1409.64  252.802  1115.36  181.252  130.219   12.318  116.607   9.8371 13.61240 15.76362 
1 1 1   -5    1   15 o   78.127   8.7295  503.943  106.923  503.943  106.923   0.0000   0.0000   78.127   8.7295  ?   ?  0.000000 8.729462 
1 1 1   -5    1   16 o  193.006   10.874  3120.58  333.380  3641.98  607.311  2895.70  398.847  198.624   19.418  183.309   13.741 15.31512 23.78822 
1 1 1   -5    1   17 o  149.901   8.9657  1868.18  213.382  2129.91  365.087  1732.38  262.975  154.669   14.987  142.329   11.687 12.34000 19.00500 
1 1 1   -5    1   18 o  117.528   7.8253  1142.90  145.855  1399.89  260.171  1025.12  176.136  126.204   13.116  109.929   10.160 16.27415 16.59125 
1 1 1   -5    1   19 o   86.975   7.1410  626.120   98.191  713.601  149.524  559.792  130.199   91.063   10.486   80.611   10.366 10.45127 14.74502 
1 1 1   -5    1   20 o   27.227   9.7666   55.726   53.909   67.848   66.079   31.599   93.221   29.877   10.801   29.126   12.124 0.7502842 16.23724 
1 1 1   -5    1   21 o   58.175   10.862  300.301   97.084  300.301   97.084   0.0000   0.0000   58.175   10.862  ?   ?  0.000000 10.86229 
1 1 1   -5    1   22 o   61.385   9.0864  330.009   86.278  411.349  117.760  235.753  126.767   67.047   11.421   48.414   14.930 18.63301 18.79786 
1 1 1   -5    1   23 o   48.617   15.454  254.695  134.772   0.0000   0.0000  254.695  134.772  ?   ?    48.617   15.454 0.000000 15.45428 
1 1 1   -5    1   24 o   83.668   9.1502  642.403  120.120  1436.47  313.545  505.812  130.042  105.082   19.423   71.185   11.871 33.89660 22.76319 
1 1 1   -5    2    1 o  185.648   14.650  2839.61  430.291   0.0000   0.0000  2839.61  430.291  ?   ?   185.648   14.650 0.000000 14.65040 
1 1 1   -5    2    2 o  216.426   16.907  3895.62  578.987  3895.62  578.987   0.0000   0.0000  216.426   16.907  ?   ?  0.000000 16.90652 
1 1 1   -5    2    3 o  177.023   14.098  2578.65  394.758  2578.65  394.758   0.0000   0.0000  177.023   14.098  ?   ?  0.000000 14.09772 
1 1 1   -5    2    4 o  117.341   10.135  1120.23  187.828  1120.23  187.828   0.0000   0.0000  117.341   10.135  ?   ?  0.000000 10.13506 
1 1 1   -5    2    5 f  104.587   9.6078  888.546  158.484   0.0000   0.0000  888.546  158.484  ?   ?   104.587   9.6078 0.000000 9.607772 
1 1 1   -5    2    6 o  293.930   15.305  7057.57  715.049  6619.79  861.059  8030.24  1283.46  282.720   19.209  306.557   26.509 -23.83682 32.73713 
1 1 1   -5    2    7 o  276.646   14.188  6212.94  623.952  5754.00  712.532  7722.14  1292.12  265.213   16.932  301.786   27.134 -36.57306 31.98330 
1 1 1   -5    2    8 o  272.019   14.048  5996.92  607.430  5572.72  707.438  7187.22  1185.02  261.196   17.075  292.650   25.646 -31.45380 30.80987 
1 1 1   -5    2    9 o  237.018   12.616  4544.51  475.223  4502.07  658.345  4590.68  686.684  234.297   17.748  236.378   18.357 -2.081207 25.53395 
1 1 1   -5    2   10 o   48.486   6.2675  191.229   47.336  168.198   56.331  246.565   87.318   45.116   8.1269   54.457   10.433 -9.340450 13.22437 
1 1 1   -5    2   11 o  220.370   17.268  4016.75  602.099   0.0000   0.0000  4016.75  602.099  ?   ?   220.370   17.268 0.000000 17.26782 
1 1 1   -5    2   12 o  230.352   12.286  4329.39  449.787  4045.20  539.340  4978.46  815.086  221.231   15.380  241.753   21.358 -20.52196 26.31910 
1 1 1   -5    2   13 o   73.477   6.3830  436.902   74.064  405.252   90.906  499.390  127.732   70.393   8.2532   77.686   10.584 -7.293045 13.42137 
1 1 1   -5    2   14 o   63.974   6.4797  333.131   65.206  308.105   79.680  383.871  113.456   61.071   8.4025   67.592   10.894 -6.521297 13.75780 
1 1 1   -5    2   15 o   45.359   8.9398  173.970   62.378  173.970   62.378   0.0000   0.0000   45.359   8.9398  ?   ?  0.000000 8.939784 
1 1 1   -5    2   16 o  111.021   7.5689  1011.59  133.231  1020.24  181.779  1001.54  195.841  110.099   10.478  108.513   11.490 1.586754 15.54980 
1 1 1   -5    2   17 o   29.925   12.158   40.257   90.790   0.0000   0.0000   40.257   90.790  ?   ?    29.925   12.158 0.000000 12.15763 
1 1 1   -5    2   18 o  119.076   8.0449  1176.71  151.900  1164.95  202.728  1191.77  229.368  116.512   11.041  116.713   12.516 -0.2003784 16.68993 
1 1 1   -5    2   19 o   96.089   7.5737  767.472  115.136  766.767  150.262  768.474  179.185   94.580   10.118   93.151   12.366 1.429047 15.97728 
1 1 1   -5    2   20 o  136.294   9.1045  1570.87  196.785  1825.87  325.702  1424.27  246.956  140.833   14.717  126.770   12.371 14.06326 19.22561 
1 1 1   -5    2   21 o   26.619   10.460   42.166   64.977   44.240   73.472   34.721  139.206   27.805   11.060   33.575   14.430 -5.770250 18.18087 
1 1 1   -5    2   22 f   93.278   9.1569  759.799  134.480  999.919  211.291  596.293  174.355  102.617   13.216   77.653   14.613 24.96440 19.70321 
1 1 1   -5    2   23 o   48.142   16.230  265.507  147.701   0.0000   0.0000  265.507  147.701  ?   ?    48.142   16.230 0.000000 16.23034 
1 1 1   -5    3    1 o   37.457   4.2630  113.607   25.016  118.455   32.440  106.495   39.292   38.075   5.5011   35.800   7.1315 2.274632 9.006633 
1 1 1   -5    3    2 o  122.921   5.8590  1210.38  114.873  1139.35  126.052  1558.41  279.016  118.998   6.6680  137.758   12.847 -18.76016 14.47396 
1 1 1   -5    3    3 o  178.447   7.9437  2559.74  226.097  2616.09  288.300  2469.72  364.407  179.691   10.100  173.589   13.262 6.101578 16.66966 
1 1 1   -5    3    4 o  123.027   5.9826  1212.01  117.396  1180.84  137.690  1295.02  224.664  121.120   7.1590  126.033   11.296 -4.912315 13.37332 
1 1 1   -5    3    5 o  258.538   13.742  5443.09  564.668  5522.31  820.839  5371.92  778.005  257.409   20.153  254.300   19.326 3.109711 27.92196 
1 1 1   -5    3    6 o  120.922   7.4761  1175.83  143.487  1202.34  206.583  1151.13  199.446  121.756   10.748  119.141   10.606 2.614731 15.09997 
1 1 1   -5    3    7 o  459.855   24.147 17600.25  1764.94 16933.58  2278.59 18600.11  2790.51  443.710   32.420  458.414   38.522 -14.70419 50.34879 
1 1 1   -5    3    8 o  176.175   13.905  2524.19  387.551  2524.19  387.551   0.0000   0.0000  176.175   13.905  ?   ?  0.000000 13.90468 
1 1 1   -5    3    9 o  364.365   17.984 10862.05  1045.20 10056.09  1139.30 15145.11  2626.40  348.690   20.576  408.078   40.901 -59.38797 45.78526 
1 1 1   -5    3   10 o  109.017   7.1223  956.459  123.165  855.215  137.397  1370.62  277.892  102.861   8.4492  129.249   13.688 -26.38762 16.08577 
1 1 1   -5    3   11 o  298.473   23.500  7609.95  1109.73   0.0000   0.0000  7609.95  1109.73  ?   ?   298.473   23.500 0.000000 23.50028 
1 1 1   -5    3   12 o   52.036   7.0205  221.417   56.782  190.228   63.242  351.110  128.961   47.864   8.5999   64.438   12.996 -16.57389 15.58371 
1 1 1   -5    3   13 o  163.424   9.2822  2175.26  240.955  1996.59  275.683  2753.44  495.921  155.819   11.166  179.376   17.558 -23.55640 20.80836 
1 1 1   -5    3   14 o  119.740   7.7595  1167.99  147.400  1100.72  180.940  1300.71  254.149  115.457   9.9217  124.111   13.033 -8.654175 16.37987 
1 1 1   -5    3   15 o   90.592   7.3301  671.914  105.009  667.750  131.859  679.132  173.622   89.588   9.3662   88.929   12.592 0.6581039 15.69367 
1 1 1   -5    3   16 o   86.920   7.4137  622.095  101.800  611.007  124.541  644.419  176.715   85.382   9.2951   85.619   13.378 -0.2373047 16.28996 
1 1 1   -5    3   17 o   49.425   15.534  223.071  136.491   0.0000   0.0000  223.071  136.491  ?   ?    49.425   15.534 0.000000 15.53399 
1 1 1   -5    3   18 o   51.697   8.7493  228.110   69.571  218.763   78.079  264.125  153.261   50.091   10.121   52.789   16.439 -2.697346 19.30508 
1 1 1   -5    3   19 o   97.879   8.1252  802.241  125.704  796.765  155.803  812.454  212.765   96.177   10.318   93.764   14.711 2.412971 17.96815 
1 1 1   -5    3   20 o   26.342   10.346   40.048   63.551   24.421   69.664  117.551  155.140   25.548   10.545   40.379   16.068 -14.83116 19.21901 
1 1 1   -5    3   21 o   63.123   9.8254  350.789   95.707  384.278  113.038  265.995  179.870   65.200   11.278   50.554   17.871 14.64657 21.13193 
1 1 1   -5    3   22 o   29.371   11.458   62.080   77.513   67.970   88.313   42.322  161.754   30.779   12.162   34.365   15.147 -3.585794 19.42557 
1 1 1   -5    3   23 o   19.675   9.1801 -44.1495   70.850 -45.6873   91.271 -41.8177  112.386   22.430   10.450   25.013   11.634 -2.582275 15.63832 
1 1 1   -5    4    1 o  153.226   5.9700  1880.78  145.907  1805.25  190.694  1987.45  226.611  149.641   8.0187  156.795   9.1003 -7.153244 12.12908 
1 1 1   -5    4    3 o  154.070   7.0415  1903.39  173.042  1865.45  204.758  1998.21  323.685  152.113   8.4730  156.307   13.104 -4.194748 15.60468 
1 1 1   -5    4    4 o  120.992   5.9977  1171.48  115.747  1110.74  129.067  1421.02  261.615  117.547   6.9143  131.923   12.586 -14.37565 14.35989 
1 1 1   -5    4    5 o  376.005   19.627 11657.25  1173.01 11031.62  1449.49 12844.48  1996.77  361.885   25.270  383.676   32.948 -21.79105 41.52305 
1 1 1   -5    4    6 o  141.585   8.4392  1612.53  189.718  1597.43  262.132  1629.14  274.930  140.341   11.820  141.642   12.291 -1.300629 17.05264 
1 1 1   -5    4    7 o  295.820   22.545  7266.89  1055.76  7266.89  1055.76   0.0000   0.0000  295.820   22.545  ?   ?  0.000000 22.54511 
1 1 1   -5    4    8 o  195.982   10.797  3099.97  336.211  3119.26  477.808  3081.05  473.173  195.389   15.458  194.199   15.402 1.190399 21.82137 
1 1 1   -5    4    9 o  132.525   8.0849  1414.20  170.082  1290.14  197.655  1768.15  333.853  126.247   9.8949  146.835   14.441 -20.58897 17.50619 
1 1 1   -5    4   10 o  204.816   16.495  3466.39  534.312   0.0000   0.0000  3466.39  534.312  ?   ?   204.816   16.495 0.000000 16.49534 
1 1 1   -5    4   11 o  179.941   9.9439  2625.48  284.293  2415.25  325.473  3302.17  583.931  171.934   11.942  197.955   18.716 -26.02098 22.20145 
1 1 1   -5    4   12 o   78.138   7.1454  495.478   88.069  481.343  105.725  527.518  159.178   76.662   8.8061   79.150   13.064 -2.487953 15.75515 
1 1 1   -5    4   13 o  137.978   8.4251  1551.26  184.530  1431.59  215.702  1877.90  356.358  131.818   10.342  148.449   15.268 -16.63145 18.44093 
1 1 1   -5    4   14 f   67.640   8.5629  379.319   90.314  379.319   90.314   0.0000   0.0000   67.640   8.5629  ?   ?  0.000000 8.562860 
1 1 1   -5    4   15 o   80.929   7.3505  538.446   93.848  492.074  105.306  717.421  206.880   76.858   8.7458   89.770   14.976 -12.91203 17.34274 
1 1 1   -5    4   16 o  111.039   7.8727  1018.59  138.529  942.200  160.094  1246.24  276.359  105.897   9.5820  117.839   15.047 -11.94218 17.83884 
1 1 1   -5    4   17 f   66.127   8.4306  367.540   86.897  368.181   98.344  365.255  185.590   65.670   9.6790   61.331   17.876 4.339062 20.32795 
1 1 1   -5    4   18 f   81.831   8.0539  560.432  103.759  532.965  117.290  659.296  222.522   79.075   9.4890   82.364   17.479 -3.289108 19.88875 
1 1 1   -5    4   19 o  117.561   8.8587  1166.32  164.891  1131.61  200.469  1238.92  289.927  113.983   11.170  114.125   16.398 -0.1417923 19.84120 
1 1 1   -5    4   20 o   97.769   10.877  836.517  166.745  836.517  166.745   0.0000   0.0000   97.769   10.877  ?   ?  0.000000 10.87703 
1 1 1   -5    4   21 o   34.994   11.923  109.376   79.718  112.349   88.237   96.171  185.956   35.582   12.524   39.085   16.735 -3.502880 20.90187 
1 1 1   -5    4   22 o   56.772   18.796  396.309  198.206   0.0000   0.0000  396.309  198.206  ?   ?    56.772   18.796 0.000000 18.79564 
1 1 1   -5    5    1 o  242.017   12.792  4763.09  492.029  4466.30  598.280  5383.30  864.872  232.979   16.201  252.939   21.646 -19.96030 27.03699 
1 1 1   -5    5    2 o   54.115   7.4409  239.124   62.527  117.064   78.635  448.988  103.109   38.093   11.761   74.233   8.8848 -36.14038 14.73995 
1 1 1   -5    5    3 o   47.820   7.9915  188.265   58.803  166.816   89.281  204.699   78.147   44.725   12.184   49.545   10.228 -4.819965 15.90823 
1 1 1   -5    5    4 o   44.803   12.881  165.840   96.957  165.840   96.957   0.0000   0.0000   44.803   12.881  ?   ?  0.000000 12.88078 
1 1 1   -5    5    5 o  174.836   14.184  2488.42  392.130  2488.42  392.130   0.0000   0.0000  174.836   14.184  ?   ?  0.000000 14.18380 
1 1 1   -5    5    6 o   97.186   7.5919  760.940  116.751  741.728  155.798  785.546  176.323   95.518   10.394   98.133   11.482 -2.615311 15.48771 
1 1 1   -5    5    7 o  408.849   21.486 13846.44  1396.27 13275.34  1788.16 14738.64  2235.01  394.716   28.596  410.173   34.482 -15.45694 44.79692 
1 1 1   -5    5    8 o  273.189   14.609  6083.76  634.282  6379.16  978.179  5869.44  833.185  275.793   22.431  265.937   19.784 9.855957 29.90911 
1 1 1   -5    5    9 o  118.648   12.840  1155.19  239.117   0.0000   0.0000  1155.19  239.117  ?   ?   118.648   12.840 0.000000 12.84012 
1 1 1   -5    5   10 o  140.061   8.9012  1587.29  197.821  1705.55  298.071  1494.19  264.458  144.032   13.118  134.952   12.426 9.079971 18.06901 
1 1 1   -5    5   11 o  116.791   8.0617  1104.90  149.258  1041.38  184.099  1226.73  254.970  112.800   10.348  121.523   13.376 -8.723160 16.91101 
1 1 1   -5    5   12 o  114.477   8.0374  1065.81  145.827  1031.62  184.043  1123.49  239.037  111.877   10.434  115.716   13.187 -3.839111 16.81538 
1 1 1   -5    5   13 o  101.382   7.7048  839.285  123.659  807.252  151.201  903.992  214.896   98.739   9.7269  102.927   13.408 -4.188034 16.56474 
1 1 1   -5    5   14 o   34.127   10.087   98.426   58.730  107.796   64.250   50.825  144.815   35.649   10.554   36.581   15.159 -0.9317360 18.47131 
1 1 1   -5    5   15 o  131.021   8.4525  1421.00  175.699  1296.64  197.479  1893.34  384.865  124.196   10.055  143.751   17.122 -19.55462 19.85650 
1 1 1   -5    5   16 o  122.667   14.713  1351.11  282.121   0.0000   0.0000  1351.11  282.121  ?   ?   122.667   14.713 0.000000 14.71272 
1 1 1   -5    5   17 o   50.399   9.3840  219.083   72.661  208.032   77.556  298.431  207.814   48.744   10.298   55.319   19.234 -6.574280 21.81725 
1 1 1   -5    5   18 o   65.383   8.7515  363.533   88.978  336.151   96.711  514.511  227.092   62.215   10.091   70.414   19.534 -8.198856 21.98676 
1 1 1   -5    5   19 o   76.837   8.9331  502.309  107.437  500.041  122.634  509.796  222.819   75.842   10.412   69.947   19.329 5.894402 21.95499 
1 1 1   -5    5   20 o   64.876   10.217  372.301  102.224  384.522  114.798  325.502  224.645   65.160   11.464   54.362   19.875 10.79784 22.94401 
1 1 1   -5    5   21 f   33.304   12.096   95.682   83.019   93.082   91.776  107.390  194.744   33.451   12.614   39.446   17.011 -5.995522 21.17756 
1 1 1   -5    5   22 f   35.004   14.628  104.057  136.462   0.0000   0.0000  104.057  136.462  ?   ?    35.004   14.628 0.000000 14.62788 
1 1 1   -5    6    1 o  273.721   9.6592  6020.54  421.714  5728.14  528.672  6532.11  699.273  266.330   12.445  283.020   15.550 -16.69034 19.91693 
1 1 1   -5    6    2 o  143.781   5.9039  1653.13  135.395  1604.75  181.004  1714.59  204.009  141.270   8.0663  145.928   8.8061 -4.658340 11.94208 
1 1 1   -5    6    3 o  254.855   10.935  5225.20  444.512  5159.11  530.141  5381.68  815.719  252.404   13.214  255.266   20.200 -2.861725 24.13793 
1 1 1   -5    6    4 o  135.759   6.5375  1474.37  141.561  1400.55  156.905  1797.42  328.224  132.045   7.4806  148.446   14.029 -16.40091 15.89849 
1 1 1   -5    6    5 o  106.864   6.0233  916.104  102.249  867.143  113.897  1119.42  232.098  103.861   6.9148  117.127   12.623 -13.26566 14.39295 
1 1 1   -5    6    6 o   86.941   8.7021  612.512  119.054  549.955  151.223  714.495  193.082   81.733   11.953   93.059   13.394 -11.32624 17.95211 
1 1 1   -5    6    7 o  365.787   19.347 11074.82  1124.76 10584.50  1430.45 11868.95  1820.46  352.809   25.594  368.174   31.297 -15.36517 40.42906 
1 1 1   -5    6    8 o  215.461   17.743  3853.34  604.347   0.0000   0.0000  3853.34  604.347  ?   ?   215.461   17.743 0.000000 17.74306 
1 1 1   -5    6    9 o  204.711   11.668  3413.68  379.396  3595.64  579.239  3276.97  502.087  207.360   17.682  198.749   15.973 8.610275 23.82857 
1 1 1   -5    6   10 o   89.606   9.6031  657.242  135.112  744.492  188.111  564.263  194.189   94.549   12.803   81.274   15.546 13.27489 20.13954 
1 1 1   -5    6   11 o  157.068   9.9970  2018.96  249.150  2640.44  484.055  1794.98  290.600  175.335   17.544  146.998   12.513 28.33659 21.54927 
1 1 1   -5    6   12 o  102.119   8.5204  854.980  137.514  949.516  195.660  762.702  193.308  106.412   11.722   94.639   13.162 11.77288 17.62542 
1 1 1   -5    6   13 o  120.703   8.6536  1200.24  165.497  1182.02  212.451  1228.35  263.937  118.420   11.388  119.036   14.180 -0.6160431 18.18718 
1 1 1   -5    6   14 o  101.694   8.6143  858.232  138.415  883.668  176.010  817.007  224.075  101.983   10.994   95.453   15.230 6.530304 18.78323 
1 1 1   -5    6   15 o   40.739   16.680   91.862  172.590   0.0000   0.0000   91.862  172.590  ?   ?    40.739   16.680 0.000000 16.68041 
1 1 1   -5    6   16 o  139.134   9.2624  1626.01  204.379  1523.45  240.204  1894.97  388.998  132.918   11.441  141.526   17.613 -8.608444 21.00331 
1 1 1   -5    6   17 o   26.310   10.337   39.194   63.450   48.151   66.762 -44.4354  204.002   27.694   10.681   35.900   16.317 -8.206356 19.50221 
1 1 1   -5    6   18 o   25.132   10.277   25.951   65.407   33.948   69.033 -44.2240  204.487   26.411   10.646   35.749   16.282 -9.337471 19.45412 
1 1 1   -5    6   19 o   76.603   10.611  515.080  126.164  515.080  126.164   0.0000   0.0000   76.603   10.611  ?   ?  0.000000 10.61069 
1 1 1   -5    6   20 o   29.848   11.504   64.722   77.415   73.945   83.889   11.796  200.958   31.279   11.996   36.016   16.301 -4.737047 20.23891 
1 1 1   -5    6   21 o   41.581   12.668  171.393   91.597  193.318  103.968   95.358  193.615   43.598   13.534   37.907   16.644 5.691895 21.45189 
1 1 1   -5    7    1 f  215.909   11.629  3765.38  399.001  3871.23  591.381  3676.94  540.579  217.326   17.201  212.127   16.097 5.199234 23.55821 
1 1 1   -5    7    2 o   90.756   7.7028  664.479  110.451  1455.17  297.849  538.411  118.931  133.354   14.222   81.379   9.3311 51.97507 17.01026 
1 1 1   -5    7    3 o  243.770   10.540  4779.38  409.797  4772.01  503.139  4793.92  706.315  242.703   13.045  241.391   18.485 1.312943 22.62461 
1 1 1   -5    7    4 o   72.613   6.7711  425.704   77.517  356.556   81.120  1152.75  263.040   66.244   7.8287  118.447   14.206 -52.20266 16.22065 
1 1 1   -5    7    5 o  141.618   8.3584  1615.11  187.966  1468.99  207.339  2289.25  445.346  134.803   9.7080  166.456   17.013 -31.65245 19.58789 
1 1 1   -5    7    6 o   97.933   7.0793  772.769  109.838  813.490  132.681  684.091  195.798  100.295   8.3704   90.719   13.981 9.576141 16.29480 
1 1 1   -5    7    7 o   69.744   11.557  403.979  124.062  363.304  155.074  476.303  206.782   65.358   15.168   74.497   17.670 -9.139709 23.28698 
1 1 1   -5    7    8 o   62.653   13.096  331.950  126.655  288.107  163.685  397.366  199.941   58.229   16.735   67.838   18.131 -9.609150 24.67357 
1 1 1   -5    7    9 o  240.105   13.493  4755.97  514.632  5326.40  872.534  4451.67  637.285  247.197   22.372  229.670   17.529 17.52718 28.42123 
1 1 1   -5    7   10 o   36.175   14.205   69.235  119.773   81.115  150.520   48.728  197.758   39.906   15.844   42.040   17.592 -2.133705 23.67505 
1 1 1   -5    7   11 o   78.353   11.174  516.532  135.691  589.383  179.534  419.478  207.221   82.607   14.134   67.948   18.584 14.65856 23.34819 
1 1 1   -5    7   12 o   56.036   12.722  274.810  111.108  241.606  134.142  347.370  198.299   52.144   15.197   61.395   18.625 -9.250702 24.03845 
1 1 1   -5    7   13 o   46.353   13.685  190.252  108.149  183.074  126.297  209.983  209.404   45.847   14.995   50.659   19.064 -4.811859 24.25473 
1 1 1   -5    7   14 o   95.571   9.1913  766.263  138.381  807.251  176.997  701.813  221.945   96.679   11.717   86.848   16.628 9.830917 20.34140 
1 1 1   -5    7   15 o   67.492   10.909  395.251  113.433  457.930  136.424  254.857  204.175   72.001   12.322   52.545   18.987 19.45528 22.63537 
1 1 1   -5    7   16 o   24.374   10.586  -2.1329   76.494   17.999   81.828 -141.6145  215.389   26.723   11.257   33.553   15.768 -6.829744 19.37352 
1 1 1   -5    7   17 o  130.510   9.9712  1456.69  205.995  1495.81  265.425  1397.45  326.655  129.245   13.054  119.856   17.612 9.388412 21.92270 
1 1 1   -5    7   18 o  105.231   9.0386  940.613  150.237  875.539  168.637  1190.96  330.763  100.293   10.707  107.052   20.110 -6.758461 22.78250 
1 1 1   -5    7   19 o   96.624   9.4522  812.392  143.809  798.390  168.262  850.337  276.999   94.010   11.459   86.800   20.359 7.209595 23.36241 
1 1 1   -5    7   20 o   45.688   12.651  204.252   95.345  218.925  107.020  147.793  209.927   46.736   13.561   41.621   17.799 5.115887 22.37665 
1 1 1   -5    7   21 o   46.965   12.060  223.941   90.807  328.591  126.341  112.105  130.607   54.825   14.299   35.026   14.445 19.79900 20.32559 
1 1 1   -5    8    1 o  123.273   5.3332  1214.84  104.862  1180.22  142.239  1256.07  155.202  121.145   7.3966  124.931   7.8281 -3.785828 10.76983 
1 1 1   -5    8    2 o  396.867   14.412 12794.62  912.279 12428.22  1207.92 13281.09  1391.86  387.709   19.596  399.038   21.953 -11.32904 29.42686 
1 1 1   -5    8    3 o  267.397   11.553  5774.84  492.747  5733.12  595.542  5865.38  877.360  265.252   14.127  264.996   20.928 0.2558594 25.24960 
1 1 1   -5    8    4 o   88.289   7.4425  629.606  103.830  721.717  137.550  507.601  158.304   94.266   9.2681   78.059   13.184 16.20653 16.11573 
1 1 1   -5    8    5 o   22.670   8.7348   27.125   44.617   10.525   46.337  238.273  165.262   20.900   8.6101   54.024   17.107 -33.12343 19.15162 
1 1 1   -5    8    6 o   42.372   8.8891  150.009   58.159  151.466   61.529  137.794  178.156   42.524   9.3280   46.627   17.577 -4.103252 19.89860 
1 1 1   -5    8    7 o   54.871   14.732  256.695  131.648  258.190  177.278  254.857  196.572   55.779   17.724   56.124   18.725 -0.3449287 25.78266 
1 1 1   -5    8    8 o   93.563   11.273  724.482  164.846  765.791  222.620  674.335  245.279   94.892   15.223   87.861   18.105 7.031586 23.65417 
1 1 1   -5    8    9 o   56.701   15.095  280.133  138.933  293.147  180.627  261.280  217.408   58.036   17.810   56.437   19.670 1.598660 26.53491 
1 1 1   -5    8   10 o   95.215   15.002  787.497  220.288  787.497  220.288   0.0000   0.0000   95.215   15.002  ?   ?  0.000000 15.00155 
1 1 1   -5    8   11 o  101.715   10.954  871.094  174.908  852.776  222.477  900.740  283.026   98.711   14.568   98.876   18.629 -0.1651001 23.64927 
1 1 1   -5    8   12 o   43.404   15.882  148.987  143.487  248.273  176.440 -44.9069  246.568   52.528   17.739   40.310   18.167 12.21822 25.39119 
1 1 1   -5    8   13 o   44.499   18.953   85.359  236.260   0.0000   0.0000   85.359  236.260  ?   ?    44.499   18.953 0.000000 18.95282 
1 1 1   -5    8   14 o   74.852   13.149  500.350  151.260  626.372  194.476  307.373  240.656   82.451   15.353   56.508   20.584 25.94313 25.67905 
1 1 1   -5    8   15 o   36.824   13.908  101.534  111.688  147.468  124.388 -89.5862  253.724   41.606   14.845   38.175   17.660 3.431801 23.07076 
1 1 1   -5    8   16 o   66.101   12.559  394.696  127.567  449.313  148.253  238.924  250.372   69.830   13.800   51.336   20.417 18.49390 24.64350 
1 1 1   -5    8   17 o  153.596   11.405  2062.28  277.424  2483.54  448.209  1800.67  353.218  158.866   18.006  137.271   16.461 21.59467 24.39616 
1 1 1   -5    8   18 o   50.931   13.557  248.691  112.080  292.415  127.075   95.521  237.839   54.772   14.367   42.231   18.497 12.54096 23.42126 
1 1 1   -5    8   19 o   63.529   11.915  378.804  116.300  455.166  144.380  237.704  196.260   68.138   13.759   46.874   18.247 21.26392 22.85287 
1 1 1   -5    8   20 f   33.374   14.777   55.126  155.657   0.0000   0.0000   55.126  155.657  ?   ?    33.374   14.777 0.000000 14.77660 
1 1 1   -5    9    2 o   79.083   5.0935  502.333   63.907  435.649   80.199  618.343  105.780   73.384   6.9339   87.428   7.6628 -14.04430 10.33427 
1 1 1   -5    9    3 o  176.739   8.4810  2513.63  239.080  2574.26  305.430  2417.69  384.178  178.050   10.806  171.424   14.178 6.626434 17.82634 
1 1 1   -5    9    4 o  155.495   7.4704  1943.19  185.280  1844.70  202.801  2440.45  455.680  151.113   8.4478  170.826   16.948 -19.71275 18.93645 
1 1 1   -5    9    5 o   88.974   15.586  672.059  213.126   0.0000   0.0000  672.059  213.126  ?   ?    88.974   15.586 0.000000 15.58584 
1 1 1   -5    9    6 o  191.028   8.7411  2950.48  266.337  2833.15  296.331  3443.62  607.521  186.549   9.9954  200.462   19.237 -13.91298 21.67841 
1 1 1   -5    9    7 o  229.756   13.308  4388.06  485.595  4312.66  660.299  4476.87  716.624  223.433   18.700  226.390   20.053 -2.956604 27.41930 
1 1 1   -5    9    8 o   82.052   16.581  594.179  209.541  594.179  209.541   0.0000   0.0000   82.052   16.581  ?   ?  0.000000 16.58122 
1 1 1   -5    9    9 o   89.082   12.093  673.875  167.383  633.282  210.185  744.248  276.746   84.373   16.207   89.489   19.903 -5.115517 25.66723 
1 1 1   -5    9   10 o  125.678   11.324  1333.65  224.562  1464.11  320.103  1207.22  315.112  128.371   15.979  115.122   17.730 13.24861 23.86817 
1 1 1   -5    9   11 o   71.277   16.444  471.026  183.148  401.187  222.427  618.080  322.757   64.241   19.772   76.638   23.855 -12.39687 30.98348 
1 1 1   -5    9   12 o  102.217   20.977  1045.44  330.541   0.0000   0.0000  1045.44  330.541  ?   ?   102.217   20.977 0.000000 20.97701 
1 1 1   -5    9   13 o   54.722   17.157  285.278  166.621  312.170  206.676  235.347  281.623   56.639   19.199   53.198   21.482 3.441189 28.81114 
1 1 1   -5    9   14 o   42.802   16.324  146.803  154.800  127.388  181.821  197.951  295.116   42.825   17.273   51.112   21.446 -8.287170 27.53664 
1 1 1   -5    9   15 o   35.199   14.859   49.865  143.072   25.990  162.868  130.559  299.423   35.484   15.429   47.932   20.880 -12.44769 25.96206 
1 1 1   -5    9   16 o   34.745   14.253   65.164  126.310   73.831  140.898   29.689  285.049   36.468   15.018   43.417   19.553 -6.949841 24.65490 
1 1 1   -5    9   17 o   96.322   11.881  835.575  178.672  911.308  219.786  687.993  306.812   98.067   14.487   74.578   23.266 23.48966 27.40746 
1 1 1   -5    9   18 o   29.752   12.621   36.830  104.029   62.328  127.602 -13.7062  179.641   33.417   14.066   33.355   15.219 0.6270599E-01 20.72338 
1 1 1   -5    9   19 o   31.875   14.483   8.5521  160.554   0.0000   0.0000   8.5521  160.554  ?   ?    31.875   14.483 0.000000 14.48313 
1 1 1   -5   10    1 o  141.200   8.7262  1614.22  195.565  1928.30  382.582  1503.13  227.539  151.830   16.041  135.751   10.593 16.07892 19.22264 
1 1 1   -5   10    2 o   30.679   9.7690   74.838   53.835  311.763  200.604   56.451   55.885   60.661   18.794   28.200   9.9622 32.46124 21.27135 
1 1 1   -5   10    3 o   36.949   16.344 -45.7280  190.006 -45.7280  190.006   0.0000   0.0000   36.949   16.344  ?   ?  0.000000 16.34446 
1 1 1   -5   10    4 o   54.596   8.5330  246.596   71.875  246.596   71.875   0.0000   0.0000   54.596   8.5330  ?   ?  0.000000 8.533048 
1 1 1   -5   10    5 o   81.864   8.9748  550.422  115.267  550.422  115.267   0.0000   0.0000   81.864   8.9748  ?   ?  0.000000 8.974828 
1 1 1   -5   10    6 o  134.277   8.4967  1471.64  181.039  1509.12  224.721  1402.32  305.582  135.176   10.505  127.873   15.285 7.302666 18.54729 
1 1 1   -5   10    7 o   67.167   8.5879  373.785   89.899  445.325   98.582   20.543  219.059   73.403   8.5822   41.782   18.030 31.62054 19.96840 
1 1 1   -5   10    8 o  154.187   8.8617  1957.78  217.022  1989.49  266.224  1894.97  374.692  154.206   10.894  146.351   16.330 7.855484 19.63006 
1 1 1   -5   10    9 o   30.990   14.306 -98.1393  165.170 -172.4250  206.884   32.445  274.295   32.656   15.380   45.273   19.846 -12.61611 25.10764 
1 1 1   -5   10   10 o   59.588   23.163  328.672  315.910   0.0000   0.0000  328.672  315.910  ?   ?    59.588   23.163 0.000000 23.16320 
1 1 1   -5   10   11 o  103.291   13.116  941.067  211.220  1063.33  289.451  801.805  308.920  105.950   17.756   87.754   22.087 18.19656 28.33936 
1 1 1   -5   10   12 o   75.022   17.242  541.724  201.997  544.102  251.027  537.355  340.230   72.472   20.692   69.089   24.562 3.382660 32.11616 
1 1 1   -5   10   13 o   49.658   18.565  225.093  197.961  193.155  237.062  298.675  359.826   48.834   19.713   56.665   23.723 -7.831551 30.84462 
1 1 1   -5   10   14 o   37.512   16.319   36.827  182.370   50.232  214.483   1.8454  346.487   40.323   17.616   45.630   20.938 -5.306850 27.36267 
1 1 1   -5   10   15 o   67.871   17.600  463.475  192.135  582.392  232.258  205.674  341.974   74.724   19.338   51.757   22.431 22.96719 29.61570 
1 1 1   -5   10   16 o   40.705   16.358  128.401  162.437  172.262  194.144   26.039  296.587   44.654   17.905   42.671   19.503 1.982430 26.47557 
1 1 1   -5   10   17 o   36.092   14.083  107.144  117.124  118.283  159.818   94.220  172.143   38.807   15.989   37.975   16.176 0.8321915 22.74457 
1 1 1   -5   10   18 o   31.281   14.104   10.560  148.788   0.0000   0.0000   10.560  148.788  ?   ?    31.281   14.104 0.000000 14.10352 
1 1 1   -5   10   19 o   29.852   11.706   75.997   81.218   2.7681  110.579  161.775  119.680   26.793   12.112   38.339   14.415 -11.54562 18.82835 
1 1 1   -5   11    1 o  103.447   5.5741  861.777   91.633  796.330  117.137  964.986  147.097   99.042   7.4699  108.800   8.5451 -9.758408 11.34977 
1 1 1   -5   11    2 o  128.214   6.0399  1322.52  123.520  1206.16  151.856  1550.03  212.340  121.837   7.8561  137.531   9.7428 -15.69339 12.51562 
1 1 1   -5   11    3 o  143.780   8.4358  1685.37  192.614  1701.40  239.419  1655.96  324.294  143.605   10.526  139.436   14.808 4.168488 18.16784 
1 1 1   -5   11    4 o   24.382   9.1758   36.493   48.512   39.617   50.104 -10.3325  193.980   25.029   9.3436   38.304   16.743 -13.27454 19.17340 
1 1 1   -5   11    5 o  111.829   7.2369  1018.92  128.393  964.938  138.775  1339.73  338.306  108.532   8.0743  122.340   17.864 -13.80807 19.60371 
1 1 1   -5   11    6 f   88.383   7.7854  641.964  108.632  659.937  120.011  560.442  255.598   89.363   8.5230   76.465   20.526 12.89812 22.22550 
1 1 1   -5   11    7 o   41.994   9.8442  152.075   64.791  142.427   66.779  306.967  267.576   40.568   10.301   58.431   21.636 -17.86370 23.96283 
1 1 1   -5   11    8 o  132.404   10.512  1481.19  220.177  1635.64  286.948  1260.06  343.340  136.932   13.306  114.755   19.453 22.17654 23.56825 
1 1 1   -5   11    9 o  100.940   13.345  900.729  209.595  825.136  260.149  1040.57  353.829   92.825   18.221  100.017   22.699 -7.192780 29.10800 
1 1 1   -5   11   10 o   43.414   17.401  129.507  183.268  133.404  227.295  122.267  309.836   45.924   19.008   49.273   21.352 -3.348854 28.58718 
1 1 1   -5   11   11 o   51.645   19.094  247.864  208.253  223.965  253.786  297.130  364.383   51.285   20.504   57.164   23.897 -5.878941 31.48804 
1 1 1   -5   11   12 o   49.427   18.991  220.104  210.482  203.154  259.885  252.419  358.839   49.864   20.449   54.533   23.295 -4.668518 30.99693 
1 1 1   -5   11   13 o   59.641   19.695  373.898  217.674  377.612  267.612  366.637  374.195   59.054   21.677   58.544   24.323 0.5100365 32.58058 
1 1 1   -5   11   14 o   43.681   18.950   95.033  244.598   95.033  244.598   0.0000   0.0000   43.681   18.950  ?   ?  0.000000 18.95037 
1 1 1   -5   11   15 o   46.314   18.009  203.929  191.017   37.810  236.308  517.112  324.465   39.867   17.892   63.011   23.727 -23.14474 29.71662 
1 1 1   -5   11   16 o   37.580   14.483  123.211  122.686  201.041  204.930   79.733  153.166   44.866   18.251   36.069   15.308 8.796490 23.82085 
1 1 1   -5   11   17 o   31.791   13.966   38.680  136.497   0.0000   0.0000   38.680  136.497  ?   ?    31.791   13.966 0.000000 13.96617 
1 1 1   -5   11   18 o   28.961   11.652   65.909   82.529   68.165  112.656   63.296  121.245   30.899   13.122   31.058   13.408 -0.1594143 18.76069 
1 1 1   -5   12    1 o  121.046   6.4394  1188.18  123.880  1072.27  168.151  1325.76  183.200  113.932   9.3350  126.856   9.1149 -12.92353 13.04701 
1 1 1   -5   12    2 o   49.448   6.4086  201.021   49.356  174.457   64.792  237.746   76.182   45.304   9.2785   53.060   9.3429 -7.755436 13.16739 
1 1 1   -5   12    3 o  108.497   8.6554  971.575  148.541  1007.23  182.847  902.366  254.729  109.584   10.593  100.307   16.495 9.276680 19.60349 
1 1 1   -5   12    4 o   44.713   9.0150  170.336   62.074  146.655   64.214  507.926  242.451   41.249   9.8885   72.407   20.218 -31.15784 22.50702 
1 1 1   -5   12    5 o   28.201   9.7295   61.241   53.126   67.222   54.497 -53.1745  238.346   29.180   9.8587   39.309   17.775 -10.12847 20.32599 
1 1 1   -5   12    6 o   39.339   9.8719  134.323   61.843  129.424   63.483  225.429  273.770   38.590   10.170   53.224   21.290 -14.63416 23.59491 
1 1 1   -5   12    7 o   28.290   10.044   60.216   56.870   65.121   58.098 -52.1746  278.096   29.063   10.166   41.604   18.964 -12.54042 21.51729 
1 1 1   -5   12    8 o   85.892   10.370  631.920  139.189  692.377  157.945  421.754  294.486   89.379   11.334   63.308   22.814 26.07097 25.47451 
1 1 1   -5   12    9 o   76.448   9.2093  495.849  110.035  521.746  116.432  279.408  336.601   78.285   9.5206   56.046   23.159 22.23904 25.03966 
1 1 1   -5   12   10 o   84.899   18.400  717.933  241.974  760.426  309.542  651.167  388.006   82.753   22.747   72.241   26.164 10.51157 34.66952 
1 1 1   -5   12   11 o   44.728   18.545  139.668  216.871   73.766  265.814  270.872  375.061   44.086   19.425   54.995   23.662 -10.90899 30.61427 
1 1 1   -5   12   12 o  101.539   21.134  1100.72  331.137  1100.72  331.137   0.0000   0.0000  101.539   21.134  ?   ?  0.000000 21.13356 
1 1 1   -5   12   13 o   39.826   17.835   21.056  233.503   94.708  295.803 -100.7235  380.362   45.667   20.287   43.835   20.708 1.832516 28.98971 
1 1 1   -5   12   14 o   35.685   15.759   33.418  175.904 -50.2967  261.680  102.431  237.593   37.895   17.668   42.058   18.453 -4.162514 25.54740 
1 1 1   -5   12   15 o   28.674   12.636   9.6817  112.517   77.091  232.465 -10.9422  128.583   39.597   17.760   29.100   13.116 10.49751 22.07839 
1 1 1   -5   12   16 o   40.983   15.564  178.116  140.344   0.0000   0.0000  178.116  140.344  ?   ?    40.983   15.564 0.000000 15.56392 
1 1 1   -5   13    1 o   39.596   6.9882  131.478   42.521  112.428   56.946  155.486   63.926   36.113   9.6863   42.430   9.6620 -6.317265 13.68133 
1 1 1   -5   13    2 o   95.902   5.6634  747.682   86.246  657.815  104.349  941.424  153.214   89.332   7.3898  106.117   9.1412 -16.78510 11.75461 
1 1 1   -5   13    3 o   85.299   8.3408  606.385  112.026  653.859  123.672  389.318  264.445   88.347   8.8974   62.298   21.695 26.04882 23.44856 
1 1 1   -5   13    4 o   61.762   8.8603  322.855   84.785  324.967   89.043  302.333  277.512   61.784   9.3259   56.826   21.813 4.958153 23.72270 
1 1 1   -5   13    5 f  138.041   9.7559  1609.73  213.421  1594.54  255.736  1644.58  387.369  135.523   11.953  129.792   19.299 5.730225 22.70076 
1 1 1   -5   13    6 f   75.438   9.1940  482.616  108.339  525.801  117.138  227.136  284.910   78.609   9.5377   52.536   21.462 26.07249 23.48590 
1 1 1   -5   13    7 o  119.798   9.2058  1210.74  174.558  1242.78  198.360  1100.72  367.519  120.467   10.426  100.454   23.376 20.01224 25.59615 
1 1 1   -5   13    8 o   28.611   10.753   56.751   66.575   61.800   67.776 -81.9446  355.235   29.317   10.882   44.046   20.553 -14.72930 23.25596 
1 1 1   -5   13    9 o   56.050   20.037  324.565  226.710  302.008  290.864  359.483  361.881   54.990   21.963   58.218   24.031 -3.227448 32.55607 
1 1 1   -5   13   10 o   40.387   11.664  147.155   79.345  147.155   79.345   0.0000   0.0000   40.387   11.664  ?   ?  0.000000 11.66430 
1 1 1   -5   13   11 o   38.717   17.488  -4.8633  229.953 -70.5309  279.940  131.371  403.212   39.653   18.416   50.620   22.982 -10.96705 29.45015 
1 1 1   -5   13   12 o   37.163   17.042 -31.8795  229.044 -11.3487  292.063 -64.6777  369.146   41.395   19.079   43.464   20.492 -2.069115 27.99868 
1 1 1   -5   13   13 o   39.082   15.587  128.381  146.305  249.817  268.115   76.888  174.589   48.506   20.401   37.343   16.105 11.16356 25.99233 
1 1 1   -5   13   14 f   32.673   13.693   65.401  120.068   0.0000   0.0000   65.401  120.068  ?   ?    32.673   13.693 0.000000 13.69271 
1 1 1   -5   13   15 o   29.483   12.444   51.885  100.310   21.819  188.889   63.694  118.382   33.467   15.395   31.519   13.420 1.948442 20.42280 
1 1 1   -5   14    1 o   57.860   6.1629  275.966   56.000  232.608   70.952  347.599   91.198   52.165   8.8434   63.844   9.2230 -11.67992 12.77773 
1 1 1   -5   14    2 o   88.713   7.7615  655.182  108.719  638.505  115.534  784.164  321.303   87.256   8.4053   84.395   23.165 2.861122 24.64304 
1 1 1   -5   14    3 o   63.613   8.6763  343.105   85.737  349.669   90.260  282.497  274.263   64.049   9.0903   54.744   21.497 9.305145 23.33952 
1 1 1   -5   14    4 o   87.180   17.651  740.538  237.025  658.808  345.829  812.942  325.501   74.693   24.832   85.449   23.259 -10.75666 34.02369 
1 1 1   -5   14    5 o   57.763   20.437  345.118  235.267  392.245  344.024  303.715  322.457   60.176   23.933   55.974   22.846 4.201962 33.08648 
1 1 1   -5   14    6 o   80.673   25.759  812.942  374.093  812.942  374.093   0.0000   0.0000   80.673   25.759  ?   ?  0.000000 25.75867 
1 1 1   -5   14    7 o   49.494   10.704  218.291   82.040  218.291   82.040   0.0000   0.0000   49.494   10.704  ?   ?  0.000000 10.70370 
1 1 1   -5   14    8 o   80.281   9.6799  556.093  121.450  563.256  128.056  491.992  383.088   80.473   10.206   62.881   25.174 17.59203 27.16396 
1 1 1   -5   14    9 o  112.579   11.503  1119.68  203.656  1235.38  238.877  811.804  389.673  116.719   13.055   78.138   26.362 38.58130 29.41769 
1 1 1   -5   14   10 o   91.757   12.435  763.495  177.305  858.923  199.619  406.796  385.934   96.574   13.313   58.287   24.494 38.28664 27.87824 
1 1 1   -5   14   11 o   69.341   9.6413  423.589  103.749  492.447  114.751  115.275  242.816   74.666   9.8777   42.563   18.665 32.10359 21.11738 
1 1 1   -5   14   12 o   41.569   15.521  170.311  138.278   0.0000   0.0000  170.311  138.278  ?   ?    41.569   15.521 0.000000 15.52124 
1 1 1   -5   14   13 o   27.101   12.076   1.7471  105.642  221.283  256.455 -43.1185  115.935   44.568   19.370   25.838   11.948 18.72989 22.75806 
1 1 1   -5   14   14 o   33.591   13.114  107.937  101.594  372.897  181.319 -13.3079  122.655   52.371   17.980   27.064   12.433 25.30690 21.85992 
1 1 1   -5   15    1 f   71.849   6.7822  428.377   76.805  384.687   93.729  517.679  134.003   67.083   8.9856   76.601   11.308 -9.517708 14.44313 
1 1 1   -5   15    2 o   34.931   10.727  106.808   65.514  101.790   66.770  236.485  339.414   34.264   10.876   52.738   22.595 -18.47381 25.07677 
1 1 1   -5   15    3 o   85.862   10.145  638.943  136.249  682.240  149.274  422.811  333.514   88.281   10.828   60.467   23.717 27.81335 26.07233 
1 1 1   -5   15    4 o   58.053   9.5390  292.975   85.259  297.528   87.995  223.153  344.596   58.386   9.7959   51.933   22.512 6.452950 24.55065 
1 1 1   -5   15    5 f   30.718   10.552   77.665   62.460   80.345   63.561   2.2705  337.118   31.139   10.646   44.391   20.473 -13.25234 23.07574 
1 1 1   -5   15    6 o   25.373   10.236   31.659   63.870   36.144   64.930 -102.3494  354.898   25.975   10.376   42.464   20.043 -16.48947 22.56944 
1 1 1   -5   15    7 o   59.921   10.888  320.062  100.228  336.096  103.989  110.316  376.100   61.355   11.032   48.693   22.141 12.66238 24.73698 
1 1 1   -5   15    8 o   35.732   11.877  112.456   79.110  118.589   80.857 -24.9329  382.689   36.523   12.001   44.866   21.063 -8.343681 24.24182 
1 1 1   -5   15    9 o   57.114   11.265  299.303   98.980  328.022  106.317  112.511  271.140   59.635   11.595   43.416   19.347 16.21907 22.55535 
1 1 1   -5   15   10 o   27.287   10.718   49.952   68.204   75.018   78.981 -23.5591  135.257   30.809   11.682   29.082   13.245 1.727348 17.66006 
1 1 1   -5   15   11 o   28.490   10.585   65.476   64.147   89.722   78.154   15.422  112.293   32.064   11.723   28.637   12.621 3.427172 17.22544 
1 1 1   -5   15   12 o   53.015   10.050  264.198   81.873  359.636  111.328  151.776  120.827   60.205   12.014   38.089   14.447 22.11650 18.78968 
1 1 1   -5   16    1 o   31.864   10.431   87.083   61.109   89.757   62.049   0.8455  352.365   32.273   10.508   44.509   20.668 -12.23660 23.18644 
1 1 1   -5   16    2 o   20.734   8.9829  -1.0058   54.811   2.4574   55.440 -151.0446  364.904   21.161   9.1010   41.499   19.798 -20.33801 21.79008 
1 1 1   -5   16    3 o   41.393   10.997  155.422   73.838  148.118   75.369  329.729  368.196   40.364   11.273   55.218   23.593 -14.85394 26.14768 
1 1 1   -5   16    4 o   75.464   9.8225  496.088  115.427  499.472  121.126  462.645  380.776   75.388   10.346   60.318   24.746 15.07001 26.82144 
1 1 1   -5   16    5 o  136.082   12.493  1680.16  268.142  1940.49  347.728  1298.27  421.157  141.642   15.653  100.037   26.115 41.60418 30.44647 
1 1 1   -5   16    6 o   93.138   10.439  767.592  152.405  823.510  168.970  523.616  352.943   95.732   11.283   61.633   24.327 34.09876 26.81598 
1 1 1   -5   16    7 o   71.311   9.9900  454.146  110.510  530.362  125.340  188.033  234.207   76.707   10.522   44.816   18.970 31.89101 21.69262 
1 1 1   -5   16    8 o   47.914   10.448  212.509   77.593  257.141   92.147  103.731  143.855   52.193   11.389   36.629   15.138 15.56379 18.94398 
1 1 1   -5   16    9 o   22.963   9.7623   15.388   62.473   38.204   72.934 -47.4758  121.065   26.328   10.819   26.179   12.142 0.1491795 16.26275 
1 1 1   -5   16   10 o   41.537   10.890  168.334   73.035  166.708   87.984  171.937  130.978   40.353   12.438   39.787   15.053 0.5651970 19.52689 
1 1 1   -5   16   11 o   31.042   11.088   92.884   69.420  140.498   84.539  -5.6955  121.641   36.527   12.279   27.001   12.396 9.525953 17.44806 
1 1 1   -5   17    1 o   62.094   7.4500  326.848   72.312  290.336   91.962  385.996  117.047   56.868   10.526   64.954   11.729 -8.086544 15.75989 
1 1 1   -5   17    2 o   72.851   9.7245  466.898  110.177  477.938  114.484  328.429  405.456   73.509   10.026   53.323   23.717 20.18690 25.74905 
1 1 1   -5   17    3 o   27.858   10.770   53.822   68.011   48.031   69.183  220.307  370.935   27.352   10.779   48.806   22.112 -21.45308 24.59955 
1 1 1   -5   17    4 o   55.352   11.059  284.190   94.225  285.004  100.175  277.945  277.530   54.921   11.788   48.861   20.664 6.060402 23.79023 
1 1 1   -5   17    5 o   45.598   11.198  197.214   80.854  204.929   88.837  159.987  195.147   46.005   11.986   41.502   17.428 4.503044 21.15177 
1 1 1   -5   17    6 o   36.889   10.883  129.029   68.423  134.128   77.044  109.991  148.854   37.346   11.660   36.756   15.312 0.5906868 19.24584 
1 1 1   -5   17    7 o   36.624   10.832  128.656   67.702  125.136   76.344  141.615  146.496   35.937   11.654   38.223   15.473 -2.286552 19.37096 
1 1 1   -5   17    8 o   21.497   9.4503   2.6095   62.586   27.428   71.423 -79.4813  129.896   24.671   10.461   25.037   11.908 -0.3651104 15.85016 
1 1 1   -5   17    9 o   30.136   10.959   86.579   68.170  106.669   81.940   41.411  122.861   32.584   11.989   29.322   13.048 3.262217 17.71998 
1 1 1   -5   18    1 o   28.190   10.615   63.086   64.947   69.577   66.709 -54.9630  284.485   29.074   10.795   36.554   17.451 -7.479795 20.52008 
1 1 1   -5   18    2 o   32.894   10.895  100.458   66.599   95.679   69.029  164.783  253.262   32.306   11.094   41.898   18.682 -9.591969 21.72788 
1 1 1   -5   18    3 o   27.428   10.397   59.417   62.560   56.215   65.240   96.008  220.542   27.268   10.547   38.026   17.155 -10.75857 20.13805 
1 1 1   -5   18    4 o   27.601   10.427   61.839   62.777   71.833   66.696 -15.7955  185.888   29.022   10.791   31.939   14.891 -2.917452 18.38998 
1 1 1   -5   18    5 o   24.616   11.228 -14.5502   97.661   8.9098  126.177 -49.6057  154.239   28.393   12.877   28.057   13.234 0.3354187 18.46492 
1 1 1   -5   18    6 o   22.412   10.410 -32.4770   89.463 -44.7768  127.029 -20.3723  126.017   25.566   12.044   26.489   12.320 -0.9225159 17.22907 
1 1 1   -5   19    1 o   46.324   10.681  214.095   77.307  214.576   85.188  211.853  184.032   45.425   11.689   39.906   16.849 5.519043 20.50724 
1 1 1   -5   19    2 o   30.961   13.910   60.182  143.223   0.0000   0.0000   60.182  143.223  ?   ?    30.961   13.910 0.000000 13.90954 
1 1 1   -5   19    3 o   33.746   10.715  116.910   64.800  132.525   76.131   75.847  123.452   35.241   11.648   30.756   13.402 4.485849 17.75645 
1 1 1   -4  -19    1 f   37.519   15.286  134.704  144.054  134.704  144.054   0.0000   0.0000   37.519   15.286  ?   ?  0.000000 15.28645 
1 1 1   -4  -19    2 o   29.625   10.985   74.301   69.021  -7.4571  157.306   93.794   76.810   30.811   14.127   32.204   11.645 -1.392761 18.30753 
1 1 1   -4  -19    3 o   37.638   11.392  136.939   74.247   23.136  170.896  163.417   82.433   33.126   15.009   40.734   11.925 -7.608536 19.16944 
1 1 1   -4  -19    4 o   25.931   10.361   43.424   64.758 -23.9249  181.770   53.215   69.306   31.979   14.848   27.386   10.789 4.593321 18.35427 
1 1 1   -4  -19    5 o   42.514   10.987  173.739   75.045  114.869  196.684  183.769   81.187   38.340   16.806   43.397   11.532 -5.057487 20.38213 
1 1 1   -4  -19    6 o   49.524   11.591  239.371   89.935   0.0000   0.0000  239.371   89.935  ?   ?    49.524   11.591 0.000000 11.59061 
1 1 1   -4  -19    7 f   41.267   9.0870  157.022   58.195  190.529   92.464  135.043   74.887   43.098   12.634   37.056   11.484 6.042583 17.07272 
1 1 1   -4  -19    8 o   22.637   9.1456   29.912   51.067   27.483   77.173   31.805   68.112   25.396   10.825   24.808   10.348 0.5877609 14.97513 
1 1 1   -4  -19    9 o   52.735   11.384  276.282   92.944   0.0000   0.0000  276.282   92.944  ?   ?    52.735   11.384 0.000000 11.38350 
1 1 1   -4  -19   10 o   37.736   9.4028  135.753   56.389  170.496   83.128  106.140   76.747   40.449   12.012   32.813   11.666 7.636292 16.74408 
1 1 1   -4  -18    1 o   52.785   11.009  255.309   89.686  144.866  170.888  297.293  105.363   41.314   16.716   56.365   12.083 -15.05088 20.62593 
1 1 1   -4  -18    2 o   48.047   11.429  214.199   86.309  131.941  191.143  235.265   96.732   41.369   17.302   49.935   12.240 -8.565426 21.19387 
1 1 1   -4  -18    3 o   50.009   11.628  232.570   90.993   38.233  218.937  273.148  100.043   38.372   17.221   54.127   11.911 -15.75471 20.93900 
1 1 1   -4  -18    4 o   27.030   10.840   42.044   71.171  -0.3195  238.541   46.183   74.567   38.008   17.415   27.798   11.114 10.20925 20.65976 
1 1 1   -4  -18    5 o   25.447   10.579   26.084   70.846   47.858  268.395   24.453   73.452   40.992   18.664   25.626   10.722 15.36626 21.52488 
1 1 1   -4  -18    6 f   37.721   11.877  131.864   79.749 -81.9446  288.900  149.500   82.973   38.012   17.985   39.903   12.035 -1.891045 21.64000 
1 1 1   -4  -18    7 o   32.038   11.425   87.189   73.664   17.251  291.971   91.944   76.127   40.596   18.838   32.712   11.620 7.884026 22.13367 
1 1 1   -4  -18    8 o   36.581   11.762  124.192   77.901   25.380  296.206  131.534   80.743   40.681   18.910   37.494   11.967 3.186752 22.37861 
1 1 1   -4  -18    9 o   69.695   7.3498  414.983   80.472  454.456  122.775  385.253  106.551   69.940   11.398   64.866   10.670 5.073982 15.61280 
1 1 1   -4  -18   10 o   30.814   9.4340   85.558   50.716  102.633   81.040   74.566   65.024   33.716   11.987   29.724   10.719 3.992334 16.08096 
1 1 1   -4  -18   11 o   33.569   9.6098  104.227   54.070  119.611   85.715   94.059   69.684   35.424   12.351   32.131   11.140 3.293125 16.63221 
1 1 1   -4  -18   12 o   37.626   9.6406  133.675   58.119  179.235   91.471  102.828   75.265   41.615   12.655   32.880   11.567 8.734871 17.14501 
1 1 1   -4  -18   13 o   35.888   9.9992  125.250   59.368  136.746   79.758  110.967   88.904   36.428   11.916   33.427   12.452 3.001114 17.23555 
1 1 1   -4  -17    1 o   47.251   11.902  202.411   89.656  134.542  434.910  205.423   91.624   52.387   23.816   47.545   12.063 4.842731 26.69695 
1 1 1   -4  -17    2 o   69.346   10.194  417.317  109.386  364.361  445.310  420.718  112.844   59.462   25.683   69.460   10.514 -9.998512 27.75173 
1 1 1   -4  -17    3 o   43.438   11.714  170.251   83.018  185.107  439.910  169.702   84.537   54.005   24.309   43.333   11.877 10.67228 27.05582 
1 1 1   -4  -17    4 o   53.648   11.077  256.138   91.643  126.738  424.052  262.477   93.861   51.924   23.572   54.257   11.216 -2.333088 26.10415 
1 1 1   -4  -17    5 o  124.018   9.4007  1308.09  184.574  1480.32  316.873  1219.65  227.072  124.678   16.326  117.168   12.336 7.510445 20.46260 
1 1 1   -4  -17    6 o   42.946   9.0305  160.678   59.897  190.357   93.377  139.928   78.076   45.582   12.479   39.502   11.618 6.079975 17.04941 
1 1 1   -4  -17    7 o   22.424   9.0285   23.084   49.582  -1.6443   76.745   40.799   64.959   24.300   10.579   26.539   10.449 -2.239105 14.86882 
1 1 1   -4  -17    8 o   93.478   7.0494  727.365  104.333  932.506  186.316  633.651  125.929  102.456   11.606   85.869   9.3453 16.58754 14.90061 
1 1 1   -4  -17    9 o   44.145   8.5068  169.456   57.726  244.691   93.473  123.070   73.395   51.711   11.616   36.989   11.353 14.72189 16.24286 
1 1 1   -4  -17   10 o   32.834   9.4725   95.737   52.353  166.886   85.516   53.085   66.211   42.244   12.083   27.743   10.653 14.50127 16.10848 
1 1 1   -4  -17   11 o   24.107   9.1900   39.314   49.048   58.729   78.211   26.729   62.970   29.287   11.486   24.440   10.049 4.846294 15.26152 
1 1 1   -4  -17   12 o   27.704   11.052   48.720   73.574   45.369   81.989   62.580  166.731   28.212   11.518   35.747   15.576 -7.534756 19.37212 
1 1 1   -4  -17   13 o   32.148   11.214   92.185   70.662  131.209  311.887   90.074   72.549   42.962   19.769   31.958   11.344 11.00394 22.79287 
1 1 1   -4  -17   14 o   32.195   9.8279   96.080   55.089  129.890   80.894   66.840   75.229   36.487   12.004   29.174   11.314 7.312834 16.49549 
1 1 1   -4  -17   15 o   42.322   9.3602  168.798   61.509  205.756   98.023  144.794   78.997   43.750   13.055   37.618   11.817 6.132137 17.60900 
1 1 1   -4  -16    1 f   61.834   23.312  411.935  313.398  394.602  436.531  430.371  450.209   61.542   25.966   62.892   26.444 -1.349804 37.06073 
1 1 1   -4  -16    2 o   58.873   9.9380  300.039   89.999  249.817  408.642  302.599   92.264   56.128   24.422   59.027   10.167 -2.899586 26.45385 
1 1 1   -4  -16    3 o   38.898   10.905  133.768   70.381  604.179  423.657  120.417   71.372   69.758   26.906   37.068   11.158 32.69046 29.12738 
1 1 1   -4  -16    4 o   86.674   10.303  646.566  139.641  181.855  379.185  719.479  150.197   53.008   23.283   91.357   10.498 -38.34947 25.54015 
1 1 1   -4  -16    5 o   70.152   6.7909  407.581   75.036  501.012  125.410  355.482   93.648   75.957   10.644   64.396   9.3939 11.56049 14.19627 
1 1 1   -4  -16    6 o   34.654   8.9037  104.456   49.478  125.803   75.729   88.556   65.357   37.781   11.521   32.533   10.794 5.247833 15.78724 
1 1 1   -4  -16    7 o   70.865   7.0021  417.179   78.110  552.772  141.768  358.074   93.598   79.190   11.565   64.598   9.3565 14.59222 14.87575 
1 1 1   -4  -16    8 o   27.893   9.0455   64.384   45.996   62.428   68.600   65.982   61.995   29.443   10.944   29.299   10.477 0.1440411 15.15111 
1 1 1   -4  -16    9 o  126.259   12.006  1406.85  238.870  1494.48  277.944  1159.26  467.202  128.232   13.807   92.879   28.666 35.35290 31.81817 
1 1 1   -4  -16   10 o   59.229   10.887  310.488   99.058  315.991  101.849  214.210  426.034   59.644   11.115   54.059   24.159 5.584908 26.59291 
1 1 1   -4  -16   11 f   39.130   11.985  137.674   81.843  135.843   83.340  187.302  433.852   38.911   12.123   52.904   23.947 -13.99295 26.84077 
1 1 1   -4  -16   12 o   45.972   8.0633  181.845   56.969  218.124   88.492  156.166   74.449   48.853   11.540   41.473   11.054 7.380478 15.98020 
1 1 1   -4  -16   13 o   55.992   7.1848  265.844   62.687  364.168  106.045  213.031   77.720   63.504   10.860   48.531   10.356 14.97271 15.00575 
1 1 1   -4  -16   14 o   62.867   9.4979  351.311   92.271  240.468  323.926  361.099   96.259   48.055   21.295   63.538   9.8144 -15.48241 23.44761 
1 1 1   -4  -16   15 o   35.212   9.5119  113.581   54.683  161.694   84.552   78.987   71.696   40.807   12.113   30.631   11.223 10.17605 16.51348 
1 1 1   -4  -16   16 o   55.357   19.507  416.010  214.150 -199.9024  257.201  1807.98  386.659   31.567   15.428  117.989   21.331 -86.42241 26.32531 
1 1 1   -4  -16   17 o   18.629   8.2712  -5.1655   49.104 -11.6644   66.700   2.5249   72.557   20.900   9.4312   22.692   10.066 -1.792133 13.79377 
1 1 1   -4  -15    1 o   36.002   11.118  111.323   70.267  276.644  380.311  105.480   71.498   57.890   24.320   35.261   11.261 22.62870 26.80113 
1 1 1   -4  -15    2 o   83.007   9.2468  580.892  120.346  413.056  353.582  602.882  127.987   63.427   24.547   84.364   9.6870 -20.93731 26.38946 
1 1 1   -4  -15    3 o   43.236   10.181  163.212   69.053  225.917  335.614  160.440   70.563   54.740   22.913   42.804   10.431 11.93562 25.17570 
1 1 1   -4  -15    4 o  143.144   7.6724  1690.94  174.537  1936.41  291.529  1553.80  217.906  149.345   12.349  135.502   10.156 13.84291 15.98900 
1 1 1   -4  -15    5 o  117.857   7.7436  1149.03  144.757  1217.47  236.460  1108.01  183.071  117.819   12.788  114.273   10.150 3.545685 16.32635 
1 1 1   -4  -15    6 o   60.614   6.6345  303.633   63.096  351.977  102.291  273.942   80.163   63.822   10.407   56.643   9.1875 7.178513 13.88241 
1 1 1   -4  -15    7 o   65.235   6.5803  351.272   67.534  397.811  105.219  318.668   88.068   68.065   9.9890   61.074   9.3373 6.991249 13.67353 
1 1 1   -4  -15    8 o  123.071   6.5603  1242.99  128.314  1421.34  215.319  1144.77  159.785  128.819   10.573  116.897   8.6307 11.92172 13.64804 
1 1 1   -4  -15    9 o   55.174   6.8739  253.530   59.181  309.265   94.108  217.070   76.116   59.624   10.266   49.887   9.9150 9.737061 14.27217 
1 1 1   -4  -15   10 o  101.030   7.2631  846.355  116.261  1068.76  206.819  743.606  140.575  110.192   11.959   93.365   9.5751 16.82743 15.32003 
1 1 1   -4  -15   11 o  104.715   9.5638  935.894  157.974  953.098  168.803  814.568  448.270  105.225   10.185   76.953   28.084 28.27250 29.87383 
1 1 1   -4  -15   12 o   35.043   8.6066  106.941   47.756  122.615   70.702   93.789   64.763   37.190   11.085   33.117   10.733 4.072811 15.42967 
1 1 1   -4  -15   13 o   65.376   6.7886  355.744   69.757  410.812  107.385  315.542   91.752   68.680   10.105   60.148   9.9089 8.532318 14.15246 
1 1 1   -4  -15   14 o   80.344   10.628  568.144  132.861  604.829  139.350  201.528  440.526   82.800   10.809   52.526   23.914 30.27368 26.24373 
1 1 1   -4  -15   15 o   19.172   8.1596   4.9720   43.732 -20.8381   62.787   29.292   60.947   20.402   9.1835   24.517   9.9608 -4.115223 13.54823 
1 1 1   -4  -15   16 o   38.914   8.9527  136.027   54.413  131.945   77.061  140.085   76.841   37.480   11.655   38.539   11.572 -1.058929 16.42400 
1 1 1   -4  -15   17 o   42.855   9.0667  166.544   60.041  208.915   87.595  128.996   82.459   46.369   11.811   36.667   12.122 9.702190 16.92496 
1 1 1   -4  -15   18 o   51.017   12.512  267.052  101.040   0.0000   0.0000  267.052  101.040  ?   ?    51.017   12.512 0.000000 12.51225 
1 1 1   -4  -14    1 o   83.997   9.8065  595.078  128.911  308.999  315.852  652.257  141.207   58.992   23.097   87.756   10.283 -28.76384 25.28276 
1 1 1   -4  -14    2 o   81.279   8.7693  551.501  111.886  586.050  330.488  547.029  118.908   74.441   24.252   80.675   9.4179 -6.234062 26.01683 
1 1 1   -4  -14    3 o   49.311   9.8372  209.086   74.659 -87.8790  292.253  229.819   77.221   42.009   19.259   51.800   9.7030 -9.790134 21.56538 
1 1 1   -4  -14    4 o   81.523   8.8075  555.210  112.705  483.213  312.562  565.970  120.834   68.470   23.601   82.066   9.4009 -13.59559 25.40423 
1 1 1   -4  -14    5 o  101.448   9.1178  859.821  145.960  803.105  327.179  873.913  163.088   88.005   23.038  101.719   10.189 -13.71467 25.19101 
1 1 1   -4  -14    6 o   57.599   8.3728  278.851   74.670  652.305  322.540  257.703   76.755   78.241   23.758   55.099   9.0478 23.14143 25.42206 
1 1 1   -4  -14    7 o   56.971   8.7443  274.405   76.922  271.523  297.045  274.612   79.638   56.123   22.265   56.871   9.0852 -0.7479172 24.04727 
1 1 1   -4  -14    8 o   50.825   6.3511  213.443   50.362  224.626   75.139  204.321   67.861   51.123   9.5664   48.882   9.0365 2.240334 13.15960 
1 1 1   -4  -14    9 o  105.361   5.8969  904.898   98.702  943.348  146.401  872.858  133.641  106.249   8.7155  102.422   8.2504 3.827293 12.00126 
1 1 1   -4  -14   10 o   66.854   6.3855  367.887   67.263  439.606  107.382  321.576   86.289   71.823   9.6147   61.496   9.0694 10.32739 13.21729 
1 1 1   -4  -14   11 o  146.543   8.1222  1787.08  189.106  1948.34  287.490  1664.09  251.067  149.255   12.182  138.584   11.461 10.67084 16.72622 
1 1 1   -4  -14   12 o  115.957   6.5189  1105.31  120.081  1264.12  196.393  1010.48  151.752  121.467   10.232  109.551   8.7578 11.91586 13.46828 
1 1 1   -4  -14   13 o   73.211   8.5623  454.309   98.095  554.345  402.710  447.999  101.142   66.410   26.058   72.509   8.9342 -6.099045 27.54673 
1 1 1   -4  -14   14 o   59.356   6.5163  292.693   60.678  291.277   86.768  294.048   84.887   57.850   9.7503   58.268   9.4579 -0.4187088 13.58384 
1 1 1   -4  -14   15 o   25.057   8.9268   47.342   44.963   45.888   63.244   48.829   63.937   26.884   10.388   27.296   10.472 -0.4116840 14.75025 
1 1 1   -4  -14   16 o   53.824   9.8382  255.960   81.348  239.276   82.560  811.804  476.529   51.734   10.366   71.040   28.195 -19.30577 30.04016 
1 1 1   -4  -14   17 o   34.802   9.1856  108.836   51.735   87.798   72.463  130.709   73.886   32.040   11.341   37.527   11.365 -5.487289 16.05599 
1 1 1   -4  -14   18 o   60.239   7.1493  310.863   67.352  293.635   93.287  329.621   97.343   56.183   10.802   59.755   10.601 -3.571243 15.13538 
1 1 1   -4  -14   19 o   37.299   9.4307  130.070   56.138  164.377   80.025   96.828   78.772   40.615   11.710   32.381   11.780 8.233925 16.60937 
1 1 1   -4  -14   20 o   77.071   12.614  619.706  149.697   0.0000   0.0000  619.706  149.697  ?   ?    77.071   12.614 0.000000 12.61389 
1 1 1   -4  -13    1 o   60.277   9.1002  304.747   84.768   61.548  281.801  328.943   88.884   47.536   20.482   62.647   9.1664 -15.11142 22.43913 
1 1 1   -4  -13    2 o  123.593   8.9601  1260.24  175.435  1258.43  353.428  1260.84  202.089  116.577   19.710  122.918   10.405 -6.340370 22.28800 
1 1 1   -4  -13    3 o  118.176   8.1953  1146.32  153.521  1180.39  329.880  1136.91  173.449  113.489   18.888  117.186   9.3577 -3.697266 21.07850 
1 1 1   -4  -13    4 f   90.916   6.8050  674.126   97.965  719.066  156.707  645.295  125.515   92.406   10.838   88.195   9.0508 4.210732 14.12018 
1 1 1   -4  -13    5 o   77.606   5.6180  488.580   69.072  477.914   96.457  499.805   98.955   76.072   8.0730   77.806   8.0921 -1.734085 11.43043 
1 1 1   -4  -13    6 o   36.993   7.5137  115.431   42.822  119.894   63.917  111.796   57.681   37.387   10.360   36.140   9.7719 1.247189 14.24168 
1 1 1   -4  -13    7 o  120.106   6.2958  1172.78  120.190  1285.29  192.783  1101.25  153.723  124.102   9.8194  115.519   8.4004 8.583092 12.92238 
1 1 1   -4  -13    8 o   38.423   7.2340  124.197   42.707  144.233   64.527  108.579   56.970   40.841   9.9884   35.563   9.7516 5.278160 13.95925 
1 1 1   -4  -13    9 o   20.901   7.7603   28.290   34.471   16.344   51.512   37.979   46.390   22.204   9.1045   24.116   8.9929 -1.911947 12.79705 
1 1 1   -4  -13   10 o  109.532   8.5646  998.102  148.437  1016.62  162.738  906.430  362.112  110.115   9.3542   91.770   24.340 18.34492 26.07564 
1 1 1   -4  -13   11 o  101.517   8.7570  861.489  140.409  926.754  338.221  847.898  154.336   93.967   22.799  100.144   9.7874 -6.176552 24.81061 
1 1 1   -4  -13   12 o   85.901   8.8278  620.181  119.233  533.696  321.914  633.932  128.363   69.529   23.952   86.541   9.4531 -17.01221 25.75002 
1 1 1   -4  -13   13 o   73.171   8.7931  452.806  100.568   0.0000   0.0000  452.806  100.568  ?   ?    73.171   8.7931 0.000000 8.793105 
1 1 1   -4  -13   14 o  114.357   7.1990  1082.76  130.640  1071.75  192.277  1092.20  178.049  111.125   10.992  112.979   9.9831 -1.854622 14.84890 
1 1 1   -4  -13   15 o   80.706   6.3098  537.107   80.578  514.122  106.467  567.925  123.281   77.803   8.7299   81.252   9.7045 -3.448914 13.05332 
1 1 1   -4  -13   16 o   76.477   6.5828  484.432   79.516  486.066  111.530  482.743  113.398   75.138   9.5195   74.751   9.7425 0.3873062 13.62118 
1 1 1   -4  -13   17 f  105.925   7.5438  939.856  126.622  921.876  170.306  962.081  189.344  102.612   10.556  103.889   11.626 -1.276970 15.70330 
1 1 1   -4  -13   18 o   37.588   11.009  130.151   70.241  128.038   71.409  193.155  389.931   37.281   11.147   48.454   22.226 -11.17253 24.86424 
1 1 1   -4  -13   19 o   34.649   9.3934  109.503   53.216  116.169   73.514  102.163   77.135   35.291   11.435   33.612   11.716 1.678669 16.37142 
1 1 1   -4  -13   20 o   60.804   7.7117  324.374   73.109  306.317   96.505  348.697  112.002   56.457   11.112   59.263   12.254 -2.805424 16.54190 
1 1 1   -4  -13   21 o   27.017   10.994   54.477   74.396   0.0000   0.0000   54.477   74.396  ?   ?    27.017   10.994 0.000000 10.99405 
1 1 1   -4  -12    1 f   52.147   21.084  149.906  271.651   0.0000   0.0000  149.906  271.651  ?   ?    52.147   21.084 0.000000 21.08450 
1 1 1   -4  -12    2 o  179.796   18.406  2824.97  520.399   0.0000   0.0000  2824.97  520.399  ?   ?   179.796   18.406 0.000000 18.40583 
1 1 1   -4  -12    3 o  142.314   17.875  1768.15  396.800   0.0000   0.0000  1768.15  396.800  ?   ?   142.314   17.875 0.000000 17.87495 
1 1 1   -4  -12    4 o  162.672   9.2427  2164.31  238.827  2174.97  290.528  2142.10  419.418  162.080   11.309  157.321   16.984 4.759705 20.40459 
1 1 1   -4  -12    5 o   66.555   9.8923  369.914  101.820  431.536  111.902   73.433  245.454   71.944   10.024   46.634   19.562 25.31036 21.98085 
1 1 1   -4  -12    6 o  154.373   11.243  1979.58  274.934  2777.01  509.448  1651.90  326.573  177.539   18.250  138.812   14.988 38.72757 23.61560 
1 1 1   -4  -12    7 o   60.126   8.4104  300.000   78.451  272.823   81.901  602.309  273.158   57.036   9.3251   80.009   21.102 -22.97286 23.07030 
1 1 1   -4  -12    8 o   41.867   9.8777  149.981   64.896  151.207   67.220  133.160  248.922   41.999   10.148   49.158   20.069 -7.159317 22.48871 
1 1 1   -4  -12    9 o   68.094   6.2799  378.387   67.438  448.840  112.676  339.062   84.181   73.067   9.9249   63.821   8.4795 9.246117 13.05392 
1 1 1   -4  -12   10 o   78.506   5.9675  501.698   74.165  565.899  112.906  452.971   98.362   82.502   8.7116   73.794   8.5130 8.708862 12.18044 
1 1 1   -4  -12   11 o   44.706   6.2832  165.324   43.566  213.802   68.982  133.158   56.191   50.167   8.9491   39.355   9.1285 10.81236 12.78347 
1 1 1   -4  -12   12 o   30.106   9.3001   75.832   49.161  198.114  291.132   72.243   49.877   52.396   21.583   29.568   9.4019 22.82809 23.54200 
1 1 1   -4  -12   13 o   55.085   5.9497  249.393   51.445  233.965   72.285  265.230   73.233   52.371   8.9765   56.025   8.4586 -3.653976 12.33398 
1 1 1   -4  -12   14 o  121.441   10.249  1256.24  196.671  1090.16  380.080  1316.97  229.833   99.568   24.175  123.067   11.855 -23.49882 26.92517 
1 1 1   -4  -12   15 o   78.800   5.9744  509.398   74.533  470.436   97.497  564.184  115.613   74.741   8.3195   81.550   9.0404 -6.808868 12.28585 
1 1 1   -4  -12   16 o  140.862   8.4899  1667.93  189.858  1674.66  274.864  1661.79  262.558  136.896   12.734  137.030   12.138 -0.1338043 17.59253 
1 1 1   -4  -12   17 o   64.102   6.5353  341.081   65.885  329.404   90.622  354.172   95.957   61.681   9.5174   63.894   9.7223 -2.212631 13.60526 
1 1 1   -4  -12   18 o   72.955   6.6111  442.381   76.094  411.999  101.938  480.617  114.356   68.928   9.5266   74.299   9.8957 -5.370155 13.73608 
1 1 1   -4  -12   19 o   18.496   8.0232  -1.3528   43.835  -1.5121   59.683  -1.1662   64.592   21.352   9.3111   22.169   9.6765 -0.8176517 13.42872 
1 1 1   -4  -12   20 o   55.524   7.7620  267.631   66.862  282.985   93.587  251.622   95.560   54.977   11.056   51.134   11.934 3.842827 16.26810 
1 1 1   -4  -12   21 o   29.928   9.9636   82.220   55.669   55.719   73.432  118.035   85.366   27.674   11.041   34.751   12.309 -7.076992 16.53517 
1 1 1   -4  -11    1 o  170.143   9.0953  2347.71  245.937  2683.52  517.440  2249.71  279.529  177.495   18.551  166.046   10.610 11.44901 21.37083 
1 1 1   -4  -11    2 o  246.919   11.234  4964.16  442.425  5032.11  790.727  4933.19  533.802  242.056   20.679  244.560   13.740 -2.504288 24.82776 
1 1 1   -4  -11    3 o  138.231   6.1341  1533.38  135.245  1797.81  237.674  1406.75  164.470  148.568   10.090  131.913   7.8524 16.65454 12.78510 
1 1 1   -4  -11    4 o  118.447   6.9138  1131.76  130.052  1019.06  180.146  1254.43  187.944  111.603   10.234  124.099   9.5688 -12.49554 14.01061 
1 1 1   -4  -11    5 o   50.964   6.2691  211.678   49.886  192.697   71.130  230.052   69.982   47.932   9.6378   52.699   8.6241 -4.766556 12.93300 
1 1 1   -4  -11    6 o   43.886   6.7577  158.483   45.785  157.598   68.072  159.214   61.871   43.186   10.068   43.528   9.1994 -0.3419952 13.63795 
1 1 1   -4  -11    7 o  188.989   7.6105  2884.40  229.411  3128.81  371.100  2733.22  291.861  194.701   12.008  182.869   10.045 11.83119 15.65552 
1 1 1   -4  -11    8 o   60.170   5.5142  293.289   52.332  300.187   76.407  287.194   71.823   60.340   8.1472   59.075   7.8142 1.265118 11.28891 
1 1 1   -4  -11    9 o   73.645   9.5382  450.386  109.409  515.692  122.262  187.871  245.128   78.748   9.9563   52.542   20.410 26.20620 22.70853 
1 1 1   -4  -11   10 o  160.146   7.3657  2081.44  188.146  2022.14  260.401  2146.20  272.146  156.135   10.517  160.781   10.673 -4.645676 14.98415 
1 1 1   -4  -11   11 o   86.252   7.8803  611.836  107.215  574.344  114.977  861.719  296.829   83.238   8.7932   95.678   20.090 -12.43983 21.93014 
1 1 1   -4  -11   12 o   45.263   19.539   56.938  257.442   0.0000   0.0000   56.938  257.442  ?   ?    45.263   19.539 0.000000 19.53895 
1 1 1   -4  -11   13 o   42.759   6.3353  151.689   41.901  188.734   63.537  123.179   55.739   47.081   8.7839   37.785   9.3091 9.296261 12.79903 
1 1 1   -4  -11   14 o  125.556   7.3816  1298.21  147.177  1304.72  205.003  1291.30  211.426  123.931   10.469  122.983   10.891 0.9480820 15.10643 
1 1 1   -4  -11   15 o   62.023   5.8545  315.478   57.233  286.262   75.103  355.946   88.389   58.241   8.3212   64.873   8.7668 -6.631714 12.08711 
1 1 1   -4  -11   16 o   62.497   9.0661  333.550   87.736   0.0000   0.0000  333.550   87.736  ?   ?    62.497   9.0661 0.000000 9.066051 
1 1 1   -4  -11   17 o   28.814   8.3409   71.140   40.530  116.982   59.045   30.291   55.736   36.435   9.9014   24.212   9.6321 12.22289 13.81361 
1 1 1   -4  -11   18 o   51.181   7.0904  220.197   56.328  188.115   74.066  264.207   86.748   46.002   10.345   54.746   10.313 -8.743870 14.60735 
1 1 1   -4  -11   19 o   42.924   7.9602  158.649   52.492  156.735   72.628  160.743   75.953   41.635   10.833   42.066   11.143 -0.4309196 15.54068 
1 1 1   -4  -11   20 o   40.538   8.7083  145.869   54.628  176.896   77.430  115.118   77.084   43.583   11.106   35.536   11.719 8.047680 16.14596 
1 1 1   -4  -11   21 o   48.069   11.017  218.707   82.664  217.381   85.680  236.566  314.366   47.647   11.422   45.958   20.630 1.688770 23.58106 
1 1 1   -4  -11   22 o   48.988   8.7015  219.911   65.500  214.942   89.624  225.608   95.962   45.681   12.106   46.342   12.635 -0.6611137 17.49851 
1 1 1   -4  -10    1 o  131.453   8.5621  1395.79  178.542  1439.72  331.091  1377.78  212.009  131.459   16.129  130.232   10.290 1.226456 19.13169 
1 1 1   -4  -10    2 o  100.512   6.7996  813.704  108.369  1648.65  391.893  744.571  112.767  140.160   17.942   96.034   7.4194 44.12569 19.41517 
1 1 1   -4  -10    3 o  336.196   12.140  9170.19  651.000  9143.19  922.997  9196.92  918.328  332.274   17.477  333.354   17.331 -1.079559 24.61323 
1 1 1   -4  -10    4 o   23.953   8.5809   39.115   41.601   70.828   61.717   12.706   56.319   30.802   10.491   23.005   9.4866 7.797155 14.14412 
1 1 1   -4  -10    6 o  185.458   7.5259  2764.00  222.625  2606.59  284.746  3011.52  357.065  179.313   9.9956  192.217   11.702 -12.90355 15.38994 
1 1 1   -4  -10    7 o  302.663   11.120  7439.45  536.844  7793.33  828.500  7183.33  704.830  305.665   17.061  294.876   15.036 10.78888 22.74128 
1 1 1   -4  -10    8 o   86.587   9.1274  612.677  124.158   0.0000   0.0000  612.677  124.158  ?   ?    86.587   9.1274 0.000000 9.127398 
1 1 1   -4  -10    9 o  159.299   7.4737  2046.17  189.896  2207.53  268.049  1883.59  269.061  164.362   10.276  151.421   11.220 12.94124 15.21490 
1 1 1   -4  -10   10 o   83.958   5.4571  568.498   72.682  644.380  114.683  517.558   93.962   88.820   8.1872   79.690   7.4798 9.129974 11.08956 
1 1 1   -4  -10   11 o   82.076   7.0014  548.594   90.781  599.301  229.244  539.163   98.864   81.590   18.090   81.180   7.7285 0.4097672 19.67178 
1 1 1   -4  -10   12 o   45.620   5.9769  170.766   42.445  168.607   61.111  172.779   58.997   44.640   8.8952   45.303   8.4762 -0.6631584 12.28700 
1 1 1   -4  -10   13 o   40.935   6.3116  138.826   39.885  142.117   57.470  135.768   55.400   40.776   9.0704   39.868   8.9334 0.9081993 12.73102 
1 1 1   -4  -10   14 o   96.157   9.3235  774.152  141.201  847.086  162.582  550.281  284.845  100.095   10.332   73.283   22.343 26.81194 24.61595 
1 1 1   -4  -10   15 f   85.222   5.8813  592.575   79.456  532.802  105.823  669.820  120.299   79.835   8.4382   89.562   8.5240 -9.726791 11.99423 
1 1 1   -4  -10   16 o   79.707   5.9281  519.640   74.826  423.380   89.358  745.536  136.888   71.152   8.0132   94.001   9.2497 -22.84823 12.23797 
1 1 1   -4  -10   17 o   47.122   9.7694  193.944   71.017   0.0000   0.0000  193.944   71.017  ?   ?    47.122   9.7694 0.000000 9.769428 
1 1 1   -4  -10   18 o  119.475   8.0790  1195.70  153.052  1233.23  217.734  1159.04  215.186  118.341   11.688  114.449   11.965 3.892052 16.72612 
1 1 1   -4  -10   19 o   36.225   8.4679  114.225   48.049  112.349   66.106  116.326   69.962   35.683   10.738   36.271   11.076 -0.5881615 15.42658 
1 1 1   -4  -10   20 o   89.981   7.0393  676.578  100.223  712.137  146.480  645.278  137.427   90.002   10.395   85.740   10.252 4.261925 14.60016 
1 1 1   -4  -10   21 o   26.223   9.4041   54.699   49.978   53.012   65.765   57.006   76.892   27.414   10.593   28.837   11.363 -1.423086 15.53512 
1 1 1   -4  -10   22 o   34.518   11.558  112.748   74.895  105.113   77.469  221.933  292.960   33.620   11.740   44.411   19.927 -10.79029 23.12821 
1 1 1   -4  -10   23 o   24.450   9.7237   42.762   56.784   9.4057   83.764   71.128   77.243   24.354   10.809   28.886   11.387 -4.532024 15.70016 
1 1 1   -4   -9    1 o  232.212   10.092  4338.77  373.793  5230.47  895.259  4150.50  411.365  249.611   22.736  226.560   11.420 23.05116 25.44270 
1 1 1   -4   -9    2 o  218.121   9.9560  3826.90  346.375  3787.50  589.221  3847.71  428.169  214.489   17.372  217.872   12.372 -3.382904 21.32741 
1 1 1   -4   -9    3 o   69.035   5.8358  383.912   63.657  389.960   91.660  378.276   88.475   69.201   8.4818   68.170   8.3088 1.031197 11.87339 
1 1 1   -4   -9    4 o  140.782   6.3486  1586.37  142.557  1580.28  201.894  1592.43  201.320  139.956   9.0934  140.507   9.0309 -0.5504913 12.81587 
1 1 1   -4   -9    5 o  106.902   6.4753  918.349  109.891  930.693  153.544  905.387  157.344  107.236   9.0617  105.693   9.4324 1.542816 13.07999 
1 1 1   -4   -9    6 o  306.175   11.205  7571.26  547.214  7333.27  724.509  7887.33  834.942  299.380   15.223  309.569   16.974 -10.18924 22.80024 
1 1 1   -4   -9    7 o  383.959   13.676 12000.44  837.562 12083.21  1198.33 11921.37  1171.12  380.626   19.807  378.339   19.473 2.287048 27.77592 
1 1 1   -4   -9    8 o   81.991   15.528  568.978  195.633  568.978  195.633   0.0000   0.0000   81.991   15.528  ?   ?  0.000000 15.52769 
1 1 1   -4   -9    9 o  110.290   8.1100  984.343  141.666  965.775  234.307  995.041  177.857  107.731   13.964  110.428   10.213 -2.697250 17.30074 
1 1 1   -4   -9   10 o  274.860   10.235  6132.23  448.689  6189.94  644.568  6077.97  624.971  273.168   14.849  270.912   14.516 2.256195 20.76574 
1 1 1   -4   -9   11 o   98.040   8.0015  781.943  124.033   0.0000   0.0000  781.943  124.033  ?   ?    98.040   8.0015 0.000000 8.001480 
1 1 1   -4   -9   12 o  128.519   6.0151  1330.03  123.303  1301.30  168.568  1363.08  180.830  126.280   8.4172  129.109   8.8342 -2.828415 12.20216 
1 1 1   -4   -9   13 o  157.677   7.1895  2016.74  180.814  1914.66  240.359  2149.81  274.435  152.170   9.9578  160.807   10.762 -8.636795 14.66194 
1 1 1   -4   -9   14 o  121.523   6.8555  1203.77  132.339  1204.78  205.199  1203.05  173.163  119.656   10.870  120.518   9.0748 -0.8627167 14.16032 
1 1 1   -4   -9   15 f   97.607   8.8357  793.832  136.068  825.949  155.501  688.887  281.091   99.003   9.9836   82.982   21.169 16.02097 23.40512 
1 1 1   -4   -9   16 o   64.663   5.8692  342.286   59.874  286.725   76.058  432.828   97.092   58.324   8.4196   71.777   8.6553 -13.45281 12.07488 
1 1 1   -4   -9   17 o   44.721   6.6454  166.898   45.962  144.460   60.905  196.581   70.049   40.723   9.5432   47.642   9.5507 -6.919083 13.50140 
1 1 1   -4   -9   18 o   29.437   8.2463   74.365   40.264   85.115   56.598   63.350   57.292   31.650   10.010   28.588   10.088 3.062019 14.21170 
1 1 1   -4   -9   19 o   55.988   6.7924  261.620   59.416  275.913   84.100  247.378   83.953   56.295   9.7173   52.972   10.307 3.323727 14.16563 
1 1 1   -4   -9   20 o   99.071   7.0197  815.623  110.207  778.229  148.149  861.955  164.908   94.890   9.9357   99.419   10.561 -4.529358 14.50009 
1 1 1   -4   -9   21 o   63.751   7.1145  343.452   71.109  324.283   92.671  370.900  110.890   60.362   9.9736   63.736   11.323 -3.373642 15.08893 
1 1 1   -4   -9   22 o   34.895   9.8199  111.904   56.962  115.275   74.481  107.153   88.410   35.169   11.516   34.488   12.490 0.6812668 16.98841 
1 1 1   -4   -9   23 o   41.681   10.026  165.986   65.840  187.221   89.527  140.974   97.166   42.543   12.420   36.976   13.128 5.567017 18.07221 
1 1 1   -4   -8    1 o  384.153   15.927 11974.68  975.894 13332.25  2076.04 11589.61  1105.67  392.924   33.443  376.848   18.395 16.07629 38.16845 
1 1 1   -4   -8    2 o  155.316   7.9706  1937.24  196.791  1813.67  301.345  2029.11  259.852  149.443   12.765  158.600   10.328 -9.157120 16.41988 
1 1 1   -4   -8    3 o  225.330   8.5593  4069.79  307.627  4252.73  471.106  3933.80  406.178  229.245   12.937  220.778   11.575 8.467026 17.35907 
1 1 1   -4   -8    4 o  161.567   6.4546  2087.99  166.336  2237.21  261.886  1987.08  215.352  166.620   9.8986  157.200   8.6217 9.419876 13.12694 
1 1 1   -4   -8    6 o  318.272   11.563  8164.90  586.988  7972.54  791.708  8399.71  874.742  312.639   15.929  320.349   17.182 -7.709839 23.43005 
1 1 1   -4   -8    7 o   88.260   5.1657  624.808   72.404  650.747  105.351  601.589   99.673   89.813   7.4206   86.347   7.3057 3.466240 10.41336 
1 1 1   -4   -8    8 o   53.809   6.1438  234.751   51.784  253.139   74.299  217.381   72.214   55.485   8.6799   51.240   9.1725 4.244717 12.62833 
1 1 1   -4   -8    9 o  114.808   7.6711  1062.69  139.665   0.0000   0.0000  1062.69  139.665  ?   ?   114.808   7.6711 0.000000 7.671081 
1 1 1   -4   -8   10 o  245.001   10.788  4860.76  421.570  4808.55  721.687  4887.80  519.400  239.212   19.073  244.350   13.378 -5.137589 23.29688 
1 1 1   -4   -8   11 f   65.895   7.3911  353.552   76.345  440.127  187.726  336.395   83.567   71.363   16.775   64.065   8.3788 7.297737 18.75148 
1 1 1   -4   -8   12 o   88.323   5.5483  628.454   77.766  643.884  111.795  613.989  108.245   88.938   7.9652   86.847   7.9006 2.090630 11.21888 
1 1 1   -4   -8   13 o   48.196   5.8309  189.572   43.913  163.401   62.707  214.757   61.514   43.984   9.2325   50.920   7.8244 -6.935776 12.10206 
1 1 1   -4   -8   14 o  111.296   6.1948  1003.57  109.534  916.186  152.371  1097.01  157.569  105.344   9.1595  115.557   8.6107 -10.21274 12.57139 
1 1 1   -4   -8   15 o   62.121   5.9389  315.007   58.128  335.826   85.098  296.795   79.590   63.382   8.6428   59.525   8.6348 3.857117 12.21714 
1 1 1   -4   -8   16 o   51.083   6.2402  215.066   49.787  213.153   68.767  217.173   72.176   50.046   8.9430   50.401   9.3214 -0.3551559 12.91770 
1 1 1   -4   -8   17 o   48.513   6.5273  195.299   49.227  229.819   72.176  165.274   67.312   51.860   9.0550   43.560   9.9113 8.300198 13.42481 
1 1 1   -4   -8   18 o   58.844   6.2166  285.608   57.464  258.841   76.448  320.376   87.129   54.995   9.0285   61.234   9.2056 -6.238506 12.89412 
1 1 1   -4   -8   19 o   51.794   6.7908  224.071   54.749  209.089   73.494  242.753   82.067   48.893   9.7658   52.608   10.148 -3.715061 14.08375 
1 1 1   -4   -8   20 o   80.573   6.9716  539.549   88.713  587.188  129.611  497.561  121.682   82.349   10.078   75.558   10.370 6.791710 14.46058 
1 1 1   -4   -8   21 f   49.857   7.9544  212.898   61.130  255.833   86.674  170.401   86.230   53.506   10.531   42.960   12.080 10.54659 16.02545 
1 1 1   -4   -8   22 o   54.154   7.8764  253.795   66.040  228.762   86.614  288.556  102.065   49.464   11.234   55.230   11.934 -5.766060 16.39007 
1 1 1   -4   -8   23 o   51.217   9.2804  238.427   73.022  330.949  103.918  148.180  102.632   58.759   11.500   38.470   13.509 20.28932 17.74063 
1 1 1   -4   -8   24 o   56.508   8.6639  293.895   75.598  376.799  122.359  242.711   96.143   59.082   13.304   47.787   12.479 11.29513 18.24065 
1 1 1   -4   -7    1 o  152.423   6.8374  1858.73  166.230  3087.55  593.058  1753.96  173.172  193.379   19.493  148.030   7.3343 45.34932 20.82741 
1 1 1   -4   -7    2 o  211.883   9.4326  3602.22  318.782  3750.10  596.081  3542.98  377.265  213.901   17.628  209.555   11.329 4.345490 20.95492 
1 1 1   -4   -7    3 o  312.824   11.335  7872.75  565.550  8251.97  877.329  7603.12  739.766  317.970   17.364  306.379   15.138 11.59167 23.03642 
1 1 1   -4   -7    4 o  213.592   7.8797  3653.51  268.449  3605.40  371.192  3706.27  388.702  211.477   11.043  214.345   11.410 -2.868469 15.87895 
1 1 1   -4   -7    5 o  122.682   5.3757  1202.65  105.192  1257.48  157.120  1158.11  141.614  125.059   7.9177  120.055   7.4319 5.003128 10.85923 
1 1 1   -4   -7    6 o   67.889   6.9176  372.558   73.860   0.0000   0.0000  372.558   73.860  ?   ?    67.889   6.9176 0.000000 6.917609 
1 1 1   -4   -7    7 o  169.684   9.4206  2317.91  253.965  2317.91  253.965   0.0000   0.0000  169.684   9.4206  ?   ?  0.000000 9.420570 
1 1 1   -4   -7    8 o  203.858   11.229  3357.50  363.711  3538.74  555.712  3221.69  481.056  207.643   16.926  198.583   15.306 9.059189 22.82013 
1 1 1   -4   -7    9 o   70.500   5.3425  399.684   59.629  464.669   93.617  355.319   77.350   75.717   7.8665   66.167   7.4592 9.549179 10.84075 
1 1 1   -4   -7   10 o  150.494   7.0822  1815.84  170.001  1635.64  231.322  2027.47  250.678  142.058   10.278  158.306   9.9789 -16.24785 14.32563 
1 1 1   -4   -7   11 o  390.254   14.294 12466.42  889.768 12131.66  1186.05 12897.35  1345.66  380.253   19.622  389.943   21.722 -9.689056 29.27217 
1 1 1   -4   -7   12 o   69.143   5.4661  385.447   59.792  320.787   81.488  460.862   88.005   62.536   8.3804   75.334   7.4204 -12.79805 11.19341 
1 1 1   -4   -7   13 o   74.967   8.6515  461.019  101.551   0.0000   0.0000  461.019  101.551  ?   ?    74.967   8.6515 0.000000 8.651529 
1 1 1   -4   -7   14 o   24.758   7.5791   49.813   32.735   51.362   47.584   48.421   45.103   26.417   9.2026   25.694   8.9590 0.7234192 12.84337 
1 1 1   -4   -7   15 o   95.904   7.1787  751.030  109.016  930.819  182.835  651.853  135.795  105.247   11.057   88.413   9.7939 16.83338 14.77065 
1 1 1   -4   -7   16 o   57.768   6.0927  273.388   55.292  308.837   82.119  243.990   74.783   60.646   8.7418   53.680   9.0566 6.966393 12.58731 
1 1 1   -4   -7   17 o   72.327   6.0015  427.788   68.610  395.090   91.530  469.724  103.656   68.620   8.5480   74.769   8.8644 -6.148460 12.31447 
1 1 1   -4   -7   18 o   31.768   8.0347   86.616   40.740   83.489   54.902   90.448   60.775   31.467   9.8459   32.730   10.375 -1.263876 14.30330 
1 1 1   -4   -7   19 o  120.158   7.6071  1199.11  145.041  1164.95  198.889  1237.91  211.973  116.077   10.869  119.340   11.269 -3.263336 15.65661 
1 1 1   -4   -7   20 o   30.699   11.181   71.888   70.997   0.0000   0.0000   71.888   70.997  ?   ?    30.699   11.181 0.000000 11.18068 
1 1 1   -4   -7   21 o   87.268   6.9911  633.461   96.495  694.984  147.399  587.321  127.650   89.181   10.568   82.335   9.9197 6.845757 14.49413 
1 1 1   -4   -7   22 o   34.070   9.7229  104.341   55.439   68.978   70.878  160.075   88.980   29.834   11.118   41.123   12.476 -11.28859 16.71124 
1 1 1   -4   -7   23 o   22.081   9.2722   16.355   55.236  -4.2639   70.697   48.664   88.497   22.581   9.9803   28.844   11.893 -6.262476 15.52550 
1 1 1   -4   -7   24 o   38.952   13.009  162.751   94.888  162.751   94.888   0.0000   0.0000   38.952   13.009  ?   ?  0.000000 13.00949 
1 1 1   -4   -6    1 o  237.578   10.263  4543.61  388.913  4863.02  765.573  4432.51  451.513  241.920   20.020  233.920   12.143 7.999939 23.41509 
1 1 1   -4   -6    2 f  308.285   12.969  7694.13  637.730  7185.59  923.791  8157.14  881.470  294.436   19.785  315.001   17.615 -20.56577 26.49032 
1 1 1   -4   -6    3 o  162.624   6.5917  2117.20  170.983  2183.78  255.866  2063.48  229.835  164.499   9.7961  160.030   9.0413 4.469162 13.33071 
1 1 1   -4   -6    4 o  107.010   5.0144  915.156   85.588  968.841  129.436  873.445  114.090  109.718   7.4402  104.220   6.9023 5.497856 10.14878 
1 1 1   -4   -6    5 o  166.737   6.4214  2224.19  170.778  2313.68  257.166  2153.59  228.415  169.471   9.5527  163.613   8.7848 5.857819 12.97789 
1 1 1   -4   -6    6 o   56.584   6.3485  259.262   56.308  267.354   64.977  234.859  112.836   57.340   7.2677   52.918   13.365 4.422157 15.21316 
1 1 1   -4   -6    7 o  132.735   5.5740  1408.05  118.010  1458.04  175.151  1366.50  159.700  134.661   8.1936  130.411   7.7119 4.249802 11.25202 
1 1 1   -4   -6    8 o  129.194   5.6848  1334.15  117.146  1304.51  160.086  1368.33  171.881  127.373   7.9189  130.411   8.3064 -3.038109 11.47626 
1 1 1   -4   -6    9 o  258.010   13.732  5400.78  563.069   0.0000   0.0000  5400.78  563.069  ?   ?   258.010   13.732 0.000000 13.73171 
1 1 1   -4   -6   10 o   72.628   6.8361  426.147   78.260  359.077   82.726  997.480  241.445   66.443   7.9647  110.008   14.084 -43.56476 16.17980 
1 1 1   -4   -6   11 o   64.162   8.6553  336.802   86.318  336.802   86.318   0.0000   0.0000   64.162   8.6553  ?   ?  0.000000 8.655309 
1 1 1   -4   -6   12 o  224.540   9.8799  4073.61  353.845  4022.44  587.413  4102.75  443.298  219.842   16.881  224.169   12.447 -4.326569 20.97360 
1 1 1   -4   -6   13 o  122.696   10.771  1233.23  208.655  1233.23  208.655   0.0000   0.0000  122.696   10.771  ?   ?  0.000000 10.77085 
1 1 1   -4   -6   14 o  144.249   12.190  1728.31  277.843   0.0000   0.0000  1728.31  277.843  ?   ?   144.249   12.190 0.000000 12.19008 
1 1 1   -4   -6   15 o   56.380   5.6973  258.611   50.532  247.134   72.753  269.308   70.240   54.403   8.6756   57.037   7.9357 -2.634480 11.75758 
1 1 1   -4   -6   16 o  125.896   6.7834  1290.97  135.712  1216.97  196.288  1358.74  187.844  120.595   10.303  128.035   9.2606 -7.439606 13.85356 
1 1 1   -4   -6   17 o   38.383   7.1733  124.070   42.302  130.152   59.432  117.824   60.224   38.788   9.6465   36.915   9.9865 1.873505 13.88468 
1 1 1   -4   -6   18 o   61.564   6.2081  311.606   60.128  310.788   84.484  312.446   85.596   60.507   9.0303   60.631   9.1344 -0.1242981 12.84464 
1 1 1   -4   -6   19 o   30.778   8.6423   81.380   44.170  108.609   61.818   52.980   63.133   35.318   10.323   27.885   10.473 7.432388 14.70551 
1 1 1   -4   -6   20 f  105.603   7.3219  926.438  122.567  1011.30  190.595  866.596  160.049  107.514   11.282  100.311   10.143 7.203438 15.17121 
1 1 1   -4   -6   21 o  118.070   11.740  1231.61  218.158   0.0000   0.0000  1231.61  218.158  ?   ?   118.070   11.740 0.000000 11.73988 
1 1 1   -4   -6   22 o   43.285   8.8059  164.662   58.727  158.117   77.982  173.238   89.261   41.412   11.431   43.000   12.358 -1.588112 16.83431 
1 1 1   -4   -6   23 o   85.473   7.5510  625.003  101.884  612.633  136.122  640.761  153.635   81.987   10.661   82.539   12.023 -0.5521393 16.06912 
1 1 1   -4   -6   24 o   35.453   10.857  122.647   67.160   95.602   86.023  164.865  107.477   32.261   12.201   39.284   13.822 -7.023022 18.43678 
1 1 1   -4   -5    1 o  104.926   11.028  899.927  181.796  899.927  181.796   0.0000   0.0000  104.926   11.028  ?   ?  0.000000 11.02765 
1 1 1   -4   -5    2 o  257.080   11.003  5346.08  451.170  5228.03  734.497  5417.61  571.748  250.414   18.521  257.330   13.982 -6.915833 23.20607 
1 1 1   -4   -5    3 o   57.358   6.7320  267.304   60.418  243.476   96.983  282.416   77.237   53.831   11.635   58.672   8.5010 -4.840969 14.40944 
1 1 1   -4   -5    4 o  128.817   7.9727  1337.55  163.007  1186.08  176.229  2234.78  428.921  121.055   9.1958  164.182   16.607 -43.12755 18.98325 
1 1 1   -4   -5    5 o  348.695   12.722  9852.57  707.590 10002.79  1032.56  9719.56  971.590  347.730   18.685  343.328   17.803 4.401917 25.80886 
1 1 1   -4   -5    6 o  134.304   7.9332  1451.31  169.188  1451.31  169.188   0.0000   0.0000  134.304   7.9332  ?   ?  0.000000 7.933155 
1 1 1   -4   -5    7 o  143.471   5.9160  1645.89  135.382  1657.63  193.359  1634.60  189.613  143.537   8.4833  142.548   8.3763 0.9883575 11.92180 
1 1 1   -4   -5    8 o  205.524   7.7529  3382.55  254.151  3306.89  343.351  3474.24  377.987  202.569   10.664  207.479   11.466 -4.910660 15.65898 
1 1 1   -4   -5    9 o  153.078   7.0681  1875.36  172.576  1698.24  241.762  2059.38  246.424  144.989   10.526  159.877   9.7094 -14.88783 14.32009 
1 1 1   -4   -5   10 o  134.581   6.3062  1449.01  135.370  1258.43  154.427  2081.35  281.295  125.079   7.7791  160.403   11.062 -35.32394 13.52367 
1 1 1   -4   -5   11 o   38.772   5.9169  123.023   35.432   94.789   50.784  149.804   49.459   33.792   9.1825   42.600   7.5556 -8.808079 11.89146 
1 1 1   -4   -5   12 o  254.479   13.632  5290.93  551.301  5920.66  944.446  4965.45  678.984  263.861   22.661  244.610   17.519 19.25035 28.64275 
1 1 1   -4   -5   13 o  127.682   6.4880  1311.57  131.697  1198.28  187.068  1422.91  185.439  121.352   9.7469  132.528   8.8230 -11.17634 13.14714 
1 1 1   -4   -5   14 o   65.286   6.3761  345.880   65.548  505.650  116.716  272.272   79.221   78.368   9.5337   57.318   8.9585 21.05040 13.08234 
1 1 1   -4   -5   15 o  111.890   10.294  1035.69  181.659   0.0000   0.0000  1035.69  181.659  ?   ?   111.890   10.294 0.000000 10.29427 
1 1 1   -4   -5   16 o  122.454   6.7919  1219.54  132.137  1237.30  211.960  1208.25  168.995  121.438   11.064  121.089   8.8103 0.3492432 14.14355 
1 1 1   -4   -5   17 o   27.577   8.0781   63.692   37.816   77.530   53.019   49.362   53.952   30.632   9.6885   26.640   9.7398 3.992119 13.73793 
1 1 1   -4   -5   18 o   67.350   6.3300  372.517   67.202  415.983  100.763  337.696   90.189   70.125   9.2332   63.078   9.2379 7.046749 13.06101 
1 1 1   -4   -5   19 o   53.175   9.6335  244.045   78.698  244.045   78.698   0.0000   0.0000   53.175   9.6335  ?   ?  0.000000 9.633490 
1 1 1   -4   -5   20 o   81.824   6.7201  553.440   86.930  629.867  135.975  500.610  113.051   85.480   10.173   76.489   9.4686 8.990784 13.89745 
1 1 1   -4   -5   21 o   66.166   7.0473  365.118   73.231  349.809   99.085  383.546  108.711   63.322   10.153   66.076   10.679 -2.753399 14.73558 
1 1 1   -4   -5   22 o   71.698   7.3299  432.132   82.646  565.320  134.339  351.028  104.831   79.870   10.824   62.665   10.883 17.20481 15.34921 
1 1 1   -4   -5   23 o   73.963   7.5493  467.633   87.813  494.106  122.661  439.802  125.768   73.656   10.758   68.471   11.951 5.185326 16.07966 
1 1 1   -4   -5   24 o   49.435   9.6579  226.397   73.422  243.395   96.897  203.479  112.513   49.167   12.367   43.521   14.149 5.646080 18.79239 
1 1 1   -4   -4    1 o   94.087   7.3214  714.904  109.008  713.519  154.313  716.283  154.008   93.376   10.546   93.569   10.500 -0.1938324 14.88194 
1 1 1   -4   -4    2 o   92.339   10.145  696.691  146.961  696.691  146.961   0.0000   0.0000   92.339   10.145  ?   ?  0.000000 10.14539 
1 1 1   -4   -4    3 o   54.211   4.6836  236.769   40.100  260.579   58.444  215.589   55.122   56.628   6.5940   51.386   6.8996 5.241882 9.543914 
1 1 1   -4   -4    4 o  292.689   10.363  6923.65  483.781  6627.00  618.961  7389.41  775.567  284.983   13.617  299.059   16.321 -14.07605 21.25527 
1 1 1   -4   -4    5 o  397.516   21.132 13309.32  1335.08 13309.32  1335.08   0.0000   0.0000  397.516   21.132  ?   ?  0.000000 21.13244 
1 1 1   -4   -4    6 o   48.603   4.2429  190.191   32.563  198.376   47.201  182.758   44.981   49.402   6.1213   47.391   6.0916 2.010830 8.635900 
1 1 1   -4   -4    7 f  302.575   15.609  7479.05  750.744  8950.49  1466.36  6956.34  873.975  322.224   28.836  290.130   18.991 32.09399 34.52757 
1 1 1   -4   -4    8 o  187.775   14.681  2873.75  436.202   0.0000   0.0000  2873.75  436.202  ?   ?   187.775   14.681 0.000000 14.68093 
1 1 1   -4   -4    9 o  140.595   6.5087  1581.00  145.958  1381.19  181.411  1947.75  245.779  130.973   8.7340  155.439   9.9658 -24.46570 13.25144 
1 1 1   -4   -4   10 o  112.773   5.8685  1019.52  105.195  908.869  146.705  1136.61  150.920  106.106   8.7464  118.840   8.0086 -12.73464 11.85900 
1 1 1   -4   -4   11 o  101.767   5.6776  830.790   91.792  742.297  127.720  925.333  132.014   95.818   8.4432  107.160   7.7766 -11.34191 11.47883 
1 1 1   -4   -4   12 o   24.059   7.2408   46.775   30.058   35.428   43.351   57.282   41.714   23.655   8.7182   26.979   8.6001 -3.323463 12.24622 
1 1 1   -4   -4   13 o   46.370   8.1132  177.933   57.821  151.532   61.940  356.882  161.260   42.525   9.3834   64.577   15.788 -22.05224 18.36610 
1 1 1   -4   -4   14 o  192.458   10.618  3021.77  324.693  2992.44  450.757  3053.41  468.104  189.408   15.044  191.088   15.492 -1.679672 21.59440 
1 1 1   -4   -4   15 o  169.458   9.5762  2350.16  257.774  2546.95  416.813  2228.27  328.028  173.136   15.249  163.430   12.683 9.705994 19.83421 
1 1 1   -4   -4   16 o  147.770   8.6505  1791.14  203.001  1852.69  303.515  1741.32  273.065  147.771   13.010  143.869   12.009 3.901932 17.70553 
1 1 1   -4   -4   17 o  110.959   7.2207  1008.10  127.098  1181.20  219.059  920.250  156.049  117.686   11.830  105.041   9.4139 12.64491 15.11874 
1 1 1   -4   -4   18 o   92.847   6.7225  706.995   98.883  770.100  152.063  660.759  130.160   95.299   10.161   88.614   9.3500 6.684189 13.80802 
1 1 1   -4   -4   19 o   41.900   7.5819  148.648   48.806  143.484   65.837  154.947   72.717   40.464   10.203   41.918   10.807 -1.453831 14.86245 
1 1 1   -4   -4   20 o   69.671   6.6239  401.489   72.724  432.892  106.481  374.035   99.561   71.014   9.6507   65.878   9.7712 5.135788 13.73364 
1 1 1   -4   -4   21 o   83.735   7.0191  582.263   92.881  682.383  148.215  517.519  119.187   88.488   10.720   77.436   9.8746 11.05151 14.57484 
1 1 1   -4   -4   22 o   88.810   7.2701  659.332  102.081  694.659  148.387  627.591  140.653   88.909   10.677   84.464   10.679 4.445183 15.10104 
1 1 1   -4   -4   23 o   61.922   8.0030  331.013   77.194  418.421  116.844  263.312  102.831   67.421   11.263   52.377   12.485 15.04462 16.81463 
1 1 1   -4   -4   24 o  105.120   8.3868  971.640  139.450  1347.05  269.288  834.078  163.010  112.659   15.388   94.257   11.052 18.40131 18.94617 
1 1 1   -4   -3    1 o  221.027   11.950  3966.22  419.720  4181.77  653.830  3815.14  547.398  224.293   18.439  215.237   16.060 9.055740 24.45299 
1 1 1   -4   -3    2 o  339.930   14.365  9422.75  778.838  9235.02  1283.16  9532.25  980.009  328.837   24.644  339.233   18.178 -10.39578 30.62265 
1 1 1   -4   -3    3 o   56.984   7.1744  264.555   63.763  480.367  111.668  160.150   77.669   76.676   9.3225   43.669   11.121 33.00711 14.51153 
1 1 1   -4   -3    4 o  203.924   11.108  3376.02  359.939  3401.35  514.628  3351.76  503.612  202.776   16.042  201.389   15.805 1.386932 22.52021 
1 1 1   -4   -3    5 o  168.159   7.5784  2271.67  203.267  2274.74  249.915  2265.67  349.387  167.696   9.3810  166.195   13.291 1.501175 16.26847 
1 1 1   -4   -3    6 o  264.895   9.7607  5661.06  412.403  5595.00  570.512  5733.36  596.830  261.549   13.723  264.541   14.196 -2.992676 19.74521 
1 1 1   -4   -3    7 o  188.889   10.133  2884.10  304.176   0.0000   0.0000  2884.10  304.176  ?   ?   188.889   10.133 0.000000 10.13300 
1 1 1   -4   -3    8 f  180.361   7.9127  2607.93  227.632  2338.02  303.572  2954.62  344.055  169.958   11.262  191.126   11.337 -21.16829 15.97990 
1 1 1   -4   -3    9 o  239.625   18.307  4712.62  694.417   0.0000   0.0000  4712.62  694.417  ?   ?   239.625   18.307 0.000000 18.30714 
1 1 1   -4   -3   10 o  204.271   8.9401  3346.32  291.284  3165.60  446.539  3480.18  384.305  197.339   14.283  207.598   11.653 -10.25899 18.43392 
1 1 1   -4   -3   11 o   35.595   6.2781  104.350   34.341  110.967   52.559   99.421   45.362   36.469   9.0727   34.526   8.3324 1.943211 12.31836 
1 1 1   -4   -3   12 o  164.830   9.2182  2191.64  241.381  2333.96  379.508  2094.95  312.808  168.823   14.226  160.423   12.319 8.400620 18.81863 
1 1 1   -4   -3   13 o   82.124   6.1309  543.375   79.729  542.151  112.952  544.590  112.557   81.590   8.8197   81.787   8.7647 -0.1966934 12.43412 
1 1 1   -4   -3   14 o   29.448   7.8106   72.324   37.288   96.578   55.107   51.841   50.641   34.099   9.6808   26.956   9.4875 7.142862 13.55472 
1 1 1   -4   -3   15 o   57.542   6.2132  269.476   56.120  375.091   95.159  213.153   69.491   67.356   9.0896   50.512   8.9530 16.84426 12.75837 
1 1 1   -4   -3   16 o   69.765   8.7572  403.463   95.299   0.0000   0.0000  403.463   95.299  ?   ?    69.765   8.7572 0.000000 8.757200 
1 1 1   -4   -3   17 o  117.957   7.4692  1139.88  139.803  1238.92  221.093  1073.90  180.459  120.795   11.619  113.247   10.096 7.547333 15.39240 
1 1 1   -4   -3   18 o   32.723   8.1496   91.629   42.375  104.219   59.227   78.425   60.653   34.828   10.083   31.138   10.401 3.690029 14.48633 
1 1 1   -4   -3   19 o   65.891   6.6601  358.246   69.035  473.376  113.970  291.521   86.764   74.500   9.8312   58.284   9.6722 16.21636 13.79140 
1 1 1   -4   -3   20 o  145.694   13.263  1894.97  304.837  1894.97  304.837   0.0000   0.0000  145.694   13.263  ?   ?  0.000000 13.26298 
1 1 1   -4   -3   21 o   75.210   7.0596  470.513   83.697  632.550  144.526  388.749  102.664   85.065   10.903   66.979   9.9089 18.08681 14.73282 
1 1 1   -4   -3   22 o   81.964   10.735  590.928  136.965   0.0000   0.0000  590.928  136.965  ?   ?    81.964   10.735 0.000000 10.73454 
1 1 1   -4   -3   23 o   92.806   7.6959  733.924  112.893  872.287  182.713  648.484  143.579   96.967   12.075   84.586   10.895 12.38104 16.26394 
1 1 1   -4   -3   24 f   89.622   8.3393  705.333  117.841  1044.63  223.486  574.669  138.688  101.123   14.251   77.752   11.533 23.37108 18.33302 
1 1 1   -4   -2    1 o  161.905   9.1670  2112.57  235.760  2132.35  339.415  2094.14  327.723  161.749   13.273  160.375   12.921 1.374710 18.52373 
1 1 1   -4   -2    2 o  228.365   9.8289  4195.51  358.015  4075.28  579.635  4269.68  455.229  222.782   16.428  229.439   12.486 -6.657669 20.63456 
1 1 1   -4   -2    3 o  314.691   11.428  7998.86  573.611  8204.16  859.575  7834.04  770.183  315.803   17.129  309.354   15.660 6.449066 23.20838 
1 1 1   -4   -2    4 o   89.518   6.1750  644.831   87.628  644.831   87.628   0.0000   0.0000   89.518   6.1750  ?   ?  0.000000 6.174952 
1 1 1   -4   -2    5 o  115.812   4.9822  1072.94   92.033  1112.59  137.201  1040.50  124.093  117.495   7.3581  113.687   6.8758 3.808311 10.07063 
1 1 1   -4   -2    6 o  133.240   7.7911  1431.43  164.856  1334.04  203.580  1616.94  280.978  128.143   10.041  140.433   12.681 -12.29022 16.17456 
1 1 1   -4   -2    7 o  152.861   8.6587  1885.24  210.247   0.0000   0.0000  1885.24  210.247  ?   ?   152.861   8.6587 0.000000 8.658734 
1 1 1   -4   -2    8 f  366.445   15.375 10940.96  898.669 10161.78  1295.52 11663.63  1247.65  347.598   23.505  374.442   20.975 -26.84464 31.50265 
1 1 1   -4   -2    9 o   84.657   5.2079  574.856   69.981  635.964  127.240  548.356   83.792   88.565   9.1386   82.549   6.4143 6.016434 11.16501 
1 1 1   -4   -2   10 o   26.322   8.5973   53.353   41.521   0.0000   0.0000   53.353   41.521  ?   ?    26.322   8.5973 0.000000 8.597297 
1 1 1   -4   -2   11 o   91.788   6.3048  677.122   91.745  707.097  136.816  652.630  123.672   93.395   9.3083   89.779   8.7475 3.616501 12.77355 
1 1 1   -4   -2   12 o  199.013   10.715  3202.18  338.866  3685.07  608.510  2985.12  407.980  210.911   18.269  191.377   13.451 19.53412 22.68656 
1 1 1   -4   -2   13 o  191.736   10.491  2979.55  319.612  3142.02  496.775  2864.81  417.492  194.830   16.131  186.789   14.117 8.040207 21.43607 
1 1 1   -4   -2   14 o   99.030   9.5736  800.585  149.333  800.585  149.333   0.0000   0.0000   99.030   9.5736  ?   ?  0.000000 9.573585 
1 1 1   -4   -2   15 o  201.642   10.971  3340.65  351.528  4021.62  676.907  3089.18  411.344  214.280   20.038  192.447   13.486 21.83290 24.15338 
1 1 1   -4   -2   16 o   29.385   7.9239   72.598   37.988  115.925   55.709   34.940   51.936   36.915   9.4279   24.654   9.4428 12.26091 13.34363 
1 1 1   -4   -2   17 o  102.550   7.0122  859.538  114.011  1139.74  221.380  758.394  133.006  115.511   12.200   95.620   8.8202 19.89194 15.05466 
1 1 1   -4   -2   18 o   85.102   6.5474  593.264   88.192  669.864  139.406  542.151  113.876   88.968   9.9969   80.373   9.0397 8.594269 13.47794 
1 1 1   -4   -2   19 o   75.233   6.5199  465.357   77.464  496.545  113.335  438.013  106.122   76.502   9.4920   71.787   9.5017 4.714905 13.43054 
1 1 1   -4   -2   20 o   54.504   9.8322  257.865   82.331  257.865   82.331   0.0000   0.0000   54.504   9.8322  ?   ?  0.000000 9.832153 
1 1 1   -4   -2   21 o   63.374   7.0315  334.940   69.879  348.183   98.202  321.356   99.458   63.259   10.070   60.403   10.715 2.855480 14.70486 
1 1 1   -4   -2   22 o   44.998   12.366  186.895   91.492   0.0000   0.0000  186.895   91.492  ?   ?    44.998   12.366 0.000000 12.36574 
1 1 1   -4   -2   23 o  104.485   8.1564  936.080  134.854  1460.04  295.271  797.984  151.587  120.183   15.785   94.598   10.208 25.58456 18.79823 
1 1 1   -4   -2   24 o   54.337   9.5546  269.696   79.786  347.939  112.658  190.960  113.012   59.583   12.263   42.612   14.197 16.97122 18.75971 
1 1 1   -4   -1    1 o  232.110   12.359  4360.28  455.899  4572.80  705.338  4207.79  597.481  235.445   18.942  226.662   16.643 8.782623 25.21493 
1 1 1   -4   -1    2 o  189.604   8.2726  2883.11  250.183  2863.18  418.760  2894.17  311.982  187.448   14.110  189.391   10.367 -1.942505 17.50874 
1 1 1   -4   -1    3 o  219.096   8.1729  3851.13  285.612  4131.58  459.758  3674.89  364.471  225.608   12.829  213.302   10.747 12.30629 16.73610 
1 1 1   -4   -1    4 o  130.548   5.3464  1363.16  111.326  1455.11  173.946  1299.36  144.886  134.378   8.1541  127.109   7.1756 7.268745 10.86184 
1 1 1   -4   -1    5 o  413.175   14.856 13975.25  979.075 13782.79  1345.15 14192.09  1427.79  404.782   20.906  409.703   21.928 -4.921570 30.29695 
1 1 1   -4   -1    6 o  178.691   9.7587  2585.06  277.088   0.0000   0.0000  2585.06  277.088  ?   ?   178.691   9.7587 0.000000 9.758734 
1 1 1   -4   -1    7 o  163.460   7.3449  2144.46  191.497  2035.61  290.808  2227.80  254.454  158.103   11.613  165.952   9.6547 -7.849274 15.10229 
1 1 1   -4   -1    8 o   82.532   5.9179  547.820   77.387  646.777  130.595  494.269   96.071   89.214   9.3149   78.115   7.8155 11.09955 12.15934 
1 1 1   -4   -1    9 o  111.918   6.9359  1006.35  123.204  1254.37  232.650  909.682  145.243  124.205   11.889  106.156   8.6532 18.04911 14.70437 
1 1 1   -4   -1   10 o   64.177   8.0899  335.095   80.971   0.0000   0.0000  335.095   80.971  ?   ?    64.177   8.0899 0.000000 8.089858 
1 1 1   -4   -1   11 o  177.205   9.5393  2528.95  268.630  3451.75  613.864  2310.38  298.754  204.403   19.048  169.044   11.143 35.35878 22.06770 
1 1 1   -4   -1   12 o  173.332   9.5287  2423.78  262.426  2871.31  487.592  2241.28  311.369  186.660   16.549  166.138   11.827 20.52164 20.34075 
1 1 1   -4   -1   13 o  233.315   12.327  4432.92  457.125  5283.31  875.606  4114.30  535.962  249.193   22.264  223.586   15.118 25.60628 26.91149 
1 1 1   -4   -1   14 o  245.927   19.428  5140.23  755.869  5140.23  755.869   0.0000   0.0000  245.927   19.428  ?   ?  0.000000 19.42780 
1 1 1   -4   -1   15 o  111.546   7.1612  1007.97  126.737  1205.59  224.366  915.373  153.587  120.507   11.825  105.735   9.1985 14.77245 14.98160 
1 1 1   -4   -1   16 o   71.230   6.1807  412.518   69.525  498.984  112.758  359.483   88.310   77.531   9.3040   65.846   8.6149 11.68417 12.67992 
1 1 1   -4   -1   17 o  126.373   7.8380  1310.94  157.209  1574.67  284.515  1195.03  188.618  135.036   13.386  119.582   9.9801 15.45387 16.69685 
1 1 1   -4   -1   18 o   48.451   6.8256  195.080   51.286  204.617   71.878  185.188   73.200   48.784   9.5793   46.168   10.211 2.616512 14.00118 
1 1 1   -4   -1   19 o   37.745   8.4636  122.509   49.697  181.124   71.230   66.913   69.371   45.572   10.068   30.248   11.047 15.32463 14.94606 
1 1 1   -4   -1   20 o   29.366   10.383   66.840   60.725   66.840   60.725   0.0000   0.0000   29.366   10.383  ?   ?  0.000000 10.38344 
1 1 1   -4   -1   21 f   70.520   7.3180  415.206   81.115  570.198  136.345  330.298  100.916   80.776   10.858   61.265   10.718 19.51082 15.25621 
1 1 1   -4   -1   22 o   34.150   10.132  102.844   59.166  104.869   77.841  100.073   91.050   34.872   11.782   34.942   12.671 -0.7074356E-01 17.30295 
1 1 1   -4   -1   23 o   27.763   10.363   58.560   61.631   74.636   78.938   33.461   98.634   30.893   11.687   28.985   12.292 1.907890 16.96100 
1 1 1   -4   -1   24 o   90.927   8.5737  732.066  122.878  1015.36  217.075  598.488  149.058   99.598   14.055   78.237   12.355 21.36075 18.71331 
1 1 1   -4    0    1 o  240.096   12.702  4666.42  484.715  4463.87  621.833  4980.08  773.796  233.516   16.808  245.461   19.936 -11.94455 26.07591 
1 1 1   -4    0    2 o  120.142   7.2221  1160.05  137.755  1195.03  204.137  1130.80  186.663  121.410   10.649  118.195   9.9950 3.215836 14.60485 
1 1 1   -4    0    3 o  179.677   14.123  2634.75  401.476  2634.75  401.476   0.0000   0.0000  179.677   14.123  ?   ?  0.000000 14.12257 
1 1 1   -4    0    4 o  210.567   16.333  3650.92  544.260  3650.92  544.260   0.0000   0.0000  210.567   16.333  ?   ?  0.000000 16.33283 
1 1 1   -4    0    5 o  127.387   6.0730  1299.90  123.394  1264.12  202.694  1320.97  155.537  124.703   10.282  128.026   7.6518 -3.323120 12.81691 
1 1 1   -4    0    6 o  256.829   13.684  5401.68  558.527  5553.21  833.957  5278.43  752.119  256.278   20.575  250.913   18.932 5.365509 27.96023 
1 1 1   -4    0    7 o  243.058   12.425  4809.00  480.098  6733.60  1182.21  4428.91  525.371  277.895   27.013  232.491   14.236 45.40424 30.53453 
1 1 1   -4    0    8 o   95.836   9.0675  744.574  136.958  744.574  136.958   0.0000   0.0000   95.836   9.0675  ?   ?  0.000000 9.067451 
1 1 1   -4    0    9 o   96.614   6.4092  749.947   98.206  940.574  181.342  670.840  116.820  107.624   10.706   91.136   8.1214 16.48821 13.43782 
1 1 1   -4    0   10 o  201.216   10.703  3263.36  342.271  3970.41  670.702  3014.39  397.995  219.533   19.352  192.873   13.013 26.65958 23.32063 
1 1 1   -4    0   11 o  213.837   11.283  3692.86  383.474  4530.53  764.355  3411.10  443.300  233.637   20.726  204.897   13.642 28.73940 24.81302 
1 1 1   -4    0   12 o  217.123   11.520  3818.65  397.539  4531.34  752.561  3542.80  468.194  232.861   20.470  208.279   14.178 24.58261 24.90010 
1 1 1   -4    0   13 o  175.133   9.6931  2482.14  269.713  2775.38  458.969  2327.45  333.344  183.061   15.876  168.764   12.472 14.29735 20.18905 
1 1 1   -4    0   14 o   92.581   9.2210  699.781  134.354  699.781  134.354   0.0000   0.0000   92.581   9.2210  ?   ?  0.000000 9.221014 
1 1 1   -4    0   15 o   73.277   6.2260  435.252   72.079  480.530  108.914  399.967   96.146   76.351   9.1241   69.636   8.8567 6.715546 12.71575 
1 1 1   -4    0   16 o  170.398   9.6888  2394.28  262.242  2727.42  456.983  2230.71  320.215  176.693   16.402  162.744   12.430 13.94908 20.57979 
1 1 1   -4    0   17 o   37.879   7.7869  121.448   45.475  129.989   61.054  110.804   68.152   38.838   9.8432   36.111   10.911 2.726856 14.69465 
1 1 1   -4    0   18 o   65.254   6.8355  351.222   70.089  540.525  126.634  267.621   84.155   79.686   10.197   55.862   9.8024 23.82433 14.14453 
1 1 1   -4    0   19 o   98.755   7.4470  806.495  116.439  1215.35  244.533  686.611  132.415  117.125   13.327   90.156   9.3439 26.96919 16.27605 
1 1 1   -4    0   20 o   50.599   10.299  224.779   80.290  224.779   80.290   0.0000   0.0000   50.599   10.299  ?   ?  0.000000 10.29868 
1 1 1   -4    0   21 o   57.336   8.1170  278.689   72.157  395.009  111.623  195.187   94.575   67.083   10.799   46.199   12.521 20.88412 16.53479 
1 1 1   -4    0   22 o   60.989   8.4231  318.752   79.752  393.952  114.762  248.516  110.909   66.251   11.263   51.196   13.419 15.05486 17.51940 
1 1 1   -4    0   23 o   45.945   10.575  194.844   75.893  263.962  104.069  116.332  110.915   52.296   12.621   36.498   13.842 15.79777 18.73196 
1 1 1   -4    0   24 o   49.838   10.890  239.284   84.150  343.956  121.330  142.265  116.811   57.513   13.464   37.428   14.203 20.08533 19.57017 
1 1 1   -4    1    1 o  118.948   7.1359  1136.90  134.760  1096.66  179.771  1188.52  203.606  116.428   9.7708  121.084   10.651 -4.656059 14.45353 
1 1 1   -4    1    4 o  124.885   10.568  1267.38  208.539   0.0000   0.0000  1267.38  208.539  ?   ?   124.885   10.568 0.000000 10.56824 
1 1 1   -4    1    5 o  116.237   10.115  1099.10  185.655   0.0000   0.0000  1099.10  185.655  ?   ?   116.237   10.115 0.000000 10.11453 
1 1 1   -4    1    6 o  318.311   16.639  8386.65  841.845  9795.95  1581.51  7829.44  994.438  330.671   30.323  304.598   20.589 26.07266 36.65261 
1 1 1   -4    1    7 o  163.365   9.0778  2154.62  235.607  2474.59  416.361  2003.90  285.760  173.288   15.218  156.948   11.495 16.34039 19.07151 
1 1 1   -4    1    8 o  219.286   16.927  3953.34  587.459  3953.34  587.459   0.0000   0.0000  219.286   16.927  ?   ?  0.000000 16.92676 
1 1 1   -4    1    9 o  205.039   11.025  3391.43  359.237  3615.97  570.186  3243.64  462.597  210.078   17.166  199.642   14.629 10.43605 22.55435 
1 1 1   -4    1   10 o  141.231   8.1666  1603.48  183.182  1745.39  295.090  1514.51  233.653  146.564   12.750  136.830   10.794 9.734528 16.70512 
1 1 1   -4    1   11 o  350.416   18.266 10087.01  1017.38 11056.01  1714.34  9560.20  1264.04  358.031   30.304  337.843   23.606 20.18716 38.41331 
1 1 1   -4    1   12 o  137.688   8.0940  1527.26  176.975  1628.32  275.183  1455.98  231.109  141.275   12.336  133.869   10.919 7.405899 16.47389 
1 1 1   -4    1   13 o  309.690   16.454  7944.88  809.830  8527.76  1311.36  7585.56  1029.62  311.758   26.627  298.456   21.779 13.30188 34.39952 
1 1 1   -4    1   14 o  145.357   12.177  1741.32  279.710  1741.32  279.710   0.0000   0.0000  145.357   12.177  ?   ?  0.000000 12.17657 
1 1 1   -4    1   15 o   99.853   7.0030  809.112  110.829  1075.52  210.496  706.934  130.361  113.546   11.795   92.793   8.9176 20.75288 14.78646 
1 1 1   -4    1   16 o   82.031   6.5938  548.203   85.545  654.662  137.022  480.205  109.508   88.609   9.8623   75.961   9.2279 12.64805 13.50624 
1 1 1   -4    1   17 f  102.647   7.1736  863.598  116.711  933.257  176.550  809.528  155.546  105.057   10.685   98.089   10.086 6.968704 14.69299 
1 1 1   -4    1   18 o   76.665   6.7965  483.555   82.247  523.697  117.574  445.086  115.096   78.676   9.5660   72.126   10.297 6.549843 14.05477 
1 1 1   -4    1   19 o   75.772   7.0385  474.895   84.094  461.263  108.756  495.163  132.615   73.620   9.4821   75.320   11.395 -1.700203 14.82391 
1 1 1   -4    1   20 o  118.505   11.456  1225.92  213.843  1225.92  213.843   0.0000   0.0000  118.505   11.456  ?   ?  0.000000 11.45626 
1 1 1   -4    1   21 o   54.133   8.8420  251.711   73.708  272.661   96.041  221.689  114.971   55.255   11.279   48.656   14.038 6.599304 18.00741 
1 1 1   -4    1   22 o   37.130   14.394  109.666  121.735   0.0000   0.0000  109.666  121.735  ?   ?    37.130   14.394 0.000000 14.39403 
1 1 1   -4    1   23 o   57.957   9.9294  303.621   88.487  361.353  117.737  228.681  134.141   61.390   12.450   46.634   15.464 14.75607 19.85249 
1 1 1   -4    1   24 o   46.173   11.322  211.682   82.749  304.772  119.063  124.705  115.087   53.049   13.903   35.507   13.931 17.54167 19.68131 
1 1 1   -4    2    1 o  304.615   12.669  7502.69  615.562  7928.41  849.813  7032.76  892.855  310.912   17.203  291.726   19.297 19.18613 25.85230 
1 1 1   -4    2    2 o  168.850   13.380  2325.01  357.398  2325.01  357.398   0.0000   0.0000  168.850   13.380  ?   ?  0.000000 13.37994 
1 1 1   -4    2    3 o   53.103   4.9816  227.441   41.701  189.090   51.186  303.146   71.916   48.098   6.8670   61.017   7.5505 -12.91954 10.20616 
1 1 1   -4    2    4 o  187.304   14.805  2888.38  438.700   0.0000   0.0000  2888.38  438.700  ?   ?   187.304   14.805 0.000000 14.80501 
1 1 1   -4    2    5 o  100.191   6.5228  808.400  103.671  845.460  154.642  778.148  139.717  101.906   9.6281   97.848   9.0549 4.057861 13.21705 
1 1 1   -4    2    6 o  331.417   17.578  9117.29  925.874  8796.03  1207.07  9576.46  1443.08  320.361   23.792  330.412   27.636 -10.05124 36.46678 
1 1 1   -4    2    7 o  255.540   13.394  5316.69  544.046  4967.89  649.696  6135.27  995.302  245.606   16.684  269.094   23.423 -23.48788 28.75699 
1 1 1   -4    2    8 o  201.023   15.618  3303.80  496.848  3303.80  496.848   0.0000   0.0000  201.023   15.618  ?   ?  0.000000 15.61834 
1 1 1   -4    2    9 f  196.711   10.567  3118.55  330.331  2898.95  393.122  3646.04  609.290  189.098   13.115  210.648   18.317 -21.55052 22.52772 
1 1 1   -4    2   10 o  174.512   9.5781  2452.40  265.589  2266.48  312.981  2930.66  501.991  167.321   11.803  189.035   16.825 -21.71436 20.55205 
1 1 1   -4    2   11 o  218.324   11.660  3858.12  404.553  3617.59  491.679  4362.25  711.826  210.460   14.740  229.193   19.662 -18.73224 24.57373 
1 1 1   -4    2   12 o  135.128   8.0472  1471.85  172.657  1360.86  208.435  1714.49  308.201  129.496   10.173  144.558   13.524 -15.06248 16.92304 
1 1 1   -4    2   13 o  157.177   9.0285  2000.06  225.395  1932.36  296.113  2093.33  347.540  153.545   12.191  159.251   13.819 -5.706573 18.42803 
1 1 1   -4    2   14 o   63.042   8.7208  327.697   85.341  327.697   85.341   0.0000   0.0000   63.042   8.7208  ?   ?  0.000000 8.720766 
1 1 1   -4    2   15 o  184.201   10.405  2798.75  304.438  2677.02  390.758  2986.75  485.622  177.865   13.884  185.718   16.568 -7.852921 21.61590 
1 1 1   -4    2   16 o  110.461   7.5349  998.638  131.963  1077.96  196.997  934.070  177.733  113.167   11.055  105.447   10.716 7.719696 15.39644 
1 1 1   -4    2   17 o   48.432   8.0126  197.386   59.733  195.106   72.565  202.179  105.203   47.572   9.8860   47.600   13.328 -0.2738953E-01 16.59413 
1 1 1   -4    2   18 o   84.031   7.2372  582.931   96.054  589.871  125.519  573.124  149.215   83.485   9.6009   81.077   11.892 2.408096 15.28387 
1 1 1   -4    2   19 o   56.235   8.0371  266.763   70.039  251.850   83.524  302.089  128.550   53.801   10.104   57.098   14.180 -3.296455 17.41151 
1 1 1   -4    2   20 o   97.874   10.553  828.388  162.134  828.388  162.134   0.0000   0.0000   97.874   10.553  ?   ?  0.000000 10.55272 
1 1 1   -4    2   21 o   52.963   10.045  246.299   81.754  324.039  104.000  120.559  132.266   60.317   11.223   39.244   15.060 21.07236 18.78208 
1 1 1   -4    2   22 o   52.751   16.671  292.903  157.009   0.0000   0.0000  292.903  157.009  ?   ?    52.751   16.671 0.000000 16.67125 
1 1 1   -4    2   23 o  103.003   9.2594  939.505  150.500  1098.29  224.013  808.877  203.186  105.749   13.596   89.173   14.805 16.57602 20.10037 
1 1 1   -4    2   24 o   25.686   10.688   38.405   72.408  111.373  100.823 -39.3139  104.054   33.845   13.105   24.036   11.185 9.809494 17.22920 
1 1 1   -4    3    1 o  321.361   13.538  8391.29  693.901  8079.30  775.667  9641.49  1552.72  314.444   15.466  332.074   29.626 -17.63037 33.42001 
1 1 1   -4    3    2 o  184.449   7.0254  2728.24  206.689  2773.45  302.677  2688.73  282.926  185.115   10.292  182.392   9.7606 2.722382 14.18417 
1 1 1   -4    3    3 o  150.855   6.9439  1825.69  167.082  1800.14  200.175  1884.40  303.377  149.354   8.4374  151.732   12.651 -2.378174 15.20628 
1 1 1   -4    3    4 o   83.183   6.2705  557.797   82.585  511.991  105.875  628.973  131.976   79.304   8.5027   87.773   9.5826 -8.468925 12.81102 
1 1 1   -4    3    5 o  127.932   7.7639  1319.97  157.677  1566.54  281.481  1207.22  190.343  138.129   12.926  121.896   9.8749 16.23293 16.26670 
1 1 1   -4    3    6 o  290.125   15.186  6900.63  700.307  7924.56  1273.92  6457.20  838.343  302.701   26.657  278.501   18.986 24.19983 32.72723 
1 1 1   -4    3    7 o  222.617   17.218  4076.09  606.617  4076.09  606.617   0.0000   0.0000  222.617   17.218  ?   ?  0.000000 17.21792 
1 1 1   -4    3    8 o  309.530   15.964  7799.98  785.452  7278.27  926.057  9137.47  1482.75  297.419   19.631  327.956   28.633 -30.53650 34.71641 
1 1 1   -4    3    9 o  238.624   12.472  4603.11  473.035  4264.69  547.728  5596.29  938.328  228.941   15.084  259.230   22.930 -30.28902 27.44657 
1 1 1   -4    3   10 o  128.305   11.703  1338.10  236.873   0.0000   0.0000  1338.10  236.873  ?   ?   128.305   11.703 0.000000 11.70338 
1 1 1   -4    3   11 o  313.395   15.507  8022.46  775.166  7422.16  836.463 11673.85  2062.96  299.982   17.558  358.045   36.639 -58.06262 40.62920 
1 1 1   -4    3   12 o  263.415   13.134  5656.02  551.819  5228.84  588.249  8787.90  1592.80  252.201   14.687  310.398   32.662 -58.19704 35.81197 
1 1 1   -4    3   13 o   97.872   7.0354  774.193  109.096  687.099  121.829  1126.74  245.112   91.903   8.4040  116.396   13.450 -24.49255 15.85996 
1 1 1   -4    3   14 o   47.678   9.4087  191.285   69.010  191.285   69.010   0.0000   0.0000   47.678   9.4087  ?   ?  0.000000 9.408704 
1 1 1   -4    3   15 o  160.949   9.2686  2130.50  236.935  1949.44  268.327  2771.32  504.802  152.949   11.074  176.448   18.198 -23.49892 21.30225 
1 1 1   -4    3   16 o   24.418   11.493 -110.1536  115.229   0.0000   0.0000 -110.1536  115.229  ?   ?    24.418   11.493 0.000000 11.49326 
1 1 1   -4    3   17 o   23.300   9.2598   26.134   51.462   35.127   57.028 -13.3079  119.432   25.181   9.8267   29.588   13.030 -4.406305 16.31978 
1 1 1   -4    3   18 o   30.147   10.230   72.819   58.678   82.107   64.366   27.120  142.771   31.786   10.714   34.275   14.669 -2.489069 18.16521 
1 1 1   -4    3   19 o   51.314   9.2570  227.112   72.979  232.583   83.150  208.764  152.275   51.442   10.489   47.639   16.470 3.803448 19.52667 
1 1 1   -4    3   20 o   29.383   10.844   63.080   67.108   61.637   74.036   69.726  158.879   29.861   11.313   37.625   15.758 -7.764008 19.39868 
1 1 1   -4    3   21 o   96.596   8.4175  790.363  128.395  738.395  149.381  937.322  251.205   91.994   10.361   97.654   16.730 -5.659973 19.67802 
1 1 1   -4    3   22 o   38.189   16.030  103.081  164.986   0.0000   0.0000  103.081  164.986  ?   ?    38.189   16.030 0.000000 16.02997 
1 1 1   -4    3   23 o   52.855   11.465  269.812   93.878  223.478  111.522  382.489  173.911   46.012   13.969   56.325   17.507 -10.31297 22.39747 
1 1 1   -4    4    1 o  214.321   7.9721  3692.70  272.522  3604.11  364.803  3804.57  409.943  210.739   10.890  216.164   11.936 -5.424515 16.15746 
1 1 1   -4    4    2 o  183.452   6.9758  2701.14  204.119  2663.92  282.435  2741.83  295.333  181.371   9.7994  183.924   10.106 -2.552261 14.07684 
1 1 1   -4    4    3 o   61.072   8.8473  306.560   83.673   0.0000   0.0000  306.560   83.673  ?   ?    61.072   8.8473 0.000000 8.847321 
1 1 1   -4    4    4 o  172.505   13.957  2446.14  380.726   0.0000   0.0000  2446.14  380.726  ?   ?   172.505   13.957 0.000000 13.95671 
1 1 1   -4    4    5 f   42.737   8.6920  152.126   57.234  154.134   77.112  149.663   85.402   42.881   11.165   42.437   12.053 0.4439621 16.42937 
1 1 1   -4    4    6 o  183.141   14.623  2742.05  423.602  2742.05  423.602   0.0000   0.0000  183.141   14.623  ?   ?  0.000000 14.62324 
1 1 1   -4    4    7 o  446.744   23.514 16607.02  1669.60 17445.74  2606.04 16023.09  2174.46  444.566   37.090  431.460   31.821 13.10544 48.87029 
1 1 1   -4    4    8 o  187.577   10.402  2835.68  310.010  2816.03  431.323  2856.68  445.880  185.972   14.660  187.213   15.059 -1.240829 21.01634 
1 1 1   -4    4    9 o  266.376   20.524  5874.32  865.315   0.0000   0.0000  5874.32  865.315  ?   ?   266.376   20.524 0.000000 20.52443 
1 1 1   -4    4   10 o  161.278   9.1139  2097.00  233.488  1910.41  261.587  2828.23  517.846  153.581   10.746  184.824   17.786 -31.24261 20.78011 
1 1 1   -4    4   11 o  186.930   10.085  2827.62  299.572  2586.78  326.803  4094.79  749.618  178.363   11.549  219.777   21.666 -41.41454 24.55190 
1 1 1   -4    4   12 o  213.620   11.493  3721.23  390.149  3438.75  448.719  4596.37  789.801  204.310   13.851  231.294   21.661 -26.98438 25.71086 
1 1 1   -4    4   13 o  192.279   15.575  3113.57  473.574  3113.57  473.574   0.0000   0.0000  192.279   15.575  ?   ?  0.000000 15.57528 
1 1 1   -4    4   14 o  138.647   8.4035  1569.52  184.963  1421.84  203.272  2280.30  445.938  131.400   9.7686  161.354   17.613 -29.95404 20.14080 
1 1 1   -4    4   15 o   41.397   8.8193  145.700   56.450  126.250   60.863  265.426  151.003   38.369   9.8842   54.378   16.198 -16.00916 18.97593 
1 1 1   -4    4   16 o   33.397   9.9316   94.693   56.800   86.578   61.166  145.517  153.081   32.376   10.424   43.540   16.316 -11.16342 19.36194 
1 1 1   -4    4   17 o   44.965   9.4122  174.442   65.338  149.744   70.569  322.738  172.921   41.338   10.640   58.188   17.334 -16.85015 20.33940 
1 1 1   -4    4   18 o   61.870   8.6716  324.269   83.224  302.171   91.560  429.315  199.626   59.103   10.074   65.746   18.342 -6.642910 20.92596 
1 1 1   -4    4   19 o   51.894   9.8021  234.622   78.161  219.332   84.759  321.519  202.059   49.648   10.993   56.430   18.984 -6.782417 21.93701 
1 1 1   -4    4   20 o   51.993   10.370  238.383   82.981  222.258   91.162  316.316  200.412   49.586   11.713   55.726   18.905 -6.139771 22.23962 
1 1 1   -4    4   21 o  102.343   9.0221  902.309  145.770  876.352  174.032  963.336  266.842   98.900   11.232   96.091   18.074 2.808372 21.27916 
1 1 1   -4    4   22 o   73.992   10.769  500.415  123.361  631.981  159.981  307.455  193.745   81.318   12.754   51.230   18.499 30.08800 22.46905 
1 1 1   -4    4   23 o   26.874   11.103   45.132   77.351   61.727  102.128   22.803  118.463   30.071   12.616   28.746   12.801 1.324247 17.97314 
1 1 1   -4    5    1 o  169.373   7.2781  2303.83  196.620  2177.94  205.582  3654.17  673.278  164.590   7.8309  207.467   20.619 -42.87686 22.05610 
1 1 1   -4    5    2 o   75.822   8.3799  468.092   99.652   0.0000   0.0000  468.092   99.652  ?   ?    75.822   8.3799 0.000000 8.379950 
1 1 1   -4    5    3 o  190.709   15.296  2997.32  461.369  2997.32  461.369   0.0000   0.0000  190.709   15.296  ?   ?  0.000000 15.29612 
1 1 1   -4    5    4 o   43.838   7.3999  158.299   49.900  158.299   49.900   0.0000   0.0000   43.838   7.3999  ?   ?  0.000000 7.399884 
1 1 1   -4    5    5 o  349.763   18.269 10059.63  1015.65  9519.55  1255.92 11080.40  1726.63  336.907   23.519  357.735   30.553 -20.82785 38.55684 
1 1 1   -4    5    6 o  310.038   16.252  7834.96  800.882  7459.56  1009.99  8470.86  1314.49  300.224   21.228  317.065   26.228 -16.84103 33.74212 
1 1 1   -4    5    7 f  404.152   21.218 13470.94  1363.02 13218.44  1849.31 13771.24  2016.76  394.255   29.625  400.560   31.828 -6.305237 43.48180 
1 1 1   -4    5    8 o  194.406   15.715  3089.99  483.121   0.0000   0.0000  3089.99  483.121  ?   ?   194.406   15.715 0.000000 15.71483 
1 1 1   -4    5    9 o   70.192   8.7813  401.727   96.162  422.567  130.300  376.799  142.505   71.421   11.854   66.975   13.799 4.446320 18.19128 
1 1 1   -4    5   10 o  264.815   14.262  5734.03  600.177  5933.66  902.870  5575.97  803.374  265.309   21.521  258.302   19.647 7.006134 29.14027 
1 1 1   -4    5   11 o   85.978   7.8393  599.412  106.324  532.640  125.291  771.238  200.986   80.580   9.9603   96.266   13.457 -15.68658 16.74248 
1 1 1   -4    5   12 o  199.477   11.124  3256.02  352.537  3040.40  423.478  3742.78  636.287  191.343   13.972  208.774   19.327 -17.43103 23.84859 
1 1 1   -4    5   13 o  109.476   8.0721  976.998  139.957  964.149  178.540  997.480  225.414  107.949   10.502  108.679   13.280 -0.7305145 16.93091 
1 1 1   -4    5   14 o  110.682   7.8838  1002.52  138.272  925.128  161.801  1212.10  266.254  105.605   9.7147  118.468   14.386 -12.86324 17.35871 
1 1 1   -4    5   15 o  103.270   14.621  942.200  234.101   0.0000   0.0000  942.200  234.101  ?   ?   103.270   14.621 0.000000 14.62082 
1 1 1   -4    5   16 o   79.763   7.7110  527.150   96.878  475.002  107.459  753.516  223.888   75.102   9.1605   90.529   16.095 -15.42713 18.51925 
1 1 1   -4    5   17 o   49.172   9.6626  208.988   73.081  182.993   78.037  394.358  208.390   45.565   10.886   63.004   19.088 -17.43911 21.97465 
1 1 1   -4    5   18 o   28.797   10.235   63.481   59.070   55.459   61.949  143.809  196.032   28.043   10.405   44.499   17.939 -16.45511 20.73858 
1 1 1   -4    5   19 o   32.932   11.492   88.204   74.224   88.204   74.224   0.0000   0.0000   32.932   11.492  ?   ?  0.000000 11.49237 
1 1 1   -4    5   20 o   72.764   9.7014  458.813  109.789  473.051  124.470  408.910  233.023   73.097   11.018   60.972   20.387 12.12423 23.17381 
1 1 1   -4    5   21 o   82.073   19.040  750.833  244.417   0.0000   0.0000  750.833  244.417  ?   ?    82.073   19.040 0.000000 19.03952 
1 1 1   -4    5   22 o   87.382   10.231  698.425  139.901  860.093  195.982  530.445  199.773   92.754   13.656   66.623   18.258 26.13148 22.79947 
1 1 1   -4    6    1 o  106.774   4.9974  911.696   85.110  923.657  122.419  900.506  118.408  107.077   7.2097  105.743   7.0610 1.335052 10.09149 
1 1 1   -4    6    2 f  192.909   7.3555  2983.84  226.323  2858.02  289.990  3179.89  361.991  188.184   9.6942  198.058   11.508 -9.873596 15.04731 
1 1 1   -4    6    3 o  113.820   5.9656  1039.25  107.926  979.252  119.301  1309.65  253.265  110.375   6.8097  126.635   12.710 -16.25979 14.41952 
1 1 1   -4    6    4 f  259.291   10.862  5411.42  449.207  5201.90  500.970  6271.04  1014.73  253.876   12.372  273.691   23.472 -19.81470 26.53252 
1 1 1   -4    6    5 o  238.928   12.891  4619.85  489.461  4536.22  666.886  4717.50  720.638  235.169   17.914  239.430   19.027 -4.260620 26.13277 
1 1 1   -4    6    6 f  557.120   46.112 28656.21  4060.74   0.0000   0.0000 28656.21  4060.74  ?   ?   557.120   46.112 0.000000 46.11177 
1 1 1   -4    6    7 o  187.880   10.562  2848.75  315.217  2602.23  359.080  3676.94  658.154  179.073   12.653  210.621   19.824 -31.54843 23.51824 
1 1 1   -4    6    8 o  147.704   9.4500  1761.27  221.467  1676.29  284.964  1890.90  351.935  143.404   12.586  151.795   14.721 -8.390778 19.36751 
1 1 1   -4    6    9 o  238.658   13.169  4642.97  499.357  4827.25  752.550  4498.01  667.474  240.139   19.825  232.659   18.130 7.480133 26.86456 
1 1 1   -4    6   10 o   74.914   10.159  461.849  118.255  458.906  156.773  465.734  180.123   73.771   13.832   73.850   15.771 -0.7859039E-01 20.97710 
1 1 1   -4    6   11 o  134.766   9.1947  1476.76  196.465  1699.05  319.917  1342.17  248.936  142.773   14.238  127.440   12.404 15.33277 18.88334 
1 1 1   -4    6   12 o   93.538   9.2151  718.770  135.699  899.114  204.360  576.539  181.485  103.487   12.644   81.922   14.416 21.56513 19.17464 
1 1 1   -4    6   13 o   88.849   8.4861  649.672  118.799  669.377  152.462  619.218  189.544   89.317   10.930   84.264   14.633 5.052361 18.26484 
1 1 1   -4    6   14 o  159.900   9.8979  2128.54  251.198  2005.53  306.326  2381.11  438.920  153.181   12.651  162.589   17.185 -9.407516 21.33964 
1 1 1   -4    6   15 o   74.728   8.7991  467.832  102.869  458.987  119.707  492.806  201.149   73.264   10.548   72.039   17.646 1.225151 20.55785 
1 1 1   -4    6   16 o   70.342   8.8587  416.987   97.188  379.156  107.890  579.790  223.817   66.300   10.556   77.183   18.434 -10.88382 21.24253 
1 1 1   -4    6   17 o   77.449   8.7013  505.869  105.630  482.725  118.000  599.219  236.984   74.931   10.133   76.989   19.327 -2.057320 21.82260 
1 1 1   -4    6   18 o   38.034   12.062  127.225   82.140  127.225   82.140   0.0000   0.0000   38.034   12.062  ?   ?  0.000000 12.06232 
1 1 1   -4    6   19 o   49.385   11.040  218.183   84.778  226.973   91.694  166.409  222.530   50.107   11.687   46.327   18.951 3.780380 22.26526 
1 1 1   -4    6   20 o   33.765   11.923   97.323   80.036   99.504   85.979   83.164  219.085   34.280   12.330   40.508   17.747 -6.228443 21.61025 
1 1 1   -4    6   21 o   36.418   12.910  122.771   93.931  188.765  105.586 -127.6319  205.671   43.461   13.663   31.081   14.838 12.37941 20.17049 
1 1 1   -4    6   22 o   36.082   12.238  131.429   83.981  135.843  111.658  125.681  127.435   36.441   13.872   35.853   14.460 0.5881653 20.03844 
1 1 1   -4    7    1 o  361.833   27.984 11153.56  1602.49   0.0000   0.0000 11153.56  1602.49  ?   ?   361.833   27.984 0.000000 27.98408 
1 1 1   -4    7    2 o  235.143   12.461  4473.89  465.698  4216.73  572.664  4976.02  800.216  227.237   15.900  245.041   20.667 -17.80437 26.07546 
1 1 1   -4    7    3 o  125.599   7.6843  1268.15  153.200  1148.69  174.263  1674.66  321.457  119.294   9.2302  143.174   14.266 -23.88044 16.99195 
1 1 1   -4    7    4 o  307.188   15.699  7678.89  766.639  7121.37  876.439  9495.16  1581.92  294.542   18.753  333.204   30.090 -38.66180 35.45516 
1 1 1   -4    7    5 o  242.306   10.087  4718.71  389.830  4492.95  418.059  6223.07  1079.16  236.247   11.094  271.851   25.174 -35.60365 27.50987 
1 1 1   -4    7    6 o  193.141   10.987  3015.09  337.069  2779.45  398.866  3603.77  630.437  184.744   13.632  208.527   19.169 -23.78287 23.52220 
1 1 1   -4    7    7 o   93.723   9.8828  714.891  145.510  658.320  185.952  804.244  233.699   89.106   13.507   98.172   15.434 -9.065613 20.50969 
1 1 1   -4    7    8 o  262.486   14.284  5640.48  595.799  5332.90  739.739  6208.44  1005.22  253.035   18.456  269.576   23.616 -16.54083 29.97256 
1 1 1   -4    7    9 o  131.370   9.8255  1402.68  204.391  1538.90  308.935  1296.64  272.573  136.213   14.440  125.100   13.895 11.11318 20.03931 
1 1 1   -4    7   10 o   89.208   10.999  657.601  153.184  748.557  213.149  560.442  220.297   94.080   14.684   80.179   17.700 13.90122 22.99763 
1 1 1   -4    7   11 f  114.732   10.034  1083.15  181.781  1312.90  286.528  928.380  235.169  124.324   14.736  104.401   14.515 19.92265 20.68431 
1 1 1   -4    7   12 o   45.486   13.942  177.070  110.728  214.292  139.719  114.218  181.560   49.835   15.724   44.018   17.425 5.817486 23.47044 
1 1 1   -4    7   13 o   59.573   12.260  309.465  112.606  326.071  140.857  280.059  187.443   60.251   14.771   55.660   18.271 4.590927 23.49492 
1 1 1   -4    7   14 o   95.485   9.5241  765.169  143.117  830.827  190.586  680.270  216.721   97.861   12.495   86.001   16.398 11.86028 20.61572 
1 1 1   -4    7   15 o   71.847   10.296  442.145  114.620  453.215  136.549  415.739  210.891   71.713   12.386   64.913   19.094 6.800201 22.75937 
1 1 1   -4    7   16 o   32.855   12.259   78.216   86.233   73.279   94.018  104.382  216.431   33.013   12.691   43.677   18.348 -10.66348 22.30911 
1 1 1   -4    7   17 o  115.542   9.3085  1131.51  170.094  1085.28  199.916  1252.74  323.712  111.536   11.398  112.458   18.704 -0.9216080 21.90288 
1 1 1   -4    7   18 o  113.098   9.1992  1085.03  164.509  1011.30  186.286  1346.23  350.629  107.818   10.986  114.841   19.861 -7.022469 22.69647 
1 1 1   -4    7   19 o   59.817   11.096  321.707  101.970  286.400  110.308  529.144  267.372   55.399   12.748   66.881   21.815 -11.48162 25.26696 
1 1 1   -4    7   20 o   37.555   16.750   51.817  203.747   0.0000   0.0000   51.817  203.747  ?   ?    37.555   16.750 0.000000 16.75049 
1 1 1   -4    7   21 o   26.761   11.330   32.820   83.576   45.126   97.932  -0.1680  160.338   29.000   12.271   31.248   14.303 -2.248035 18.84546 
1 1 1   -4    8    1 o  288.729   10.118  6699.32  465.943  6880.30  688.915  6546.73  632.570  290.954   14.895  284.452   13.942 6.502136 20.40192 
1 1 1   -4    8    3 o  315.027   13.389  8027.67  672.777  8045.75  829.270  7992.85  1150.74  313.777   16.629  309.066   23.520 4.710602 28.80437 
1 1 1   -4    8    4 o  278.738   11.843  6271.61  526.549  6226.86  640.931  6364.52  923.517  276.523   14.583  276.498   21.100 0.2526855E-01 25.64895 
1 1 1   -4    8    5 o  456.892   19.471 17255.63  1418.94 16872.92  1650.45 18339.97  2778.12  448.022   23.175  446.321   39.430 1.701385 45.73647 
1 1 1   -4    8    6 o  138.807   10.017  1561.24  220.288  1445.41  281.158  1745.39  354.507  132.673   13.473  145.271   15.541 -12.59740 20.56785 
1 1 1   -4    8    7 o  144.867   10.127  1703.72  232.538  1629.95  302.891  1809.61  362.900  140.664   13.673  147.576   15.656 -6.911942 20.78622 
1 1 1   -4    8    8 o  184.354   11.245  2772.67  329.081  2853.43  479.201  2700.59  452.709  184.724   16.436  179.921   15.940 4.803299 22.89579 
1 1 1   -4    8    9 o  261.626   21.719  5987.32  898.143  5987.32  898.143   0.0000   0.0000  261.626   21.719  ?   ?  0.000000 21.71912 
1 1 1   -4    8   10 o  138.761   10.754  1589.62  236.147  1807.17  366.826  1435.66  308.596  145.066   16.127  129.658   15.211 15.40802 22.16845 
1 1 1   -4    8   11 o   59.395   15.038  313.013  142.601  386.960  190.283  218.275  215.378   65.221   17.796   52.598   19.424 12.62284 26.34360 
1 1 1   -4    8   12 o   54.176   20.264  243.801  235.885   0.0000   0.0000  243.801  235.885  ?   ?    54.176   20.264 0.000000 20.26357 
1 1 1   -4    8   13 o   32.594   13.942   17.672  128.827   40.216  158.973 -25.4532  219.874   36.843   15.614   38.828   17.354 -1.985245 23.34399 
1 1 1   -4    8   14 o  118.973   10.701  1205.47  200.893  1499.06  311.969  997.480  262.582  128.510   15.535  103.911   16.386 24.59935 22.57958 
1 1 1   -4    8   15 o   71.644   12.426  455.680  136.852  463.052  161.760  437.119  256.686   70.804   14.800   64.647   21.389 6.157127 26.01001 
1 1 1   -4    8   16 o   55.149   13.168  278.944  114.234  261.280  128.978  343.224  246.041   52.682   14.759   57.765   20.848 -5.082958 25.54369 
1 1 1   -4    8   17 o   67.095   12.424  405.522  128.060  421.104  144.115  347.045  279.183   67.504   13.849   57.572   21.931 9.931515 25.93750 
1 1 1   -4    8   18 o  147.733   11.206  1917.55  262.099  2139.66  383.367  1722.62  359.146  148.592   16.451  131.768   17.523 16.82396 24.03520 
1 1 1   -4    8   19 o   65.645   20.504  520.527  238.218   0.0000   0.0000  520.527  238.218  ?   ?    65.645   20.504 0.000000 20.50413 
1 1 1   -4    8   20 o   51.555   13.052  265.987  107.427  250.467  125.704  308.024  206.878   48.530   14.851   49.833   18.903 -1.303356 24.03948 
1 1 1   -4    9    1 o  141.172   5.9948  1594.65  134.986  1509.40  175.625  1717.72  211.004  136.929   8.0770  145.927   9.1110 -8.997971 12.17576 
1 1 1   -4    9    2 o  113.654   9.2434  1045.34  166.114  1045.34  166.114   0.0000   0.0000  113.654   9.2434  ?   ?  0.000000 9.243407 
1 1 1   -4    9    3 o  285.943   12.358  6624.09  563.612  6564.66  678.500  6756.36  1012.31  283.211   15.074  282.884   22.625 0.3263245 27.18680 
1 1 1   -4    9    4 o   39.806   8.5120  132.205   52.407  100.527   54.042  632.062  214.673   34.770   9.4826   86.470   16.159 -51.69948 18.73602 
1 1 1   -4    9    5 o  189.158   11.395  2911.01  342.194  2724.17  432.400  3224.13  559.762  181.627   15.062  196.264   18.085 -14.63779 23.53528 
1 1 1   -4    9    6 o  159.522   15.341  2116.90  385.519  2116.90  385.519   0.0000   0.0000  159.522   15.341  ?   ?  0.000000 15.34072 
1 1 1   -4    9    7 o  217.057   18.373  4002.93  630.117  4002.93  630.117   0.0000   0.0000  217.057   18.373  ?   ?  0.000000 18.37283 
1 1 1   -4    9    8 o  174.433   11.295  2504.57  312.579  2389.24  401.565  2681.90  497.926  168.303   15.120  176.487   17.938 -8.184097 23.46002 
1 1 1   -4    9    9 o  116.472   10.965  1127.11  201.308  1143.81  273.039  1107.23  297.978  115.277   15.222  112.307   17.181 2.969925 22.95406 
1 1 1   -4    9   10 o  112.921   11.960  1077.08  212.131  890.984  218.784  3998.05  866.772  101.638   13.857  197.824   28.274 -96.18562 31.48725 
1 1 1   -4    9   11 o  106.793   20.184  1084.46  331.212   0.0000   0.0000  1084.46  331.212  ?   ?   106.793   20.184 0.000000 20.18409 
1 1 1   -4    9   12 o   34.909   15.127   12.068  155.499 -22.2827  196.750   69.230  253.806   36.987   16.482   45.080   19.430 -8.093048 25.47914 
1 1 1   -4    9   13 o   67.214   16.078  423.699  170.052  606.780  227.705  192.830  255.701   79.104   18.395   50.539   20.449 28.56444 27.50491 
1 1 1   -4    9   14 o  101.483   13.110  914.498  207.254  990.976  268.562  801.886  325.889  102.325   17.055   85.740   23.246 16.58562 28.83130 
1 1 1   -4    9   15 o   51.519   16.164  253.383  147.866  279.490  173.795  184.944  281.393   53.543   17.594   49.887   20.937 3.655960 27.34799 
1 1 1   -4    9   16 o   35.924   14.789   69.291  136.582   55.239  153.129  123.974  302.072   36.326   15.356   47.780   20.889 -11.45356 25.92544 
1 1 1   -4    9   17 o   57.594   14.914  319.395  138.086  336.883  157.247  260.467  288.647   58.297   16.284   52.323   21.515 5.974075 26.98245 
1 1 1   -4    9   18 o   35.959   16.251   9.7878  198.886   0.0000   0.0000   9.7878  198.886  ?   ?    35.959   16.251 0.000000 16.25072 
1 1 1   -4    9   19 f   95.684   11.105  843.463  166.330  1231.61  279.694  631.087  206.890  107.207   16.918   75.344   17.543 31.86301 24.37156 
1 1 1   -4    9   20 o   25.482   10.992   24.017   81.365   25.209  110.853   22.624  119.803   28.233   12.487   28.783   12.841 -0.5497837 17.91096 
1 1 1   -4   10    1 o  163.352   6.6084  2139.43  172.183  1984.08  208.861  2468.99  304.198  156.839   8.3794  174.336   10.996 -17.49734 13.82481 
1 1 1   -4   10    2 o  168.034   10.457  2292.35  278.873  2292.35  278.873   0.0000   0.0000  168.034   10.457  ?   ?  0.000000 10.45682 
1 1 1   -4   10    3 o   29.003   9.4380   65.656   50.056   57.280   52.583  146.573  163.429   27.985   9.6782   46.195   16.942 -18.21049 19.51172 
1 1 1   -4   10    4 o   69.338   7.2554  390.702   79.054  383.747   85.949  428.908  201.443   68.571   8.0092   70.268   17.918 -1.697014 19.62658 
1 1 1   -4   10    5 o   73.303   6.8767  435.867   79.462  392.287   82.903  928.380  278.700   69.370   7.6181  103.904   17.434 -34.53464 19.02579 
1 1 1   -4   10    6 o  226.684   10.563  4197.17  381.922  4430.87  519.210  3921.63  563.776  230.348   14.201  214.919   16.574 15.42825 21.82582 
1 1 1   -4   10    7 o  113.301   7.0083  1040.93  126.031  989.268  134.757  1401.51  356.032  110.252   7.7116  126.178   18.218 -15.92628 19.78306 
1 1 1   -4   10    8 o  152.271   11.137  1931.24  268.610  1860.82  347.605  2035.61  423.195  146.938   15.044  151.523   17.853 -4.584717 23.34612 
1 1 1   -4   10    9 o   53.161   21.125  200.309  267.806   0.0000   0.0000  200.309  267.806  ?   ?    53.161   21.125 0.000000 21.12471 
1 1 1   -4   10   10 o   53.065   17.968  253.635  181.025  358.589  232.744   92.919  288.011   61.262   20.372   48.408   20.779 12.85442 29.09947 
1 1 1   -4   10   11 o   44.680   17.134  152.104  171.133  175.677  211.956  107.959  290.055   48.089   18.893   48.483   20.833 -0.3941650 28.12432 
1 1 1   -4   10   12 o   52.357   18.123  254.759  184.399  240.549  225.773  283.229  319.583   52.148   19.756   56.663   22.884 -4.515427 30.23151 
1 1 1   -4   10   13 o   85.126   16.699  688.551  218.630  706.040  272.603  657.020  366.024   82.595   20.726   74.566   25.548 8.029305 32.89769 
1 1 1   -4   10   14 o  134.441   13.786  1631.94  291.448  2049.43  435.247  1292.58  392.412  142.869   19.618  108.473   23.370 34.39661 30.51265 
1 1 1   -4   10   15 o   64.053   17.896  414.117  189.899  413.218  228.116  416.145  342.734   62.417   20.134   60.907   23.994 1.509632 31.32254 
1 1 1   -4   10   16 o   33.093   14.796 -11.6271  159.997 -45.7036  184.813   90.318  319.660   33.772   15.420   46.556   20.857 -12.78428 25.93834 
1 1 1   -4   10   17 o   39.616   17.431   76.116  213.329   0.0000   0.0000   76.116  213.329  ?   ?    39.616   17.431 0.000000 17.43053 
1 1 1   -4   10   18 o   31.334   13.284   50.048  115.119   0.9698  153.835  112.511  173.549   31.664   14.303   38.464   16.308 -6.800238 21.69152 
1 1 1   -4   10   19 o   51.765   12.833  277.965  105.427  450.126  157.780  139.094  141.706   62.646   15.794   37.123   15.147 25.52386 21.88371 
1 1 1   -4   11    1 o  166.205   7.1364  2222.62  189.187  2156.16  251.647  2309.01  286.909  162.809   9.7351  168.144   10.754 -5.335129 14.50602 
1 1 1   -4   11    3 o   62.859   7.4063  322.978   72.831  293.954   77.161  560.036  220.518   59.730   8.3255   79.804   17.779 -20.07365 19.63218 
1 1 1   -4   11    4 o   76.282   7.2821  474.065   87.526  441.787   93.119  718.803  256.410   73.432   8.0842   89.965   18.487 -16.53295 20.17720 
1 1 1   -4   11    5 o   21.985   8.9967   14.854   50.172   10.081   51.475  105.601  224.457   21.698   9.0186   46.770   19.071 -25.07166 21.09627 
1 1 1   -4   11    6 o   81.255   8.8707  545.772  113.100  592.635  128.265  382.001  239.779   84.429   9.7009   64.531   20.624 19.89829 22.79187 
1 1 1   -4   11    7 o   63.345   8.7177  334.667   85.746  358.562   91.616  165.921  243.464   65.511   9.0060   50.271   20.089 15.24048 22.01503 
1 1 1   -4   11    8 o   90.209   14.953  725.043  207.622  652.467  267.166  835.704  329.902   81.848   20.507   91.071   22.771 -9.222488 30.64420 
1 1 1   -4   11    9 o   35.869   15.914 -16.9222  181.432   41.899  220.998 -138.5253  317.756   41.723   18.057   42.082   19.570 -0.3591805 26.62755 
1 1 1   -4   11   10 f   44.358   17.483  141.872  182.045  112.430  225.552  196.895  308.341   45.039   18.812   52.666   21.997 -7.626690 28.94405 
1 1 1   -4   11   11 o   31.259   14.704 -143.3016  188.099 -164.7021  231.708 -101.9429  322.116   34.513   16.261   42.634   19.785 -8.121342 25.60978 
1 1 1   -4   11   12 o   39.480   17.296   32.174  208.068   97.309  251.027 -110.8040  371.919   44.933   19.346   44.561   20.870 0.3718987 28.45715 
1 1 1   -4   11   13 o   48.829   20.059  190.716  250.613  190.716  250.613   0.0000   0.0000   48.829   20.059  ?   ?  0.000000 20.05890 
1 1 1   -4   11   14 o   90.436   17.406  802.050  241.965  895.862  305.306  643.606  396.774   91.368   21.336   70.693   26.312 20.67535 33.87588 
1 1 1   -4   11   15 o   49.111   18.775  230.989  205.092  330.786  249.250   21.762  360.898   55.530   20.818   45.900   21.174 9.629551 29.69374 
1 1 1   -4   11   16 o   40.697   17.263  118.852  194.609   0.0000   0.0000  118.852  194.609  ?   ?    40.697   17.263 0.000000 17.26296 
1 1 1   -4   11   17 o   42.725   14.907  186.400  124.878  185.513  198.854  186.977  160.465   43.164   17.815   42.775   16.542 0.3889580 24.31078 
1 1 1   -4   11   18 o   27.765   11.989   34.293   96.966   80.985  134.755 -15.8442  139.638   33.201   14.231   28.559   13.173 4.642603 19.39230 
1 1 1   -4   12    1 o   48.545   6.6323  193.614   50.011  152.139   62.693  266.188   82.930   42.348   9.5138   56.340   9.5708 -13.99241 13.49491 
1 1 1   -4   12    2 o   87.322   7.0980  621.078   98.006  605.170  107.530  699.130  238.191   85.967   7.9315   88.476   17.498 -2.509239 19.21203 
1 1 1   -4   12    3 o   78.220   7.0747  499.699   87.310  464.377   92.625  781.237  261.504   75.179   7.8397   92.849   18.308 -17.67001 19.91621 
1 1 1   -4   12    4 o   75.086   7.7473  463.823   91.451  449.005   98.366  558.247  248.310   73.627   8.5344   76.896   20.042 -3.269882 21.78296 
1 1 1   -4   12    5 o   60.138   8.9738  303.530   83.443  320.390   89.306  187.627  234.152   61.685   9.3718   50.778   19.885 10.90667 21.98297 
1 1 1   -4   12    6 o   34.274   10.268   99.643   60.545  105.643   62.160 -11.3080  267.298   35.194   10.370   43.082   19.203 -7.888123 21.82442 
1 1 1   -4   12    7 o   64.618   8.8074  351.298   88.411  366.683   92.731  197.626  293.076   65.946   9.0549   52.692   21.674 13.25428 23.48960 
1 1 1   -4   12    8 o   39.576   10.381  136.885   66.343  137.482   67.993  125.031  302.979   39.640   10.563   49.468   21.275 -9.827923 23.75335 
1 1 1   -4   12    9 o   38.574   16.746   31.650  191.269 -11.6088  235.292  115.925  328.415   39.949   17.896   49.858   21.789 -9.908886 28.19657 
1 1 1   -4   12   10 o   79.559   18.904  631.802  236.350  672.791  299.741  564.426  384.301   78.494   22.671   69.162   25.865 9.332138 34.39483 
1 1 1   -4   12   11 o   44.023   19.338   68.149  261.654   68.149  261.654   0.0000   0.0000   44.023   19.338  ?   ?  0.000000 19.33845 
1 1 1   -4   12   12 o   46.506   19.092  164.944  226.838  215.755  280.840   69.580  384.745   50.741   21.076   48.983   22.320 1.758335 30.69768 
1 1 1   -4   12   13 o   42.054   18.390   66.838  234.245 -35.0378  291.784  251.524  392.864   41.622   19.141   54.463   23.816 -12.84105 30.55455 
1 1 1   -4   12   14 o   94.580   17.980  912.782  261.323  1067.39  351.003  720.510  391.426   95.136   23.313   71.702   26.232 23.43362 35.09431 
1 1 1   -4   12   15 o   31.445   13.876   16.170  136.130   73.783  245.864  -9.3001  163.475   40.613   18.237   32.451   14.693 8.162548 23.41925 
1 1 1   -4   12   16 o   30.989   13.418   37.955  122.168  164.296  226.937 -13.6005  144.967   42.382   18.320   30.151   13.724 12.23106 22.89017 
1 1 1   -4   12   17 o   30.807   12.585   74.804   97.968  138.119  143.061   18.893  134.437   36.954   15.165   29.679   13.392 7.275238 20.23154 
1 1 1   -4   13    1 o   57.942   6.1461  274.762   55.935  273.161   76.692  276.582   81.758   57.062   8.7016   57.244   9.2714 -0.1817703 12.71527 
1 1 1   -4   13    2 o  103.812   7.6459  885.533  125.712  882.207  141.142  898.301  276.508  103.193   8.6550   98.248   18.319 4.944954 20.26034 
1 1 1   -4   13    3 o   25.130   9.3872   41.172   50.590   33.205   51.713  218.763  244.148   24.249   9.3868   52.352   20.360 -28.10349 22.41927 
1 1 1   -4   13    4 o  183.686   9.3874  2813.80  274.116  2711.99  307.044  3213.56  608.429  179.068   10.801  180.750   21.527 -1.682373 24.08498 
1 1 1   -4   13    5 o  123.958   8.1437  1273.02  160.117  1201.21  171.838  1746.20  441.108  119.871   9.0543  131.944   21.716 -12.07327 23.52755 
1 1 1   -4   13    6 o   47.328   9.6027  193.736   70.012  191.553   72.175  228.518  288.107   46.939   9.9492   53.177   21.637 -6.238392 23.81462 
1 1 1   -4   13    7 o   50.492   10.176  222.115   79.126  237.230   81.800   2.2315  311.993   52.218   10.187   45.047   20.356 7.171116 22.76293 
1 1 1   -4   13    8 o   53.075   19.975  264.080  229.910  291.846  288.585  215.836  380.392   55.619   21.983   54.558   23.651 1.061707 32.28967 
1 1 1   -4   13    9 o   44.170   11.304  174.767   79.974  174.767   79.974   0.0000   0.0000   44.170   11.304  ?   ?  0.000000 11.30430 
1 1 1   -4   13   10 o   65.540   20.981  468.684  248.066  455.654  309.355  492.155  415.187   63.043   23.279   63.607   25.938 -0.5637169 34.85234 
1 1 1   -4   13   11 o   67.168   20.979  495.552  249.380  386.066  302.026  730.103  442.065   59.117   22.741   72.673   27.617 -13.55578 35.77471 
1 1 1   -4   13   12 o   41.592   18.264   63.677  233.203   33.973  280.037  130.884  421.222   42.917   19.350   51.005   23.285 -8.088085 30.27507 
1 1 1   -4   13   13 o   50.853   20.919  273.067  273.012   0.0000   0.0000  273.067  273.012  ?   ?    50.853   20.919 0.000000 20.91854 
1 1 1   -4   13   14 o   41.425   14.573  167.977  119.474  488.578  270.332   90.155  133.188   60.446   21.847   35.557   14.617 24.88948 26.28596 
1 1 1   -4   13   15 o   25.961   11.923 -33.4518  112.721 -91.2934  232.314 -15.6410  128.913   33.176   15.819   28.425   12.940 4.750572 20.43706 
1 1 1   -4   13   16 o   26.457   11.535   25.116   91.551  -6.0670  126.170   59.792  133.050   27.690   12.680   31.555   13.828 -3.865204 18.76095 
1 1 1   -4   14    1 o   22.413   9.1676   17.938   52.066  152.833  282.832   13.206   52.972   49.643   20.921   22.053   9.1560 27.58977 22.83646 
1 1 1   -4   14    2 o   45.498   18.203  148.651  200.172  145.598  294.034  151.288  273.277   49.621   21.139   48.986   20.600 0.6357422 29.51633 
1 1 1   -4   14    3 o   45.024   18.401  134.652  209.548  123.648  288.270  146.980  305.140   48.267   20.756   49.931   21.409 -1.663811 29.81877 
1 1 1   -4   14    4 o   98.424   22.775  1033.25  350.451  1033.25  350.451   0.0000   0.0000   98.424   22.775  ?   ?  0.000000 22.77497 
1 1 1   -4   14    5 o   47.393   10.300  197.132   75.636  197.132   75.636   0.0000   0.0000   47.393   10.300  ?   ?  0.000000 10.29985 
1 1 1   -4   14    6 o  108.939   9.1874  1003.72  158.151  1018.50  172.970  928.380  390.517  109.143   10.049   87.678   26.034 21.46498 27.90595 
1 1 1   -4   14    7 o   63.085   9.9086  344.920   96.416  349.084   99.998  289.895  363.500   63.300   10.255   55.823   23.631 7.476093 25.76070 
1 1 1   -4   14    8 o   50.955   10.849  231.347   85.474  238.613   87.821  100.805  372.246   51.704   10.988   49.220   22.239 2.484356 24.80540 
1 1 1   -4   14    9 o   63.773   9.4536  351.350   93.249  339.661   95.786  563.287  407.863   62.434   9.9528   65.945   26.112 -3.510353 27.94480 
1 1 1   -4   14   10 o   88.097   11.914  692.597  163.114  795.177  178.435  171.043  402.345   94.274   12.149   51.673   23.255 42.60127 26.23721 
1 1 1   -4   14   11 o   50.357   22.690  185.513  384.396   0.0000   0.0000  185.513  384.396  ?   ?    50.357   22.690 0.000000 22.69019 
1 1 1   -4   14   12 o   30.438   13.829 -22.3357  146.357 -109.6659  274.806   12.243  172.921   36.461   17.335   34.115   15.308 2.345806 23.12651 
1 1 1   -4   14   13 o   28.815   12.759   8.9709  116.071  104.626  269.140 -12.8851  128.650   41.399   18.788   28.831   13.046 12.56862 22.87318 
1 1 1   -4   14   14 o   27.818   12.262   19.034  106.038   48.183  212.531   9.3732  122.355   35.658   16.375   28.682   12.873 6.976219 20.82958 
1 1 1   -4   15    1 o   32.672   8.6013   92.379   45.438   51.751   59.007  151.566   71.221   27.265   10.147   41.328   10.715 -14.06346 14.75730 
1 1 1   -4   15    2 o   26.096   9.9962   43.091   58.207   44.680   59.309   1.5202  303.344   26.418   10.097   43.874   19.925 -17.45594 22.33713 
1 1 1   -4   15    3 o   50.440   10.304  223.978   80.094  225.079   82.609  206.731  327.053   50.439   10.605   51.855   22.198 -1.416069 24.60075 
1 1 1   -4   15    4 o   59.835   9.9669  311.745   91.777  326.514   95.301  123.079  340.618   61.189   10.118   48.974   21.763 12.21484 23.99984 
1 1 1   -4   15    5 o  111.338   10.988  1082.13  192.585  1144.90  221.063  884.481  392.253  113.203   12.449   82.915   26.366 30.28826 29.15726 
1 1 1   -4   15    6 o   25.319   10.165   32.218   62.666   34.778   63.591 -53.8249  368.642   25.708   10.269   44.567   20.842 -18.85856 23.23490 
1 1 1   -4   15    7 o   47.647   11.001  204.201   81.911  193.921   83.639  445.248  405.010   46.251   11.409   60.740   25.276 -14.48983 27.73145 
1 1 1   -4   15    8 o   60.494   10.860  325.357  100.937  314.609  104.271  485.408  402.361   59.126   11.470   62.004   25.437 -2.878105 27.90390 
1 1 1   -4   15    9 o   26.176   10.842   27.449   74.032   31.082   75.465 -65.4987  381.701   26.680   10.989   43.794   20.706 -17.11419 23.44136 
1 1 1   -4   15   10 o   60.795   10.293  332.329   96.251  366.550  108.987  211.040  205.183   63.277   11.209   45.938   18.412 17.33886 21.55535 
1 1 1   -4   15   11 o   56.791   10.924  298.673   95.356  466.327  140.355  154.947  129.954   69.267   13.186   40.102   15.032 29.16478 19.99577 
1 1 1   -4   15   12 o   24.356   11.416 -64.3855  111.664 -94.5452  239.263 -55.9873  126.257   33.329   15.937   26.277   12.258 7.051788 20.10600 
1 1 1   -4   15   13 o   26.075   11.615   10.842   97.616   43.842  147.432 -14.9175  130.257   31.466   14.126   27.584   12.723 3.882002 19.01119 
1 1 1   -4   16    1 o   32.082   10.895   86.153   66.563   84.546   67.708  132.510  363.630   31.934   10.986   49.253   22.142 -17.31849 24.71763 
1 1 1   -4   16    2 o   35.412   10.883  110.858   67.417  120.234   68.811 -113.6493  336.712   36.719   10.934   41.350   19.519 -4.630608 22.37242 
1 1 1   -4   16    3 o   33.916   10.972   99.902   67.701  107.552   68.981 -100.6422  353.182   34.977   11.050   42.412   20.011 -7.434952 22.85913 
1 1 1   -4   16    4 o   54.528   10.573  264.613   88.638  270.466   91.513  175.839  356.400   55.018   10.814   50.142   22.272 4.876213 24.75872 
1 1 1   -4   16    5 o   39.622   11.626  142.293   78.266  149.787   80.050 -20.2504  372.802   40.575   11.715   45.125   21.056 -4.550079 24.09545 
1 1 1   -4   16    6 o   65.083   10.641  375.839  106.650  383.266  110.655  278.758  400.045   65.534   10.974   53.789   23.759 11.74477 26.17061 
1 1 1   -4   16    7 o   67.612   10.043  404.092  105.017  399.035  109.647  460.207  365.236   66.791   10.650   58.761   24.186 8.030270 26.42707 
1 1 1   -4   16    8 o   42.520   12.191  172.472   86.953  231.516   96.276 -88.8546  202.544   49.215   12.299   32.368   15.236 16.84723 19.58055 
1 1 1   -4   16    9 o   47.301   11.278  211.569   83.893  343.570  108.264   13.194  132.721   60.349   11.669   30.556   13.581 29.79307 17.90593 
1 1 1   -4   16   10 o   37.013   11.348  131.512   73.348  152.210   89.116   88.042  129.146   39.202   12.578   34.314   14.276 4.887733 19.02626 
1 1 1   -4   16   11 o   34.249   11.505  115.979   74.209  149.048   91.813   53.670  126.028   37.774   12.796   30.897   13.500 6.877701 18.60108 
1 1 1   -4   17    1 o   41.227   11.558  155.655   79.069  166.231   80.668 -103.0810  398.997   42.563   11.576   43.753   20.826 -1.190491 23.82740 
1 1 1   -4   17    2 o   68.383   10.348  413.236  109.338  407.224  113.237  496.057  420.292   67.541   10.881   60.600   25.519 6.941254 27.74147 
1 1 1   -4   17    3 o   27.915   10.977   48.941   71.617   62.689   72.746 -383.5461  408.013   29.486   11.204   38.804   19.061 -9.317825 22.10956 
1 1 1   -4   17    4 o   68.213   10.189  413.926  107.456  398.686  111.592  608.162  398.394   66.442   10.909   63.240   25.546 3.201397 27.77798 
1 1 1   -4   17    5 o   32.677   11.406   93.243   73.120   95.958   76.398   63.629  252.297   33.126   11.654   40.217   18.227 -7.090946 21.63444 
1 1 1   -4   17    6 o   24.055   10.123   20.324   66.065   12.321   71.686   65.442  170.203   24.104   10.357   35.837   15.673 -11.73265 18.78626 
1 1 1   -4   17    7 o   40.241   11.061  154.460   73.189  197.941   85.592   36.184  141.166   45.170   11.764   32.127   14.156 13.04305 18.40568 
1 1 1   -4   17    8 o   26.257   10.504   45.709   66.647   43.200   76.451   53.654  136.035   26.947   11.075   32.258   14.062 -5.310585 17.90016 
1 1 1   -4   17    9 o   24.617   11.264 -16.8787   99.321 -67.7669  150.601   22.291  132.128   27.081   12.863   29.412   13.273 -2.330673 18.48313 
1 1 1   -4   18    1 o   63.816   9.8247  366.602   96.795  352.789  101.043  520.608  337.395   62.030   10.593   57.884   23.465 4.145874 25.74520 
1 1 1   -4   18    2 o   22.743   9.8560   6.0116   66.022   10.362   68.502 -50.8251  247.604   23.451   10.101   35.499   16.751 -12.04804 19.56089 
1 1 1   -4   18    3 o   31.173   13.075   57.506  109.637   10.235  128.930  180.961  208.358   29.821   13.311   42.462   17.929 -12.64154 22.32982 
1 1 1   -4   18    4 o   38.288   13.985  145.769  111.186  139.013  140.566  157.060  181.727   38.195   15.264   40.213   16.849 -2.017727 22.73448 
1 1 1   -4   18    5 o   30.080   13.567   11.528  137.819   11.528  137.819   0.0000   0.0000   30.080   13.567  ?   ?  0.000000 13.56696 
1 1 1   -4   18    6 o   43.963   11.595  195.351   82.471  195.351   82.471   0.0000   0.0000   43.963   11.595  ?   ?  0.000000 11.59466 
1 1 1   -4   18    7 o   29.760   10.863   83.406   67.078   91.306   78.762   62.548  127.984   30.932   11.680   30.834   13.535 0.9733582E-01 17.87845 
1 1 1   -4   19    1 o   28.086   10.538   66.665   63.890   66.345   66.505   70.498  230.080   28.203   10.713   36.320   16.808 -8.116398 19.93154 
1 1 1   -4   19    2 o   30.670   10.791   88.842   65.509   93.551   70.092   56.321  184.205   31.329   11.147   33.595   15.360 -2.266010 18.97906 
1 1 1   -4   19    3 o   33.587   11.014  113.775   68.117  154.503   78.091 -15.8198  139.299   38.416   11.695   27.726   12.915 10.68933 17.42354 
1 1 1   -4   19    4 o   29.274   10.754   81.294   65.885   72.696   77.486  103.731  125.177   28.753   11.383   32.872   13.889 -4.119034 17.95745 
1 1 1   -3  -19    1 o   23.784   9.9743   21.849   63.785   94.952  163.874   8.7963   69.246   36.647   15.701   23.374   10.112 13.27328 18.67510 
1 1 1   -3  -19    2 o   45.734   10.622  195.598   76.004  122.510  189.657  209.581   82.956   39.335   16.873   47.003   11.221 -7.667892 20.26294 
1 1 1   -3  -19    3 o   40.749   11.022  157.149   73.365   1.1910  204.673  180.142   78.587   34.896   16.042   43.528   11.241 -8.631954 19.58826 
1 1 1   -3  -19    4 o   25.303   10.174   37.568   62.867 -74.7175  228.667   46.749   65.386   33.835   16.006   26.548   10.473 7.287468 19.12819 
1 1 1   -3  -19    5 o   20.332   8.6486   8.6376   49.080   52.858   80.809 -17.2081   61.779   28.568   11.518   20.254   9.1140 8.313742 14.68747 
1 1 1   -3  -19    6 o   52.745   7.8224  242.787   63.816  334.522  111.474  198.068   77.831   58.733   12.294   45.814   10.823 12.91916 16.37926 
1 1 1   -3  -19    7 o   23.604   9.2390   36.271   50.526   11.370   80.027   52.776   65.154   24.884   10.818   27.036   10.517 -2.151682 15.08700 
1 1 1   -3  -19    8 o   31.815   9.6575   93.534   53.304  131.181   87.311   71.166   67.302   36.565   12.478   29.139   10.839 7.425961 16.52802 
1 1 1   -3  -19    9 o   55.681   7.3923  271.359   64.029  326.068  104.439  238.412   81.047   57.514   11.781   49.980   10.500 7.533619 15.78131 
1 1 1   -3  -19   10 o   31.325   9.6006   92.947   52.507  151.793   81.691   51.522   68.541   38.374   12.011   26.596   10.648 11.77767 16.05092 
1 1 1   -3  -19   11 o   36.857   9.4999  130.727   56.200  165.084   81.713   99.885   77.420   39.676   11.938   31.950   11.670 7.725672 16.69404 
1 1 1   -3  -18    1 o   93.075   12.230  793.172  177.169  385.578  250.314  1202.34  250.797   57.107   20.964  112.251   14.335 -55.14420 25.39654 
1 1 1   -3  -18    2 o   28.809   11.239   55.003   74.575   51.061  306.125   55.252   76.891   43.331   19.808   29.053   11.390 14.27781 22.84930 
1 1 1   -3  -18    3 o   49.545   10.737  222.287   82.399  396.634  354.025  212.301   84.726   56.677   23.612   48.144   11.238 8.533104 26.15012 
1 1 1   -3  -18    4 o   24.128   10.209   14.552   67.800 -284.8549  370.002   24.955   68.967   38.594   18.784   25.234   10.460 13.35990 21.49964 
1 1 1   -3  -18    5 o   72.111   7.2145  437.902   81.867  531.563  132.687  380.332  104.028   76.906   11.141   65.412   10.312 11.49426 15.18136 
1 1 1   -3  -18    6 o   18.515   8.2543 -13.5693   49.412   0.1360   75.605 -23.7875   65.283   23.996   10.472   20.637   9.3200 3.358727 14.01845 
1 1 1   -3  -18    7 o   39.866   11.308  147.233   75.228  146.817  362.367  147.252   76.903   47.051   21.525   39.824   11.478 7.227776 24.39376 
1 1 1   -3  -18    8 o   28.774   10.863   62.157   68.110  312.658  348.087   52.185   69.452   51.379   22.444   27.796   10.845 23.58286 24.92663 
1 1 1   -3  -18    9 f   43.736   11.226  179.645   78.705  397.041  326.650  166.247   81.094   53.860   22.579   41.861   11.695 11.99917 25.42769 
1 1 1   -3  -18   10 o   48.488   8.7640  208.841   65.286  215.675   99.317  203.642   86.633   46.771   12.896   46.135   11.743 0.6358414 17.44175 
1 1 1   -3  -18   11 o   35.850   9.2523  117.566   53.264  160.699   85.646   90.362   68.018   40.526   12.228   31.778   11.006 8.748619 16.45199 
1 1 1   -3  -18   12 o   42.535   8.6249  163.391   56.512  200.380   90.091  139.394   72.564   44.810   12.253   37.968   11.210 6.842583 16.60671 
1 1 1   -3  -18   13 o   65.943   7.9108  385.812   81.546  467.363  132.009  335.492  103.696   67.766   12.679   58.280   11.563 9.485630 17.16009 
1 1 1   -3  -18   14 o   21.756   8.9497   25.740   49.974   51.240   71.155   0.9184   70.203   26.499   10.764   22.156   9.8611 4.342302 14.59808 
1 1 1   -3  -17    1 o   85.411   9.3790  622.053  125.669  696.691  449.106  615.712  130.898   72.195   27.740   84.678   9.8771 -12.48352 29.44606 
1 1 1   -3  -17    2 o   90.692   10.301  709.580  146.366  572.555  447.737  725.975  154.875   67.107   27.091   91.387   10.836 -24.28059 29.17810 
1 1 1   -3  -17    3 o   44.127   11.263  174.694   79.538  342.899  430.278  168.743   80.933   58.687   25.297   43.308   11.517 15.37830 27.79527 
1 1 1   -3  -17    4 o   63.416   7.2864  336.202   72.363  464.225  122.149  266.975   89.822   72.820   10.848   55.019   10.620 17.80093 15.18081 
1 1 1   -3  -17    5 o   39.155   9.2384  134.212   56.765  147.225   86.450  124.350   75.262   40.472   12.302   37.501   11.494 2.971146 16.83612 
1 1 1   -3  -17    6 o   47.389   8.3288  192.514   60.656  216.389   92.233  174.319   80.517   48.811   11.944   43.978   11.388 4.833508 16.50337 
1 1 1   -3  -17    7 o   73.649   7.2079  452.492   83.588  571.367  140.478  387.334  104.003   80.500   11.248   66.711   10.089 13.78969 15.10998 
1 1 1   -3  -17    8 o   47.376   8.2876  192.725   60.345  214.374   94.760  177.956   78.268   48.331   12.270   44.439   11.080 3.892124 16.53283 
1 1 1   -3  -17    9 o   84.610   6.8633  595.210   91.825  696.705  154.801  540.110  114.059   88.769   11.181   79.316   9.1857 9.452911 14.47059 
1 1 1   -3  -17   10 o   63.815   7.0701  341.954   70.755  443.579  120.985  289.129   87.228   70.403   11.145   57.269   9.9079 13.13449 14.91229 
1 1 1   -3  -17   11 o   50.089   7.7313  215.391   59.778  289.252   99.073  173.105   74.962   56.091   11.461   43.441   10.851 12.65052 15.78243 
1 1 1   -3  -17   12 o   41.643   8.7345  154.038   56.164  182.335   87.452  134.173   73.272   43.714   12.120   37.964   11.278 5.750065 16.55574 
1 1 1   -3  -17   13 o   28.427   10.691   62.658   65.843 -27.2986  313.473   66.810   67.345   39.277   18.627   29.024   10.833 10.25377 21.54821 
1 1 1   -3  -17   14 f   59.134   7.5307  303.151   69.418  272.383   93.272  341.354  103.935   53.473   11.290   60.056   11.264 -6.582558 15.94809 
1 1 1   -3  -17   15 o   34.322   11.512  114.374   74.303  130.395   80.705   25.242  190.357   36.213   11.994   33.532   15.435 2.681763 19.54746 
1 1 1   -3  -17   16 o   23.526   9.4200   37.581   53.651   51.987   69.682   16.608   84.078   26.471   10.687   24.839   10.935 1.632738 15.29055 
1 1 1   -3  -16    1 o  133.869   8.9904  1506.31  190.853  2325.83  613.766  1418.59  200.808  138.877   28.659  129.270   9.8123 9.607407 30.29183 
1 1 1   -3  -16    2 o   56.166   10.224  274.530   88.220  381.189  392.337  268.850   90.539   60.846   25.059   55.391   10.634 5.454735 27.22170 
1 1 1   -3  -16    3 o   23.344   9.8734   9.6302   63.364 -176.3271  375.960   15.067   64.284   43.333   20.507   23.992   10.034 19.34096 22.82986 
1 1 1   -3  -16    4 o   53.944   7.5920  244.578   63.516  349.991  105.096  183.919   79.723   63.276   10.801   45.461   11.093 17.81465 15.48241 
1 1 1   -3  -16    5 o   38.361   8.9072  127.787   53.454  195.385   85.811   84.924   68.331   46.686   11.580   32.256   11.039 14.42992 15.99815 
1 1 1   -3  -16    6 o   63.424   9.3064  344.607   91.346   0.0000   0.0000  344.607   91.346  ?   ?    63.424   9.3064 0.000000 9.306395 
1 1 1   -3  -16    7 o   95.302   6.3263  746.572   95.619  971.754  179.603  657.500  112.958  105.952   10.778   88.576   8.0844 17.37627 13.47282 
1 1 1   -3  -16    8 o  145.736   7.1679  1753.79  166.620  2087.51  308.346  1616.15  198.020  153.097   12.743  138.281   9.0275 14.81577 15.61658 
1 1 1   -3  -16    9 o   29.091   8.8332   72.112   44.588  120.469   69.476   38.247   58.141   36.900   10.986   25.450   9.9248 11.45001 14.80546 
1 1 1   -3  -16   10 o   30.216   10.848   70.971   66.515   75.107   67.406 -82.4323  410.538   30.795   10.934   45.873   21.623 -15.07823 24.23024 
1 1 1   -3  -16   11 o   44.596   11.845  181.196   85.682  194.212   87.531 -117.0636  419.013   46.167   11.832   45.321   21.506 0.8457794 24.54588 
1 1 1   -3  -16   12 f   89.901   6.9858  672.537   99.386  863.987  185.444  595.388  117.720   98.165   12.100   83.434   8.9877 14.73132 15.07269 
1 1 1   -3  -16   13 o   41.697   8.3524  151.406   53.613  174.873   80.342  132.566   71.986   43.635   11.413   38.214   11.131 5.421146 15.94279 
1 1 1   -3  -16   14 o   67.950   7.0940  390.614   75.753  391.436  110.405  389.883  104.133   65.596   10.937   65.958   10.229 -0.3623657 14.97563 
1 1 1   -3  -16   15 o   62.234   7.6975  334.089   74.780  342.521  108.571  326.478  103.147   60.233   11.723   59.046   11.365 1.186951 16.32714 
1 1 1   -3  -16   16 o   25.878   10.675   35.562   71.356 -13.5192  297.899   38.550   73.495   37.968   18.050   26.381   10.853 11.58661 21.06185 
1 1 1   -3  -16   17 o   34.914   11.592  120.666   75.369  212.259  213.951  107.689   80.531   41.603   17.885   33.359   11.940 8.243870 21.50454 
1 1 1   -3  -16   18 o   24.128   9.5460   42.909   54.466   43.679   83.857   42.347   71.633   26.676   11.325   25.579   10.636 1.097399 15.53604 
1 1 1   -3  -15    1 o   56.372   10.118  273.917   87.633   10.641  319.362  295.354   91.131   46.263   20.778   58.587   10.118 -12.32351 23.11090 
1 1 1   -3  -15    2 o   28.409   10.127   60.219   57.877  209.089  316.612   55.072   58.869   53.617   22.333   27.833   10.174 25.78432 24.54135 
1 1 1   -3  -15    3 o   83.763   8.4500  585.851  111.352  451.020  317.632  604.743  118.898   65.607   23.686   84.905   8.9125 -19.29865 25.30755 
1 1 1   -3  -15    4 o   97.866   7.8698  793.661  121.807  922.742  204.462  722.645  151.656  102.605   12.770   92.015   10.522 10.59048 16.54636 
1 1 1   -3  -15    5 o   38.081   7.7385  123.389   45.401  151.593   70.351  103.260   59.435   41.574   10.582   34.627   10.123 6.947037 14.64409 
1 1 1   -3  -15    6 o   23.289   8.4820   37.798   40.860   35.653   62.593   39.391   53.938   25.932   10.242   25.228   9.6325 0.7038364 14.05982 
1 1 1   -3  -15    7 o   32.304   8.4071   89.724   43.736  111.847   68.984   74.855   56.556   35.992   11.000   30.282   10.041 5.710573 14.89341 
1 1 1   -3  -15    8 o   78.409   6.2796  504.716   77.877  608.690  132.451  449.781   96.277   84.400   10.036   73.168   8.4021 11.23180 13.08852 
1 1 1   -3  -15    9 o  101.646   6.3586  847.757  102.573  1003.13  175.197  766.722  126.525  108.264   10.268   95.665   8.3764 12.59939 13.25147 
1 1 1   -3  -15   10 o   58.069   6.8007  280.463   61.796  340.238  102.074  245.879   77.642   62.355   10.645   53.311   9.4781 9.043816 14.25322 
1 1 1   -3  -15   11 o   50.173   6.9883  211.024   54.408  238.669   83.220  190.387   71.903   52.047   10.388   46.519   9.9889 5.528214 14.41173 
1 1 1   -3  -15   12 o   40.327   7.7339  139.294   47.937  150.362   69.252  129.113   66.422   41.047   10.527   38.093   10.563 2.953922 14.91320 
1 1 1   -3  -15   13 o   89.409   6.6999  662.119   94.853  726.795  153.687  622.325  120.553   91.136   10.782   85.424   8.9822 5.711540 14.03290 
1 1 1   -3  -15   14 o   75.611   9.7886  495.920  115.280  495.569  119.302  500.854  447.737   75.338   10.190   62.056   26.246 13.28200 28.15472 
1 1 1   -3  -15   15 o   19.044   8.0960   4.6755   42.965   8.2624   61.124   1.1723   60.406   22.585   9.6304   21.837   9.4455 0.7484303 13.48930 
1 1 1   -3  -15   16 o   29.522   9.4363   76.145   50.193  100.483   70.694   51.405   71.277   33.526   11.229   27.845   10.951 5.681044 15.68471 
1 1 1   -3  -15   17 o   52.528   11.277  260.826   91.658  197.464  307.919  266.986   96.010   44.963   20.279   52.850   11.699 -7.887131 23.41172 
1 1 1   -3  -15   18 o   30.432   11.694   77.181   79.810   0.0000   0.0000   77.181   79.810  ?   ?    30.432   11.694 0.000000 11.69381 
1 1 1   -3  -15   19 o   28.880   9.9086   78.365   55.063   61.182   78.457   95.044   77.299   27.944   11.320   31.325   11.623 -3.381662 16.22421 
1 1 1   -3  -14    1 o  172.007   11.850  2517.48  323.131  2303.88  470.670  2707.91  444.411  156.896   19.209  173.815   16.217 -16.91930 25.13931 
1 1 1   -3  -14    2 o   43.683   10.020  164.792   68.329   79.741  294.618  169.627   70.245   48.311   20.878   44.295   10.159 4.015930 23.21862 
1 1 1   -3  -14    3 o   38.251   10.180  126.320   63.203   25.860  291.683  131.269   64.741   46.076   20.323   38.967   10.271 7.109093 22.77073 
1 1 1   -3  -14    4 o   51.199   6.7881  216.837   54.068  201.836   78.585  230.321   74.505   48.280   10.504   52.035   9.3190 -3.755630 14.04177 
1 1 1   -3  -14    5 o   20.888   8.7071   9.6700   48.179  146.573  287.086   5.7025   48.872   50.549   21.178   20.592   8.6882 29.95659 22.89076 
1 1 1   -3  -14    6 o   52.418   8.4694  231.690   68.395  609.056  323.776  214.064   69.974   75.959   23.933   50.145   9.0831 25.81406 25.59886 
1 1 1   -3  -14    7 o   82.815   8.7708  573.300  114.091  474.270  305.228  589.383  123.007   67.686   23.323   83.714   9.3731 -16.02843 25.13574 
1 1 1   -3  -14    8 o   69.576   8.0182  403.591   87.353  711.080  319.989  378.831   90.802   81.714   23.373   67.132   8.6835 14.58120 24.93373 
1 1 1   -3  -14    9 o   19.454   7.6292   19.283   34.504   5.3470   52.563   29.835   45.738   21.174   8.9760   22.848   8.8326 -1.674660 12.59299 
1 1 1   -3  -14   10 o   52.277   6.2128  225.621   50.790  252.281   77.825  205.843   67.033   54.263   9.3281   49.050   8.8956 5.212605 12.88973 
1 1 1   -3  -14   11 o   64.167   6.0769  338.374   61.455  447.079  104.269  280.513   76.072   72.570   9.2159   57.526   8.5510 15.04414 12.57188 
1 1 1   -3  -14   12 o   24.435   8.4359   46.060   39.942   13.128   59.045   73.845   54.234   22.957   9.6102   29.891   9.8288 -6.933739 13.74630 
1 1 1   -3  -14   13 o   92.582   6.7629  708.407   99.177  813.732  160.356  643.160  126.212   96.944   10.540   86.885   9.2495 10.05912 14.02317 
1 1 1   -3  -14   14 f   23.218   9.4347   23.088   54.692   23.088   54.692   0.0000   0.0000   23.218   9.4347  ?   ?  0.000000 9.434711 
1 1 1   -3  -14   15 o   24.126   8.7226   42.580   43.096   30.756   59.357   55.762   62.673   24.707   9.9027   27.976   10.449 -3.269787 14.39581 
1 1 1   -3  -14   16 o   51.499   23.388  182.587  418.013   0.0000   0.0000  182.587  418.013  ?   ?    51.499   23.388 0.000000 23.38807 
1 1 1   -3  -14   17 o   23.647   8.9418   38.105   46.199   54.321   64.702   21.239   65.988   27.673   10.554   24.377   10.178 3.295937 14.66212 
1 1 1   -3  -14   18 o   29.233   9.6292   74.857   52.046   47.460   71.430  105.864   75.990   27.263   10.886   34.069   11.641 -6.805780 15.93772 
1 1 1   -3  -14   19 o   51.070   8.2595  231.641   64.984  235.021   88.960  227.774   95.154   49.181   11.539   47.737   12.389 1.444328 16.93071 
1 1 1   -3  -14   20 o   76.859   7.8701  528.072   95.121  435.737  111.552  774.083  182.084   66.718   10.856   84.410   14.016 -17.69221 17.72827 
1 1 1   -3  -13    1 o  102.305   7.4531  854.213  120.782  1217.79  350.904  805.349  128.643  115.309   19.792   99.077   8.2145 16.23238 21.42893 
1 1 1   -3  -13    2 o   74.087   9.8072  458.367  113.043   87.716  233.567  571.748  129.181   46.077   19.186   82.810   9.9815 -36.73248 21.62723 
1 1 1   -3  -13    3 o   60.771   6.1146  300.968   58.465  333.859   88.735  275.737   77.719   63.284   9.0485   57.490   8.7518 5.794277 12.58848 
1 1 1   -3  -13    4 o  106.930   5.6930  924.101   96.748  1047.45  157.535  849.406  122.591  112.854   8.8219  101.977   7.5912 10.87719 11.63841 
1 1 1   -3  -13    5 o  110.752   11.381  1030.37  198.190   0.0000   0.0000  1030.37  198.190  ?   ?   110.752   11.381 0.000000 11.38115 
1 1 1   -3  -13    6 o   51.464   6.2985  217.271   50.623  247.220   76.770  194.230   67.337   54.173   9.2147   47.900   9.1471 6.272556 12.98385 
1 1 1   -3  -13    7 o   31.567   7.8570   84.487   39.404   91.559   60.020   79.131   52.238   33.177   10.280   30.941   9.5914 2.236021 14.06000 
1 1 1   -3  -13    8 o   65.758   6.2075  353.326   64.338  442.654  109.773  306.585   79.406   72.519   9.7362   60.581   8.4475 11.93758 12.89006 
1 1 1   -3  -13    9 o   31.776   7.6291   85.840   38.178   89.207   57.523   83.189   51.041   32.619   10.057   31.444   9.4291 1.174627 13.78612 
1 1 1   -3  -13   10 o   95.080   6.0053  736.474   90.605  779.727  140.407  705.612  118.604   96.495   9.2354   92.249   8.1443 4.245903 12.31348 
1 1 1   -3  -13   11 o   20.088   8.3248   10.631   43.675  143.972  294.655   7.6359   44.163   49.959   21.219   19.835   8.3080 30.12376 22.78784 
1 1 1   -3  -13   12 o   19.998   8.3048   10.196   43.595   68.092  286.184   8.8204   44.110   46.155   20.251   19.938   8.3228 26.21771 21.89468 
1 1 1   -3  -13   13 o   74.956   8.1475  470.639   95.840  457.320   99.299  651.898  366.321   73.673   8.6128   74.368   25.555 -0.6950912 26.96708 
1 1 1   -3  -13   14 o   18.868   7.7439   11.600   37.308 -21.7589   52.825   44.801   52.700   18.709   8.4224   25.652   9.5812 -6.942762 12.75685 
1 1 1   -3  -13   15 o   35.237   8.0939  107.419   44.534   94.643   61.023  121.977   65.139   33.119   10.383   37.109   10.522 -3.989296 14.78208 
1 1 1   -3  -13   16 o   31.890   10.828   84.824   65.743   0.0000   0.0000   84.824   65.743  ?   ?    31.890   10.828 0.000000 10.82788 
1 1 1   -3  -13   17 o   30.884   9.1235   82.791   48.057   96.821   68.016   68.805   67.910   33.510   11.006   29.959   10.931 3.550890 15.51236 
1 1 1   -3  -13   18 o   61.740   10.049  338.278   95.557  348.671   98.161  150.150  417.626   62.621   10.177   49.018   22.670 13.60223 24.84968 
1 1 1   -3  -13   19 o   42.218   8.9256  159.880   58.225  171.531   82.089  148.084   82.599   42.328   11.745   39.328   12.039 3.000603 16.81944 
1 1 1   -3  -13   20 o   36.313   9.5587  122.515   56.121  121.291   77.765  123.845   81.072   35.531   11.774   35.828   12.025 -0.2961769 16.82899 
1 1 1   -3  -13   21 o   60.375   13.035  388.017  121.854   0.0000   0.0000  388.017  121.854  ?   ?    60.375   13.035 0.000000 13.03532 
1 1 1   -3  -12    1 o  165.455   9.3372  2231.74  245.408  2155.11  405.407  2276.06  308.314  159.181   16.193  166.072   11.714 -6.891312 19.98595 
1 1 1   -3  -12    2 o  163.932   8.3026  2180.19  216.384  2663.20  517.936  2078.06  238.165  175.442   18.802  159.657   9.3938 15.78485 21.01769 
1 1 1   -3  -12    3 o   43.309   7.1919  155.142   47.938  205.030   73.609  118.399   63.172   49.397   9.6888   37.507   10.262 11.88948 14.11312 
1 1 1   -3  -12    4 f  154.999   7.2573  1938.17  179.419  1899.25  250.507  1979.16  257.096  152.200   10.381  155.360   10.436 -3.160080 14.71957 
1 1 1   -3  -12    5 o  205.626   8.3439  3426.25  273.662  3622.66  427.579  3289.97  356.167  208.802   12.902  199.939   11.214 8.863205 17.09388 
1 1 1   -3  -12    6 o  104.147   6.0306  875.695   99.750  1049.77  167.796  780.557  124.049  113.133   9.3834   97.839   8.0196 15.29453 12.34350 
1 1 1   -3  -12    7 o   97.579   6.0852  769.886   94.238  863.526  162.732  722.637  115.594  102.186   10.117   94.116   7.7698 8.070633 12.75639 
1 1 1   -3  -12    8 o  117.064   10.022  1133.51  185.329  1391.76  260.348  868.222  263.878  128.372   12.889   98.840   17.372 29.53123 21.63130 
1 1 1   -3  -12    9 o   33.386   10.033   93.093   57.746   87.473   59.370  191.610  248.560   32.623   10.244   52.305   20.487 -19.68245 22.90492 
1 1 1   -3  -12   10 o  103.118   5.5418  860.437   90.814  868.646  130.060  852.627  126.861  102.818   7.9935  101.907   7.8655 0.9106216 11.21440 
1 1 1   -3  -12   11 o   46.753   6.3259  180.411   45.962  210.619   71.365  159.001   60.081   49.718   9.3422   43.143   9.0211 6.574860 12.98682 
1 1 1   -3  -12   12 o   19.657   7.4729   22.903   32.377   24.186   46.816   21.727   44.824   22.331   8.8454   21.684   8.6343 0.6468430 12.36094 
1 1 1   -3  -12   13 o   40.784   9.1853  143.730   58.315  143.730   58.315   0.0000   0.0000   40.784   9.1853  ?   ?  0.000000 9.185298 
1 1 1   -3  -12   14 o  139.269   10.147  1646.48  223.857  1680.35  421.798  1633.20  264.123  128.679   21.296  136.870   12.227 -8.191101 24.55630 
1 1 1   -3  -12   15 o   98.611   8.7003  818.019  135.441  985.286  407.155  797.206  143.620   90.038   26.544   96.920   9.4090 -6.881470 28.16232 
1 1 1   -3  -12   16 o   74.286   6.3569  455.444   74.596  416.795   98.556  507.282  114.141   69.850   9.0594   76.908   9.5072 -7.058014 13.13241 
1 1 1   -3  -12   17 o   40.128   7.7503  138.149   47.810  118.120   64.070  163.314   71.818   36.488   10.465   42.713   10.593 -6.224487 14.89093 
1 1 1   -3  -12   18 o   77.372   6.5683  496.611   80.294  425.494  101.361  616.418  131.561   70.248   9.2730   84.259   9.9833 -14.01129 13.62546 
1 1 1   -3  -12   19 o   70.935   9.7978  442.536  107.897  461.914  111.769  177.303  413.506   72.396   9.9417   49.630   22.810 22.76598 24.88257 
1 1 1   -3  -12   20 o   17.119   7.7862 -21.6946   46.550   27.640   62.221 -84.4101   70.153   24.255   9.9830   17.834   8.5544 6.421667 13.14679 
1 1 1   -3  -12   21 o   54.693   7.8950  263.251   66.879  205.349   85.705  353.411  106.946   45.700   11.706   60.631   11.479 -14.93087 16.39487 
1 1 1   -3  -11    1 o  147.566   7.2625  1749.53  170.937  2711.16  558.221  1650.03  179.563  178.525   19.945  142.999   7.9033 35.52634 21.45350 
1 1 1   -3  -11    2 f  305.233   13.308  7612.95  647.922  7811.56  1186.02  7528.46  773.557  299.401   25.066  301.450   16.147 -2.049713 29.81663 
1 1 1   -3  -11    3 o  262.649   9.7880  5575.05  410.049  5719.33  617.213  5461.06  548.622  263.458   14.747  258.163   13.369 5.294250 19.90500 
1 1 1   -3  -11    4 o  134.122   10.725  1466.97  227.517   0.0000   0.0000  1466.97  227.517  ?   ?   134.122   10.725 0.000000 10.72491 
1 1 1   -3  -11    5 o  149.822   6.9814  1803.21  166.834  1711.69  225.727  1913.40  247.675  145.143   9.8079  153.387   10.181 -8.243011 14.13693 
1 1 1   -3  -11    7 o   82.815   5.4429  552.189   71.496  608.034  111.669  513.394   93.074   86.425   8.1989   79.507   7.4252 6.917740 11.06145 
1 1 1   -3  -11    8 o  129.719   6.8339  1358.49  140.897  1390.48  209.076  1331.88  190.706  130.304   10.139  127.740   9.4265 2.563934 13.84438 
1 1 1   -3  -11    9 o  224.399   8.4575  4085.12  302.711  4350.66  479.904  3909.66  390.109  228.462   13.226  217.839   11.266 10.62364 17.37401 
1 1 1   -3  -11   10 o  271.363   9.9527  6038.28  430.784  6556.14  713.220  5740.85  540.516  276.135   16.265  262.137   12.927 13.99832 20.77675 
1 1 1   -3  -11   11 o   60.770   8.1265  305.978   76.798  300.119   80.730  361.759  249.106   60.019   8.6855   62.998   21.079 -2.979607 22.79804 
1 1 1   -3  -11   12 o   88.264   8.6467  645.211  120.168  684.660  137.099  514.430  249.625   90.549   9.6409   73.064   20.556 17.48507 22.70412 
1 1 1   -3  -11   13 o   57.979   5.6822  274.556   51.873  270.187   73.122  278.983   73.598   56.765   8.3234   57.729   8.2255 -0.9646721 11.70207 
1 1 1   -3  -11   14 o   95.597   5.8718  744.614   89.100  682.061  112.858  848.115  145.171   90.708   7.8787  100.584   9.1487 -9.875267 12.07363 
1 1 1   -3  -11   15 o   48.267   9.0825  200.055   67.356   0.0000   0.0000  200.055   67.356  ?   ?    48.267   9.0825 0.000000 9.082466 
1 1 1   -3  -11   16 o  112.606   10.812  1092.59  191.811   0.0000   0.0000  1092.59  191.811  ?   ?   112.606   10.812 0.000000 10.81231 
1 1 1   -3  -11   17 o  106.415   7.0789  938.068  119.468  930.819  169.776  945.178  168.143  103.825   10.391  104.780   10.190 -0.9542389 14.55383 
1 1 1   -3  -11   18 o   32.937   8.5510   94.541   45.318   79.473   61.062  113.018   67.617   30.927   10.436   35.776   10.881 -4.848675 15.07641 
1 1 1   -3  -11   19 o  101.438   7.2090  857.808  115.879  834.891  157.788  884.639  170.733   97.955   10.251  100.375   10.836 -2.419785 14.91644 
1 1 1   -3  -11   20 o   38.382   8.9001  130.912   53.427  145.598   72.524  113.485   79.005   39.742   11.044   35.534   11.871 4.208321 16.21385 
1 1 1   -3  -11   21 o   80.084   7.6511  551.385   96.542  627.185  141.635  485.607  131.941   82.411   11.054   71.586   11.979 10.82565 16.29947 
1 1 1   -3  -11   22 o   36.589   10.014  127.540   60.148  151.126   82.454  100.714   87.937   38.708   12.059   32.962   12.364 5.746414 17.27058 
1 1 1   -3  -10    1 f   62.404   8.4914  318.445   82.325  209.251  208.413  338.633   89.612   53.816   19.214   64.295   8.9835 -10.47905 21.21045 
1 1 1   -3  -10    2 o   79.219   5.5810  504.510   70.068  514.470   99.397  494.673   98.789   79.683   7.9258   78.101   8.0454 1.582253 11.29368 
1 1 1   -3  -10    3 o  334.832   14.256  9123.12  761.364  9358.76  984.030  8771.64  1201.78  336.449   18.407  322.094   23.556 14.35501 29.89452 
1 1 1   -3  -10    4 o   52.291   8.6543  225.447   69.656  320.624  176.077  207.788   75.843   61.572   17.243   49.942   9.8709 11.62946 19.86862 
1 1 1   -3  -10    7 o  208.911   8.1095  3509.83  270.222  3635.59  407.472  3411.10  361.031  211.202   12.147  204.927   11.087 6.274551 16.44567 
1 1 1   -3  -10    8 f  195.684   7.8264  3080.53  244.277  3092.90  352.707  3069.13  338.641  194.817   11.400  194.216   10.977 0.6011505 15.82573 
1 1 1   -3  -10    9 o  115.175   6.1315  1067.42  112.234  1101.02  174.441  1043.68  146.609  116.271   9.4889  113.495   8.1530 2.775391 12.51044 
1 1 1   -3  -10   10 o  142.663   6.0406  1634.94  137.454  1806.38  226.228  1534.62  173.062  148.854   9.5793  137.642   7.9162 11.21178 12.42695 
1 1 1   -3  -10   11 o  133.105   10.502  1459.78  221.148   0.0000   0.0000  1459.78  221.148  ?   ?   133.105   10.502 0.000000 10.50179 
1 1 1   -3  -10   12 o  119.573   8.0173  1167.48  152.023  1167.48  152.023   0.0000   0.0000  119.573   8.0173  ?   ?  0.000000 8.017326 
1 1 1   -3  -10   13 o  122.370   6.1582  1213.94  119.814  1189.42  167.860  1239.42  171.070  120.105   8.8241  122.624   8.8051 -2.518921 12.46568 
1 1 1   -3  -10   14 o   38.623   9.2663  128.216   56.353   0.0000   0.0000  128.216   56.353  ?   ?    38.623   9.2663 0.000000 9.266314 
1 1 1   -3  -10   15 o  161.333   8.7261  2162.94  223.714  2303.06  373.717  2084.68  279.282  160.697   14.745  156.296   11.279 4.401215 18.56385 
1 1 1   -3  -10   16 o  115.533   6.6672  1094.87  122.340  979.595  156.557  1275.66  196.063  107.927   9.1817  122.595   10.117 -14.66837 13.66225 
1 1 1   -3  -10   17 o   61.795   9.3084  326.965   88.900   0.0000   0.0000  326.965   88.900  ?   ?    61.795   9.3084 0.000000 9.308402 
1 1 1   -3  -10   18 o   64.442   6.3324  343.439   64.248  332.005   87.861  356.579   94.190   62.194   9.1285   64.330   9.4622 -2.136150 13.14777 
1 1 1   -3  -10   19 o   35.369   8.5113  109.086   47.434   83.245   62.310  144.702   73.152   31.500   10.542   40.103   11.072 -8.603308 15.28821 
1 1 1   -3  -10   20 o   49.977   7.5517  212.312   58.320  211.853   79.778  212.840   85.470   48.597   10.591   48.393   11.281 0.2035789 15.47386 
1 1 1   -3  -10   21 o   21.730   8.8293   21.823   47.893   45.248   62.356 -11.8730   74.787   26.289   10.271   22.849   10.173 3.439846 14.45630 
1 1 1   -3  -10   22 o   53.563   8.3128  253.415   68.718  255.995   91.809  250.127  103.622   51.720   11.433   49.956   12.911 1.763283 17.24573 
1 1 1   -3  -10   23 o   18.492   8.4707 -22.9996   56.371 -54.6297   76.461   14.666   83.437   19.770   9.3227   24.798   10.906 -5.027699 14.34766 
1 1 1   -3   -9    1 o  327.652   13.989  8688.00  731.056  8991.14  1357.61  8564.20  867.584  326.478   26.294  323.839   16.855 2.638519 31.23203 
1 1 1   -3   -9    3 o  152.131   6.5959  1851.83  160.051  1841.68  224.265  1862.37  228.485  151.180   9.3462  152.010   9.4707 -0.8297577 13.30583 
1 1 1   -3   -9    4 o   99.072   5.2117  786.587   82.066  797.344  117.083  776.197  115.062   99.502   7.4309   98.170   7.4027 1.332016 10.48898 
1 1 1   -3   -9    5 o  141.859   5.8861  1609.49  133.185  1721.81  207.843  1531.24  173.483  146.184   8.9572  137.986   7.9154 8.197388 11.95343 
1 1 1   -3   -9    6 o  106.808   9.2560  923.370  156.127   0.0000   0.0000  923.370  156.127  ?   ?   106.808   9.2560 0.000000 9.255961 
1 1 1   -3   -9    7 o  251.194   9.3974  5075.03  376.517  5002.26  518.951  5155.92  547.117  248.049   13.164  251.649   13.682 -3.599350 18.98643 
1 1 1   -3   -9    8 o  211.374   9.5715  3598.11  322.700  4003.74  672.910  3476.97  367.746  218.904   19.476  207.133   11.172 11.77116 22.45284 
1 1 1   -3   -9    9 f  134.077   9.9489  1458.95  211.246  1208.84  237.500  2406.31  462.227  121.356   12.446  169.792   17.310 -48.43566 21.31952 
1 1 1   -3   -9   10 f   19.123   7.6683   13.935   35.611   18.875   51.875   9.5314   48.974   22.871   9.2255   21.279   8.8167 1.591923 12.76104 
1 1 1   -3   -9   11 o   57.884   8.3740  275.901   75.068  290.529   80.439  177.221  208.922   59.344   8.7617   50.952   19.068 8.391655 20.98456 
1 1 1   -3   -9   12 o  147.062   6.3776  1740.82  149.598  1702.43  202.066  1787.38  222.538  144.577   8.8044  147.910   9.4828 -3.332520 12.93991 
1 1 1   -3   -9   13 o   75.023   5.8361  456.001   69.287  466.385  103.812  447.660   93.044   75.140   8.8301   73.817   8.0321 1.323151 11.93676 
1 1 1   -3   -9   14 o   71.992   7.8105  427.139   88.249   0.0000   0.0000  427.139   88.249  ?   ?    71.992   7.8105 0.000000 7.810540 
1 1 1   -3   -9   15 o  166.384   11.070  2337.64  292.095  2644.50  444.212  2103.89  387.700  171.484   16.442  153.195   16.108 18.28908 23.01756 
1 1 1   -3   -9   16 o   44.825   6.4507  166.844   44.791  125.518   58.197  226.899   70.156   38.046   9.5924   51.655   8.8324 -13.60893 13.03942 
1 1 1   -3   -9   17 o   44.538   6.6754  165.563   45.961  169.173   63.468  161.581   66.647   44.218   9.2939   43.014   9.9171 1.204628 13.59135 
1 1 1   -3   -9   18 o   37.286   10.569  122.429   65.736   0.0000   0.0000  122.429   65.736  ?   ?    37.286   10.569 0.000000 10.56897 
1 1 1   -3   -9   19 o   42.977   7.4353  156.998   49.123  141.940   65.359  176.546   74.470   39.968   10.214   44.460   10.643 -4.491871 14.75121 
1 1 1   -3   -9   20 o   23.807   8.8344   39.161   44.661   33.314   59.226   46.868   67.997   24.971   9.9307   27.520   10.733 -2.548409 14.62232 
1 1 1   -3   -9   21 o   24.191   9.0586   40.586   47.166   48.533   61.515   29.250   73.474   26.808   10.275   26.208   10.824 0.6008644 14.92406 
1 1 1   -3   -9   22 f   42.845   11.511  174.811   80.347  196.407   83.053 -140.3951  317.305   45.473   11.456   37.028   17.871 8.444614 21.22795 
1 1 1   -3   -9   23 o   88.062   7.9999  680.381  111.142  781.237  167.520  601.081  148.543   89.631   12.021   78.200   12.317 11.43044 17.21025 
1 1 1   -3   -8    1 o  206.771   9.0677  3428.46  299.058  3792.38  621.076  3318.61  341.220  214.949   18.289  202.962   10.577 11.98676 21.12717 
1 1 1   -3   -8    2 o  234.750   12.658  4454.86  472.190  4980.90  801.538  4175.27  584.354  245.610   20.652  226.235   16.303 19.37473 26.31152 
1 1 1   -3   -8    3 o  104.631   9.2504  884.877  152.788  2053.49  419.638  706.284  164.048  158.099   16.903   93.044   11.285 65.05550 20.32375 
1 1 1   -3   -8    4 o   73.160   9.6029  436.754  109.351  820.258  179.086  208.764  138.081  100.347   11.391   50.711   15.573 49.63613 19.29439 
1 1 1   -3   -8    5 o  142.405   8.7460  1631.79  197.695  1621.82  263.749  1644.58  298.660  141.454   11.798  142.137   13.329 -0.6831360 17.80033 
1 1 1   -3   -8    6 o  219.146   8.2752  3848.67  289.252  3853.60  413.037  3843.92  405.203  218.408   11.901  218.183   11.686 0.2245026 16.67944 
1 1 1   -3   -8    7 o  221.386   8.2280  3928.96  290.544  4089.31  439.597  3804.58  387.163  224.820   12.306  217.092   11.219 7.727188 16.65246 
1 1 1   -3   -8    8 o   78.546   5.2883  495.422   65.868  457.449   89.563  540.153   97.208   75.177   7.5724   81.757   7.5392 -6.580345 10.68555 
1 1 1   -3   -8    9 o   76.672   5.7578  472.965   69.900  448.571  103.672  493.298   94.649   74.185   8.9416   78.049   7.7035 -3.863831 11.80237 
1 1 1   -3   -8   10 o  207.139   7.9759  3446.55  263.518  3551.17  393.187  3361.25  355.063  209.042   11.841  203.627   10.973 5.414871 16.14333 
1 1 1   -3   -8   11 o   44.370   8.8415  164.172   60.375  601.902  211.342  125.274   63.001   84.032   16.357   38.658   10.104 45.37358 19.22593 
1 1 1   -3   -8   12 o  183.427   8.5392  2716.65  249.830  2825.79  446.118  2666.78  301.550  184.016   15.339  180.882   10.497 3.133911 18.58707 
1 1 1   -3   -8   13 o  216.389   12.342  3874.32  424.220   0.0000   0.0000  3874.32  424.220  ?   ?   216.389   12.342 0.000000 12.34217 
1 1 1   -3   -8   14 o   56.288   5.7634  257.767   51.014  244.208   72.745  270.887   71.560   54.087   8.7294   57.199   8.0676 -3.112160 11.88651 
1 1 1   -3   -8   15 o  124.921   7.3215  1273.93  145.245  1362.49  236.883  1220.57  183.863  126.910   11.839  121.277   9.5830 5.633278 15.23138 
1 1 1   -3   -8   16 o   64.633   8.6787  350.291   87.209  382.977   92.728   99.992  256.602   67.577   8.8128   46.798   19.835 20.77828 21.70499 
1 1 1   -3   -8   17 o   28.668   7.8797   69.909   37.146   56.020   50.896   85.740   54.337   27.146   9.5141   31.835   9.7680 -4.689753 13.63565 
1 1 1   -3   -8   18 o   26.315   8.2969   57.179   38.906   53.987   52.089   61.207   58.512   26.909   9.6059   28.502   10.180 -1.592253 13.99677 
1 1 1   -3   -8   19 o   25.014   9.9262   33.062   59.054   0.0000   0.0000   33.062   59.054  ?   ?    25.014   9.9262 0.000000 9.926198 
1 1 1   -3   -8   20 o   65.413   6.8276  356.331   70.186  376.636   98.904  335.732   99.616   65.927   9.6951   61.775   10.485 4.151920 14.28032 
1 1 1   -3   -8   21 o   82.202   6.8928  562.526   89.540  551.988  122.121  574.779  131.675   79.765   9.8051   80.996   10.435 -1.230240 14.31889 
1 1 1   -3   -8   22 o   56.528   7.7714  274.799   68.216  302.414   96.311  246.998   96.634   57.470   10.906   51.087   12.054 6.382813 16.25516 
1 1 1   -3   -8   23 o   56.610   10.874  300.556   94.617  311.438  100.345  213.316  284.115   57.241   11.391   44.580   19.840 12.66121 22.87729 
1 1 1   -3   -8   24 o   47.916   9.8214  219.803   72.540  387.936  123.260  130.714   89.724   60.311   13.181   35.386   12.610 24.92474 18.24156 
1 1 1   -3   -7    1 o  166.396   7.9304  2219.96  210.479  2054.30  308.880  2363.56  287.583  159.023   12.273  171.018   10.595 -11.99501 16.21321 
1 1 1   -3   -7    2 o   73.909   4.8772  438.429   57.172  470.841   84.566  411.144   77.590   76.355   7.0223   71.324   6.9068 5.031464 9.849732 
1 1 1   -3   -7    4 o  308.617   11.056  7670.84  544.215  7419.89  718.625  8008.29  833.323  302.322   14.903  312.939   16.756 -10.61694 22.42432 
1 1 1   -3   -7    5 o  108.233   5.3869  936.275   92.996  943.957  132.540  928.826  130.514  108.280   7.7248  107.412   7.6684 0.8684006 10.88473 
1 1 1   -3   -7    6 o  144.463   5.8739  1668.42  135.346  1720.45  200.102  1624.54  183.758  146.244   8.6165  142.163   8.1377 4.081009 11.85185 
1 1 1   -3   -7    7 o  118.936   8.1068  1138.44  152.874   0.0000   0.0000  1138.44  152.874  ?   ?   118.936   8.1068 0.000000 8.106843 
1 1 1   -3   -7    8 o   99.825   7.9077  803.208  124.879  1043.01  204.564  660.759  157.666  113.262   11.482   89.938   11.236 23.32366 16.06497 
1 1 1   -3   -7    9 o  167.852   6.7292  2255.07  180.158  2176.51  239.075  2358.30  274.057  164.400   9.1536  170.974   10.094 -6.574463 13.62650 
1 1 1   -3   -7   10 o  194.467   10.228  3053.64  316.125  3053.64  316.125   0.0000   0.0000  194.467   10.228  ?   ?  0.000000 10.22762 
1 1 1   -3   -7   11 o  112.969   6.6856  1026.39  119.931  1184.46  220.937  960.356  142.802  120.424   11.648  109.013   8.2745 11.41106 14.28775 
1 1 1   -3   -7   12 o  113.447   6.7405  1036.44  121.421  1017.80  180.884  1051.73  163.811  111.707   10.267  113.835   9.0980 -2.128448 13.71799 
1 1 1   -3   -7   13 o  204.956   11.734  3442.00  382.011   0.0000   0.0000  3442.00  382.011  ?   ?   204.956   11.734 0.000000 11.73431 
1 1 1   -3   -7   14 o  107.588   6.0189  934.088  102.873  824.323  136.735  1077.26  156.163  100.415   8.6208  114.896   8.5833 -14.48116 12.16512 
1 1 1   -3   -7   15 o  122.869   7.2949  1228.71  142.324  1434.84  259.645  1140.17  170.167  130.296   12.653  117.669   9.1383 12.62640 15.60790 
1 1 1   -3   -7   16 o   22.084   7.7234   35.733   33.532   37.363   47.681   34.139   47.166   24.271   9.1041   23.758   9.0226 0.5128689 12.81768 
1 1 1   -3   -7   17 o   82.522   8.1390  565.947  105.734  543.045  112.092  750.833  318.484   80.516   8.8757   84.745   22.982 -4.229485 24.63615 
1 1 1   -3   -7   18 o   64.756   6.0832  344.231   62.096  327.616   85.754  362.547   90.036   62.172   8.9016   65.477   8.8476 -3.305504 12.55066 
1 1 1   -3   -7   19 o  119.410   7.0245  1176.55  133.200  1064.14  171.006  1349.95  212.397  111.879   9.6782  125.225   10.738 -13.34621 14.45569 
1 1 1   -3   -7   20 o   25.730   9.0522   50.821   46.096   79.189   65.993   23.795   64.413   31.235   10.840   24.737   10.166 6.498001 14.86148 
1 1 1   -3   -7   21 o   48.966   7.8798  204.365   59.455  198.439   79.203  212.015   89.990   47.057   10.783   48.236   11.795 -1.178825 15.98110 
1 1 1   -3   -7   22 o   57.870   7.7558  285.967   69.788  279.571   92.055  294.610  107.015   55.603   10.769   56.164   12.288 -0.5614281 16.33857 
1 1 1   -3   -7   23 o   28.893   10.181   70.590   58.331   46.460   73.193  112.592   96.567   27.322   10.980   35.335   13.014 -8.013458 17.02709 
1 1 1   -3   -7   24 o   23.053   9.8203   18.822   63.448   31.103   80.682  -1.0812  102.711   26.007   11.076   26.036   11.730 -0.2871132E-01 16.13326 
1 1 1   -3   -6    1 f  188.930   8.2628  2869.64  248.999  3376.15  567.047  2748.64  277.150  201.301   17.846  184.443   9.4525 16.85806 20.19443 
1 1 1   -3   -6    2 o  215.188   8.0650  3721.46  276.815  4006.16  447.275  3544.72  352.417  221.671   12.703  209.177   10.597 12.49391 16.54313 
1 1 1   -3   -6    3 o  106.019   5.0659  899.072   85.666  950.741  128.700  857.968  114.790  108.581   7.4768  103.192   7.0158 5.388565 10.25299 
1 1 1   -3   -6    4 o  104.487   4.9033  872.997   81.717  881.704  116.386  864.532  114.762  104.630   7.0146  103.606   6.9853 1.023811 9.899433 
1 1 1   -3   -6    5 o  258.112   9.5158  5361.81  391.762  5356.79  556.482  5366.74  551.619  256.420   13.655  256.712   13.519 -0.2918396 19.21567 
1 1 1   -3   -6    6 o  220.290   8.2803  3893.64  290.944  3822.76  396.651  3976.19  428.056  217.380   11.481  221.522   12.161 -4.141357 16.72433 
1 1 1   -3   -6    7 o  326.621   11.890  8600.02  619.436  8607.35  879.044  8592.80  873.016  324.518   17.042  324.291   16.937 0.2268982 24.02695 
1 1 1   -3   -6    8 o  298.798   10.893  7178.83  519.130  7189.18  737.163  7168.66  731.195  297.353   15.597  296.965   15.491 0.3879089 21.98242 
1 1 1   -3   -6    9 o  142.661   5.8310  1627.02  132.683  1609.08  184.303  1646.31  191.170  141.471   8.2028  143.074   8.4141 -1.602646 11.75092 
1 1 1   -3   -6   10 o  102.634   9.6515  853.589  156.143  853.589  156.143   0.0000   0.0000  102.634   9.6515  ?   ?  0.000000 9.651517 
1 1 1   -3   -6   11 o  190.391   8.2857  2909.77  251.617  2590.85  320.079  3425.65  407.091  178.818   11.280  205.373   12.487 -26.55461 16.82724 
1 1 1   -3   -6   12 o  139.101   9.1379  1564.64  201.614   0.0000   0.0000  1564.64  201.614  ?   ?   139.101   9.1379 0.000000 9.137901 
1 1 1   -3   -6   13 o  215.190   9.4791  3742.14  325.353  4367.94  713.291  3577.73  365.601  226.742   19.925  209.673   10.970 17.06866 22.74522 
1 1 1   -3   -6   14 o  101.152   6.8160  827.171  109.329  744.167  133.027  999.919  191.908   95.469   8.8361  110.122   11.076 -14.65231 14.16884 
1 1 1   -3   -6   15 o   52.179   5.9354  221.994   48.520  186.733   67.027  260.811   70.326   47.063   9.2589   56.138   8.0874 -9.074718 12.29364 
1 1 1   -3   -6   16 o   82.063   6.2889  547.857   81.691  660.597  138.417  487.602  101.193   88.938   9.9267   76.790   8.3988 12.14806 13.00309 
1 1 1   -3   -6   17 o   74.226   6.2087  450.139   72.832  428.014   97.673  477.847  109.305   71.537   8.7420   75.426   9.2814 -3.889557 12.75019 
1 1 1   -3   -6   18 o  106.806   10.352  969.840  174.143  969.840  174.143   0.0000   0.0000  106.806   10.352  ?   ?  0.000000 10.35215 
1 1 1   -3   -6   19 o  102.120   7.1297  860.813  115.404  957.646  182.553  796.358  148.940  105.357   11.027   96.779   9.7829 8.577423 14.74079 
1 1 1   -3   -6   20 o   17.650   7.7728  -8.9379   42.506   8.6985   58.877 -28.1359   61.429   22.464   9.5101   19.871   9.0010 2.593079 13.09431 
1 1 1   -3   -6   21 o   97.349   7.2401  788.563  111.616  890.172  177.392  721.974  143.605  100.648   11.242   91.429   10.011 9.218910 15.05331 
1 1 1   -3   -6   22 o   65.872   7.4319  365.894   76.720  446.468  115.042  301.358  102.958   71.097   10.457   57.535   11.619 13.56153 15.63208 
1 1 1   -3   -6   23 o   31.068   10.213   85.437   58.563   64.523   73.477  121.860   96.966   29.313   11.231   36.482   13.097 -7.169542 17.25294 
1 1 1   -3   -6   24 o   55.715   11.992  305.747  103.414  305.747  103.414   0.0000   0.0000   55.715   11.992  ?   ?  0.000000 11.99199 
1 1 1   -3   -5    1 o  170.234   9.6257  2344.51  260.294  2231.53  337.841  2509.55  408.315  165.122   12.931  174.490   14.811 -9.367737 19.66126 
1 1 1   -3   -5    2 o  127.900   7.9794  1319.79  161.971  1167.39  178.259  2041.30  387.855  119.984   9.3894  156.915   15.708 -36.93155 18.30000 
1 1 1   -3   -5    3 o  201.270   10.916  3288.41  349.135  3061.54  420.754  3789.94  625.595  193.189   13.744  212.684   18.629 -19.49464 23.15056 
1 1 1   -3   -5    4 o  170.487   9.5292  2351.97  258.090  2233.97  331.078  2534.75  412.057  165.229   12.659  175.239   14.883 -10.00996 19.53829 
1 1 1   -3   -5    5 o   41.690   6.6268  142.765   42.591  110.235   66.532  165.352   55.440   36.587   10.714   44.681   8.0763 -8.094475 13.41717 
1 1 1   -3   -5    6 o  154.169   6.1254  1903.61  150.626  1896.36  212.814  1910.88  213.222  153.297   8.7398  153.889   8.7227 -0.5911407 12.34784 
1 1 1   -3   -5    7 o  256.005   9.3930  5271.16  383.547  5317.68  552.116  5227.77  533.213  255.617   13.591  253.575   13.229 2.042694 18.96618 
1 1 1   -3   -5    8 o  239.663   8.9238  4609.69  341.129  4595.43  479.423  4624.31  485.492  238.212   12.663  238.927   12.786 -0.7148438 17.99552 
1 1 1   -3   -5    9 o  139.722   11.600  1581.98  256.175  1581.98  256.175   0.0000   0.0000  139.722   11.600  ?   ?  0.000000 11.59983 
1 1 1   -3   -5   10 o  243.594   18.624  4876.03  718.118  4876.03  718.118   0.0000   0.0000  243.594   18.624  ?   ?  0.000000 18.62373 
1 1 1   -3   -5   11 o  144.453   8.7678  1680.88  201.059  1810.42  304.177  1580.36  267.938  149.095   12.918  139.397   12.173 9.697876 17.75010 
1 1 1   -3   -5   12 o   83.071   5.4835  554.433   72.248  461.263   95.752  677.595  110.090   75.374   8.0912   91.594   7.6043 -16.22031 11.10372 
1 1 1   -3   -5   13 o  304.089   13.057  7538.11  633.316  7487.20  1076.44  7565.07  783.216  295.683   23.005  302.417   16.297 -6.733948 28.19293 
1 1 1   -3   -5   14 o   85.672   6.7579  593.474   91.596  727.502  152.238  517.426  114.674   94.133   10.308   79.467   9.2184 14.66624 13.82863 
1 1 1   -3   -5   15 o   19.653   7.6587   19.341   34.603   48.086   50.800  -5.5410   47.263   26.350   9.4777   19.282   8.3476 7.068365 12.62975 
1 1 1   -3   -5   16 o  157.524   9.0996  2038.93  227.658  2128.28  345.797  1970.57  302.453  157.956   13.865  152.876   12.513 5.080185 18.67712 
1 1 1   -3   -5   17 o   71.351   6.2092  415.653   69.960  433.948  101.596  399.155   96.478   72.013   9.0446   69.051   8.9717 2.961586 12.73955 
1 1 1   -3   -5   18 o   54.927   6.4737  248.967   55.627  215.917   71.188  300.789   89.142   50.243   9.2231   59.305   9.7637 -9.062298 13.43111 
1 1 1   -3   -5   19 o   42.992   7.5145  156.197   49.653  185.026   70.586  127.957   69.861   46.096   9.8962   38.209   10.918 7.887131 14.73570 
1 1 1   -3   -5   20 o   45.399   7.5786  174.629   52.944  207.219   75.196  142.590   74.557   48.620   10.029   40.006   11.226 8.614117 15.05392 
1 1 1   -3   -5   21 o   73.758   10.334  473.945  118.241   0.0000   0.0000  473.945  118.241  ?   ?    73.758   10.334 0.000000 10.33428 
1 1 1   -3   -5   22 o  151.706   9.3386  1967.14  224.872  2534.75  454.914  1783.59  258.686  158.254   18.364  141.991   11.521 16.26244 21.67867 
1 1 1   -3   -5   23 o   32.242   10.201   92.956   58.776  122.754   77.139   51.711   90.755   36.433   11.704   29.676   12.117 6.757206 16.84620 
1 1 1   -3   -5   24 o  109.268   8.4582  1047.98  146.264  1238.92  240.357  935.696  184.321  110.867   13.898   98.980   11.914 11.88630 18.30555 
1 1 1   -3   -4    1 o  315.328   13.270  8061.04  667.401  8771.64  1359.43  7835.38  766.078  320.054   26.879  309.967   15.495 10.08737 31.02509 
1 1 1   -3   -4    2 o  271.384   9.5178  5924.51  411.989  5854.13  568.371  6002.44  598.041  268.682   13.263  271.527   13.855 -2.845093 19.17940 
1 1 1   -3   -4    3 o  100.399   4.7205  805.724   75.594  806.921  106.790  804.523  107.022  100.134   6.7253   99.981   6.7506 0.1528931 9.528888 
1 1 1   -3   -4    4 o  287.496   10.479  6676.00  480.524  6846.60  712.495  6533.66  650.813  288.592   15.536  282.450   14.495 6.142029 21.24764 
1 1 1   -3   -4    5 o  105.346   4.7393  887.547   79.635  943.637  121.960  845.858  105.143  108.207   7.1058  102.520   6.4630 5.687759 9.605361 
1 1 1   -3   -4    6 f  180.363   6.9640  2610.36  200.343  2629.84  286.999  2591.84  279.794  180.176   10.026  178.916   9.8423 1.259689 14.04982 
1 1 1   -3   -4    7 o  108.659   6.9106  950.562  119.147  1166.57  222.160  863.344  141.167  119.429   11.818  103.246   8.6519 16.18275 14.64613 
1 1 1   -3   -4    8 o   92.916   5.2627  692.519   77.674  610.032  108.362  779.694  111.397   86.850   7.9090   98.383   7.1476 -11.53292 10.66026 
1 1 1   -3   -4    9 o  232.725   9.9129  4351.64  367.968  3985.04  512.296  4742.34  528.870  221.295   14.596  241.742   13.773 -20.44691 20.06832 
1 1 1   -3   -4   10 o  449.318   18.735 16492.10  1342.71 17413.22  2588.20 16152.91  1570.60  445.823   36.724  441.957   22.353 3.865997 42.99191 
1 1 1   -3   -4   11 o  257.118   13.125  5354.65  536.480   0.0000   0.0000  5354.65  536.480  ?   ?   257.118   13.125 0.000000 13.12514 
1 1 1   -3   -4   12 o   52.887   8.6206  230.307   70.215  230.307   70.215   0.0000   0.0000   52.887   8.6206  ?   ?  0.000000 8.620584 
1 1 1   -3   -4   13 o   59.264   6.0001  284.130   55.935  308.430   84.007  264.775   74.971   61.293   8.8490   56.761   8.5459 4.532272 12.30194 
1 1 1   -3   -4   14 o  166.407   9.2935  2244.31  245.685  2694.09  463.097  2068.12  289.836  179.507   16.354  159.042   11.503 20.46497 19.99412 
1 1 1   -3   -4   15 o  160.016   13.261  2132.35  335.415   0.0000   0.0000  2132.35  335.415  ?   ?   160.016   13.261 0.000000 13.26121 
1 1 1   -3   -4   16 o  158.134   9.0177  2049.51  226.509  2565.65  450.272  1874.64  262.085  171.693   16.651  150.223   11.015 21.47075 19.96480 
1 1 1   -3   -4   17 o   49.779   6.5150  204.216   50.487  198.846   70.904  209.739   71.905   48.287   9.5444   49.658   9.4230 -1.371227 13.41221 
1 1 1   -3   -4   18 o   19.303   7.7497   15.463   36.419   5.6012   49.106   27.518   54.293   20.596   8.7004   23.907   9.5079 -3.310982 12.88792 
1 1 1   -3   -4   19 o  122.239   11.373  1286.89  219.195  1286.89  219.195   0.0000   0.0000  122.239   11.373  ?   ?  0.000000 11.37276 
1 1 1   -3   -4   20 o   18.870   7.9389   6.0473   40.617   28.786   55.059 -21.1040   60.164   24.008   9.5664   20.189   9.0464 3.819397 13.16637 
1 1 1   -3   -4   21 o   48.639   11.467  213.316   87.512   0.0000   0.0000  213.316   87.512  ?   ?    48.639   11.467 0.000000 11.46709 
1 1 1   -3   -4   22 o  114.486   7.8858  1099.17  143.122  1334.04  252.920  988.537  173.590  120.974   13.329  106.707   10.328 14.26662 16.86215 
1 1 1   -3   -4   23 o   56.487   8.5829  278.272   74.897  394.277  114.292  190.960   99.155   65.534   11.345   44.400   13.102 21.13339 17.33109 
1 1 1   -3   -4   24 o   93.941   8.2711  770.182  122.669  1038.13  217.044  644.419  148.696  102.175   13.660   82.606   11.606 19.56885 17.92437 
1 1 1   -3   -4   25 o   46.327   11.283  216.899   82.602  259.166  113.202  168.767  120.801   47.894   13.961   38.499   14.481 9.395817 20.11529 
1 1 1   -3   -3    1 o  411.550   32.026 14600.44  2085.71   0.0000   0.0000 14600.44  2085.71  ?   ?   411.550   32.026 0.000000 32.02570 
1 1 1   -3   -3    2 o  221.609   11.594  3967.04  408.376  5104.46  874.814  3650.11  461.779  247.424   22.410  212.000   13.730 35.42386 26.28174 
1 1 1   -3   -3    3 o  245.221   12.824  4872.38  499.839  5771.89  950.034  4528.09  587.766  262.620   22.909  235.430   15.743 27.18988 27.79718 
1 1 1   -3   -3    4 o   58.823   6.5921  280.478   60.787  716.039  155.518  201.935   66.040   93.697   10.592   49.437   8.6925 44.26067 13.70220 
1 1 1   -3   -3    5 o   37.246   4.0850  112.163   23.870  103.415   33.539  121.143   33.980   35.432   6.1580   38.493   5.7073 -3.061161 8.396049 
1 1 1   -3   -3    6 o  150.408   5.9882  1812.24  143.660  1770.80  195.023  1861.41  212.422  148.151   8.2863  151.792   8.8116 -3.641541 12.09573 
1 1 1   -3   -3    7 o  130.942   6.2591  1374.16  130.725  1282.82  199.474  1442.91  173.070  125.646   10.037  133.706   8.1543 -8.060577 12.93204 
1 1 1   -3   -3    8 o  176.555   14.029  2554.26  391.802  2554.26  391.802   0.0000   0.0000  176.555   14.029  ?   ?  0.000000 14.02862 
1 1 1   -3   -3    9 o  117.897   10.311  1126.74  191.951  1126.74  191.951   0.0000   0.0000  117.897   10.311  ?   ?  0.000000 10.31123 
1 1 1   -3   -3   10 o  319.398   16.669  8314.79  846.273  8747.26  1322.34  8014.79  1101.36  322.816   25.900  310.914   22.358 11.90195 34.21498 
1 1 1   -3   -3   11 o   79.608   6.0714  509.691   76.512  479.555  102.268  548.004  115.310   76.886   8.4804   82.181   8.9412 -5.294830 12.32320 
1 1 1   -3   -3   12 o  195.858   10.590  3097.99  329.601  3482.64  569.882  2904.64  404.034  205.535   17.552  188.887   13.500 16.64795 22.14266 
1 1 1   -3   -3   13 o  234.317   18.211  4561.42  675.274  4561.42  675.274   0.0000   0.0000  234.317   18.211  ?   ?  0.000000 18.21104 
1 1 1   -3   -3   14 o  438.079   23.303 16535.51  1622.47 20039.02  3267.48 15388.99  1869.18  434.291   47.971  415.216   28.394 19.07483 55.74397 
1 1 1   -3   -3   15 o   99.083   6.7668  793.719  106.302  963.336  187.614  713.519  129.008  108.071   11.039   93.480   8.7543 14.59029 14.08892 
1 1 1   -3   -3   16 o  173.722   9.7469  2479.51  268.988  2948.54  502.245  2290.87  318.521  183.919   17.325  165.630   12.141 18.28844 21.15575 
1 1 1   -3   -3   17 o   38.309   7.2995  123.202   42.974  151.126   62.967   98.854   58.797   41.999   9.6079   34.211   10.087 7.787521 13.93088 
1 1 1   -3   -3   18 o   57.376   6.5309  271.175   58.703  346.232   92.853  221.202   75.766   63.954   9.3814   50.771   9.7100 13.18372 13.50164 
1 1 1   -3   -3   19 o   22.665   9.2178   19.974   52.262   19.974   52.262   0.0000   0.0000   22.665   9.2178  ?   ?  0.000000 9.217838 
1 1 1   -3   -3   20 o   88.455   6.8862  646.180   96.390  782.701  162.440  571.986  119.751   95.079   10.909   82.030   9.3178 13.04842 14.34650 
1 1 1   -3   -3   21 o   23.804   9.0364   36.345   47.298   72.547   65.393  -3.3705   68.493   30.372   10.771   22.951   9.9925 7.420652 14.69254 
1 1 1   -3   -3   22 o   91.715   7.2971  701.400  105.865  840.582  175.467  621.738  132.748   97.474   11.508   84.716   10.018 12.75836 15.25764 
1 1 1   -3   -3   23 o   39.323   10.043  140.616   63.218  159.906   85.397  117.226   94.035   41.165   12.162   36.274   12.911 4.890450 17.73747 
1 1 1   -3   -3   24 o   55.549   9.5755  279.721   81.777  410.780  121.558  171.368  110.528   65.397   12.099   41.071   14.039 24.32624 18.53348 
1 1 1   -3   -3   25 o   49.038   13.722  266.970  111.553  266.970  111.553   0.0000   0.0000   49.038   13.722  ?   ?  0.000000 13.72188 
1 1 1   -3   -2    1 o  298.780   15.599  7250.84  740.817  7745.71  1189.94  6937.65  946.650  304.774   24.690  290.298   20.578 14.47656 32.14141 
1 1 1   -3   -2    2 o  366.570   13.208 10841.22  772.243 10779.66  1080.41 10905.53  1104.21  362.976   18.725  364.941   19.036 -1.964600 26.70192 
1 1 1   -3   -2    3 o  211.696   7.8122  3589.49  263.787  3805.67  415.220  3443.20  341.574  217.013   12.043  207.002   10.345 10.01054 15.87638 
1 1 1   -3   -2    4 o  387.184   13.996 12140.16  864.354 12156.49  1228.68 12124.15  1216.18  383.860   20.138  383.464   19.953 0.3963623 28.34896 
1 1 1   -3   -2    5 o  125.818   7.4306  1273.35  148.458   0.0000   0.0000  1273.35  148.458  ?   ?   125.818   7.4306 0.000000 7.430641 
1 1 1   -3   -2    6 o  134.198   7.8538  1451.56  167.376  1529.14  255.694  1393.38  221.404  136.858   11.830  130.879   10.699 5.978821 15.95059 
1 1 1   -3   -2    7 o   72.071   8.1062  422.892   91.567  422.892   91.567   0.0000   0.0000   72.071   8.1062  ?   ?  0.000000 8.106185 
1 1 1   -3   -2    8 o  156.625   8.8311  1980.28  219.720  2147.79  355.012  1876.27  279.733  161.742   13.896  151.764   11.645 9.977615 18.13011 
1 1 1   -3   -2    9 o  104.693   9.5704  888.546  158.047   0.0000   0.0000  888.546  158.047  ?   ?   104.693   9.5704 0.000000 9.570440 
1 1 1   -3   -2   10 o  225.755   17.344  4175.27  619.770   0.0000   0.0000  4175.27  619.770  ?   ?   225.755   17.344 0.000000 17.34440 
1 1 1   -3   -2   11 o  135.303   7.9084  1471.42  169.930  1793.35  319.655  1344.61  200.628  148.373   13.660  129.039   9.8215 19.33463 16.82466 
1 1 1   -3   -2   12 o  163.666   9.1079  2157.72  236.820  2585.97  444.947  1988.46  279.734  177.529   15.881  156.673   11.269 20.85532 19.47333 
1 1 1   -3   -2   13 o  117.567   10.431  1123.49  193.573  1123.49  193.573   0.0000   0.0000  117.567   10.431  ?   ?  0.000000 10.43098 
1 1 1   -3   -2   14 o  270.771   14.285  6028.63  614.748  6924.64  1117.06  5639.38  736.271  281.703   25.125  259.654   17.887 22.04889 30.84129 
1 1 1   -3   -2   15 o  246.736   12.965  5026.19  508.462  6547.44  1121.91  4632.96  570.406  267.895   26.608  235.312   15.280 32.58235 30.68346 
1 1 1   -3   -2   16 o   71.783   8.8141  425.738   98.798   0.0000   0.0000  425.738   98.798  ?   ?    71.783   8.8141 0.000000 8.814092 
1 1 1   -3   -2   17 o   88.822   6.5920  642.882   92.725  828.388  168.683  562.556  110.999   99.224   10.834   82.442   8.5663 16.78254 13.81174 
1 1 1   -3   -2   18 o  106.265   7.1649  926.530  120.733  1053.57  198.522  851.963  152.092  111.086   11.364  100.776   9.5771 10.31058 14.86157 
1 1 1   -3   -2   19 o   83.247   6.7013  569.666   88.226  680.676  144.902  504.268  111.218   89.297   10.366   77.273   9.2048 12.02441 13.86325 
1 1 1   -3   -2   20 o   47.178   7.8253  188.603   56.821  247.541   84.400  139.745   76.845   53.207   10.317   39.692   11.484 13.51531 15.43776 
1 1 1   -3   -2   21 o   72.180   7.0898  433.642   80.571  572.393  135.002  356.882  100.414   81.025   10.708   64.015   10.175 17.01020 14.77151 
1 1 1   -3   -2   22 o   60.858   7.7871  312.938   73.856  441.021  119.780  234.371   93.812   70.649   10.986   50.765   11.808 19.88399 16.12885 
1 1 1   -3   -2   23 o   36.096   10.498  118.687   64.072  141.452   84.491   87.879   98.289   38.908   12.221   33.596   12.959 5.312065 17.81242 
1 1 1   -3   -2   24 o   70.378   8.7582  437.871   96.188  579.059  146.523  330.949  127.510   77.749   12.218   56.687   14.147 21.06216 18.69323 
1 1 1   -3   -2   25 o   31.101   12.758   81.164  101.207   81.164  101.207   0.0000   0.0000   31.101   12.758  ?   ?  0.000000 12.75834 
1 1 1   -3   -1    1 o  374.807   19.474 11493.02  1160.17 12161.61  1835.10 11047.88  1497.38  378.709   30.643  363.923   25.967 14.78552 40.16512 
1 1 1   -3   -1    2 f  147.231   5.8433  1732.46  137.221  1857.98  217.265  1649.16  176.989  151.986   9.0024  143.322   7.7713 8.664368 11.89271 
1 1 1   -3   -1    3 o  406.743   14.707 13383.88  954.135 13663.18  1408.48 13147.01  1297.10  407.015   21.775  400.043   20.396 6.972595 29.83497 
1 1 1   -3   -1    4 o  101.385   6.4727  825.594  104.125   0.0000   0.0000  825.594  104.125  ?   ?   101.385   6.4727 0.000000 6.472704 
1 1 1   -3   -1    5 o  239.898   10.198  4631.27  390.211  4646.78  673.831  4623.45  478.633  237.469   17.922  238.811   12.610 -1.341507 21.91392 
1 1 1   -3   -1    6 o  173.689   9.6003  2437.65  264.932  2519.31  397.143  2372.17  355.626  175.206   14.337  170.351   13.191 4.855209 19.48200 
1 1 1   -3   -1    7 o  239.036   18.635  4786.60  704.883  4786.60  704.883   0.0000   0.0000  239.036   18.635  ?   ?  0.000000 18.63513 
1 1 1   -3   -1    8 o  196.520   10.616  3130.23  331.529  3594.83  593.272  2919.27  399.773  207.585   18.099  188.876   13.356 18.70868 22.49363 
1 1 1   -3   -1    9 o   82.445   8.5454  551.500  110.742   0.0000   0.0000  551.500  110.742  ?   ?    82.445   8.5454 0.000000 8.545374 
1 1 1   -3   -1   10 o  144.233   8.2615  1672.68  189.269  1951.06  338.637  1546.22  228.248  154.740   13.867  138.313   10.423 16.42680 17.34762 
1 1 1   -3   -1   11 o  259.638   13.360  5457.78  551.395  6862.04  1156.12  5044.31  627.342  285.785   25.635  248.808   15.891 36.97757 30.16106 
1 1 1   -3   -1   12 o  185.194   10.042  2766.25  295.525  3323.31  563.663  2555.08  347.049  200.762   17.787  177.449   12.338 23.31258 21.64714 
1 1 1   -3   -1   13 o  240.571   12.639  4705.86  483.289  5636.13  934.597  4366.31  564.643  257.891   22.961  230.615   15.440 27.27597 27.66920 
1 1 1   -3   -1   14 o  244.923   12.795  4905.84  498.118  6256.40  1063.68  4526.46  563.755  267.574   25.221  234.052   15.183 33.52206 29.43814 
1 1 1   -3   -1   15 o  186.409   10.196  2835.61  302.009  3550.93  612.138  2605.48  347.207  203.146   19.117  177.731   12.324 25.41531 22.74485 
1 1 1   -3   -1   16 o  116.019   10.636  1116.17  194.637   0.0000   0.0000  1116.17  194.637  ?   ?   116.019   10.636 0.000000 10.63636 
1 1 1   -3   -1   17 o   75.115   6.4064  460.200   76.021  621.250  136.492  387.773   91.533   86.060   10.138   68.280   8.5950 17.78014 13.29108 
1 1 1   -3   -1   18 o   85.763   6.7663  602.964   91.807  814.568  170.318  516.299  108.998   97.680   11.131   78.554   8.8537 19.12579 14.22237 
1 1 1   -3   -1   19 o   99.194   7.1179  810.329  111.868  977.156  191.870  724.412  137.693  106.417   11.486   92.651   9.4497 13.76655 14.87363 
1 1 1   -3   -1   20 o  118.982   7.8661  1177.33  148.440  1416.96  263.362  1065.77  179.705  126.009   13.305  111.635   10.205 14.37359 16.76781 
1 1 1   -3   -1   21 o   88.342   7.3527  649.572  102.664  895.862  189.833  547.760  122.052  100.535   12.080   79.795   9.7954 20.74020 15.55239 
1 1 1   -3   -1   22 o   63.670   8.0000  343.223   79.451  501.341  130.664  250.467  100.077   75.225   11.234   52.299   12.218 22.92522 16.59752 
1 1 1   -3   -1   23 o  113.200   8.5343  1102.53  152.958  1555.97  305.735  951.142  176.656  124.569   15.739  102.742   10.949 21.82705 19.17234 
1 1 1   -3   -1   24 o   41.291   11.094  163.152   74.625  156.004   94.212  175.189  122.257   39.629   12.951   41.209   14.716 -1.580170 19.60285 
1 1 1   -3    0    1 o  124.272   10.502  1248.68  206.208  1248.68  206.208   0.0000   0.0000  124.272   10.502  ?   ?  0.000000 10.50151 
1 1 1   -3    0    2 o  169.361   9.2778  2306.46  249.671  2158.36  306.715  2597.35  429.846  163.385   11.850  178.569   15.238 -15.18372 19.30303 
1 1 1   -3    0    3 o  484.314   38.138 20583.69  2922.30   0.0000   0.0000 20583.69  2922.30  ?   ?   484.314   38.138 0.000000 38.13806 
1 1 1   -3    0    4 o  225.475   12.007  4108.33  430.249  4058.21  593.402  4163.89  624.733  222.695   16.830  225.355   17.518 -2.659531 24.29282 
1 1 1   -3    0    5 o   72.902   5.5945  427.494   64.558  466.303   98.491  398.260   85.481   75.797   8.2814   70.058   7.7812 5.739006 11.36345 
1 1 1   -3    0    6 o  214.283   16.687  3796.44  565.832  3796.44  565.832   0.0000   0.0000  214.283   16.687  ?   ?  0.000000 16.68675 
1 1 1   -3    0    7 f  140.774   11.733  1619.38  261.041  1619.38  261.041   0.0000   0.0000  140.774   11.733  ?   ?  0.000000 11.73259 
1 1 1   -3    0    8 o  161.199   8.9521  2098.20  229.267  2629.87  459.327  1921.80  264.582  178.129   16.349  153.801   10.855 24.32758 19.62465 
1 1 1   -3    0    9 o  206.595   11.019  3450.81  361.805  4051.70  672.704  3206.24  429.162  220.951   19.281  198.394   13.645 22.55676 23.62103 
1 1 1   -3    0   10 o  183.449   14.404  2739.61  418.095   0.0000   0.0000  2739.61  418.095  ?   ?   183.449   14.404 0.000000 14.40449 
1 1 1   -3    0   11 o   77.274   5.9961  480.295   73.326  529.063  114.017  445.899   95.754   80.723   9.0090   74.145   8.2359 6.578384 12.20621 
1 1 1   -3    0   12 o  291.619   15.005  6930.89  695.556  8454.60  1397.93  6429.56  801.859  313.995   28.214  279.490   18.084 34.50504 33.51179 
1 1 1   -3    0   13 o  128.545   7.7169  1331.01  157.489  1367.37  231.902  1299.89  214.555  129.562   11.336  126.438   10.741 3.124062 15.61598 
1 1 1   -3    0   14 o  178.860   9.9088  2595.17  281.578  2908.71  480.806  2431.51  347.382  186.786   16.302  172.158   12.741 14.62752 20.69019 
1 1 1   -3    0   15 o   75.361   6.3371  459.837   75.467  556.621  122.909  401.268   95.612   82.252   9.5460   69.858   8.7745 12.39386 12.96601 
1 1 1   -3    0   16 o   72.792   9.1447  439.233  103.831   0.0000   0.0000  439.233  103.831  ?   ?    72.792   9.1447 0.000000 9.144740 
1 1 1   -3    0   17 f   31.202   8.2976   82.565   42.011   88.285   56.035   75.222   63.486   32.503   9.9097   31.084   10.640 1.419119 14.54005 
1 1 1   -3    0   18 o   69.410   6.6733  395.975   72.970  469.962  112.802  342.736   95.687   74.517   9.7223   63.455   9.7674 11.06211 13.78135 
1 1 1   -3    0   19 o  113.793   7.7396  1071.38  139.640  1454.35  278.703  943.013  161.354  127.864   13.889  105.654   9.6824 22.20970 16.93072 
1 1 1   -3    0   20 o   25.582   9.2151   47.930   48.040   44.671   62.002   52.825   75.991   26.761   10.301   29.211   11.359 -2.450186 15.33416 
1 1 1   -3    0   21 o   40.790   9.6093  146.273   61.491  172.181   82.830  114.462   91.780   43.662   11.670   36.793   12.783 6.869446 17.30848 
1 1 1   -3    0   22 o   21.734   9.3169   3.8546   57.763   32.241   74.162 -39.9236   92.098   26.750   10.941   23.977   10.923 2.773348 15.46072 
1 1 1   -3    0   23 o   29.736   11.018   69.879   69.413  156.816   89.758 -59.4667  109.483   40.558   12.573   24.808   11.520 15.75004 17.05244 
1 1 1   -3    0   24 o  105.327   8.8402  984.246  147.141  1242.18  251.699  850.337  181.358  109.246   14.828   93.438   12.481 15.80797 19.38123 
1 1 1   -3    1    1 o  189.089   14.682  2906.27  439.336  2906.27  439.336   0.0000   0.0000  189.089   14.682  ?   ?  0.000000 14.68194 
1 1 1   -3    1    3 o  167.498   13.251  2277.86  351.123  2277.86  351.123   0.0000   0.0000  167.498   13.251  ?   ?  0.000000 13.25083 
1 1 1   -3    1    4 o  198.252   10.540  3170.00  332.108  3865.54  653.093  2927.40  385.700  216.365   19.121  189.982   12.803 26.38383 23.01160 
1 1 1   -3    1    5 o  113.667   10.022  1047.88  179.836  1047.88  179.836   0.0000   0.0000  113.667   10.022  ?   ?  0.000000 10.02177 
1 1 1   -3    1    6 o  225.424   11.853  4131.62  424.684  5144.30  870.322  3815.14  486.540  245.829   22.444  215.685   14.223 30.14348 26.57076 
1 1 1   -3    1    7 o  120.547   10.632  1184.46  202.339  1184.46  202.339   0.0000   0.0000  120.547   10.632  ?   ?  0.000000 10.63232 
1 1 1   -3    1    8 o  165.922   13.343  2252.66  350.123   0.0000   0.0000  2252.66  350.123  ?   ?   165.922   13.343 0.000000 13.34254 
1 1 1   -3    1    9 o  113.148   7.0256  1029.15  126.166  1067.39  187.457  997.480  170.586  114.719   10.356  110.980   9.7352 3.739189 14.21369 
1 1 1   -3    1   10 o  183.314   14.432  2734.74  418.554   0.0000   0.0000  2734.74  418.554  ?   ?   183.314   14.432 0.000000 14.43165 
1 1 1   -3    1   11 o  439.596   22.991 16047.81  1606.46 17445.74  2674.65 15258.92  2009.25  443.443   38.187  422.821   29.987 20.62259 48.55409 
1 1 1   -3    1   12 o  241.514   12.856  4734.26  493.450  4969.52  764.544  4566.29  646.021  244.615   19.764  235.516   17.319 9.099075 26.27853 
1 1 1   -3    1   13 o  273.063   14.468  6107.68  627.884  6644.17  1038.66  5798.71  788.209  278.923   23.567  263.627   18.870 15.29666 30.19069 
1 1 1   -3    1   14 o  152.054   8.7800  1871.99  212.034  2069.75  349.458  1756.77  266.745  158.141   13.999  146.491   11.509 11.64931 18.12242 
1 1 1   -3    1   15 o   52.268   6.7783  223.695   55.179  237.054   75.021  207.951   81.444   53.307   9.1530   49.537   10.626 3.770653 14.02485 
1 1 1   -3    1   16 o   47.312   10.755  191.936   79.322   0.0000   0.0000  191.936   79.322  ?   ?    47.312   10.755 0.000000 10.75503 
1 1 1   -3    1   17 o  100.339   7.1039  823.713  112.957  876.352  167.297  779.611  153.132  102.072   10.422   96.369   10.113 5.703476 14.52213 
1 1 1   -3    1   18 o   50.661   7.5385  214.719   59.059  258.597   81.231  165.515   86.019   54.976   9.6136   43.288   12.027 11.68848 15.39721 
1 1 1   -3    1   19 o   96.340   7.3959  767.100  112.782  875.539  174.705  689.619  147.676  100.890   11.036   89.734   10.517 11.15576 15.24519 
1 1 1   -3    1   20 o   74.681   7.3758  464.352   86.710  529.794  124.898  403.463  120.475   78.375   10.236   67.535   11.602 10.83997 15.47190 
1 1 1   -3    1   21 o   35.346   10.429  109.580   62.826  122.104   77.982   86.416  106.053   37.258   11.746   34.893   13.461 2.365337 17.86512 
1 1 1   -3    1   22 o   32.361   10.849   89.266   65.987   53.841   77.821  179.904  124.480   29.152   11.450   43.757   14.899 -14.60480 18.79045 
1 1 1   -3    1   23 o   72.275   9.9047  466.546  111.178  776.034  184.760  290.871  139.201   89.979   13.272   52.703   15.516 37.27533 20.41792 
1 1 1   -3    1   24 o   59.666   10.309  334.348   94.565  431.103  134.144  238.761  133.331   64.672   13.443   45.721   15.421 18.95043 20.45747 
1 1 1   -3    2    1 o  177.259   6.6568  2513.10  188.210  2660.34  291.400  2407.72  246.530  181.762   10.091  173.071   8.9612 8.691071 13.49555 
1 1 1   -3    2    2 o  359.513   18.776 10583.64  1072.91 10779.61  1574.57 10413.79  1465.90  357.353   27.845  352.264   26.279 5.089020 38.28708 
1 1 1   -3    2    3 o  359.709   18.680 10614.60  1068.06 10056.09  1323.48 11657.59  1808.61  346.930   24.066  368.214   31.085 -21.28464 39.31253 
1 1 1   -3    2    4 o  188.284   10.265  2861.40  307.113  2976.99  466.453  2772.95  408.032  190.641   15.474  184.404   13.977 6.237274 20.85119 
1 1 1   -3    2    5 o   64.713   5.7493  337.794   58.726  318.429   78.612  362.247   88.337   62.459   8.0803   66.608   8.5093 -4.148041 11.73452 
1 1 1   -3    2    6 o   78.036   6.0680  490.851   74.935  554.264  117.163  446.956   97.479   82.454   9.0579   74.066   8.3998 8.387657 12.35323 
1 1 1   -3    2    7 o  106.072   9.7677  915.373  163.400  915.373  163.400   0.0000   0.0000  106.072   9.7677  ?   ?  0.000000 9.767673 
1 1 1   -3    2    8 o  221.712   11.837  3985.41  417.098  3753.35  513.659  4434.60  714.654  214.027   15.144  230.725   19.605 -16.69870 24.77316 
1 1 1   -3    2    9 o   86.768   6.3544  605.459   87.331  530.851  101.271  821.884  172.483   81.010   7.9396  100.484   10.938 -19.47413 13.51608 
1 1 1   -3    2   10 o  237.839   12.460  4571.58  471.019  4247.62  553.190  5425.58  898.175  228.471   15.268  255.640   22.249 -27.16907 26.98418 
1 1 1   -3    2   11 o  163.186   9.0289  2143.79  234.094  1953.50  261.486  2911.96  525.380  155.469   10.608  187.999   17.730 -32.53023 20.66125 
1 1 1   -3    2   12 o  337.762   17.739  9406.38  952.335  8917.97  1184.33 10299.98  1601.97  325.278   22.975  343.859   29.494 -18.58060 37.38626 
1 1 1   -3    2   13 o  191.756   15.216  3037.15  461.561  3037.15  461.561   0.0000   0.0000  191.756   15.216  ?   ?  0.000000 15.21583 
1 1 1   -3    2   14 o  207.546   11.391  3522.80  375.656  3379.40  484.963  3737.91  593.978  201.324   15.215  210.074   17.898 -8.749893 23.49065 
1 1 1   -3    2   15 o  109.957   7.3515  981.716  128.192  934.883  164.032  1055.20  205.469  106.570   9.7583  112.572   11.610 -6.002190 15.16624 
1 1 1   -3    2   16 o   51.337   7.3836  218.267   58.720  227.299   74.220  203.154   96.011   51.889   9.3096   48.298   12.400 3.591415 15.50546 
1 1 1   -3    2   17 o   67.876   7.2603  380.022   77.384  414.682  103.077  335.257  117.143   70.170   9.4500   61.860   12.305 8.309811 15.51533 
1 1 1   -3    2   18 o   74.685   7.3722  461.517   86.675  517.438  118.862  398.016  126.663   78.116   9.7522   67.218   12.266 10.89767 15.67026 
1 1 1   -3    2   19 o   57.411   10.082  285.261   88.958  285.261   88.958   0.0000   0.0000   57.411   10.082  ?   ?  0.000000 10.08232 
1 1 1   -3    2   20 o   29.003   10.329   64.677   60.190   80.392   69.976   19.982  118.010   31.731   11.154   31.034   13.311 0.6972637 17.36605 
1 1 1   -3    2   21 o   41.787   11.149  156.681   75.684  205.268   92.438   57.873  131.821   47.460   12.157   34.711   14.430 12.74960 18.86855 
1 1 1   -3    2   22 o   87.312   8.9550  657.391  122.947  788.391  175.256  530.445  172.523   92.970   12.106   73.402   15.235 19.56866 19.45870 
1 1 1   -3    2   23 o   46.038   12.358  205.969   92.651  250.874  112.992  113.812  161.868   49.889   13.755   38.128   15.932 11.76146 21.04861 
1 1 1   -3    2   24 o   23.805   10.453   9.1355   76.389   20.389   98.782  -7.6043  120.481   26.883   11.844   27.242   12.443 -0.3588276 17.17843 
1 1 1   -3    3    3 o  116.580   7.2660  1093.18  134.437  1083.65  187.917  1103.16  192.408  115.573   10.302  116.587   10.458 -1.013657 14.67992 
1 1 1   -3    3    4 o  229.587   17.838  4370.38  648.109  4370.38  648.109   0.0000   0.0000  229.587   17.838  ?   ?  0.000000 17.83846 
1 1 1   -3    3    5 o  188.724   10.387  2887.38  311.455  3043.66  483.073  2776.20  407.448  191.718   15.942  183.829   14.001 7.888809 21.21746 
1 1 1   -3    3    6 o  170.396   13.781  2385.99  371.350  2385.99  371.350   0.0000   0.0000  170.396   13.781  ?   ?  0.000000 13.78129 
1 1 1   -3    3    7 o  121.680   10.954  1205.59  210.310   0.0000   0.0000  1205.59  210.310  ?   ?   121.680   10.954 0.000000 10.95354 
1 1 1   -3    3    8 o  276.369   14.486  6214.00  636.325  5845.05  775.513  6974.23  1113.21  266.422   18.362  287.723   24.490 -21.30057 30.60885 
1 1 1   -3    3    9 o  127.576   11.487  1320.22  231.235   0.0000   0.0000  1320.22  231.235  ?   ?   127.576   11.487 0.000000 11.48679 
1 1 1   -3    3   10 o  453.047   22.959 17032.67  1653.64 15803.59  1860.47 21656.78  3608.67  433.087   27.069  481.849   47.575 -48.76245 54.73633 
1 1 1   -3    3   11 o  405.027   20.112 13550.12  1299.26 12551.82  1418.77 18738.31  3234.38  387.128   23.082  443.284   46.434 -56.15625 51.85444 
1 1 1   -3    3   12 o  179.981   9.7837  2618.32  279.810  2393.30  307.850  3687.50  671.043  171.661   11.307  209.419   20.346 -37.75751 23.27689 
1 1 1   -3    3   13 o  146.076   12.226  1750.26  282.235  1750.26  282.235   0.0000   0.0000  146.076   12.226  ?   ?  0.000000 12.22580 
1 1 1   -3    3   14 o   44.574   8.2547  165.625   56.527  140.964   63.320  262.418  125.445   40.836   9.8379   55.193   14.175 -14.35734 17.25467 
1 1 1   -3    3   15 o   59.112   7.3297  287.150   67.625  266.970   78.580  344.769  132.781   56.538   9.0166   62.974   13.616 -6.435932 16.33063 
1 1 1   -3    3   16 o   33.858   9.5444   97.345   53.763   84.058   60.092  150.638  120.350   32.087   10.332   42.781   14.650 -10.69387 17.92661 
1 1 1   -3    3   17 o   74.196   7.6055  455.519   88.735  460.694  108.256  444.923  154.907   73.939   9.3912   70.316   14.299 3.622574 17.10697 
1 1 1   -3    3   18 o   57.457   8.3415  278.174   74.212  259.491   84.575  340.704  154.726   54.827   10.041   60.254   15.877 -5.426083 18.78555 
1 1 1   -3    3   19 f   43.616   11.224  169.417   78.536  169.417   78.536   0.0000   0.0000   43.616   11.224  ?   ?  0.000000 11.22375 
1 1 1   -3    3   20 o   75.338   8.6200  480.493  101.719  501.179  122.825  435.330  181.484   75.998   10.406   66.450   17.041 9.547859 19.96710 
1 1 1   -3    3   21 o   47.824   17.481  215.348  173.778   0.0000   0.0000  215.348  173.778  ?   ?    47.824   17.481 0.000000 17.48092 
1 1 1   -3    3   22 o   95.705   9.1880  797.336  138.531  865.783  183.669  707.016  210.986   96.866   12.155   82.894   16.537 13.97197 20.52392 
1 1 1   -3    3   23 o   90.286   10.104  739.637  143.008  919.437  204.536  567.677  200.026   96.196   13.719   70.217   17.828 25.97909 22.49534 
1 1 1   -3    4    1 o   59.932   3.8802  288.051   36.893  304.922   54.349  273.634   50.242   61.491   5.6028   58.239   5.4728 3.251957 7.832130 
1 1 1   -3    4    3 o  167.893   9.4367  2278.84  251.684  2278.84  251.684   0.0000   0.0000  167.893   9.4367  ?   ?  0.000000 9.436709 
1 1 1   -3    4    4 o  196.322   10.791  3129.07  336.617  3003.01  437.520  3311.93  526.952  190.975   14.471  199.590   16.706 -8.614746 22.10213 
1 1 1   -3    4    5 o  232.377   18.217  4513.45  669.801  4513.45  669.801   0.0000   0.0000  232.377   18.217  ?   ?  0.000000 18.21706 
1 1 1   -3    4    6 o   61.688   10.715  315.909  101.605   0.0000   0.0000  315.909  101.605  ?   ?    61.688   10.715 0.000000 10.71521 
1 1 1   -3    4    7 o  267.794   14.213  5835.70  604.918  6089.75  928.456  5648.32  797.391  270.043   21.740  261.278   19.270 8.764465 29.05075 
1 1 1   -3    4    8 o   92.675   10.520  699.049  152.756   0.0000   0.0000  699.049  152.756  ?   ?    92.675   10.520 0.000000 10.52036 
1 1 1   -3    4    9 f  151.608   8.9275  1849.73  214.931  1845.38  300.052  1854.32  308.020  150.762   12.593  151.062   12.908 -0.2995148 18.03312 
1 1 1   -3    4   10 o  130.859   8.1467  1378.36  169.197  1270.63  203.320  1621.01  305.126  125.271   10.266  140.834   13.759 -15.56241 17.16677 
1 1 1   -3    4   11 o   52.357   8.3008  225.469   67.009  205.187   77.991  282.660  130.963   49.572   10.204   57.812   14.285 -8.239655 17.55527 
1 1 1   -3    4   12 o   46.829   9.5194  183.229   68.680  209.902   80.448  111.536  131.892   50.045   10.417   41.131   15.198 8.913727 18.42529 
1 1 1   -3    4   13 o   27.992   9.8752   55.887   54.895   72.604   60.696 -19.2342  128.666   30.867   10.404   31.303   13.660 -0.4354858 17.17137 
1 1 1   -3    4   14 o   43.081   9.2744  156.784   61.843  161.450   69.083  137.956  138.762   43.591   10.129   43.267   15.650 0.3236389 18.64209 
1 1 1   -3    4   15 o   59.168   15.511  312.820  148.177   0.0000   0.0000  312.820  148.177  ?   ?    59.168   15.511 0.000000 15.51137 
1 1 1   -3    4   16 o   91.087   7.5634  682.495  108.892  620.031  122.674  914.560  236.453   86.221   9.0554  101.400   15.079 -15.17901 17.58889 
1 1 1   -3    4   17 f   34.167   9.8183  100.236   56.345   79.441   60.204  247.053  159.965   31.242   10.360   51.812   16.873 -20.57024 19.79906 
1 1 1   -3    4   18 o   64.176   8.4869  347.079   84.743  318.673   92.905  487.765  206.758   60.875   9.9091   70.491   18.247 -9.616150 20.76413 
1 1 1   -3    4   19 o   82.979   8.2025  577.750  107.141  529.632  119.503  774.896  241.889   78.636   9.7359   89.161   17.634 -10.52539 20.14268 
1 1 1   -3    4   20 o   64.999   9.5109  363.646   95.687  365.336  107.950  357.451  206.700   64.451   10.889   58.917   19.179 5.534180 22.05469 
1 1 1   -3    4   21 o   44.282   12.382  182.323   90.862  235.103  101.804 -24.3801  201.468   50.106   12.717   35.526   16.174 14.58046 20.57415 
1 1 1   -3    4   22 o   43.597   12.795  184.540   94.797  215.755  108.814   86.253  193.087   46.569   13.720   38.438   16.755 8.131397 21.65617 
1 1 1   -3    4   23 o   47.555   12.115  227.522   92.156  219.576  114.448  242.175  155.411   44.892   14.238   45.029   16.520 -0.1365433 21.80946 
1 1 1   -3    5    1 o  261.371   9.6468  5511.79  402.169  5547.45  574.766  5477.58  562.925  260.262   13.896  258.713   13.690 1.549042 19.50693 
1 1 1   -3    5    2 o   63.116   4.4407  320.078   44.420  316.886   62.457  323.346   63.187   62.554   6.3478   63.194   6.3549 -0.6403198 8.982158 
1 1 1   -3    5    3 f  134.775   6.5904  1456.94  141.673  1507.12  181.536  1378.75  226.579  136.589   8.3730  130.000   11.031 6.589157 13.84910 
1 1 1   -3    5    4 f   48.863   9.0530  198.348   67.959  212.015   97.340  185.351   94.923   50.113   12.275   46.930   12.469 3.183563 17.49716 
1 1 1   -3    5    5 o  247.135   13.226  4975.41  519.468  4719.13  652.692  5418.26  857.990  238.919   17.243  253.735   21.400 -14.81595 27.48223 
1 1 1   -3    5    6 o  362.793   19.143 10854.15  1103.81 10633.28  1492.20 11121.05  1640.36  353.697   26.646  359.902   28.817 -6.204498 39.24807 
1 1 1   -3    5    7 o  255.707   19.730  5389.81  798.490   0.0000   0.0000  5389.81  798.490  ?   ?   255.707   19.730 0.000000 19.73016 
1 1 1   -3    5    8 o  212.967   11.646  3662.30  394.085  3838.71  606.014  3533.05  518.746  216.333   17.718  208.100   15.745 8.232620 23.70313 
1 1 1   -3    5    9 o  330.804   17.443  8962.84  917.094  9422.00  1429.37  8641.57  1195.64  333.121   27.137  321.405   23.485 11.71509 35.88869 
1 1 1   -3    5   10 o  162.391   9.6949  2129.84  249.969  2238.84  375.290  2042.92  335.129  165.295   14.378  158.124   13.414 7.171799 19.66358 
1 1 1   -3    5   11 o  241.895   13.089  4778.01  503.117  4525.65  627.540  5232.10  841.772  233.560   16.961  248.416   21.455 -14.85550 27.34950 
1 1 1   -3    5   12 o   70.835   8.4346  410.207   93.423  401.593  115.850  426.225  157.985   69.545   10.794   70.735   14.490 -1.189812 18.06832 
1 1 1   -3    5   13 o  100.447   8.1219  821.660  129.011  844.647  169.331  789.854  199.181  101.113   10.660   96.842   13.242 4.270477 16.99947 
1 1 1   -3    5   14 o   47.857   16.287  189.009  148.741   0.0000   0.0000  189.009  148.741  ?   ?    47.857   16.287 0.000000 16.28660 
1 1 1   -3    5   15 o   27.591   10.340   49.376   61.480   34.355   66.874  131.371  156.244   26.585   10.559   43.031   16.403 -16.44620 19.50732 
1 1 1   -3    5   16 o   89.429   7.9547  662.050  112.281  619.380  128.335  801.317  231.850   85.796   9.5395   93.660   16.100 -7.863609 18.71417 
1 1 1   -3    5   17 o   65.485   9.0220  362.748   91.732  383.384  104.352  292.578  192.430   66.893   10.095   55.419   18.526 11.47365 21.09802 
1 1 1   -3    5   18 o   26.043   10.331   35.769   63.957   35.769   63.957   0.0000   0.0000   26.043   10.331  ?   ?  0.000000 10.33146 
1 1 1   -3    5   19 o  100.711   8.4429  852.453  134.373  774.815  147.201  1240.55  329.111   95.124   9.8443  111.134   19.265 -16.00945 21.63413 
1 1 1   -3    5   20 o   62.377   20.461  421.429  235.076   0.0000   0.0000  421.429  235.076  ?   ?    62.377   20.461 0.000000 20.46057 
1 1 1   -3    5   21 o   59.460   11.502  325.245  105.144  369.238  121.032  189.903  212.288   62.693   12.542   45.184   18.500 17.50898 22.35034 
1 1 1   -3    5   22 o   66.204   11.364  410.353  115.680  440.615  135.852  330.542  220.623   66.990   13.184   51.340   19.510 15.64980 23.54675 
1 1 1   -3    6    1 f   91.747   4.7528  675.069   69.312  671.546   97.013  678.743   99.064   91.253   6.7124   91.727   6.8198 -0.4741516 9.568965 
1 1 1   -3    6    2 o  276.359   14.375  6260.98  631.481  6260.98  631.481   0.0000   0.0000  276.359   14.375  ?   ?  0.000000 14.37544 
1 1 1   -3    6    3 o   30.469   11.979   44.013   85.260   0.0000   0.0000   44.013   85.260  ?   ?    30.469   11.979 0.000000 11.97884 
1 1 1   -3    6    4 o  162.264   9.5365  2125.00  245.734  2158.36  356.995  2094.95  338.762  162.467   13.910  160.195   13.381 2.272430 19.30122 
1 1 1   -3    6    5 o  370.244   28.751 11706.37  1684.58   0.0000   0.0000 11706.37  1684.58  ?   ?   370.244   28.751 0.000000 28.75129 
1 1 1   -3    6    6 o  339.423   17.703  9415.26  955.078  8885.46  1173.55 10454.43  1643.58  327.222   22.624  350.280   29.697 -23.05832 37.33328 
1 1 1   -3    6    7 o  515.099   27.432 22359.35  2245.68 21957.56  3049.30 22835.54  3319.64  497.485   38.734  503.369   41.722 -5.884460 56.93045 
1 1 1   -3    6    8 o   41.269   13.092  135.518   96.753  186.326  127.123   65.564  149.163   48.030   14.975   39.406   15.732 8.623707 21.71941 
1 1 1   -3    6    9 o   29.631   12.370   14.736   97.453   24.770  128.657   1.2284  149.267   34.322   14.261   35.245   15.039 -0.9228592 20.72600 
1 1 1   -3    6   10 f  142.419   9.3609  1641.47  211.459  1804.73  332.664  1530.77  273.921  147.995   14.269  136.666   12.712 11.32864 19.11034 
1 1 1   -3    6   11 o   58.215   11.885  285.667  106.623  335.420  145.164  227.380  157.120   62.610   14.774   52.529   16.685 10.08048 22.28633 
1 1 1   -3    6   12 o   70.291   10.676  411.898  115.933  549.630  162.061  267.539  165.914   80.671   13.040   55.887   17.055 24.78487 21.46853 
1 1 1   -3    6   13 o  224.181   12.699  4205.44  452.233  4080.97  595.935  4374.44  694.406  216.450   17.409  221.361   19.879 -4.910858 26.42429 
1 1 1   -3    6   14 o  104.934   8.6704  908.486  143.817  932.445  188.047  874.726  223.224  105.072   11.404  100.135   14.390 4.936279 18.36030 
1 1 1   -3    6   15 o  110.980   8.6867  1021.95  152.541  981.221  185.712  1106.41  267.443  107.503   10.985  111.064   15.521 -3.561172 19.01499 
1 1 1   -3    6   16 o  115.371   8.7696  1109.85  160.169  1083.65  197.579  1160.07  273.553  112.510   11.157  112.965   15.598 -0.4555664 19.17756 
1 1 1   -3    6   17 o   32.017   11.409   79.427   73.445   85.603   78.540   36.395  207.309   33.101   11.797   39.872   17.371 -6.770638 20.99866 
1 1 1   -3    6   18 o   68.874   9.3502  405.836  100.061  387.042  110.042  495.569  240.452   66.547   10.732   68.417   20.454 -1.870842 23.09894 
1 1 1   -3    6   19 o   52.795   11.022  247.930   89.814  255.589   98.024  207.869  224.189   53.239   11.849   48.902   19.361 4.337158 22.69876 
1 1 1   -3    6   20 o   77.311   9.7052  520.917  117.039  499.634  130.325  609.625  266.070   74.615   11.305   72.168   21.503 2.446663 24.29332 
1 1 1   -3    6   21 o   29.653   11.963   55.617   87.235   25.689   95.030  215.917  219.931   28.006   11.976   45.769   18.795 -17.76286 22.28651 
1 1 1   -3    6   22 o   27.407   11.420   43.621   82.827   47.346  101.180   36.054  144.208   29.203   12.420   31.533   14.076 -2.329792 18.77215 
1 1 1   -3    7    1 o   96.940   6.8816  756.670  105.712  756.670  105.712   0.0000   0.0000   96.940   6.8816  ?   ?  0.000000 6.881598 
1 1 1   -3    7    2 o  201.974   7.7287  3270.74  248.983  3111.35  317.680  3524.56  400.891  196.352   10.178  208.522   12.105 -12.17024 15.81586 
1 1 1   -3    7    3 o  470.239   19.730 18184.14  1479.84 17653.08  1689.62 19933.34  3066.43  460.841   22.986  467.595   41.547 -6.753845 47.48226 
1 1 1   -3    7    4 o  199.811   16.019  3263.15  506.226   0.0000   0.0000  3263.15  506.226  ?   ?   199.811   16.019 0.000000 16.01860 
1 1 1   -3    7    5 o  431.933   22.710 15459.41  1559.13 14884.97  2019.20 16307.62  2453.62  417.573   30.528  431.788   35.953 -14.21524 47.16561 
1 1 1   -3    7    6 o  179.348   10.580  2595.67  301.304  2554.26  412.794  2642.88  440.800  176.931   14.762  179.783   15.524 -2.851563 21.42231 
1 1 1   -3    7    7 o   91.002   9.7731  673.374  139.635  576.132  170.846  869.035  242.342   83.374   13.294  102.295   15.325 -18.92130 20.28703 
1 1 1   -3    7    8 o   30.682   13.164  -4.9103  115.486   39.241  150.155 -68.8481  180.696   37.650   15.504   35.252   15.745 2.398178 22.09697 
1 1 1   -3    7    9 o   78.104   14.928  515.405  179.185  515.405  179.185   0.0000   0.0000   78.104   14.928  ?   ?  0.000000 14.92764 
1 1 1   -3    7   10 o  112.401   9.9996  1030.88  177.403  1329.97  300.872  871.474  219.646  126.059   15.276  102.186   13.832 23.87258 20.60723 
1 1 1   -3    7   11 o  124.983   9.8113  1278.05  194.018  1438.91  300.084  1162.51  254.326  130.732   14.643  117.714   13.808 13.01817 20.12614 
1 1 1   -3    7   12 o  184.526   11.103  2818.49  325.253  3420.05  604.138  2572.96  385.962  196.141   19.572  174.418   13.991 21.72249 24.05883 
1 1 1   -3    7   13 f   97.940   9.4188  796.061  145.323  839.769  200.638  747.825  210.772   98.928   13.033   92.354   14.809 6.573433 19.72688 
1 1 1   -3    7   14 o   95.867   9.4781  768.787  143.031  720.592  174.049  869.035  251.018   91.398   12.247   97.569   16.732 -6.170319 20.73523 
1 1 1   -3    7   15 o   86.345   9.3390  627.404  126.569  605.723  150.640  679.457  233.410   83.677   11.599   84.527   17.871 -0.8498993 21.30514 
1 1 1   -3    7   16 o   63.188   11.496  350.492  111.599  343.712  126.903  373.628  234.416   61.677   13.292   60.910   20.447 0.7664795 24.38780 
1 1 1   -3    7   17 f   57.718   11.551  296.117  102.626  293.960  113.455  305.829  240.702   56.886   12.812   55.586   20.533 1.300743 24.20200 
1 1 1   -3    7   18 o   74.685   10.519  484.874  121.835  509.227  138.554  401.837  255.844   75.764   11.854   61.166   21.337 14.59797 24.40874 
1 1 1   -3    7   19 o   65.092   21.633  484.026  262.465   0.0000   0.0000  484.026  262.465  ?   ?    65.092   21.633 0.000000 21.63269 
1 1 1   -3    7   20 o   28.808   11.983   39.491   90.986   37.826  101.037   46.630  209.261   29.665   12.503   37.921   16.940 -8.256632 21.05455 
1 1 1   -3    7   21 o   38.487   13.252  146.003   98.534  139.907  111.892  167.060  207.957   37.950   14.003   41.597   17.751 -3.646805 22.60913 
1 1 1   -3    8    1 o  207.742   10.737  3480.23  354.557   0.0000   0.0000  3480.23  354.557  ?   ?   207.742   10.737 0.000000 10.73699 
1 1 1   -3    8    2 o  417.492   15.158 14132.37  1009.37 13834.80  1361.84 14495.12  1503.60  409.567   20.916  418.081   22.632 -8.514465 30.81726 
1 1 1   -3    8    3 o  209.460   11.164  3540.49  371.648  3266.40  424.183  4445.98  770.990  200.658   13.329  231.513   21.111 -30.85406 24.96688 
1 1 1   -3    8    4 o  202.630   9.0754  3295.03  293.318  3168.77  329.624  3775.30  642.899  198.238   10.462  213.865   19.046 -15.62686 21.73021 
1 1 1   -3    8    5 o   46.414   14.393  174.273  117.624  130.152  162.247  223.153  170.771   45.232   16.828   53.178   17.439 -7.945866 24.23395 
1 1 1   -3    8    6 o  219.761   12.331  3919.26  430.467  3637.92  515.338  4568.73  782.985  210.663   15.444  233.521   21.254 -22.85712 26.27290 
1 1 1   -3    8    7 o  306.509   16.530  7739.02  805.147  7422.16  1034.03  8226.97  1283.19  296.534   22.019  308.716   26.311 -12.18185 34.30872 
1 1 1   -3    8    8 o  227.948   18.753  4363.87  675.794  4363.87  675.794   0.0000   0.0000  227.948   18.753  ?   ?  0.000000 18.75349 
1 1 1   -3    8    9 f  265.908   14.818  5858.76  625.989  6187.30  972.551  5626.37  817.949  266.318   23.125  256.539   20.152 9.779114 30.67331 
1 1 1   -3    8   10 o  146.134   10.869  1755.80  251.527  2460.77  495.638  1511.26  291.909  168.514   18.758  134.267   13.828 34.24730 23.30452 
1 1 1   -3    8   11 o   53.115   19.301  222.827  211.406   0.0000   0.0000  222.827  211.406  ?   ?    53.115   19.301 0.000000 19.30116 
1 1 1   -3    8   12 o   56.450   15.054  284.711  138.033  455.410  193.031  106.089  197.460   70.555   17.288   44.293   17.953 26.26213 24.92338 
1 1 1   -3    8   13 o   32.084   13.952  -0.4925  133.191   13.926  167.233 -25.5020  220.252   36.298   15.708   39.064   17.420 -2.765545 23.45664 
1 1 1   -3    8   14 o   69.573   12.580  426.997  134.461  494.675  175.895  331.843  208.566   73.316   15.525   58.686   19.273 14.63022 24.74847 
1 1 1   -3    8   15 o   98.466   10.871  831.860  167.894  918.625  222.080  716.121  256.496  101.194   14.146   85.143   19.329 16.05087 23.95220 
1 1 1   -3    8   16 o   45.162   15.161  184.294  128.871  184.294  128.871   0.0000   0.0000   45.162   15.161  ?   ?  0.000000 15.16080 
1 1 1   -3    8   17 o   25.298   11.514 -43.8756  101.992 -39.3870  112.301 -65.0110  243.689   26.884   12.175   37.992   17.480 -11.10799 21.30161 
1 1 1   -3    8   18 o   73.315   22.211  610.438  282.156   0.0000   0.0000  610.438  282.156  ?   ?    73.315   22.211 0.000000 22.21130 
1 1 1   -3    8   19 o   92.835   10.751  769.474  156.241  847.086  198.243  642.224  253.842   94.699   13.507   74.068   20.690 20.63110 24.70872 
1 1 1   -3    8   20 o   33.931   13.253   93.627  103.810  130.965  118.189 -32.4201  217.156   37.724   14.293   34.632   16.130 3.091949 21.55129 
1 1 1   -3    8   21 o   59.992   11.502  353.987  106.054  630.762  175.815  195.675  132.969   75.708   15.089   41.337   15.263 34.37123 21.46231 
1 1 1   -3    9    1 o  130.254   5.8291  1356.73  121.104  1280.43  157.084  1468.53  190.149  126.160   7.8451  134.987   8.8811 -8.827133 11.84988 
1 1 1   -3    9    2 f   92.162   6.3045  682.784   92.120  657.169  104.655  770.913  194.118   90.280   7.3311   96.836   12.888 -6.555595 14.82718 
1 1 1   -3    9    3 o   44.089   14.554  151.212  118.866  205.756  183.283  111.617  156.160   52.317   18.070   43.322   16.426 8.994675 24.42009 
1 1 1   -3    9    4 o  133.680   14.767  1472.24  309.603  1472.24  309.603   0.0000   0.0000  133.680   14.767  ?   ?  0.000000 14.76674 
1 1 1   -3    9    5 o  142.627   15.138  1680.35  339.111  1680.35  339.111   0.0000   0.0000  142.627   15.138  ?   ?  0.000000 15.13779 
1 1 1   -3    9    6 o  119.557   10.608  1165.05  200.193  1044.63  251.916  1371.43  329.794  112.119   14.421  127.963   16.546 -15.84393 21.94814 
1 1 1   -3    9    7 o  186.313   11.542  2833.97  341.306  2694.90  441.203  3041.22  538.593  179.996   15.519  189.983   17.988 -9.986664 23.75748 
1 1 1   -3    9    8 o  107.161   11.331  947.355  190.736  1086.09  278.215  824.323  261.997  113.138   15.852   97.688   17.455 15.45045 23.57938 
1 1 1   -3    9    9 o   91.914   12.683  711.346  180.986  757.987  242.810  653.036  271.490   93.124   16.972   84.838   20.329 8.285431 26.48266 
1 1 1   -3    9   10 o  169.249   17.336  2512.80  461.399   0.0000   0.0000  2512.80  461.399  ?   ?   169.249   17.336 0.000000 17.33622 
1 1 1   -3    9   11 o   76.223   14.434  512.830  169.063  618.649  231.912  392.814  246.980   81.778   18.243   64.541   20.963 17.23721 27.78931 
1 1 1   -3    9   12 o   40.809   16.344   98.939  161.557   83.245  209.692  121.860  253.421   43.212   18.101   47.768   19.946 -4.556618 26.93496 
1 1 1   -3    9   13 o  132.320   11.858  1506.70  247.612  2237.22  465.591  1218.60  292.390  152.556   19.586  115.240   16.367 37.31641 25.52473 
1 1 1   -3    9   14 o   57.551   16.921  316.125  165.647  438.989  213.519  130.396  262.521   66.420   19.121   47.624   20.117 18.79578 27.75419 
1 1 1   -3    9   15 o  115.854   15.239  1236.48  274.776  1236.48  274.776   0.0000   0.0000  115.854   15.239  ?   ?  0.000000 15.23943 
1 1 1   -3    9   16 o   42.387   15.672  151.844  140.295  160.231  164.055  129.014  270.660   43.954   16.795   46.842   20.126 -2.887444 26.21336 
1 1 1   -3    9   17 o   37.985   15.021  101.444  134.786  129.745  157.326   23.356  261.330   41.278   16.258   41.905   18.810 -0.6267357 24.86249 
1 1 1   -3    9   18 o   80.843   12.094  598.231  151.161  622.632  186.833  551.988  257.200   79.618   15.268   67.886   21.322 11.73207 26.22452 
1 1 1   -3    9   19 o   39.925   14.409  153.649  117.523  171.368  145.260  120.072  199.962   41.762   15.840   40.141   17.274 1.621193 23.43748 
1 1 1   -3    9   20 o   23.054   10.582 -28.3051   88.590 -23.8192  116.352 -34.4931  136.654   26.311   12.095   27.657   12.852 -1.345753 17.64858 
1 1 1   -3   10    1 o  127.384   5.8479  1298.80  118.817  1225.61  155.934  1400.13  183.471  123.299   7.9716  131.674   8.7862 -8.374649 11.86358 
1 1 1   -3   10    2 f  150.064   14.122  1851.07  334.052   0.0000   0.0000  1851.07  334.052  ?   ?   150.064   14.122 0.000000 14.12242 
1 1 1   -3   10    3 o  169.768   8.5492  2324.67  230.758  2249.50  267.067  2546.13  458.385  166.623   10.097  175.056   16.616 -8.432632 19.44297 
1 1 1   -3   10    4 o  115.223   7.7843  1072.24  142.223  1146.76  175.229  928.380  243.464  118.863   9.3172  105.374   14.901 13.48901 17.57417 
1 1 1   -3   10    5 o  161.272   7.6808  2093.01  197.574  1984.97  211.885  2812.78  546.880  156.672   8.5109  181.929   19.133 -25.25755 20.94044 
1 1 1   -3   10    6 o  202.777   9.7151  3335.15  314.220  3404.61  394.850  3215.19  518.886  203.555   12.218  195.246   16.826 8.308975 20.79421 
1 1 1   -3   10    7 o   75.201   15.102  488.748  174.852  615.966  245.954  358.751  248.625   83.141   18.967   64.274   21.040 18.86656 28.32682 
1 1 1   -3   10    8 o  121.122   17.561  1289.33  329.365   0.0000   0.0000  1289.33  329.365  ?   ?   121.122   17.561 0.000000 17.56070 
1 1 1   -3   10    9 o   33.443   14.737 -22.1021  153.038   73.441  196.410 -169.7423  244.155   42.535   17.643   36.660   17.084 5.875523 24.55843 
1 1 1   -3   10   10 o   47.637   17.638  179.600  177.822  311.763  228.998 -21.1284  282.217   58.424   20.198   44.073   19.682 14.35117 28.20131 
1 1 1   -3   10   11 o   71.639   16.990  480.383  191.195  468.661  238.093  501.667  320.826   68.899   20.294   69.486   23.913 -0.5876389 31.36402 
1 1 1   -3   10   12 f   74.686   15.955  518.104  184.296  440.696  227.159  667.182  315.242   66.456   19.884   78.913   23.381 -12.45728 30.69280 
1 1 1   -3   10   13 o   48.001   18.394  191.382  197.126  240.224  241.747   94.464  340.537   52.356   20.288   49.620   21.918 2.736057 29.86641 
1 1 1   -3   10   14 o  128.657   12.894  1467.87  261.040  1566.54  352.367  1347.86  388.624  127.487   17.815  112.745   22.400 14.74179 28.62075 
1 1 1   -3   10   15 o  123.642   13.623  1381.14  264.201  1671.41  380.935  1112.10  366.743  129.474   19.012   99.927   23.418 29.54642 30.16434 
1 1 1   -3   10   16 o   51.998   22.220  220.633  326.701   0.0000   0.0000  220.633  326.701  ?   ?    51.998   22.220 0.000000 22.22033 
1 1 1   -3   10   17 o   34.218   14.724   44.804  145.234   79.888  179.612 -21.4617  246.844   38.424   16.449   38.188   17.578 0.2360229 24.07417 
1 1 1   -3   10   18 o   75.199   13.220  545.016  152.778  778.148  231.840  366.068  203.119   84.599   17.748   55.513   19.032 29.08619 26.02264 
1 1 1   -3   10   19 o   51.741   14.070  286.291  119.176  581.172  184.171   73.864  156.316   71.473   16.491   34.241   14.996 37.23263 22.28984 
1 1 1   -3   11    1 o  129.073   6.5715  1340.57  134.843  1183.64  177.074  1557.19  208.040  120.716   9.2672  138.501   9.4742 -17.78509 13.25302 
1 1 1   -3   11    2 o  107.825   7.7982  940.891  133.212  1002.61  166.202  830.014  222.767  110.946   9.4831   99.446   14.468 11.49945 17.29923 
1 1 1   -3   11    3 o   34.767   9.8076  100.664   56.748   81.474   59.012  336.477  206.867   31.994   10.232   62.574   19.032 -30.58042 21.60830 
1 1 1   -3   11    4 o  183.389   11.194  2758.68  325.866  3185.11  534.970  2507.11  410.892  193.345   17.538  172.869   15.052 20.47643 23.11174 
1 1 1   -3   11    5 o   75.145   9.3143  466.085  109.245  545.647  123.742  184.944  232.609   81.270   9.7400   52.198   19.986 29.07173 22.23292 
1 1 1   -3   11    6 f   60.429   7.9482  301.175   74.751  290.446   78.298  411.592  251.188   59.175   8.5429   67.238   21.064 -8.063240 22.73006 
1 1 1   -3   11    7 f   40.259   16.337   77.768  163.725   33.575  217.333  135.761  248.963   42.181   18.077   49.414   20.110 -7.233593 27.04053 
1 1 1   -3   11    8 o   93.249   13.684  755.960  197.475  686.773  251.057  868.222  319.799   85.764   18.865   94.649   21.653 -8.885727 28.71841 
1 1 1   -3   11    9 o   39.045   16.776   32.976  188.035   93.976  238.404 -67.4335  305.871   45.604   19.212   43.729   19.916 1.875008 27.67230 
1 1 1   -3   11   10 o   52.642   18.076  253.831  183.275  218.844  226.865  319.568  310.966   51.290   19.714   58.932   22.961 -7.642033 30.26295 
1 1 1   -3   11   11 o   43.866   17.581  130.688  187.072  184.538  232.006   30.607  316.285   49.103   19.614   46.578   20.816 2.525169 28.60088 
1 1 1   -3   11   12 o   47.335   20.144  127.469  266.482  127.469  266.482   0.0000   0.0000   47.335   20.144  ?   ?  0.000000 20.14381 
1 1 1   -3   11   13 o  102.910   15.789  991.545  250.897  998.293  313.840  979.595  417.644   98.254   20.680   88.623   27.062 9.630608 34.05896 
1 1 1   -3   11   14 o   39.058   17.197   30.087  207.955   84.627  253.723 -81.5381  362.979   44.087   19.212   44.297   20.705 -0.2103958 28.24575 
1 1 1   -3   11   15 o   46.729   21.344   39.915  354.523   0.0000   0.0000   39.915  354.523  ?   ?    46.729   21.344 0.000000 21.34399 
1 1 1   -3   11   16 o   50.961   17.617  273.124  174.220  388.342  244.548  154.378  248.262   57.466   20.778   44.858   19.275 12.60745 28.34146 
1 1 1   -3   11   17 o   44.947   15.817  209.223  140.741  475.815  229.247   47.964  178.297   61.917   20.200   35.746   15.821 26.17104 25.65864 
1 1 1   -3   11   18 o   27.198   12.111   8.2789  106.059   58.296  149.178 -42.8420  150.815   33.130   14.576   28.693   13.390 4.436543 19.79294 
1 1 1   -3   12    1 o   67.928   5.9902  373.832   64.237  341.829   86.778  412.626   95.543   64.366   8.6734   70.828   8.6360 -6.462685 12.23961 
1 1 1   -3   12    2 o   76.884   7.3293  481.915   88.792  481.693   97.087  483.050  219.542   76.694   8.0570   73.316   18.711 3.378807 20.37220 
1 1 1   -3   12    3 o  114.880   7.6833  1074.35  139.975  1030.28  155.441  1263.31  321.897  112.149   8.7592  120.031   17.314 -7.882156 19.40366 
1 1 1   -3   12    4 o  142.724   8.8655  1670.32  200.823  1677.96  244.170  1654.34  353.062  142.091   10.856  137.636   16.406 4.454880 19.67219 
1 1 1   -3   12    5 o   40.366   9.6226  139.324   61.080  121.341   62.871  441.509  257.727   37.684   10.207   68.302   21.326 -30.61806 23.64298 
1 1 1   -3   12    6 o  109.088   7.1633  972.479  123.946  919.197  130.893  1434.84  385.586  105.803   7.8115  123.466   20.284 -17.66273 21.73652 
1 1 1   -3   12    7 o   30.058   10.249   70.907   58.903   68.688   60.120  124.055  294.273   29.853   10.347   49.994   21.219 -20.14072 23.60704 
1 1 1   -3   12    8 o   56.378   19.055  299.838  203.587  213.641  255.356  450.207  337.272   52.025   20.642   66.012   24.319 -13.98674 31.89859 
1 1 1   -3   12    9 o   47.106   17.993  179.550  188.245  199.333  233.517  142.834  318.123   50.047   19.777   50.785   21.820 -0.7387733 29.44901 
1 1 1   -3   12   10 o   39.957   18.193 -49.0367  255.005 -49.0367  255.005   0.0000   0.0000   39.957   18.193  ?   ?  0.000000 18.19285 
1 1 1   -3   12   11 o   39.855   17.742   9.5091  227.412  188.603  276.980 -360.9463  398.361   50.155   20.889   40.823   19.780 9.332153 28.76853 
1 1 1   -3   12   12 o   37.281   17.034 -48.3304  226.025 -78.1969  278.055   9.8447  388.068   39.829   18.448   47.790   22.014 -7.960533 28.72128 
1 1 1   -3   12   13 o   47.876   19.567  182.784  236.967  252.500  292.097   48.565  405.291   52.800   21.669   49.245   22.615 3.555523 31.32024 
1 1 1   -3   12   14 o   62.449   20.861  432.298  243.971  501.748  306.259  311.682  403.603   64.839   23.277   55.983   24.315 8.855896 33.66042 
1 1 1   -3   12   15 o   35.483   15.494   44.657  165.754  168.848  255.832 -45.1914  217.603   45.387   19.535   35.308   16.341 10.07949 25.46906 
1 1 1   -3   12   16 o   34.452   14.322   79.451  129.846 -45.5166  225.782  141.208  158.720   34.894   16.317   39.845   16.114 -4.950100 22.93261 
1 1 1   -3   12   17 o   31.628   13.093   74.088  107.875  144.135  161.777   18.007  144.755   38.243   15.950   30.716   13.874 7.527271 21.13964 
1 1 1   -3   13    1 o  106.390   5.6525  915.436   95.577  830.642  119.243  1067.80  159.840  100.800   7.4697  113.812   8.8752 -13.01160 11.60025 
1 1 1   -3   13    2 o   74.837   7.7578  461.326   91.257  459.493   98.372  472.645  244.408   74.476   8.4295   70.366   20.515 4.109398 22.17940 
1 1 1   -3   13    3 o   26.196   9.6633   46.211   53.278   37.731   54.678  205.430  236.931   25.287   9.6879   51.842   20.086 -26.55560 22.29992 
1 1 1   -3   13    4 o   34.787   10.264  103.041   60.859  100.165   62.608  152.345  259.251   34.416   10.471   49.630   20.396 -15.21391 22.92706 
1 1 1   -3   13    5 o   27.379   10.075   51.901   57.868   55.720   59.065 -39.4602  288.920   28.000   10.198   43.246   19.561 -15.24554 22.06001 
1 1 1   -3   13    6 o   61.911   19.214  375.194  209.560  296.561  280.710  474.189  314.965   56.956   21.920   67.110   23.657 -10.15398 32.25068 
1 1 1   -3   13    7 o   48.366   20.325  142.265  265.734  142.265  265.734   0.0000   0.0000   48.366   20.325  ?   ?  0.000000 20.32496 
1 1 1   -3   13    8 o   41.397   11.145  151.524   75.219  163.543   77.119 -83.4079  340.959   42.973   11.154   44.155   20.443 -1.182354 23.28794 
1 1 1   -3   13    9 o   43.572   18.656   89.317  231.098  126.819  284.815   17.047  395.377   47.829   20.599   48.923   22.418 -1.093811 30.44522 
1 1 1   -3   13   10 o   58.803   20.878  361.601  245.740  410.861  304.863  270.222  415.225   61.255   23.012   56.354   24.568 4.900948 33.66180 
1 1 1   -3   13   11 o   72.193   20.938  565.264  255.178  589.302  315.015  519.389  435.191   70.753   23.704   64.661   26.483 6.092255 35.54137 
1 1 1   -3   13   12 f   45.739   21.481 -73.1729  398.648   0.0000   0.0000 -73.1729  398.648  ?   ?    45.739   21.481 0.000000 21.48059 
1 1 1   -3   13   13 o   45.236   19.005  156.731  232.259  320.868  305.755 -67.1897  357.122   54.417   22.232   43.004   20.239 11.41299 30.06473 
1 1 1   -3   13   14 o   29.947   13.592 -22.7262  140.927  198.114  260.301 -114.2996  167.618   46.156   19.782   28.837   13.660 17.31932 24.03995 
1 1 1   -3   13   15 o   35.662   14.463  101.135  128.243  341.517  260.500   24.242  147.333   51.194   20.665   32.212   14.313 18.98191 25.13828 
1 1 1   -3   13   16 o   30.414   12.687   65.179  102.402  115.113  149.089   20.584  140.895   35.814   15.146   30.321   13.693 5.493805 20.41798 
1 1 1   -3   14    1 f   93.307   10.547  740.345  154.208  341.192  298.161  886.107  180.178   59.993   22.709  101.723   11.296 -41.72944 25.36303 
1 1 1   -3   14    2 o   73.770   24.180  589.871  328.329  589.871  328.329   0.0000   0.0000   73.770   24.180  ?   ?  0.000000 24.17985 
1 1 1   -3   14    3 o   78.550   9.5333  522.524  116.995  522.524  116.995   0.0000   0.0000   78.550   9.5333  ?   ?  0.000000 9.533322 
1 1 1   -3   14    4 o   45.555   9.8970  180.577   69.856  180.174   71.846  187.546  298.895   45.418   10.171   51.610   21.615 -6.192379 23.88837 
1 1 1   -3   14    5 o   47.473   10.081  196.571   73.977  191.113   76.189  286.481  309.232   46.658   10.492   56.186   22.573 -9.528263 24.89274 
1 1 1   -3   14    6 o   63.999   9.5985  350.906   94.960  351.809   98.751  339.810  346.049   63.893   10.019   58.923   23.807 4.969547 25.82924 
1 1 1   -3   14    7 o   76.056   9.3477  493.058  111.011  487.579  115.880  554.183  387.063   75.351   9.8797   67.901   25.833 7.450066 27.65738 
1 1 1   -3   14    8 o   44.108   11.337  174.644   80.195  174.228   81.994  183.806  384.937   43.999   11.540   52.687   23.287 -8.688038 25.98974 
1 1 1   -3   14    9 o   45.165   11.331  183.724   81.494  188.196   83.211   78.677  403.293   45.675   11.445   49.754   22.741 -4.079346 25.45841 
1 1 1   -3   14   10 o   72.923   27.548  730.835  438.202   0.0000   0.0000  730.835  438.202  ?   ?    72.923   27.548 0.000000 27.54756 
1 1 1   -3   14   11 o   88.743   20.192  841.646  279.371  773.596  344.536  972.279  477.361   78.664   24.673   80.265   29.028 -1.600937 38.09737 
1 1 1   -3   14   12 o   30.185   14.335 -132.7294  186.898 -302.0893  300.122 -25.4451  238.869   34.221   16.712   37.327   17.221 -3.105927 23.99763 
1 1 1   -3   14   13 o   31.601   13.523   43.373  121.316   34.371  262.541   45.817  136.797   39.487   18.158   32.942   14.232 6.545185 23.07095 
1 1 1   -3   14   14 o   30.607   13.223   41.843  118.102  152.833  258.427   12.544  132.778   41.756   18.727   30.098   13.466 11.65775 23.06606 
1 1 1   -3   14   15 o   29.898   13.417   28.437  132.874   28.437  132.874   0.0000   0.0000   29.898   13.417  ?   ?  0.000000 13.41719 
1 1 1   -3   15    1 o  123.031   9.0551  1273.00  176.445  1233.33  198.806  1420.21  382.941  120.045   10.488  117.818   21.155 2.227051 23.61239 
1 1 1   -3   15    2 o   23.974   9.6976   24.998   57.493   14.719   58.553  301.276  303.574   23.068   9.6058   56.289   22.452 -33.22165 24.42083 
1 1 1   -3   15    3 o   25.983   10.088   40.093   59.871   41.925   60.992  -8.3408  313.590   26.333   10.194   44.357   20.188 -18.02354 22.61572 
1 1 1   -3   15    4 f  110.774   10.034  1049.84  175.364  1098.18  196.522  860.906  388.517  112.480   11.099   83.620   26.196 28.86060 28.45037 
1 1 1   -3   15    5 o   87.432   10.435  661.844  142.647  685.721  154.292  521.340  374.288   88.517   11.177   65.676   25.301 22.84055 27.66002 
1 1 1   -3   15    6 o  106.867   11.457  1003.23  192.252  1147.87  222.336  574.587  382.743  113.412   12.498   67.496   25.686 45.91634 28.56512 
1 1 1   -3   15    7 o  100.572   12.248  902.832  192.413  1111.29  222.769  290.464  381.811  111.156   12.799   55.407   23.857 55.74820 27.07307 
1 1 1   -3   15    8 o   65.360   26.388  555.646  424.840   0.0000   0.0000  555.646  424.840  ?   ?    65.360   26.388 0.000000 26.38843 
1 1 1   -3   15    9 o   32.551   11.840   83.788   79.577   89.773   81.043 -77.1563  420.263   33.308   11.972   45.784   21.671 -12.47606 24.75803 
1 1 1   -3   15   10 o   81.236   12.511  609.391  156.908  790.000  185.576  156.491  293.869   92.178   12.982   46.291   20.409 45.88686 24.18788 
1 1 1   -3   15   11 o   33.637   14.223   62.090  131.427 -18.2831  262.952   88.855  151.740   38.059   17.733   36.551   15.359 1.508430 23.46016 
1 1 1   -3   15   12 o   35.108   14.158   98.814  122.146  224.616  266.379   65.320  137.448   45.518   19.762   33.711   14.409 11.80730 24.45732 
1 1 1   -3   15   13 o   45.898   17.913  275.425  189.528  275.425  189.528   0.0000   0.0000   45.898   17.913  ?   ?  0.000000 17.91342 
1 1 1   -3   16    1 o   25.335   10.171   31.954   62.736   26.480   63.771  196.569  349.706   24.909   10.162   51.535   22.504 -26.62629 24.69247 
1 1 1   -3   16    2 o   42.902   11.199  165.898   77.451  170.943   79.349   64.222  356.230   43.508   11.324   47.394   21.550 -3.885799 24.34386 
1 1 1   -3   16    3 o   24.794   10.031   28.694   61.528   28.429   62.440   37.550  361.324   24.890   10.093   46.640   21.394 -21.75010 23.65528 
1 1 1   -3   16    4 o   49.533   10.915  219.987   83.909  228.512   86.287   71.653  359.924   50.451   11.030   47.472   21.614 2.979332 24.26609 
1 1 1   -3   16    5 o   53.627   11.128  257.977   92.067  270.862   94.825   46.021  384.596   54.945   11.200   47.608   21.924 7.336628 24.61950 
1 1 1   -3   16    6 o   32.474   11.805   83.258   79.099   79.276   80.718  179.579  396.978   32.148   11.887   51.489   23.142 -19.34134 26.01692 
1 1 1   -3   16    7 o   34.183   11.893   99.132   79.466   88.409   80.984  377.124  412.339   33.040   11.955   56.992   24.665 -23.95137 27.40948 
1 1 1   -3   16    8 o   71.779   10.666  462.106  118.401  535.750  130.404  116.413  282.532   77.186   10.895   44.086   19.690 33.10038 22.50310 
1 1 1   -3   16    9 o   27.614   10.910   49.903   71.060   58.472   81.239   21.990  146.620   29.389   11.649   32.389   14.341 -2.999472 18.47572 
1 1 1   -3   16   10 o   33.396   13.605   81.912  114.088   70.758  228.794   85.603  131.619   38.535   17.421   34.652   14.414 3.882690 22.61070 
1 1 1   -3   16   11 o   32.187   15.141 -34.6313  199.471 -34.6313  199.471   0.0000   0.0000   32.187   15.141  ?   ?  0.000000 15.14149 
1 1 1   -3   16   12 o   29.605   12.316   64.776   96.124   67.336  133.962   62.060  138.008   31.833   13.914   31.740   13.990 0.9360123E-01 19.73134 
1 1 1   -3   17    1 o   57.828   10.542  296.979   93.651  313.171   96.496   34.452  388.555   59.403   10.572   46.942   21.765 12.46026 24.19679 
1 1 1   -3   17    2 o   52.617   10.824  248.263   87.805  236.996   89.902  481.343  408.909   51.133   11.322   61.196   25.426 -10.06355 27.83266 
1 1 1   -3   17    3 o   28.932   11.264   54.493   74.801   46.886   76.049  280.465  414.510   28.294   11.253   54.092   24.024 -25.79762 26.52837 
1 1 1   -3   17    4 o   43.313   11.697  173.014   82.702  165.238   84.430  357.125  410.828   42.267   11.977   55.711   24.358 -13.44402 27.14334 
1 1 1   -3   17    5 o   34.966   11.696  109.026   76.700   98.665   78.587  317.047  352.136   33.784   11.823   52.585   22.775 -18.80175 25.66147 
1 1 1   -3   17    6 o   36.121   11.578  120.412   75.522  137.460   81.321   13.487  203.657   38.252   11.985   35.955   16.327 2.296440 20.25402 
1 1 1   -3   17    7 o   31.290   13.137   53.977  110.845   89.749  177.331   31.038  142.005   37.453   16.192   32.269   14.209 5.184467 21.54250 
1 1 1   -3   17    8 o   35.551   15.969   50.093  188.674   50.093  188.674   0.0000   0.0000   35.551   15.969  ?   ?  0.000000 15.96883 
1 1 1   -3   17    9 o   29.556   11.130   74.856   71.401   81.876   82.656   54.215  141.735   30.855   11.889   32.228   14.193 -1.372454 18.51452 
1 1 1   -3   17   10 o   23.836   10.174   23.497   68.355 -13.5156   80.507  119.096  129.386   22.595   10.262   34.777   14.363 -12.18138 17.65297 
1 1 1   -3   18    1 o   36.422   16.776 -12.9286  225.309 -172.0185  281.448  270.954  375.964   35.281   16.978   50.083   22.515 -14.80116 28.19896 
1 1 1   -3   18    2 o   36.748   16.575   34.631  205.729   34.631  205.729   0.0000   0.0000   36.748   16.575  ?   ?  0.000000 16.57495 
1 1 1   -3   18    3 f   31.530   14.261  -1.5023  153.538  -1.5023  153.538   0.0000   0.0000   31.530   14.261  ?   ?  0.000000 14.26120 
1 1 1   -3   18    4 o   23.777   10.134   15.703   67.625   15.703   67.625   0.0000   0.0000   23.777   10.134  ?   ?  0.000000 10.13364 
1 1 1   -3   18    5 o   25.914   10.314   43.654   63.933   75.075   70.460 -102.7559  152.096   29.923   11.098   27.018   12.860 2.905056 16.98647 
1 1 1   -3   18    6 o   34.770   14.933   89.586  148.886   0.0000   0.0000   89.586  148.886  ?   ?    34.770   14.933 0.000000 14.93290 
1 1 1   -3   18    7 o   26.568   10.528   53.377   66.341   63.641   76.442   22.055  133.533   28.314   11.275   29.464   13.316 -1.150309 17.44804 
1 1 1   -3   19    1 o   38.657   10.907  144.430   70.178  138.309   73.628  205.187  231.988   37.663   11.332   42.651   18.479 -4.987759 21.67713 
1 1 1   -3   19    2 o   27.878   10.448   64.403   62.767   66.646   66.462   45.899  190.898   28.371   10.726   34.397   15.692 -6.026852 19.00752 
1 1 1   -3   19    3 o   22.788   9.6723   19.943   61.153   23.660   66.081  -2.2266  161.390   23.724   10.061   30.363   14.060 -6.638683 17.28905 
1 1 1   -3   19    4 o   29.564   10.723   81.725   65.206   84.199   74.756   73.856  133.327   30.123   11.378   31.825   13.896 -1.701439 17.96046 
1 1 1   -2  -20    2 o   34.770   11.174  120.785   70.304   47.175  124.037  155.626   85.336   30.155   13.279   38.545   12.302 -8.390383 18.10178 
1 1 1   -2  -20    3 o   20.409   9.1872 -10.9958   62.845 -87.1474  129.417   12.503   71.891   24.556   11.736   23.392   10.210 1.163681 15.55534 
1 1 1   -2  -20    4 o   23.663   9.9239   27.759   63.146   33.924  129.150   25.823   72.389   29.712   13.288   24.505   10.465 5.206856 16.91443 
1 1 1   -2  -20    5 o   25.834   9.6719   55.501   53.763   71.168   80.121   42.668   72.513   29.167   11.566   25.952   10.739 3.214672 15.78243 
1 1 1   -2  -20    6 o   21.325   8.9903   18.373   52.264  -5.9632   76.634   39.536   71.462   22.555   10.150   25.519   10.618 -2.964581 14.68895 
1 1 1   -2  -20    7 o   24.729   9.4587   48.610   52.067   78.007   77.666   24.612   70.172   29.567   11.487   24.025   10.283 5.541779 15.41754 
1 1 1   -2  -19    1 o   26.610   10.379   48.639   63.594   33.087  174.895   51.008   68.266   34.502   15.445   27.313   10.725 7.189228 18.80307 
1 1 1   -2  -19    2 o   30.722   10.939   80.827   67.510 -111.0479  199.020  105.776   71.765   31.005   14.744   33.999   11.312 -2.994114 18.58382 
1 1 1   -2  -19    3 o   49.018   11.117  225.620   84.914  139.745  223.583  240.094   91.792   41.555   18.073   50.230   11.678 -8.675404 21.51785 
1 1 1   -2  -19    4 f   34.292   9.6190  107.311   54.747  114.346   87.585  102.800   70.138   35.326   12.472   33.594   11.184 1.732815 16.75221 
1 1 1   -2  -19    5 o   25.243   9.3953   47.843   50.588   50.758   82.784   46.107   63.908   28.625   11.616   26.360   10.369 2.265009 15.57077 
1 1 1   -2  -19    6 o   19.634   8.5229   0.7057   49.535   13.854   79.917  -7.4971   63.122   25.199   10.882   21.217   9.4011 3.981953 14.38054 
1 1 1   -2  -19    7 o   55.301   7.3887  264.222   63.543  342.183  108.837  223.904   78.268   59.804   11.829   49.113   10.319 10.69089 15.69738 
1 1 1   -2  -19    8 o   59.402   7.7925  307.791   72.051  510.489  141.266  236.522   83.765   72.164   12.739   50.034   10.812 22.13000 16.70833 
1 1 1   -2  -19    9 o   17.216   7.8320 -20.2689   47.131   7.4459   75.972 -37.6096   60.094   23.946   10.472   18.420   8.5472 5.526035 13.51726 
1 1 1   -2  -19   10 o   23.247   9.2004   35.397   50.610   62.529   77.944   15.621   66.545   28.602   11.387   23.205   9.9752 5.397228 15.13821 
1 1 1   -2  -19   11 o   56.813   11.483  323.541  100.474   0.0000   0.0000  323.541  100.474  ?   ?    56.813   11.483 0.000000 11.48265 
1 1 1   -2  -18    1 o   97.482   11.641  852.841  177.416  321.193  381.468  999.581  200.410   54.447   23.643  105.063   12.186 -50.61634 26.59873 
1 1 1   -2  -18    2 o   72.218   10.316  458.927  115.450  393.301  416.193  464.397  120.166   57.488   24.830   72.385   10.733 -14.89639 27.05033 
1 1 1   -2  -18    3 f   39.481   11.572  141.738   77.586 -36.8019  416.685  148.150   78.967   46.016   21.719   40.300   11.636 5.715958 24.63935 
1 1 1   -2  -18    4 o   39.150   9.2906  135.592   57.143  141.479   85.371  130.814   76.914   39.402   12.269   38.048   11.612 1.354389 16.89320 
1 1 1   -2  -18    5 o   58.087   7.7486  286.722   70.000  405.164  119.849  225.397   86.239   66.912   11.653   49.828   11.132 17.08444 16.11538 
1 1 1   -2  -18    6 o   34.078   9.5622  103.070   54.093  142.210   83.292   74.520   71.136   39.370   12.096   30.730   11.192 8.640188 16.47927 
1 1 1   -2  -18    7 o   75.651   7.1836  481.613   85.641  543.856  144.344  447.799  106.390   76.963   12.163   71.526   9.5650 5.437080 15.47310 
1 1 1   -2  -18    8 o   77.106   6.9624  500.090   84.704  556.081  129.812  458.575  111.779   78.807   10.596   71.888   10.021 6.918915 14.58382 
1 1 1   -2  -18    9 o   69.532   10.025  432.181  107.970  542.395  379.073  422.451  112.636   59.237   24.535   68.243   10.700 -9.006226 26.76687 
1 1 1   -2  -18   10 o   43.345   11.379  178.007   79.674   92.188  339.991  182.993   81.956   43.339   20.184   43.860   11.554 -0.5208435 23.25696 
1 1 1   -2  -18   11 o   24.269   9.3589   40.179   51.254   44.749   77.334   36.599   68.446   27.505   11.203   25.811   10.529 1.694059 15.37389 
1 1 1   -2  -18   12 o   34.162   9.4275  107.694   53.048  154.260   85.385   78.421   67.699   39.518   12.265   30.140   10.927 9.378099 16.42614 
1 1 1   -2  -18   13 f   61.071   7.2909  324.739   69.616  390.140  112.344  283.971   88.699   63.350   11.544   54.675   10.553 8.675301 15.64048 
1 1 1   -2  -18   14 o   42.337   8.9192  167.867   58.328  153.489   82.158  182.479   82.823   38.247   12.057   41.853   11.863 -3.606392 16.91438 
1 1 1   -2  -17    1 f   68.154   27.806  619.868  477.435   0.0000   0.0000  619.868  477.435  ?   ?    68.154   27.806 0.000000 27.80561 
1 1 1   -2  -17    2 o   74.925   28.612  793.269  475.970   0.0000   0.0000  793.269  475.970  ?   ?    74.925   28.612 0.000000 28.61239 
1 1 1   -2  -17    3 o   30.816   11.369   70.753   73.758   78.042   74.809 -183.3184  441.651   31.732   11.489   45.409   21.696 -13.67687 24.55054 
1 1 1   -2  -17    4 o  107.212   11.942  1017.00  200.752  1183.64  230.507  493.618  408.507  114.926   12.792   63.625   25.810 51.30098 28.80602 
1 1 1   -2  -17    5 o   63.754   10.237  354.953  100.573  339.728  103.042  661.247  462.187   62.048   10.804   69.294   27.683 -7.245758 29.71642 
1 1 1   -2  -17    6 o   35.557   11.884  108.805   79.182  113.812   80.733 -17.7790  405.935   36.217   11.996   47.173   21.998 -10.95537 25.05604 
1 1 1   -2  -17    7 o   75.360   6.9862  472.660   83.020  683.115  160.774  396.141   96.944   87.641   11.801   67.910   9.1857 19.73038 14.95475 
1 1 1   -2  -17    8 f   94.881   7.0014  747.737  105.209  898.509  182.087  672.177  128.903  100.805   11.532   88.633   9.2545 12.17253 14.78646 
1 1 1   -2  -17    9 o   31.012   9.6426   82.789   52.752   93.823   82.273   75.087   68.742   33.843   12.073   30.805   11.031 3.037889 16.35382 
1 1 1   -2  -17   10 o   71.987   6.8526  432.349   77.733  466.055  119.691  407.762  102.225   72.637   10.647   68.472   9.6258 4.164101 14.35319 
1 1 1   -2  -17   11 o   77.781   6.9045  506.229   84.768  580.791  138.755  461.831  107.071   80.562   11.092   72.822   9.4403 7.740471 14.56567 
1 1 1   -2  -17   12 o   60.177   7.1665  307.382   67.433  363.820  107.841  271.146   86.411   63.079   11.125   54.803   10.263 8.276218 15.13561 
1 1 1   -2  -17   13 o   22.069   9.5411   4.9872   61.573 -150.4756  331.188   10.553   62.665   37.463   18.124   22.722   9.7213 14.74150 20.56649 
1 1 1   -2  -17   14 o   65.230   7.4167  366.730   75.793  319.201  101.655  426.225  113.735   58.016   11.392   67.665   10.909 -9.648167 15.77293 
1 1 1   -2  -17   15 o   50.355   7.9581  224.512   61.793  214.670   88.447  233.898   86.367   46.515   11.879   49.106   11.266 -2.590881 16.37199 
1 1 1   -2  -17   16 o   21.512   8.9737   21.288   51.229 -37.5297   70.641   86.538   74.403   19.820   9.2205   30.496   11.386 -10.67633 14.65093 
1 1 1   -2  -16    1 o   43.798   10.976  170.288   76.528  247.785  379.119  166.996   78.136   55.623   23.857   43.314   11.220 12.30898 26.36393 
1 1 1   -2  -16    2 o   28.152   10.613   53.514   64.958  148.525  382.570   50.693   65.915   52.386   23.182   27.933   10.652 24.45343 25.51187 
1 1 1   -2  -16    3 o  105.505   8.3399  930.603  139.202  1021.09  241.402  885.526  170.382  105.739   14.712  101.431   10.693 4.308121 18.18705 
1 1 1   -2  -16    4 o   96.814   6.7041  771.674  102.889  895.070  171.518  702.311  128.595  101.938   10.709   91.230   8.9527 10.70775 13.95826 
1 1 1   -2  -16    5 o  143.483   8.2801  1717.84  188.692  1906.01  312.699  1610.09  236.629  145.899   13.594  136.669   10.947 9.230011 17.45338 
1 1 1   -2  -16    6 o   92.141   7.1748  703.374  104.615  815.485  176.277  642.420  129.979   96.430   11.701   86.803   9.5457 9.626831 15.10043 
1 1 1   -2  -16    7 o   59.877   7.0256  298.884   65.822  359.364  104.885  259.589   84.543   64.099   10.631   54.523   10.093 9.575684 14.65928 
1 1 1   -2  -16    8 o   37.976   8.3932  124.827   49.487  195.829   79.253   79.451   63.356   46.878   10.819   31.154   10.629 15.72457 15.16677 
1 1 1   -2  -16    9 o   30.894   8.8432   82.535   45.789  110.253   70.348   62.159   60.315   35.508   11.151   28.614   10.323 6.893408 15.19563 
1 1 1   -2  -16   10 o   68.319   6.5043  386.984   70.022  507.964  118.817  322.609   86.673   76.550   9.9676   61.185   9.1631 15.36449 13.53942 
1 1 1   -2  -16   11 o  117.101   12.545  1233.04  230.669  1481.99  279.075  696.203  409.811  126.714   14.044   71.152   26.690 55.56172 30.15969 
1 1 1   -2  -16   12 o   69.963   6.8631  408.094   75.602  544.834  134.236  344.573   91.492   78.476   11.029   63.062   9.3817 15.41356 14.47923 
1 1 1   -2  -16   13 o   75.420   6.9831  475.525   83.051  543.326  136.257  435.447  104.760   77.967   11.285   70.786   9.5200 7.180962 14.76422 
1 1 1   -2  -16   14 o   37.263   8.7479  123.069   51.103  118.130   74.802  127.391   69.979   36.079   11.518   37.321   11.005 -1.242344 15.93052 
1 1 1   -2  -16   15 o   45.870   8.2576  185.073   58.193  200.423   86.884  172.585   78.368   45.778   11.818   42.709   11.321 3.069138 16.36573 
1 1 1   -2  -16   16 o   38.284   11.925  142.281   80.644 -49.9390  287.581  158.686   84.015   36.887   17.592   40.230   12.105 -3.342667 21.35434 
1 1 1   -2  -16   17 o   66.098   7.4043  380.855   76.721  427.819  110.301  336.840  106.783   67.276   10.632   58.460   11.857 8.815777 15.92622 
1 1 1   -2  -16   18 o   32.174   11.501  103.897   74.694  142.427   87.325  -1.1430  144.182   36.358   12.478   28.540   13.242 7.817692 18.19468 
1 1 1   -2  -15    1 o   85.159   9.5109  612.068  126.981  358.670  307.354  664.221  139.437   60.638   23.031   88.469   10.060 -27.83104 25.13278 
1 1 1   -2  -15    2 o   93.706   7.7040  726.412  114.127  1129.18  391.941  689.099  119.297  102.799   24.289   90.986   8.3121 11.81345 25.67218 
1 1 1   -2  -15    3 o   78.813   6.3653  508.986   79.333  559.305  123.027  473.168  103.797   81.279   9.6802   75.047   8.8410 6.231789 13.10987 
1 1 1   -2  -15    4 o   71.010   6.3357  413.744   71.006  580.993  127.615  338.748   85.455   82.748   9.8633   63.402   8.6781 19.34601 13.13749 
1 1 1   -2  -15    5 o   97.348   6.1929  774.338   95.659  885.854  157.528  709.195  120.400  102.396   9.7634   92.283   8.2673 10.11278 12.79347 
1 1 1   -2  -15    6 o  121.401   7.1974  1212.86  138.746  1375.85  231.471  1121.45  173.337  126.305   11.620  115.408   9.5009 10.89706 15.00973 
1 1 1   -2  -15    7 o  137.200   6.8315  1541.03  149.499  1740.59  249.463  1429.20  186.747  142.523   11.060  130.616   9.0190 11.90718 14.27144 
1 1 1   -2  -15    8 o   27.142   8.4449   61.258   40.454   61.288   61.398   61.234   53.777   28.790   10.411   28.101   9.7835 0.6890755 14.28642 
1 1 1   -2  -15    9 o   31.691   8.3340   86.488   42.688   77.576   63.519   93.829   57.647   31.038   10.643   33.065   10.045 -2.027477 14.63416 
1 1 1   -2  -15   10 o  114.239   6.4936  1072.45  117.834  1190.44  195.867  1005.53  147.514  117.625   10.552  109.453   8.5167 8.172272 13.56022 
1 1 1   -2  -15   11 o  129.764   7.3138  1396.26  150.762  1480.91  240.950  1341.80  193.268  129.842   11.762  125.374   9.7411 4.467941 15.27213 
1 1 1   -2  -15   12 f   27.639   8.7007   64.195   42.801   81.240   65.370   51.404   56.627   31.437   10.796   26.859   9.9515 4.577280 14.68254 
1 1 1   -2  -15   13 o   60.706   6.5310  306.557   62.243  326.633   89.847  288.030   86.311   61.361   9.4859   57.412   9.7756 3.949593 13.62153 
1 1 1   -2  -15   14 o   58.068   10.430  298.393   93.054  304.366   95.359  179.335  425.749   58.569   10.598   51.930   23.591 6.639492 25.86233 
1 1 1   -2  -15   15 o   52.242   7.4265  231.589   60.141  222.327   83.268  241.690   86.956   49.615   10.826   51.754   10.879 -2.139969 15.34820 
1 1 1   -2  -15   16 o   85.928   7.3622  624.876   99.931  590.993  136.605  663.881  146.567   80.935   10.855   85.728   10.970 -4.793343 15.43350 
1 1 1   -2  -15   17 o   52.782   11.495  264.428   94.038  308.999   99.019 -145.4353  300.272   57.389   11.219   35.843   17.320 21.54684 20.63627 
1 1 1   -2  -15   18 o   64.088   11.332  392.163  111.603   0.0000   0.0000  392.163  111.603  ?   ?    64.088   11.332 0.000000 11.33231 
1 1 1   -2  -15   19 o   28.750   9.9528   76.614   55.616   58.613   76.799   96.466   80.649   27.734   11.212   31.708   11.851 -3.973822 16.31398 
1 1 1   -2  -14    1 o  117.953   9.8358  1161.97  183.362  926.754  318.413  1278.68  224.283   97.780   21.040  122.722   11.595 -24.94200 24.02352 
1 1 1   -2  -14    2 o  141.233   6.4311  1618.31  144.874  1842.19  247.824  1502.08  178.563  148.249   10.549  135.058   8.3297 13.19099 13.44151 
1 1 1   -2  -14    3 o   37.381   7.8131  118.308   45.084  155.680   68.359   89.538   59.978   42.455   10.218   32.824   10.294 9.631470 14.50459 
1 1 1   -2  -14    4 o   37.271   7.6650  117.462   44.045   86.436   62.462  148.146   62.117   32.497   10.541   41.518   9.5756 -9.020695 14.24113 
1 1 1   -2  -14    5 o  152.920   7.5667  1911.52  184.559  2011.20  284.593  1839.17  242.453  153.925   11.679  148.143   10.325 5.781921 15.58860 
1 1 1   -2  -14    6 o   37.818   7.6303  121.000   44.439  152.645   68.599   98.116   58.335   41.950   10.323   33.978   10.056 7.972458 14.41091 
1 1 1   -2  -14    7 o   21.763   8.7758   19.344   46.923 -99.7480  272.303   22.988   47.636   40.206   18.490   22.328   8.8978 17.87736 20.51995 
1 1 1   -2  -14    8 o   55.920   8.8151  264.630   76.021  141.696  274.336  274.856   79.119   49.228   20.667   56.941   9.0114 -7.713245 22.54641 
1 1 1   -2  -14    9 o  134.755   8.8891  1515.11  189.987  2358.34  534.922  1393.38  203.238  151.764   22.803  128.460   9.9978 23.30449 24.89853 
1 1 1   -2  -14   10 o   55.517   5.9090  253.299   51.520  253.386   74.179  253.218   71.610   54.577   8.8223   54.682   8.4854 -0.1050758 12.24068 
1 1 1   -2  -14   11 o  115.195   6.5978  1088.96  120.723  1114.86  183.886  1069.35  160.041  114.386   10.185  112.821   8.9675 1.564636 13.57050 
1 1 1   -2  -14   12 o   44.445   6.9848  165.921   47.883  154.242   68.472  177.100   66.986   41.805   10.329   45.065   9.6123 -3.260239 14.10952 
1 1 1   -2  -14   13 o   28.223   8.5318   67.586   41.665   54.994   62.641   77.577   55.797   27.980   10.447   30.465   9.9671 -2.484957 14.43885 
1 1 1   -2  -14   14 o   66.129   6.4781  362.590   67.452  381.297   99.857  346.891   91.475   66.325   9.7284   63.416   9.3217 2.908936 13.47348 
1 1 1   -2  -14   15 f   73.576   6.3648  448.235   73.959  414.298   98.150  492.818  112.498   69.422   9.0817   75.520   9.5530 -6.098099 13.18096 
1 1 1   -2  -14   16 o   30.782   10.806   77.056   65.674   71.962   66.372  315.259  453.872   30.191   10.836   55.726   24.917 -25.53481 27.17156 
1 1 1   -2  -14   17 o  101.388   10.763  913.747  171.388  913.747  171.388   0.0000   0.0000  101.388   10.763  ?   ?  0.000000 10.76260 
1 1 1   -2  -14   18 f   51.705   7.7637  231.863   62.050  219.657   84.489  246.154   91.423   48.341   11.180   51.029   11.507 -2.688412 16.04402 
1 1 1   -2  -14   19 o   22.630   10.131 -10.7205   75.280   0.0000   0.0000 -10.7205   75.280  ?   ?    22.630   10.131 0.000000 10.13122 
1 1 1   -2  -14   20 o   43.966   9.6137  183.570   65.539  132.510   83.217  266.970  106.354   35.919   12.182   49.873   13.173 -13.95372 17.94292 
1 1 1   -2  -13    1 o  142.173   8.0715  1648.24  182.282  1847.00  403.796  1597.36  204.281  144.680   17.878  139.483   9.2343 5.196655 20.12228 
1 1 1   -2  -13    2 o   63.511   6.3939  328.678   63.890  411.628  106.511  282.057   79.850   70.258   9.7689   58.185   8.8858 12.07278 13.20562 
1 1 1   -2  -13    3 o   62.472   6.1991  317.714   60.955  363.642   96.306  287.019   78.732   66.071   9.4038   58.766   8.6591 7.305294 12.78327 
1 1 1   -2  -13    4 o  103.419   6.2987  866.112  103.406  912.165  163.725  835.550  133.374  105.007   9.8919  100.991   8.3549 4.016014 12.94809 
1 1 1   -2  -13    5 o  156.667   6.5151  1983.15  162.803  2331.54  295.938  1831.95  194.956  167.471   11.142  149.806   8.1901 17.66531 13.82864 
1 1 1   -2  -13    6 o  158.453   7.0726  2035.18  178.750  2102.46  267.998  1981.26  239.910  159.136   10.619  154.939   9.7577 4.197205 14.42162 
1 1 1   -2  -13    7 o   73.489   6.1020  439.233   70.878  440.464  106.228  438.246   95.157   72.653   9.3864   72.801   8.3455 -0.1485138 12.55994 
1 1 1   -2  -13    8 o   47.279   6.5273  184.439   47.911  195.444   74.831  176.794   62.370   47.731   10.142   45.669   8.8821 2.062767 13.48139 
1 1 1   -2  -13    9 o  109.550   6.2497  976.066  108.751  1080.78  171.037  905.003  140.901  113.887   9.5024  104.603   8.5191 9.284325 12.76206 
1 1 1   -2  -13   10 o   73.264   5.4908  436.482   63.698  436.506   90.650  436.458   89.524   72.508   7.9697   72.541   7.8632 -0.3297424E-01 11.19579 
1 1 1   -2  -13   11 o   71.369   8.3799  426.035   93.578  459.963  299.634  422.369   98.505   66.486   23.097   70.844   8.9148 -4.358109 24.75745 
1 1 1   -2  -13   12 o   80.414   8.7634  543.428  110.581  397.691  288.680  568.490  119.713   62.136   22.558   82.000   9.3184 -19.86460 24.40711 
1 1 1   -2  -13   13 o   20.177   7.6429   24.965   33.789   11.659   48.403   37.611   47.190   21.035   8.7443   24.056   9.0505 -3.021664 12.58472 
1 1 1   -2  -13   14 o   23.206   8.2452   39.727   38.334   41.746   53.994   37.675   54.434   25.424   9.6540   24.971   9.6406 0.4531403 13.64336 
1 1 1   -2  -13   15 o   91.449   7.0513  694.073  102.059  687.200  145.227  700.780  143.455   88.996   10.429   90.056   10.165 -1.059853 14.56302 
1 1 1   -2  -13   16 o   17.126   7.8063 -25.8856   47.109 -24.9085   47.437 -95.8459  401.410   17.275   7.8581   44.786   21.193 -27.51160 22.60291 
1 1 1   -2  -13   17 o   23.803   8.9687   37.850   46.374   19.698   62.154   60.645   69.649   23.916   9.9228   29.147   10.989 -5.230383 14.80632 
1 1 1   -2  -13   18 o  104.977   7.5379  927.013  125.374  1019.43  194.982  861.868  163.704  106.412   11.680   98.809   10.550 7.602592 15.73932 
1 1 1   -2  -13   19 o   57.147   11.109  303.056   97.615   0.0000   0.0000  303.056   97.615  ?   ?    57.147   11.109 0.000000 11.10931 
1 1 1   -2  -13   20 f   46.143   8.9447  192.672   63.455  160.312   84.216  235.173   96.514   40.283   12.119   48.620   12.405 -8.337368 17.34225 
1 1 1   -2  -13   21 o   61.694   8.2766  343.793   79.391  361.841  111.297  325.095  113.282   59.580   12.124   55.354   13.044 4.226467 17.80861 
1 1 1   -2  -12    1 o   85.927   7.1580  598.505   97.211  1029.19  312.527  552.373  102.285  108.836   18.676   82.380   7.8805 26.45541 20.27032 
1 1 1   -2  -12    2 o  116.491   7.2807  1096.91  134.600  1153.20  203.079  1052.81  179.754  118.505   10.865  113.431   10.039 5.074097 14.79275 
1 1 1   -2  -12    3 o  133.915   6.3068  1440.68  134.712  1557.19  211.467  1361.10  174.762  138.233   9.6516  129.511   8.5073 8.721527 12.86575 
1 1 1   -2  -12    4 o   92.168   5.8212  684.477   85.137  742.925  125.523  634.681  115.860   95.546   8.3196   88.255   8.3290 7.290405 11.77233 
1 1 1   -2  -12    5 o  167.112   7.1502  2249.96  190.586  2309.08  282.900  2200.84  257.891  167.960   10.614  164.240   9.8906 3.720642 14.50830 
1 1 1   -2  -12    6 o  134.326   6.1742  1450.91  132.284  1577.28  209.796  1367.51  170.434  138.961   9.5228  129.732   8.2797 9.229599 12.61891 
1 1 1   -2  -12    7 o   87.775   6.4727  623.921   89.980  682.810  137.264  579.548  119.152   91.052   9.5959   83.966   9.0392 7.086670 13.18289 
1 1 1   -2  -12    8 f  119.023   8.3537  1156.59  157.586  1243.06  192.855  982.847  273.364  122.839   9.9279  106.057   16.713 16.78207 19.43940 
1 1 1   -2  -12    9 o  188.603   11.421  2961.30  341.966  3048.53  476.776  2868.87  490.753  187.581   16.091  180.917   17.214 6.663742 23.56365 
1 1 1   -2  -12   10 o   87.719   5.5014  622.630   76.582  519.373   83.133  1201.40  196.820   79.825   6.5882  120.057   10.380 -40.23190 12.29445 
1 1 1   -2  -12   11 o  156.733   6.7031  1995.47  167.574  2038.87  245.583  1957.66  229.232  156.488   9.8899  153.641   9.3993 2.847229 13.64391 
1 1 1   -2  -12   12 o   21.179   7.5358   32.027   32.033   43.084   46.500   22.041   44.190   24.869   9.0498   21.632   8.5858 3.237034 12.47456 
1 1 1   -2  -12   13 o  106.045   6.4208  919.592  108.093  862.412  140.792  1001.68  168.696  101.602   8.7739  108.947   9.8132 -7.345444 13.16355 
1 1 1   -2  -12   14 o   93.247   8.7703  729.812  128.909  751.321  333.665  726.039  139.760   82.226   23.969   92.551   9.6075 -10.32529 25.82318 
1 1 1   -2  -12   15 o  140.527   7.4370  1633.34  166.101  1471.43  213.189  1883.47  264.970  131.259   10.265  147.527   11.348 -16.26810 15.30129 
1 1 1   -2  -12   16 f   31.156   10.193   81.538   58.360   81.538   58.360   0.0000   0.0000   31.156   10.193  ?   ?  0.000000 10.19339 
1 1 1   -2  -12   17 o   35.662   8.4755  110.885   47.500  138.038   65.748   81.242   68.699   39.323   10.344   31.586   11.054 7.736599 15.13918 
1 1 1   -2  -12   18 o   93.896   7.0723  734.317  105.140  663.198  133.783  849.197  170.033   87.570   9.7433   98.151   11.053 -10.58121 14.73470 
1 1 1   -2  -12   19 o  100.046   11.314  895.829  177.367  1000.73  194.578  380.294  431.350  105.314   11.786   56.032   24.714 49.28210 27.38025 
1 1 1   -2  -12   20 o   73.364   7.4134  459.877   85.560  485.570  119.506  432.857  122.551   73.046   10.564   67.972   11.728 5.074028 15.78395 
1 1 1   -2  -12   21 f   72.392   7.9014  457.729   89.753  500.528  125.173  412.441  128.762   72.835   11.128   64.212   13.018 8.622032 17.12564 
1 1 1   -2  -12   22 o   29.540   10.674   81.775   64.524   73.002   84.364   94.139  100.157   29.395   11.797   31.878   12.833 -2.482563 17.43164 
1 1 1   -2  -11    1 o  254.523   11.467  5251.62  465.544  5180.07  781.117  5291.04  579.766  248.089   19.907  253.931   14.373 -5.841949 24.55399 
1 1 1   -2  -11    2 o   47.667   7.4967  186.797   55.115  218.972   80.955  158.999   75.247   51.181   10.274   43.492   10.876 7.689083 14.96080 
1 1 1   -2  -11    3 o  109.593   10.935  981.298  188.595   0.0000   0.0000  981.298  188.595  ?   ?   109.593   10.935 0.000000 10.93499 
1 1 1   -2  -11    4 o   54.561   9.2551  246.448   77.664   0.0000   0.0000  246.448   77.664  ?   ?    54.561   9.2551 0.000000 9.255093 
1 1 1   -2  -11    5 o   83.244   5.5654  557.394   73.470  605.763  111.170  519.887   97.895   86.392   8.1644   80.048   7.7650 6.343605 11.26731 
1 1 1   -2  -11    6 o   94.274   5.9657  715.228   89.243  819.265  144.020  650.382  113.703  100.363   9.0955   89.539   8.0474 10.82410 12.14454 
1 1 1   -2  -11    7 o   55.811   6.3599  253.181   55.605  300.000   85.611  219.019   73.130   60.270   9.1969   51.297   9.2795 8.972988 13.06496 
1 1 1   -2  -11    8 o  216.036   8.4630  3769.85  291.619  3895.66  439.971  3671.27  389.457  217.539   12.736  211.737   11.576 5.801636 17.21018 
1 1 1   -2  -11    9 o  174.484   7.0698  2453.75  196.756  2607.95  308.731  2348.28  255.325  178.287   10.909  169.738   9.4685 8.548492 14.44505 
1 1 1   -2  -11   11 f   51.834   7.9752  223.216   63.822  205.849   66.602  418.340  223.243   49.540   8.7487   67.494   19.586 -17.95403 21.45145 
1 1 1   -2  -11   12 f  135.603   7.4417  1500.55  160.341  1764.90  313.700  1407.07  186.551  143.225   13.907  130.609   9.0099 12.61542 16.57076 
1 1 1   -2  -11   13 o   62.217   5.7518  315.739   56.433  303.547   76.515  330.283   83.567   60.320   8.1625   62.830   8.5618 -2.509972 11.82920 
1 1 1   -2  -11   14 o   69.410   5.9062  393.709   64.766  344.931   83.780  466.153  102.101   64.142   8.3900   74.564   8.7512 -10.42214 12.12338 
1 1 1   -2  -11   15 o   88.855   23.200  850.337  332.354   0.0000   0.0000  850.337  332.354  ?   ?    88.855   23.200 0.000000 23.20012 
1 1 1   -2  -11   16 o   64.917   6.2519  347.119   63.935  312.088   82.395  400.130  101.357   60.596   8.7807   68.388   9.5527 -7.792271 12.97519 
1 1 1   -2  -11   17 o   26.429   8.4886   57.699   40.581   69.385   55.611   44.389   59.351   29.262   9.9585   26.341   10.093 2.920893 14.17891 
1 1 1   -2  -11   18 o  107.247   11.120  1010.50  187.451   0.0000   0.0000  1010.50  187.451  ?   ?   107.247   11.120 0.000000 11.11974 
1 1 1   -2  -11   19 o   80.340   6.9694  537.945   88.424  558.898  125.888  517.540  124.229   80.099   10.077   76.834   10.404 3.264404 14.48404 
1 1 1   -2  -11   20 o   57.966   10.081  299.044   89.824  295.423   91.735  383.221  442.304   57.422   10.399   55.519   24.728 1.903584 26.82504 
1 1 1   -2  -11   21 o   83.477   7.6010  597.823  100.097  620.519  138.406  572.936  144.937   82.252   10.812   77.816   12.068 4.436333 16.20293 
1 1 1   -2  -11   22 o   22.644   9.3256   25.066   54.337   28.323   71.993   20.755   82.831   25.101   10.565   25.674   11.083 -0.5738907 15.31201 
1 1 1   -2  -11   23 o   85.115   8.3208  661.113  111.519  631.412  147.820  700.349  169.899   77.804   12.322   79.571   13.892 -1.766487 18.56929 
1 1 1   -2  -10    1 o  208.490   11.761  3520.46  389.507  3348.51  516.671  3746.85  592.842  201.942   16.176  213.139   17.596 -11.19743 23.90166 
1 1 1   -2  -10    2 o  160.579   9.3384  2079.25  238.148  2541.26  474.190  1923.42  275.398  175.447   17.165  154.027   11.288 21.41949 20.54409 
1 1 1   -2  -10    3 o  146.917   9.0176  1740.39  210.293  1824.24  341.757  1689.29  266.777  149.159   14.550  144.197   11.700 4.961868 18.67079 
1 1 1   -2  -10    4 o  222.831   12.216  4026.21  432.513  3957.40  601.896  4099.67  621.927  219.089   17.366  222.901   17.637 -3.811737 24.75169 
1 1 1   -2  -10    5 o   35.697   9.8851  105.667   58.209  228.111  162.469   87.635   62.348   53.171   16.975   33.221   10.506 19.94981 19.96337 
1 1 1   -2  -10    6 o  269.198   11.552  5860.20  496.017  6059.17  650.241  5583.29  767.104  272.044   15.044  259.299   18.673 12.74469 23.97874 
1 1 1   -2  -10    7 o  141.031   6.3471  1593.51  142.775  1729.80  226.809  1504.06  183.751  146.162   9.7853  136.514   8.4808 9.647888 12.94900 
1 1 1   -2  -10    8 o  116.491   5.6536  1086.71  105.046  1160.64  162.334  1033.45  137.783  119.775   8.5534  113.149   7.6799 6.626106 11.49532 
1 1 1   -2  -10    9 o  165.684   7.1088  2205.67  187.865  2331.62  289.782  2114.36  246.740  169.205   10.794  161.444   9.6256 7.760544 14.46211 
1 1 1   -2  -10   10 o  111.098   5.4898  989.557   97.281  942.665  129.889  1049.46  146.813  107.916   7.5945  113.772   8.1441 -5.855621 11.13564 
1 1 1   -2  -10   11 o  162.671   7.0667  2133.54  183.355  2155.47  265.241  2113.47  253.748  162.212   10.305  160.763   9.9446 1.448334 14.32094 
1 1 1   -2  -10   12 o  145.125   6.3150  1698.29  146.178  1636.90  194.375  1778.20  221.779  141.553   8.6506  147.204   9.4963 -5.651306 12.84573 
1 1 1   -2  -10   13 o   89.150   7.8233  651.836  110.120  618.161  120.390  824.323  272.471   86.464   8.8544   94.938   18.659 -8.473740 20.65309 
1 1 1   -2  -10   14 o   55.226   5.9235  249.535   51.363  264.613   76.320  237.052   69.444   56.074   8.8248   53.117   8.4819 2.956558 12.24010 
1 1 1   -2  -10   15 o   75.493   8.8426  477.929  104.460  477.929  104.460   0.0000   0.0000   75.493   8.8426  ?   ?  0.000000 8.842636 
1 1 1   -2  -10   16 o   84.261   6.1345  581.208   81.880  535.810  109.108  639.738  123.887   79.851   8.7079   87.156   9.0434 -7.305168 12.55428 
1 1 1   -2  -10   17 o   77.807   9.4482  515.568  114.850   0.0000   0.0000  515.568  114.850  ?   ?    77.807   9.4482 0.000000 9.448211 
1 1 1   -2  -10   18 o   36.777   8.0414  116.714   45.856  127.551   64.027  105.302   65.706   37.946   10.310   34.762   10.754 3.183998 14.89792 
1 1 1   -2  -10   19 o  108.534   7.8447  987.695  134.889  1126.74  213.816  895.775  173.849  112.317   12.128  101.039   10.963 11.27805 16.34857 
1 1 1   -2  -10   20 o   28.785   9.3848   69.635   49.484   66.434   66.497   73.608   74.079   29.528   10.810   30.957   11.398 -1.429340 15.70955 
1 1 1   -2  -10   21 o   33.387   11.151   98.915   69.712  109.259   70.766 -240.6308  405.437   34.759   11.214   39.860   19.457 -5.100380 22.45757 
1 1 1   -2  -10   22 o   81.960   7.6713  579.547   99.118  598.000  136.266  558.815  144.439   80.324   10.919   76.271   12.291 4.053505 16.44025 
1 1 1   -2  -10   23 o   39.537   10.511  153.138   67.430  133.973   91.370  176.060   99.924   36.058   12.738   40.357   13.345 -4.299397 18.44837 
1 1 1   -2   -9    1 o  228.283   10.170  4186.26  370.323  4212.67  653.445  4173.77  449.471  226.520   18.240  227.205   12.450 -0.6855164 22.08430 
1 1 1   -2   -9    2 o  158.659   6.5452  2013.59  165.637  2202.22  268.119  1897.17  210.639  165.259   10.222  153.595   8.6330 11.66376 13.37970 
1 1 1   -2   -9    3 o  385.655   13.982 12025.83  860.099 11851.58  1181.74 12222.12  1254.22  379.909   19.568  385.289   20.483 -5.380676 28.32760 
1 1 1   -2   -9    4 o  355.050   12.899 10173.77  730.464 10312.63  1060.73 10048.53  1007.40  354.646   18.819  350.430   18.085 4.216370 26.10025 
1 1 1   -2   -9    5 f   22.642   8.1753   34.090   37.840   34.851   55.803   33.442   51.485   25.487   9.7818   24.654   9.4114 0.8328705 13.57415 
1 1 1   -2   -9    6 o  171.658   6.9734  2359.09  190.929  2508.77  297.104  2253.78  249.199  176.261   10.617  167.265   9.3784 8.996323 14.16630 
1 1 1   -2   -9    7 o  150.079   6.3017  1802.57  150.850  1847.75  221.861  1763.73  205.719  151.371   9.2332  147.960   8.7559 3.411072 12.72467 
1 1 1   -2   -9    8 o  256.139   11.124  5295.90  454.450  5720.67  910.898  5155.13  524.370  260.838   22.102  251.805   13.101 9.033005 25.69335 
1 1 1   -2   -9    9 o   85.261   7.4224  587.644   99.932  969.027  260.763  521.990  108.192  107.748   15.629   80.124   8.6003 27.62376 17.83915 
1 1 1   -2   -9   10 o   54.715   6.1080  242.871   52.396  271.645   78.791  220.059   70.156   57.410   8.8920   51.557   8.8498 5.852249 12.54542 
1 1 1   -2   -9   11 o  129.934   9.6179  1373.34  197.912  1373.34  197.912   0.0000   0.0000  129.934   9.6179  ?   ?  0.000000 9.617917 
1 1 1   -2   -9   12 o  146.168   6.9174  1720.41  161.273  1773.86  236.053  1673.62  220.855  147.296   10.109  143.185   9.7281 4.110397 14.02918 
1 1 1   -2   -9   13 o  122.819   10.942  1250.31  212.112  1250.31  212.112   0.0000   0.0000  122.819   10.942  ?   ?  0.000000 10.94226 
1 1 1   -2   -9   14 o   59.867   7.8602  296.490   73.242  278.839   77.114  459.150  234.094   57.818   8.6258   70.052   19.975 -12.23385 21.75813 
1 1 1   -2   -9   15 f  125.931   8.5318  1309.38  170.361  1205.59  183.988  1933.18  451.061  120.231   9.6761  142.879   20.369 -22.64829 22.55061 
1 1 1   -2   -9   16 o   78.428   6.0297  502.428   74.851  478.660  103.403  528.592  108.490   75.569   8.7400   79.472   8.7008 -3.903877 12.33257 
1 1 1   -2   -9   17 o  111.730   10.967  1072.57  192.921   0.0000   0.0000  1072.57  192.921  ?   ?   111.730   10.967 0.000000 10.96679 
1 1 1   -2   -9   18 o   41.568   7.4682  146.593   47.696  119.665   64.388  179.335   71.000   36.908   10.459   45.174   10.107 -8.265438 14.54442 
1 1 1   -2   -9   19 o  114.010   8.2027  1091.30  148.168  1258.43  234.925  980.897  190.933  118.601   12.612  105.546   11.529 13.05462 17.08764 
1 1 1   -2   -9   20 f   20.019   8.3496   10.388   44.340   4.3753   58.152   18.739   68.529   21.853   9.3575   24.767   10.359 -2.913824 13.95985 
1 1 1   -2   -9   21 o  108.657   8.3302  1002.17  143.272  1116.98  212.780  906.945  193.783  111.058   12.214   99.771   12.448 11.28689 17.43927 
1 1 1   -2   -9   22 o   63.509   10.153  365.019   99.386  362.491  103.992  391.676  337.690   62.842   10.762   52.899   22.598 9.942810 25.02960 
1 1 1   -2   -9   23 o   75.398   7.7549  495.430   91.932  526.380  129.719  464.200  130.306   74.461   11.275   68.831   12.321 5.630150 16.70161 
1 1 1   -2   -9   24 o   29.955   11.886   80.737   84.672   0.0000   0.0000   80.737   84.672  ?   ?    29.955   11.886 0.000000 11.88614 
1 1 1   -2   -8    1 o  296.498   15.221  7150.00  717.388  6626.29  817.625  8901.71  1495.33  284.246   18.129  322.787   29.365 -38.54111 34.51020 
1 1 1   -2   -8    2 o  241.328   12.695  4713.72  486.944  6342.57  1101.81  4318.35  542.834  274.360   25.468  230.328   14.855 44.03127 29.48413 
1 1 1   -2   -8    3 f  185.510   10.320  2774.87  304.141  4027.31  728.359  2510.36  334.719  220.205   20.991  176.076   11.990 44.12941 24.17421 
1 1 1   -2   -8    4 o   92.290   7.1492  685.863  104.419  596.374  113.264  1192.59  269.522   85.853   8.3780  120.585   14.291 -34.73166 16.56594 
1 1 1   -2   -8    5 o  208.824   11.076  3517.31  367.598  3237.14  414.965  4538.65  792.294  199.858   13.090  233.910   21.476 -34.05171 25.15049 
1 1 1   -2   -8    6 o  205.445   8.7722  3384.22  287.456  3588.33  542.533  3304.56  338.942  209.566   16.360  202.507   10.530 7.058273 19.45611 
1 1 1   -2   -8    7 o  128.191   5.7486  1313.66  117.539  1287.44  160.757  1343.78  172.292  126.513   8.0078  129.208   8.4058 -2.694374 11.60958 
1 1 1   -2   -8    9 o  158.202   6.2826  2003.04  158.533  1939.44  211.686  2084.27  239.231  155.201   8.5846  160.765   9.3701 -5.563797 12.70808 
1 1 1   -2   -8   10 f  148.906   6.6056  1776.39  156.887  1897.46  237.290  1682.36  209.116  153.184   9.7626  144.332   9.1306 8.851395 13.36704 
1 1 1   -2   -8   11 o   60.154   8.0289  295.922   75.112  697.016  230.679  248.354   79.441   90.659   16.563   54.747   9.4382 35.91198 19.06324 
1 1 1   -2   -8   12 o  118.994   6.3714  1139.51  120.489  999.919  156.817  1340.67  188.254  110.945   8.9375  128.491   9.2474 -17.54586 12.86054 
1 1 1   -2   -8   13 o  142.753   7.8608  1650.28  178.295  2070.56  367.321  1520.73  203.930  157.070   14.837  136.562   9.4199 20.50737 17.57516 
1 1 1   -2   -8   14 o   40.187   7.1353  134.337   44.062  135.761   61.497  132.835   63.162   39.968   9.7364   39.523   10.009 0.4455833 13.96339 
1 1 1   -2   -8   15 o   90.245   6.0283  660.695   86.274  628.160  121.554  693.723  122.471   87.130   8.8703   91.748   8.4644 -4.618057 12.26082 
1 1 1   -2   -8   16 o   88.763   20.797  771.563  289.292   0.0000   0.0000  771.563  289.292  ?   ?    88.763   20.797 0.000000 20.79718 
1 1 1   -2   -8   17 o   38.835   7.2202  127.278   43.078  132.835   59.999  121.366   61.887   39.104   9.6729   37.359   10.130 1.745312 14.00686 
1 1 1   -2   -8   18 o   31.844   8.1442   87.186   41.530   87.879   56.246   86.355   61.579   32.153   9.9502   32.153   10.468 0.4730225E-03 14.44279 
1 1 1   -2   -8   19 o   65.009   6.5037  349.769   66.533  342.330   90.334  358.589   98.362   63.181   9.2368   64.369   9.8973 -1.188431 13.53792 
1 1 1   -2   -8   20 o   22.737   8.6585   32.665   43.510   46.419   57.588   14.370   66.418   26.316   9.9756   24.097   10.146 2.219746 14.22827 
1 1 1   -2   -8   21 o   60.136   7.1649  303.682   67.371  273.555   87.841  346.719  104.990   55.613   10.282   62.388   10.950 -6.774887 15.02049 
1 1 1   -2   -8   22 o  109.261   7.8717  1015.47  136.265  1045.44  195.084  986.912  190.418  107.106   11.605  103.957   11.686 3.149216 16.46955 
1 1 1   -2   -8   23 o   87.511   7.7274  660.929  106.753  651.004  142.751  673.523  160.796   83.817   10.939   83.667   12.427 0.1498795 16.55529 
1 1 1   -2   -8   24 o   70.315   8.6478  450.029   94.944  524.673  138.966  384.684  130.023   71.336   12.678   59.255   13.983 12.08123 18.87424 
1 1 1   -2   -7    1 o  273.270   10.006  6020.00  436.133  6038.31  621.138  6002.20  612.523  271.786   14.379  271.044   14.218 0.7422791 20.22164 
1 1 1   -2   -7    2 o  182.813   7.1543  2680.20  208.611  2673.66  293.601  2686.87  296.461  181.802   10.166  182.232   10.241 -0.4304810 14.42973 
1 1 1   -2   -7    3 o  136.829   5.8292  1498.56  127.219  1462.96  172.421  1541.10  188.481  134.736   8.0600  138.204   8.5928 -3.468353 11.78133 
1 1 1   -2   -7    4 o  129.942   5.5771  1350.80  115.590  1382.33  168.705  1322.89  158.694  130.977   8.1154  128.170   7.7997 2.806885 11.25589 
1 1 1   -2   -7    5 o   25.041   6.7445   51.906   27.540   45.022   39.204   58.613   38.697   24.636   8.3615   26.994   8.2363 -2.358328 11.73672 
1 1 1   -2   -7    6 o  189.394   7.0180  2872.13  212.004  2895.61  303.996  2849.91  295.809  189.501   10.094  188.035   9.8978 1.465973 14.13692 
1 1 1   -2   -7    7 o   84.132   4.5903  567.038   61.365  586.520   89.945  550.074   83.933   85.363   6.6587   82.679   6.4148 2.683281 9.245965 
1 1 1   -2   -7    8 o  202.796   11.082  3317.76  357.106  3251.77  480.869  3398.91  533.229  199.758   15.207  203.860   16.542 -4.102417 22.46913 
1 1 1   -2   -7    9 o   87.949   7.2993  623.523  101.469  623.523  101.469   0.0000   0.0000   87.949   7.2993  ?   ?  0.000000 7.299284 
1 1 1   -2   -7   10 o  131.314   5.8299  1379.19  122.107  1344.53  164.606  1421.60  182.084  129.240   8.0248  132.810   8.6426 -3.569916 11.79374 
1 1 1   -2   -7   11 o   75.474   6.5732  459.725   78.340  564.182  126.369  394.523   99.840   83.157   9.7102   69.435   9.2446 13.72289 13.40713 
1 1 1   -2   -7   12 o   54.273   9.0656  243.557   75.709   0.0000   0.0000  243.557   75.709  ?   ?    54.273   9.0656 0.000000 9.065596 
1 1 1   -2   -7   13 o  208.598   11.838  3558.71  392.249  4632.96  802.677  3221.69  449.586  231.408   22.012  197.273   14.387 34.13567 26.29691 
1 1 1   -2   -7   14 f   73.096   5.8237  431.917   67.334  413.218   97.480  448.980   93.120   70.867   8.8143   74.103   8.0057 -3.235443 11.90728 
1 1 1   -2   -7   15 o  166.356   8.2017  2251.32  217.625  2413.62  395.548  2180.86  260.615  167.953   14.921  162.628   10.097 5.324554 18.01604 
1 1 1   -2   -7   16 o   78.158   7.7505  503.075   95.347   0.0000   0.0000  503.075   95.347  ?   ?    78.158   7.7505 0.000000 7.750504 
1 1 1   -2   -7   17 o  106.064   7.5674  926.339  127.182  1236.48  240.327  805.693  149.891  119.322   12.829   97.873   9.7306 21.44912 16.10174 
1 1 1   -2   -7   18 f   72.628   6.3228  433.153   72.514  423.705   99.299  443.948  106.143   70.807   8.9953   72.308   9.4275 -1.500717 13.03043 
1 1 1   -2   -7   19 o   53.599   10.482  251.768   86.405   0.0000   0.0000  251.768   86.405  ?   ?    53.599   10.482 0.000000 10.48227 
1 1 1   -2   -7   20 o   97.107   7.1161  782.675  109.452  886.107  174.087  715.064  140.751  100.725   11.015   91.201   9.8311 9.524170 14.76445 
1 1 1   -2   -7   21 o   80.461   7.0072  538.976   89.030  534.184  121.208  544.590  131.200   78.515   9.8986   78.762   10.722 -0.2470551 14.59288 
1 1 1   -2   -7   22 o  104.626   7.6358  921.891  126.546  986.912  188.981  869.035  170.387  104.911   11.481   98.845   10.993 6.065788 15.89557 
1 1 1   -2   -7   23 o   29.305   11.350   63.710   75.642   63.710   75.642   0.0000   0.0000   29.305   11.350  ?   ?  0.000000 11.35035 
1 1 1   -2   -7   24 o   32.995   10.869  103.776   66.314   98.203   84.719  112.592  106.558   32.613   12.155   34.589   13.451 -1.976109 18.12881 
1 1 1   -2   -6    1 o  162.527   6.4777  2118.06  167.924  2313.67  273.888  2000.23  212.563  168.894   10.215  157.413   8.4975 11.48100 13.28737 
1 1 1   -2   -6    2 o   47.818   8.1485  188.941   59.921   0.0000   0.0000  188.941   59.921  ?   ?    47.818   8.1485 0.000000 8.148504 
1 1 1   -2   -6    3 o  162.469   6.4598  2116.44  167.401  2146.60  242.585  2089.03  231.298  162.880   9.3771  160.751   9.0578 2.128830 13.03741 
1 1 1   -2   -6    4 f  151.424   6.0839  1837.23  146.940  1885.27  216.347  1796.10  200.201  152.728   8.9198  149.163   8.4494 3.564713 12.28641 
1 1 1   -2   -6    5 o  104.754   5.0218  877.835   83.907  884.856  120.579  871.243  116.836  104.751   7.2616  103.966   7.0879 0.7857666 10.14739 
1 1 1   -2   -6    6 o   42.906   4.9740  149.181   33.409  158.914   49.648  141.126   45.165   43.926   7.3455   41.378   7.0989 2.548397 10.21523 
1 1 1   -2   -6    7 o  313.340   11.342  7922.90  566.861  7878.29  791.098  7969.96  812.661  310.262   16.041  311.890   16.393 -1.628113 22.93571 
1 1 1   -2   -6    8 o  365.688   13.282 10810.29  774.705 10749.91  1083.95 10873.33  1107.63  361.759   18.851  363.659   19.163 -1.899658 26.88091 
1 1 1   -2   -6    9 o   14.169   6.2210  -7.2648   27.048 -28.3695   39.739   10.951   36.920   15.525   7.1117   19.035   7.7453 -3.510317 10.51505 
1 1 1   -2   -6   10 o  146.102   9.0833  1719.23  210.626  2140.48  381.139  1534.02  252.721  161.845   14.933  137.528   11.630 24.31696 18.92730 
1 1 1   -2   -6   11 o  222.865   9.7105  3993.90  345.183  4232.18  651.068  3900.74  407.111  226.438   18.180  219.553   11.667 6.885208 21.60157 
1 1 1   -2   -6   12 o  109.587   6.1719  964.684  107.442  925.941  163.871  993.898  142.296  106.783   9.7280  110.957   8.0961 -4.174156 12.65628 
1 1 1   -2   -6   13 o  157.179   12.908  2027.48  320.744   0.0000   0.0000  2027.48  320.744  ?   ?   157.179   12.908 0.000000 12.90772 
1 1 1   -2   -6   14 o  160.439   7.7226  2074.67  197.624  2147.79  347.536  2039.72  240.248  160.929   13.669  158.368   9.5558 2.561569 16.67772 
1 1 1   -2   -6   15 o  109.018   10.188  980.408  175.096   0.0000   0.0000  980.408  175.096  ?   ?   109.018   10.188 0.000000 10.18769 
1 1 1   -2   -6   16 o   74.326   6.1649  449.222   72.426  525.079  116.927  402.000   92.255   79.446   9.4101   69.674   8.4760 9.772446 12.66464 
1 1 1   -2   -6   17 o   95.516   9.6779  764.409  145.407  764.409  145.407   0.0000   0.0000   95.516   9.6779  ?   ?  0.000000 9.677890 
1 1 1   -2   -6   18 o   67.414   6.3179  373.154   67.142  372.409   93.356  373.953   96.635   66.373   9.0545   66.376   9.3896 -0.3288269E-02 13.04406 
1 1 1   -2   -6   19 o   76.386   6.4802  480.073   78.208  475.815  107.194  484.920  114.359   74.926   9.1603   75.366   9.7412 -0.4405441 13.37169 
1 1 1   -2   -6   20 o   62.701   10.082  341.680   97.414   0.0000   0.0000  341.680   97.414  ?   ?    62.701   10.082 0.000000 10.08223 
1 1 1   -2   -6   21 o   17.452   7.8175 -16.3474   44.887 -21.2097   58.970  -9.6496   69.211   19.875   8.9274   22.527   9.9195 -2.651976 13.34524 
1 1 1   -2   -6   22 o   81.014   7.1405  548.727   91.326  544.102  124.141  554.183  134.827   78.922   10.093   79.046   10.991 -0.1233368 14.92224 
1 1 1   -2   -6   23 o   82.787   7.7150  586.299  100.701  716.365  158.496  498.252  130.405   88.109   11.557   73.360   11.525 14.74837 16.32099 
1 1 1   -2   -6   24 o   88.908   8.2055  693.203  115.049  917.812  196.728  576.457  141.832   96.071   13.186   77.425   11.863 18.64597 17.73696 
1 1 1   -2   -5    1 o  107.288   7.3760  927.244  125.457  927.244  125.457   0.0000   0.0000  107.288   7.3760  ?   ?  0.000000 7.376015 
1 1 1   -2   -5    2 o  189.819   7.2729  2888.82  220.197  2982.33  329.434  2813.30  296.046  191.961   10.803  186.627   9.9815 5.333893 14.70854 
1 1 1   -2   -5    3 o  107.698   4.9153  927.416   84.435  876.797  110.287  999.107  131.249  104.396   6.6580  111.354   7.4324 -6.958160 9.978438 
1 1 1   -2   -5    4 o  299.266   15.890  7376.27  755.784  7240.06  1027.58  7536.79  1115.50  292.125   22.220  296.822   23.761 -4.696594 32.53185 
1 1 1   -2   -5    5 o   74.607   5.9075  448.643   69.725  540.688  120.580  402.406   85.461   81.345   9.4708   70.350   7.7445 10.99493 12.23416 
1 1 1   -2   -5    6 o  136.536   5.5699  1492.64  121.301  1470.66  167.695  1516.77  175.674  135.047   7.8186  137.106   8.0687 -2.058380 11.23540 
1 1 1   -2   -5    7 f  151.682   5.9804  1842.48  144.688  1802.71  198.086  1887.96  211.844  149.517   8.3393  152.945   8.7200 -3.427948 12.06579 
1 1 1   -2   -5    8 o  252.818   9.3280  5139.59  376.151  5042.12  512.841  5253.08  553.385  249.144   12.950  254.040   13.708 -4.895660 18.85749 
1 1 1   -2   -5    9 o  361.949   15.153 10632.35  874.806  9966.67  1291.92 11196.04  1188.82  345.504   23.584  368.380   20.311 -22.87589 31.12484 
1 1 1   -2   -5   10 o  139.247   6.7149  1551.25  149.140  2272.99  415.771  1444.67  159.773  166.649   15.832  134.119   7.4988 32.53023 17.51799 
1 1 1   -2   -5   11 o  158.915   9.4217  2034.80  237.750  2649.38  471.327  1825.06  275.347  179.638   16.639  150.065   11.593 29.57249 20.27936 
1 1 1   -2   -5   12 o  186.389   14.725  2843.67  434.210  2843.67  434.210   0.0000   0.0000  186.389   14.725  ?   ?  0.000000 14.72529 
1 1 1   -2   -5   13 o  205.692   11.168  3433.78  365.021  3624.91  569.534  3300.54  475.526  208.903   17.247  200.262   14.996 8.641357 22.85456 
1 1 1   -2   -5   14 o  204.975   16.277  3507.03  527.786   0.0000   0.0000  3507.03  527.786  ?   ?   204.975   16.277 0.000000 16.27719 
1 1 1   -2   -5   15 o  154.691   8.9169  1947.50  219.078  2090.89  348.159  1853.51  281.879  158.067   13.952  149.731   11.901 8.336319 18.33861 
1 1 1   -2   -5   16 o  116.297   7.3545  1100.60  135.721  1272.25  232.713  1012.11  167.079  123.118   12.003  110.745   9.5522 12.37354 15.34002 
1 1 1   -2   -5   17 o   81.143   6.4292  537.070   82.528  698.480  147.801  463.946   99.481   91.115   10.354   74.747   8.4950 16.36848 13.39278 
1 1 1   -2   -5   18 o  128.984   11.717  1427.53  238.433  1427.53  238.433   0.0000   0.0000  128.984   11.717  ?   ?  0.000000 11.71737 
1 1 1   -2   -5   19 o   29.983   8.4678   76.755   42.278   85.115   57.738   67.092   62.076   31.832   10.115   29.617   10.496 2.215296 14.57632 
1 1 1   -2   -5   20 o   30.196   10.771   70.482   65.479   0.0000   0.0000   70.482   65.479  ?   ?    30.196   10.771 0.000000 10.77097 
1 1 1   -2   -5   21 o   17.418   7.7711 -14.3827   43.883 -17.6164   58.080 -10.0805   66.991   20.003   8.9311   22.150   9.7562 -2.147156 13.22679 
1 1 1   -2   -5   22 o  133.368   8.5961  1504.83  181.887  1899.84  347.681  1355.99  213.421  141.037   15.723  124.486   10.857 16.55099 19.10741 
1 1 1   -2   -5   23 o  107.867   7.9725  993.121  136.196  1143.81  220.323  899.927  173.266  110.487   12.735   99.706   11.082 10.78131 16.88214 
1 1 1   -2   -5   24 o   34.622   11.049  112.721   68.835  152.589   88.908   53.061  108.759   39.312   12.558   30.690   12.955 8.621960 18.04289 
1 1 1   -2   -5   25 o   31.282   11.438   94.425   74.406   99.667   99.575   87.798  111.964   32.381   12.877   31.865   13.277 0.5163975 18.49586 
1 1 1   -2   -4    1 o  535.525   19.489 23507.62  1664.70 23940.39  2445.68 23134.02  2272.34  531.163   28.977  523.900   27.287 7.262878 39.80274 
1 1 1   -2   -4    2 o  197.825   7.5146  3134.20  237.111  3052.35  318.109  3236.52  355.680  194.603   10.285  200.215   11.182 -5.612000 15.19301 
1 1 1   -2   -4    3 o  229.122   8.4897  4210.65  310.261  4355.37  466.900  4096.21  415.188  231.885   12.672  225.143   11.601 6.742218 17.18010 
1 1 1   -2   -4    5 o  107.931   4.7788  931.253   82.268  936.040  117.342  926.627  115.371  107.857   6.8565  107.323   6.7744 0.5341492 9.638646 
1 1 1   -2   -4    6 o  214.915   8.0861  3713.38  277.189  3762.51  401.656  3668.71  383.016  215.071   11.753  212.508   11.341 2.562408 16.33252 
1 1 1   -2   -4    7 o   63.173   6.9663  324.078   69.027  231.363   75.805  774.083  167.006   52.807   9.3418   97.183   10.966 -44.37629 14.40538 
1 1 1   -2   -4    8 o  191.166   8.3840  2937.77  255.641  3189.98  506.864  2851.73  296.054  196.427   16.326  187.796   9.9188 8.630692 19.10285 
1 1 1   -2   -4    9 o  274.596   11.721  6086.83  513.346  5986.50  856.991  6142.97  641.088  268.504   20.158  274.548   14.693 -6.044128 24.94430 
1 1 1   -2   -4   10 o  181.511   9.9797  2654.23  287.815  2718.48  424.952  2599.79  391.203  182.640   14.712  178.808   13.824 3.831894 20.18792 
1 1 1   -2   -4   11 o  303.875   15.820  7516.81  764.138  8332.66  1310.96  7096.98  940.414  314.472   26.380  293.363   20.221 21.10938 33.23836 
1 1 1   -2   -4   12 o  153.635   12.569  1920.17  305.304  1920.17  305.304   0.0000   0.0000  153.635   12.569  ?   ?  0.000000 12.56880 
1 1 1   -2   -4   13 o   96.785   6.6308  754.065  101.746  873.100  170.641  688.399  126.740  103.511   10.480   92.128   8.7291 11.38274 13.63916 
1 1 1   -2   -4   14 o  164.260   13.372  2219.33  347.303   0.0000   0.0000  2219.33  347.303  ?   ?   164.260   13.372 0.000000 13.37202 
1 1 1   -2   -4   15 f  233.559   12.551  4494.93  465.859  5179.25  845.292  4196.41  558.299  242.917   22.057  223.593   15.755 19.32339 27.10598 
1 1 1   -2   -4   16 o   28.813   8.1237   69.265   38.944   70.295   57.238   68.377   53.142   30.097   10.104   29.491   9.7308 0.6056519 14.02769 
1 1 1   -2   -4   17 o  111.528   7.2280  1015.55  127.885  1169.01  216.454  933.257  158.508  117.576   11.697  106.012   9.4739 11.56358 15.05265 
1 1 1   -2   -4   18 o  180.091   15.619  2903.83  444.212  2903.83  444.212   0.0000   0.0000  180.091   15.619  ?   ?  0.000000 15.61901 
1 1 1   -2   -4   19 o   43.271   7.3195  157.622   48.716  150.150   66.126  166.490   72.044   41.446   10.096   43.557   10.494 -2.110920 14.56227 
1 1 1   -2   -4   20 o   76.070   6.7263  478.052   80.771  571.580  128.809  417.446  103.689   81.558   10.119   69.825   9.5613 11.73256 13.92175 
1 1 1   -2   -4   21 o   52.539   7.5866  233.206   61.734  281.928   91.308  192.180   83.787   56.556   10.509   46.139   11.441 10.41608 15.53515 
1 1 1   -2   -4   22 o   76.589   7.2827  490.309   87.895  587.351  137.974  424.030  114.027   81.748   10.850   69.423   10.637 12.32494 15.19380 
1 1 1   -2   -4   23 o   25.473   9.7571   44.022   55.454   56.995   72.171   25.323   86.646   28.626   11.087   27.252   11.537 1.374102 16.00080 
1 1 1   -2   -4   24 o   86.339   11.415  697.992  153.345  697.992  153.345   0.0000   0.0000   86.339   11.415  ?   ?  0.000000 11.41513 
1 1 1   -2   -4   25 o   68.645   9.3628  439.057   99.839  545.728  148.707  351.516  134.715   71.464   13.542   55.000   14.960 16.46381 20.17865 
1 1 1   -2   -3    1 o  392.958   14.195 12468.17  889.704 12230.70  1205.92 12751.83  1318.00  386.579   19.622  393.996   21.049 -7.416931 28.77639 
1 1 1   -2   -3    2 o  530.886   19.168 22998.16  1623.11 23497.71  2396.92 22575.09  2205.83  528.746   28.527  519.893   26.691 8.853333 39.06599 
1 1 1   -2   -3    3 o  336.115   12.047  9096.67  645.861  9180.89  924.462  9016.38  902.698  335.536   17.333  332.619   17.072 2.917175 24.32885 
1 1 1   -2   -3    4 o   46.480   5.3465  174.917   38.915  166.328   52.185  185.676   58.407   44.973   7.5420   47.502   7.9927 -2.528992 10.98930 
1 1 1   -2   -3    5 o  112.966   4.8818  1019.78   87.961  1035.62  127.901  1005.57  121.163  113.493   7.1012  111.863   6.8234 1.629845 9.848122 
1 1 1   -2   -3    6 o  193.888   8.5069  3021.01  263.081  2839.61  398.977  3160.55  349.933  186.444   13.508  197.475   11.155 -11.03081 17.51873 
1 1 1   -2   -3    7 o  147.012   6.8349  1733.87  160.270  1699.05  266.821  1753.53  200.462  144.261   11.697  147.353   8.5661 -3.092239 14.49790 
1 1 1   -2   -3    8 f  151.344   12.411  1873.83  296.955   0.0000   0.0000  1873.83  296.955  ?   ?   151.344   12.411 0.000000 12.41068 
1 1 1   -2   -3    9 o  347.225   18.255  9961.84  1007.50 10795.87  1663.75  9478.90  1266.02  351.465   29.964  334.590   23.879 16.87558 38.31567 
1 1 1   -2   -3   10 o  357.886   18.433 10507.00  1048.67 12226.65  1963.10  9820.34  1240.50  374.910   33.171  343.462   22.773 31.44818 40.23558 
1 1 1   -2   -3   11 o   94.155   9.3316  718.153  138.296  718.153  138.296   0.0000   0.0000   94.155   9.3316  ?   ?  0.000000 9.331620 
1 1 1   -2   -3   12 o  369.435   28.540 11649.46  1668.68 11649.46  1668.68   0.0000   0.0000  369.435   28.540  ?   ?  0.000000 28.53973 
1 1 1   -2   -3   13 o  128.512   7.7177  1329.78  157.464  1486.06  261.948  1241.36  197.038  134.935   12.306  123.727   10.072 11.20824 15.90233 
1 1 1   -2   -3   14 o   27.596   8.2072   62.050   38.788   86.009   59.447   44.289   51.184   32.747   10.245   25.994   9.4893 6.753096 13.96457 
1 1 1   -2   -3   15 o  198.230   15.881  3294.04  497.923   0.0000   0.0000  3294.04  497.923  ?   ?   198.230   15.881 0.000000 15.88141 
1 1 1   -2   -3   16 o   90.705   6.5744  666.992   94.470  779.530  157.843  604.179  117.923   96.994   10.363   85.759   8.7432 11.23566 13.55862 
1 1 1   -2   -3   17 o  119.425   7.5271  1165.05  142.646  1468.17  272.233  1050.32  167.478  131.074   13.201  112.615   9.4101 18.45913 16.21166 
1 1 1   -2   -3   18 o   92.492   6.7774  700.343   99.288  838.143  168.117  626.534  123.038   99.369   10.780   86.582   9.0428 12.78742 14.07043 
1 1 1   -2   -3   19 o   32.929   8.3694   93.153   44.052  122.917   63.695   65.865   60.990   37.555   10.317   29.405   10.405 8.150379 14.65259 
1 1 1   -2   -3   20 o   54.317   7.0720  246.226   59.817  296.886   88.559  203.723   81.117   58.634   9.8163   47.979   10.854 10.65540 14.63418 
1 1 1   -2   -3   21 o   84.133   10.286  613.121  135.151   0.0000   0.0000  613.121  135.151  ?   ?    84.133   10.286 0.000000 10.28558 
1 1 1   -2   -3   22 o   60.853   7.7433  312.645   73.455  425.494  115.570  236.160   95.145   69.509   10.773   50.915   11.925 18.59321 16.07050 
1 1 1   -2   -3   23 o   51.837   8.9287  235.828   71.159  327.859  103.364  152.914   98.110   59.880   11.235   40.288   13.218 19.59227 17.34781 
1 1 1   -2   -3   24 o  101.225   11.908  966.588  188.579  966.588  188.579   0.0000   0.0000  101.225   11.908  ?   ?  0.000000 11.90756 
1 1 1   -2   -3   25 o   82.546   9.0444  626.144  117.132  934.070  212.363  491.505  140.423   91.374   15.098   68.021   13.420 23.35302 20.20015 
1 1 1   -2   -2    1 o  430.441   18.051 15072.26  1239.30 14771.16  2049.04 15245.94  1556.19  417.261   31.009  429.881   22.777 -12.61978 38.47564 
1 1 1   -2   -2    2 o  277.424   9.9284  6175.23  439.330  6263.97  639.061  6095.71  604.954  278.112   14.456  274.511   13.861 3.601471 20.02793 
1 1 1   -2   -2    3 o  243.709   8.9786  4760.29  349.018  4715.11  484.126  4809.18  503.622  241.652   12.604  243.965   12.989 -2.312683 18.09909 
1 1 1   -2   -2    4 o  324.317   11.721  8463.84  606.310  8346.87  828.732  8598.55  889.382  320.356   16.272  324.782   17.230 -4.425720 23.69926 
1 1 1   -2   -2    5 o  345.733   14.568  9683.78  803.357  9739.04  1405.14  9656.94  979.173  340.062   26.105  343.442   17.937 -3.380127 31.67333 
1 1 1   -2   -2    6 o  400.895   31.632 14063.90  2006.26 14063.90  2006.26   0.0000   0.0000  400.895   31.632  ?   ?  0.000000 31.63241 
1 1 1   -2   -2    7 o   64.628   5.6970  336.976   58.126  298.350   74.351  397.691   93.216   60.435   7.9024   69.801   8.5515 -9.366360 11.64372 
1 1 1   -2   -2    8 o   78.132   5.9798  491.909   73.956  513.536  108.995  473.457  100.677   79.388   8.7532   76.253   8.4180 3.135277 12.14420 
1 1 1   -2   -2    9 f  187.025   10.109  2828.56  300.442  3468.82  592.656  2607.10  348.549  204.087   18.404  178.938   12.287 25.14928 22.12863 
1 1 1   -2   -2   10 o  133.705   11.295  1450.29  238.620  1450.29  238.620   0.0000   0.0000  133.705   11.295  ?   ?  0.000000 11.29474 
1 1 1   -2   -2   11 o  158.766   8.8772  2027.52  223.903  2457.52  426.646  1864.08  263.035  173.413   15.591  151.869   10.932 21.54376 19.04201 
1 1 1   -2   -2   12 f   98.816   6.6696  784.961  104.507  948.703  184.484  707.585  126.818  108.046   10.852   93.537   8.5965 14.50895 13.84399 
1 1 1   -2   -2   13 o   39.048   9.4764  127.551   58.424   0.0000   0.0000  127.551   58.424  ?   ?    39.048   9.4764 0.000000 9.476442 
1 1 1   -2   -2   14 o  215.751   11.289  3782.91  387.135  5213.40  917.284  3472.89  427.030  246.080   23.662  206.042   13.061 40.03745 27.02741 
1 1 1   -2   -2   15 o  310.698   25.234  8592.80  1239.71   0.0000   0.0000  8592.80  1239.71  ?   ?   310.698   25.234 0.000000 25.23386 
1 1 1   -2   -2   16 o   90.158   6.6375  659.079   94.778  872.287  177.845  574.506  112.010  102.433   11.061   83.685   8.5099 18.74756 13.95558 
1 1 1   -2   -2   17 o  128.745   7.8645  1355.64  160.723  1723.44  314.756  1225.92  186.930  141.509   14.134  121.608   9.7184 19.90129 17.15293 
1 1 1   -2   -2   18 o   65.570   6.4615  352.656   66.700  423.868  104.306  303.390   86.757   70.910   9.4580   59.838   9.3997 11.07141 13.33452 
1 1 1   -2   -2   19 o   70.369   6.9318  408.774   76.792  612.471  138.974  319.242   92.136   84.598   10.527   61.056   9.7918 23.54175 14.37689 
1 1 1   -2   -2   20 f   82.095   6.8451  556.416   88.814  660.109  143.360  491.830  113.141   87.585   10.469   75.939   9.5523 11.64628 14.17240 
1 1 1   -2   -2   21 o   58.703   10.889  304.691   98.201   0.0000   0.0000  304.691   98.201  ?   ?    58.703   10.889 0.000000 10.88877 
1 1 1   -2   -2   22 o   41.741   9.3891  153.087   60.997  192.180   86.297  114.056   86.228   45.969   11.731   36.404   12.400 9.564579 17.06991 
1 1 1   -2   -2   23 o   29.027   10.506   67.034   62.540  123.892   82.063 -11.7389   96.592   36.845   12.089   25.911   11.547 10.93378 16.71759 
1 1 1   -2   -2   24 o   46.437   11.069  204.265   80.829  307.211  111.592   90.643  117.236   55.866   12.798   34.188   13.841 21.67776 18.85143 
1 1 1   -2   -2   25 o   26.541   10.943   46.464   74.922  107.959   99.941 -32.4364  113.205   33.348   13.010   25.175   11.698 8.172848 17.49623 
1 1 1   -2   -1    1 o  156.148   7.0646  1950.49  175.951  2225.02  377.010  1874.05  198.947  165.367   14.438  152.760   8.1950 12.60724 16.60184 
1 1 1   -2   -1    2 f  336.165   12.084  9093.59  647.938  9014.58  895.371  9180.45  938.816  332.872   16.920  335.659   17.597 -2.787537 24.41141 
1 1 1   -2   -1    3 o  388.813   14.015 12202.61  869.172 12164.20  1219.91 12242.21  1238.69  385.382   19.914  386.491   20.164 -1.109070 28.33957 
1 1 1   -2   -1    4 o  380.491   15.954 11729.07  968.223 11568.17  1626.62 11817.35  1204.93  371.218   27.671  379.764   19.962 -8.545685 34.11983 
1 1 1   -2   -1    5 o  315.866   16.539  8131.80  830.339  8161.94  1183.60  8102.59  1165.17  312.842   23.901  311.869   23.598 0.9729309 33.58747 
1 1 1   -2   -1    6 o  152.804   12.419  1899.03  300.067  1899.03  300.067   0.0000   0.0000  152.804   12.419  ?   ?  0.000000 12.41916 
1 1 1   -2   -1    7 o  225.681   12.060  4142.66  432.550  4569.55  729.359  3911.06  537.221  233.323   19.785  217.854   15.563 15.46872 25.17204 
1 1 1   -2   -1    8 o  255.949   13.637  5363.93  554.722  5724.74  886.933  5132.10  710.933  259.463   21.628  247.906   18.105 11.55711 28.20579 
1 1 1   -2   -1    9 f   98.232   9.3340  783.757  144.490   0.0000   0.0000  783.757  144.490  ?   ?    98.232   9.3340 0.000000 9.334016 
1 1 1   -2   -1   10 o  129.167   7.6812  1341.64  157.539  1580.36  281.187  1232.42  190.192  139.280   12.801  123.461   9.7372 15.81920 16.08314 
1 1 1   -2   -1   11 o  217.628   11.593  3822.94  400.958  4297.21  696.162  3587.51  490.481  228.442   19.286  210.022   14.735 18.41997 24.27085 
1 1 1   -2   -1   12 o  128.589   7.7055  1329.45  157.312  1591.74  287.151  1216.97  188.041  139.776   13.030  122.711   9.6861 17.06590 16.23583 
1 1 1   -2   -1   13 o  310.140   24.017  8145.68  1178.79  8145.68  1178.79   0.0000   0.0000  310.140   24.017  ?   ?  0.000000 24.01659 
1 1 1   -2   -1   14 o   52.847   6.4011  227.128   52.856  296.805   85.513  184.050   67.238   60.003   9.2308   46.977   9.3026 13.02549 13.10522 
1 1 1   -2   -1   15 o  133.073   11.503  1455.17  241.749   0.0000   0.0000  1455.17  241.749  ?   ?   133.073   11.503 0.000000 11.50270 
1 1 1   -2   -1   16 o   75.826   6.3389  466.485   75.963  566.377  125.738  409.072   95.325   82.734   9.7131   70.433   8.6682 12.30129 13.01851 
1 1 1   -2   -1   17 o   26.177   8.2429   55.489   38.412   73.092   53.552   36.834   55.129   30.120   9.7594   25.295   9.7191 4.825630 13.77343 
1 1 1   -2   -1   18 o   39.664   7.8573  133.249   47.951  165.190   68.613  102.756   67.040   43.686   10.055   34.897   10.874 8.789040 14.81031 
1 1 1   -2   -1   19 o   29.160   10.283   64.913   59.522   64.913   59.522   0.0000   0.0000   29.160   10.283  ?   ?  0.000000 10.28337 
1 1 1   -2   -1   20 o  109.088   7.6108  987.155  131.595  1335.66  259.572  866.596  152.669  122.190   13.546  101.040   9.5879 21.15031 16.59618 
1 1 1   -2   -1   21 o   41.778   12.233  157.792   86.733   0.0000   0.0000  157.792   86.733  ?   ?    41.778   12.233 0.000000 12.23269 
1 1 1   -2   -1   22 o   37.261   10.057  123.050   61.160  120.641   80.545  126.331   93.989   37.014   11.966   38.042   12.947 -1.027618 17.62981 
1 1 1   -2   -1   23 o   56.956   9.2451  285.712   81.107  362.166  115.196  210.552  114.217   62.406   12.009   46.218   14.159 16.18848 18.56563 
1 1 1   -2   -1   24 o   64.891   9.7161  380.648   97.471  519.145  143.953  263.393  132.454   73.005   12.831   49.474   15.262 23.53175 19.93905 
1 1 1   -2   -1   25 o   70.289   9.6130  462.580  104.948  713.113  182.318  338.428  128.344   80.121   14.812   54.676   14.485 25.44518 20.71768 
1 1 1   -2    0    1 o  168.567   9.2209  2284.73  246.980  2642.88  443.196  2123.41  297.448  180.050   15.586  162.099   11.581 17.95125 19.41755 
1 1 1   -2    0    2 o  256.611   9.7032  5282.10  397.152  4759.77  443.953  7375.05  888.678  243.318   11.439  300.346   18.643 -57.02815 21.87236 
1 1 1   -2    0    3 o  144.999   8.2247  1689.09  189.435  1743.76  282.764  1644.58  255.161  146.703   12.195  142.601   11.311 4.101501 16.63284 
1 1 1   -2    0    4 o  343.069   17.873  9596.97  974.616  9942.28  1480.01  9332.57  1295.06  344.349   27.167  335.154   24.393 9.195374 36.51127 
1 1 1   -2    0    5 o  449.879   23.666 16822.90  1692.21 17193.72  2503.31 16510.85  2296.36  443.658   35.677  437.280   33.171 6.377625 48.71529 
1 1 1   -2    0    6 o  393.147   20.679 12822.55  1292.16 13519.23  2030.73 12348.59  1674.99  392.617   32.726  379.916   27.835 12.70087 42.96247 
1 1 1   -2    0    7 o  201.801   10.953  3303.46  351.218  3550.12  564.540  3147.71  448.605  206.693   17.282  195.745   14.471 10.94810 22.54085 
1 1 1   -2    0    8 o  112.371   7.0760  1017.43  126.178  1122.67  203.744  951.955  160.704  117.244   11.024  108.249   9.4009 8.995415 14.48845 
1 1 1   -2    0   10 o  260.470   13.546  5502.92  560.846  6501.10  1065.04  5119.91  659.731  278.247   24.240  250.152   16.629 28.09431 29.39558 
1 1 1   -2    0   11 o   94.169   6.4596  712.573   96.438  799.772  155.719  658.320  122.828   99.314   9.9646   90.216   8.6416 9.098083 13.18979 
1 1 1   -2    0   12 o  180.389   14.288  2652.63  407.741   0.0000   0.0000  2652.63  407.741  ?   ?   180.389   14.288 0.000000 14.28814 
1 1 1   -2    0   13 o   33.818   9.8354   93.895   56.238   93.895   56.238   0.0000   0.0000   33.818   9.8354  ?   ?  0.000000 9.835434 
1 1 1   -2    0   14 o  195.756   10.524  3110.00  327.376  4003.74  694.041  2854.24  371.275  217.378   20.250  186.830   12.532 30.54863 23.81405 
1 1 1   -2    0   15 o  220.774   17.670  4134.62  617.016   0.0000   0.0000  4134.62  617.016  ?   ?   220.774   17.670 0.000000 17.67002 
1 1 1   -2    0   16 o  131.283   7.9913  1403.45  166.540  1699.05  305.754  1278.76  198.584  141.809   13.688  124.529   10.084 17.27985 17.00146 
1 1 1   -2    0   17 o  143.433   8.5329  1690.90  194.334  2167.30  389.690  1533.21  224.201  157.135   15.761  135.555   10.450 21.57928 18.91033 
1 1 1   -2    0   18 o   93.018   7.0998  710.360  104.541  984.473  199.684  606.861  122.701  107.036   11.898   85.108   9.1844 21.92838 15.03012 
1 1 1   -2    0   19 o   59.745   9.5986  305.260   88.373  305.260   88.373   0.0000   0.0000   59.745   9.5986  ?   ?  0.000000 9.598582 
1 1 1   -2    0   20 f   78.117   7.1242  505.827   87.791  637.265  142.855  426.063  111.285   85.880   10.658   70.242   10.233 15.63795 14.77551 
1 1 1   -2    0   21 o  106.046   11.623  988.537  193.384   0.0000   0.0000  988.537  193.384  ?   ?   106.046   11.623 0.000000 11.62338 
1 1 1   -2    0   22 o   23.392   9.6718   19.064   58.757   13.820   75.439   27.152   93.684   25.326   10.746   28.678   12.061 -3.352364 16.15342 
1 1 1   -2    0   23 o   93.848   8.3626  757.225  123.867  885.294  189.252  661.247  163.834   97.490   12.455   83.986   12.620 13.50403 17.73158 
1 1 1   -2    0   24 o   30.912   11.588   80.447   77.219  100.967   94.572   39.403  133.750   33.793   12.790   31.659   13.869 2.134129 18.86579 
1 1 1   -2    1    1 o  436.790   33.733 16364.52  2331.93 16364.52  2331.93   0.0000   0.0000  436.790   33.733  ?   ?  0.000000 33.73294 
1 1 1   -2    1    2 o  258.975   13.568  5424.10  558.489  5164.62  706.725  5855.62  911.391  251.449   17.735  266.325   21.642 -14.87621 27.98041 
1 1 1   -2    1    3 o  142.210   8.0786  1624.56  182.491  1929.92  335.096  1495.81  217.587  154.064   13.782  136.157   10.091 17.90729 17.08131 
1 1 1   -2    1    4 o  447.730   23.133 16580.63  1646.40 18795.22  2955.42 15584.10  1982.52  460.175   40.684  429.588   29.105 30.58670 50.02311 
1 1 1   -2    1    5 o  188.314   10.198  2858.43  305.177  3248.52  536.009  2671.33  371.219  198.977   17.054  181.443   12.911 17.53398 21.38996 
1 1 1   -2    1    6 o  262.183   13.811  5596.83  575.531  6188.93  978.993  5284.12  711.455  271.054   22.857  253.055   17.739 17.99896 28.93311 
1 1 1   -2    1    7 o   78.983   6.1468  502.817   76.827  605.073  128.953  446.549   95.657   86.108   9.5498   74.073   8.2358 12.03563 12.61064 
1 1 1   -2    1    8 o   71.914   5.9490  417.073   67.625  444.435  100.213  394.196   91.634   73.810   8.6779   69.499   8.4395 4.311447 12.10496 
1 1 1   -2    1    9 o  245.825   18.965  5015.04  737.857   0.0000   0.0000  5015.04  737.857  ?   ?   245.825   18.965 0.000000 18.96487 
1 1 1   -2    1   10 o  329.862   17.273  8891.41  905.612  9218.76  1376.48  8641.57  1202.53  330.754   26.309  321.870   23.588 8.884094 35.33461 
1 1 1   -2    1   11 o  168.342   13.494  2303.06  359.271   0.0000   0.0000  2303.06  359.271  ?   ?   168.342   13.494 0.000000 13.49360 
1 1 1   -2    1   12 o  101.100   6.7516  821.884  108.248  821.884  151.925  821.884  154.275  100.685   9.5755  100.659   9.7304 0.2607727E-01 13.65173 
1 1 1   -2    1   13 o  308.680   23.999  8104.22  1172.30  8104.22  1172.30   0.0000   0.0000  308.680   23.999  ?   ?  0.000000 23.99896 
1 1 1   -2    1   14 o  108.639   7.1437  952.132  123.096  1010.49  185.745  906.430  164.377  111.191   10.602  105.430   9.8904 5.761284 14.49876 
1 1 1   -2    1   15 o  219.505   17.727  4111.05  615.362   0.0000   0.0000  4111.05  615.362  ?   ?   219.505   17.727 0.000000 17.72721 
1 1 1   -2    1   16 o   21.665   8.2544   27.037   39.556   46.752   51.248  -2.0185   62.215   26.158   9.5034   22.462   9.6501 3.696413 13.54401 
1 1 1   -2    1   17 o  186.437   10.649  2905.13  315.343  3216.00  526.744  2731.49  393.687  188.872   17.691  177.848   13.991 11.02356 22.55501 
1 1 1   -2    1   18 o   85.368   7.0046  598.938   94.537  674.335  142.311  539.387  126.475   89.214   10.183   79.684   10.184 9.529655 14.40193 
1 1 1   -2    1   19 o   41.874   9.2578  151.677   60.190  212.422   79.617   70.653   91.952   49.318   10.446   32.689   12.554 16.62922 16.33182 
1 1 1   -2    1   20 o   84.371   7.4958  592.069   99.823  721.161  156.210  502.967  129.778   91.171   10.962   75.923   11.040 15.24797 15.55776 
1 1 1   -2    1   21 o   38.417   14.140  120.315  113.991   0.0000   0.0000  120.315  113.991  ?   ?    38.417   14.140 0.000000 14.14043 
1 1 1   -2    1   22 f   42.844   10.809  165.570   73.861  189.822   91.829  121.128  124.309   45.318   12.362   38.621   14.652 6.696774 19.17033 
1 1 1   -2    1   23 o   45.305   11.391  192.667   82.232  204.617  102.061  170.555  138.831   45.706   13.237   41.907   15.571 3.798851 20.43736 
1 1 1   -2    1   24 o   70.716   12.669  495.976  137.644  495.976  137.644   0.0000   0.0000   70.716   12.669  ?   ?  0.000000 12.66851 
1 1 1   -2    2    1 o  223.208   8.2934  3990.38  295.264  4089.60  438.799  3908.28  399.144  225.071   12.269  220.194   11.404 4.876923 16.75062 
1 1 1   -2    2    2 o  568.811   30.109 27321.08  2721.99 26176.73  3472.81 29143.97  4383.12  545.071   40.229  562.136   49.386 -17.06476 63.69730 
1 1 1   -2    2    3 o  364.466   19.008 10863.94  1101.17 10812.13  1542.26 10917.81  1572.77  359.030   27.132  360.507   27.560 -1.477173 38.67447 
1 1 1   -2    2    4 o  342.830   17.947  9612.49  977.993  9478.90  1342.73  9763.43  1427.32  336.414   25.207  340.619   26.480 -4.204620 36.55894 
1 1 1   -2    2    5 o  364.799   19.086 10972.28  1106.70 11803.92  1804.30 10470.69  1401.25  368.848   30.955  352.175   25.110 16.67249 39.85856 
1 1 1   -2    2    6 o  225.277   17.552  4211.04  625.705  4211.04  625.705   0.0000   0.0000  225.277   17.552  ?   ?  0.000000 17.55202 
1 1 1   -2    2    7 o   62.967   6.0830  320.638   60.332  314.121   82.782  328.022   88.113   61.883   8.6209   63.188   8.9966 -1.305096 12.46029 
1 1 1   -2    2    8 o  147.647   12.209  1779.53  284.939  1779.53  284.939   0.0000   0.0000  147.647   12.209  ?   ?  0.000000 12.20880 
1 1 1   -2    2    9 o  241.742   12.728  4737.68  489.053  4417.53  581.999  5506.87  902.108  232.385   15.796  256.550   22.266 -24.16536 27.29997 
1 1 1   -2    2   10 o  167.485   9.2861  2257.29  247.100  2077.07  288.322  2755.87  479.553  160.277   11.352  183.449   16.568 -23.17288 20.08366 
1 1 1   -2    2   11 o  232.354   12.278  4365.06  453.436  4075.28  542.968  5032.92  824.298  223.637   15.314  246.365   21.183 -22.72830 26.13859 
1 1 1   -2    2   12 o  155.598   8.9098  1951.05  220.206  1847.82  278.452  2123.41  359.789  150.847   11.664  161.122   14.143 -10.27496 18.33207 
1 1 1   -2    2   13 o  301.734   15.974  7498.67  766.061  7147.39  968.074  8087.15  1252.97  291.248   20.980  305.672   25.944 -14.42377 33.36529 
1 1 1   -2    2   14 o  111.767   7.3546  1009.03  130.379  943.826  162.730  1125.93  217.878  107.598   9.5823  116.965   11.842 -9.367584 15.23310 
1 1 1   -2    2   15 o  158.322   13.589  2098.20  339.822   0.0000   0.0000  2098.20  339.822  ?   ?   158.322   13.589 0.000000 13.58858 
1 1 1   -2    2   16 o  107.949   7.4039  950.125  126.711  972.279  178.391  927.567  180.012  108.045   10.483  105.344   10.870 2.701080 15.10130 
1 1 1   -2    2   17 o   57.717   7.4856  276.219   67.289  266.970   82.932  294.041  115.120   56.057   9.6218   57.720   12.836 -1.663212 16.04194 
1 1 1   -2    2   18 o   68.946   7.1824  392.982   77.826  380.132   96.861  416.389  130.725   67.011   9.3142   68.779   12.371 -1.768005 15.48536 
1 1 1   -2    2   19 o   75.584   7.7728  475.798   92.372  516.381  122.229  421.754  141.051   77.690   10.103   68.380   13.412 9.309692 16.79108 
1 1 1   -2    2   20 o   98.257   8.1214  807.818  126.139  951.955  191.137  696.610  167.891  104.216   11.701   88.671   12.193 15.54510 16.89924 
1 1 1   -2    2   21 o   93.485   8.3790  735.708  123.614  828.388  175.168  643.769  174.467   97.055   11.542   84.066   13.466 12.98959 17.73540 
1 1 1   -2    2   22 o   77.084   8.8862  511.468  107.255  530.282  133.771  477.603  179.471   76.900   11.238   68.562   16.591 8.338356 20.03844 
1 1 1   -2    2   23 o   88.358   9.2649  688.010  128.630  731.160  167.490  625.965  200.839   88.172   12.240   76.348   16.936 11.82424 20.89549 
1 1 1   -2    2   24 o   45.764   14.164  231.282  113.972  231.282  113.972   0.0000   0.0000   45.764   14.164  ?   ?  0.000000 14.16422 
1 1 1   -2    3    1 o   35.051   4.0309   99.373   22.125   86.100   30.390  114.345   32.275   32.289   6.1249   37.421   5.5778 -5.132465 8.284108 
1 1 1   -2    3    2 o  211.345   9.1679  3582.08  309.049  3494.97  359.615  3828.14  604.409  208.249   10.864  216.184   17.683 -7.934586 20.75383 
1 1 1   -2    3    3 o  236.868   12.615  4538.70  474.899  4461.43  648.482  4628.08  697.401  233.305   17.555  237.267   18.576 -3.962524 25.55898 
1 1 1   -2    3    4 o  213.706   11.527  3693.80  391.479  3680.19  549.481  3707.83  557.884  211.815   16.392  212.545   16.587 -0.7297821 23.32014 
1 1 1   -2    3    5 o  206.576   16.188  3518.41  529.125  3518.41  529.125   0.0000   0.0000  206.576   16.188  ?   ?  0.000000 16.18828 
1 1 1   -2    3    6 o   71.592   6.3610  414.068   71.880  387.611   96.190  447.525  108.169   68.797   8.9801   73.922   9.3856 -5.125237 12.98965 
1 1 1   -2    3    7 o  165.527   13.493  2247.78  353.137  2247.78  353.137   0.0000   0.0000  165.527   13.493  ?   ?  0.000000 13.49285 
1 1 1   -2    3    8 o  213.816   16.781  3765.55  567.698   0.0000   0.0000  3765.55  567.698  ?   ?   213.816   16.781 0.000000 16.78084 
1 1 1   -2    3    9 o  264.327   13.858  5665.94  582.210  5314.20  704.467  6423.87  1034.12  254.733   17.443  277.282   23.607 -22.54852 29.35214 
1 1 1   -2    3   10 o  505.943   40.539 22843.67  3244.01   0.0000   0.0000 22843.67  3244.01  ?   ?   505.943   40.539 0.000000 40.53939 
1 1 1   -2    3   11 o  258.515   13.334  5420.76  547.954  5003.66  617.011  6977.48  1192.00  247.533   15.709  286.772   26.355 -39.23856 30.68135 
1 1 1   -2    3   12 f  195.765   15.450  3149.34  478.493  3149.34  478.493   0.0000   0.0000  195.765   15.450  ?   ?  0.000000 15.44963 
1 1 1   -2    3   13 o   65.978   7.1110  353.497   73.651  327.941   87.261  416.795  137.332   63.187   8.9051   70.523   12.675 -7.335266 15.49036 
1 1 1   -2    3   14 o  214.992   11.507  3787.30  393.154  3485.90  442.084  4927.24  859.752  205.157   13.587  236.262   23.111 -31.10464 26.80852 
1 1 1   -2    3   15 o   47.807   8.0510  190.281   59.210  161.044   66.688  299.163  128.694   43.542   9.8345   58.612   13.965 -15.07021 17.08005 
1 1 1   -2    3   16 o   89.809   7.1918  659.394  102.157  590.846  117.735  868.222  205.497   84.437   8.8747  100.522   13.130 -16.08476 15.84832 
1 1 1   -2    3   17 o   40.924   9.5947  144.484   61.541  147.712   69.763  133.160  130.668   41.213   10.564   41.364   15.152 -0.1502380 18.47124 
1 1 1   -2    3   18 o  112.200   10.912  1075.52  192.819  1075.52  192.819   0.0000   0.0000  112.200   10.912  ?   ?  0.000000 10.91234 
1 1 1   -2    3   19 o   80.515   8.1540  542.569  103.272  562.637  127.535  504.349  176.002   81.029   10.086   73.354   15.527 7.674866 18.51503 
1 1 1   -2    3   20 o   49.030   10.335  211.863   78.278  197.464   87.538  269.328  174.872   46.782   11.748   52.542   17.660 -5.760475 21.21100 
1 1 1   -2    3   21 o  121.444   9.0428  1250.65  173.909  1267.38  228.342  1227.54  268.364  119.481   12.151  114.622   15.042 4.858711 19.33659 
1 1 1   -2    3   22 o   32.601   12.018   86.558   82.382   97.065   92.654   46.899  180.013   34.258   12.722   36.479   16.032 -2.220665 20.46650 
1 1 1   -2    3   23 o   33.766   12.345  101.285   86.678   92.432   97.688  134.054  187.941   33.377   12.907   39.866   16.940 -6.488453 21.29664 
1 1 1   -2    4    1 o  184.650   6.9961  2729.11  206.051  2705.93  286.148  2754.06  296.952  183.283   9.8239  184.857   10.110 -1.573730 14.09653 
1 1 1   -2    4    2 o  127.752   6.2405  1305.70  127.161  1361.28  165.289  1225.10  199.045  130.068   8.0061  123.005   10.238 7.063164 12.99684 
1 1 1   -2    4    3 o  146.819   12.327  1755.14  286.007  1755.14  286.007   0.0000   0.0000  146.819   12.327  ?   ?  0.000000 12.32724 
1 1 1   -2    4    4 o  227.420   12.294  4207.29  444.286  4167.14  615.850  4250.87  641.571  224.168   17.359  226.134   17.934 -1.966263 24.95984 
1 1 1   -2    4    5 o  293.400   15.671  7101.62  730.724  7036.01  1013.70  7172.59  1054.29  287.220   22.302  289.392   23.031 -2.171448 32.05969 
1 1 1   -2    4    6 o  199.181   10.781  3219.04  341.242  4024.06  692.358  2960.74  392.186  218.377   20.103  190.255   13.002 28.12233 23.94103 
1 1 1   -2    4    7 o  171.615   14.022  2410.37  380.462   0.0000   0.0000  2410.37  380.462  ?   ?   171.615   14.022 0.000000 14.02167 
1 1 1   -2    4    8 o  156.646   9.1508  1976.22  227.641  2141.29  362.723  1868.95  292.394  162.011   14.179  151.742   12.184 10.26907 18.69472 
1 1 1   -2    4    9 o  128.499   11.854  1340.54  240.212   0.0000   0.0000  1340.54  240.212  ?   ?   128.499   11.854 0.000000 11.85363 
1 1 1   -2    4   10 o   86.614   7.3190  604.962  100.166  564.263  125.123  677.587  167.143   83.285   9.5944   90.960   11.798 -7.675110 15.20708 
1 1 1   -2    4   11 o  267.356   13.837  5817.79  588.044  5374.36  663.887  7432.73  1266.94  255.915   16.350  294.141   27.316 -38.22580 31.83527 
1 1 1   -2    4   12 o  275.056   14.129  6193.81  617.789  5714.17  681.484  8405.82  1463.50  263.025   16.325  307.138   30.267 -44.11298 34.38898 
1 1 1   -2    4   13 o  107.921   7.6600  942.123  130.999  849.524  149.952  1240.55  269.198  102.100   9.3103  122.074   14.084 -19.97369 16.88312 
1 1 1   -2    4   14 o   89.879   13.252  682.709  184.282   0.0000   0.0000  682.709  184.282  ?   ?    89.879   13.252 0.000000 13.25219 
1 1 1   -2    4   15 o   59.724   8.0785  295.281   74.982  285.180   86.758  325.095  149.055   58.228   9.6814   60.474   15.409 -2.246895 18.19779 
1 1 1   -2    4   16 o   96.161   7.6941  760.087  117.022  698.724  133.969  957.646  240.379   91.544   9.3044  104.113   14.900 -12.56908 17.56661 
1 1 1   -2    4   17 o   18.912   8.3075  -9.7955   48.282  -7.2311   51.095 -31.1763  147.538   19.720   8.6069   31.828   14.221 -12.10763 16.62253 
1 1 1   -2    4   18 o  106.718   8.2236  947.277  138.902  873.100  157.316  1209.66  295.872  101.540   9.8366  113.914   16.787 -12.37395 19.45682 
1 1 1   -2    4   19 o   38.491   10.819  130.805   69.181  130.152   74.531  134.867  185.955   38.401   11.367   43.488   17.493 -5.087334 20.86186 
1 1 1   -2    4   20 o   98.428   16.959  934.070  256.642   0.0000   0.0000  934.070  256.642  ?   ?    98.428   16.959 0.000000 16.95946 
1 1 1   -2    4   21 o   83.946   9.0339  603.831  119.056  558.410  133.299  782.944  264.707   79.566   10.781   85.633   19.779 -6.066391 22.52648 
1 1 1   -2    4   22 o  102.557   9.4887  923.550  153.457  920.250  188.637  930.006  263.874   99.611   12.123   92.078   18.607 7.533577 22.20776 
1 1 1   -2    4   23 o   64.276   11.018  392.081  108.897  405.658  134.059  365.743  186.716   62.609   13.796   53.519   18.247 9.090477 22.87592 
1 1 1   -2    5    1 o  213.515   7.6615  3657.39  260.922  3682.80  374.608  3633.45  363.636  213.301   11.049  211.934   10.793 1.366409 15.44541 
1 1 1   -2    5    2 o   85.372   9.6873  594.748  129.577   0.0000   0.0000  594.748  129.577  ?   ?    85.372   9.6873 0.000000 9.687320 
1 1 1   -2    5    3 o   70.788   7.2323  406.355   80.512  408.666  113.723  404.032  114.000   70.371   10.449   69.944   10.546 0.4275360 14.84617 
1 1 1   -2    5    4 o  229.982   12.486  4316.06  456.320  4224.86  617.646  4425.66  677.114  225.194   17.329  229.754   18.638 -4.559296 25.44881 
1 1 1   -2    5    5 o  233.916   12.665  4460.29  470.761  4343.55  630.118  4607.75  708.218  228.644   17.409  234.593   19.093 -5.949158 25.83808 
1 1 1   -2    5    7 o  145.444   8.8683  1703.56  204.750  2024.23  366.085  1557.60  246.994  157.333   14.761  138.625   11.268 18.70769 18.57006 
1 1 1   -2    5    8 o  485.210   25.448 19662.23  1962.62 21567.35  3322.04 18640.76  2432.51  488.448   43.082  465.366   32.985 23.08145 54.25892 
1 1 1   -2    5    9 o  279.265   14.834  6338.15  658.396  6637.67  1016.19  6121.45  864.356  282.310   22.761  272.351   20.038 9.958923 30.32454 
1 1 1   -2    5   10 o  171.114   9.9275  2363.49  269.786  2199.82  329.209  2698.16  470.764  164.440   12.649  181.046   16.483 -16.60594 20.77665 
1 1 1   -2    5   11 o  114.176   8.4923  1053.68  153.551  1088.53  213.277  1016.18  221.250  115.371   11.754  111.198   12.702 4.173180 17.30624 
1 1 1   -2    5   12 o  143.889   9.1337  1677.70  208.537  1758.39  304.439  1606.37  286.234  146.091   13.208  139.656   12.999 6.435455 18.53163 
1 1 1   -2    5   13 o  178.826   10.347  2614.04  293.871  2450.21  358.262  2950.98  513.782  171.818   13.173  185.959   17.529 -14.14066 21.92676 
1 1 1   -2    5   14 o   59.320   9.0944  293.362   83.303  290.546   98.777  300.301  155.022   58.491   10.991   58.271   16.130 0.2201805 19.51903 
1 1 1   -2    5   15 o  100.949   7.9793  837.042  127.432  776.604  149.624  996.667  243.162   96.477   9.8619  106.791   14.663 -10.31396 17.67059 
1 1 1   -2    5   16 o   41.043   10.619  146.573   70.049  135.843   76.510  202.179  174.170   39.564   11.462   48.759   17.548 -9.195335 20.95985 
1 1 1   -2    5   17 o   42.657   11.443  160.556   79.473  160.556   79.473   0.0000   0.0000   42.657   11.443  ?   ?  0.000000 11.44345 
1 1 1   -2    5   18 o   67.310   8.9753  384.338   93.958  371.271  103.608  444.842  222.939   65.566   10.242   66.031   19.685 -0.4652023 22.19009 
1 1 1   -2    5   19 o   71.639   8.7983  435.509   98.421  389.480  105.524  743.273  272.864   67.022   10.192   84.277   20.496 -17.25410 22.89055 
1 1 1   -2    5   20 o   65.171   9.7514  367.492   98.250  361.109  108.163  397.610  234.937   63.941   11.002   60.932   20.470 3.008095 23.23950 
1 1 1   -2    5   21 o   28.146   11.476   41.673   81.266   24.283   87.077  159.093  226.264   27.334   11.568   44.254   18.684 -16.91924 21.97547 
1 1 1   -2    5   22 o   89.223   10.787  727.241  150.398  835.704  190.825  549.386  244.358   92.881   13.257   65.147   20.820 27.73411 24.68248 
1 1 1   -2    5   23 o   71.500   14.171  547.679  155.901  547.679  155.901   0.0000   0.0000   71.500   14.171  ?   ?  0.000000 14.17108 
1 1 1   -2    6    2 o   92.888   5.6750  693.556   83.676  688.541  100.159  705.146  152.253   92.384   6.8458   92.803   10.469 -0.4187012 12.50837 
1 1 1   -2    6    3 o   68.677   6.6750  381.757   72.196  384.359   92.112  377.612  116.251   68.583   8.6102   67.427   11.202 1.155853 14.12900 
1 1 1   -2    6    4 o   48.585   13.938  196.895  113.642   0.0000   0.0000  196.895  113.642  ?   ?    48.585   13.938 0.000000 13.93842 
1 1 1   -2    6    5 o  157.310   13.425  2019.35  333.620  2019.35  333.620   0.0000   0.0000  157.310   13.425  ?   ?  0.000000 13.42480 
1 1 1   -2    6    6 f  386.932   20.382 12341.52  1253.50 12251.04  1744.89 12438.01  1801.92  379.239   29.067  381.479   29.852 -2.239960 41.66608 
1 1 1   -2    6    7 o  224.193   12.165  4061.11  433.392  4658.16  771.537  3785.87  523.849  237.409   20.578  215.612   15.332 21.79686 25.66219 
1 1 1   -2    6    8 o  342.751   26.465  9909.76  1435.64   0.0000   0.0000  9909.76  1435.64  ?   ?   342.751   26.465 0.000000 26.46531 
1 1 1   -2    6    9 o   80.840   9.4936  532.417  120.082  587.269  174.933  483.538  165.132   84.128   13.493   76.026   14.138 8.102158 19.54316 
1 1 1   -2    6   10 o   57.016   12.403  273.522  109.587  275.587  149.389  271.116  161.250   57.129   15.842   56.885   16.686 0.2437668 23.00831 
1 1 1   -2    6   11 o  192.680   11.152  3021.96  341.273  3296.48  550.877  2850.99  434.749  198.369   17.593  185.705   14.800 12.66417 22.99059 
1 1 1   -2    6   12 o  135.232   9.3491  1489.29  200.421  1721.00  325.542  1347.86  254.336  143.466   14.422  127.508   12.674 15.95841 19.19899 
1 1 1   -2    6   13 o  162.526   10.020  2170.16  258.472  2136.41  347.393  2212.01  386.851  159.182   13.819  161.071   15.239 -1.889206 20.57184 
1 1 1   -2    6   14 o   40.435   12.143  139.255   84.607  172.181  101.905   66.198  151.792   44.661   13.308   38.409   15.675 6.252743 20.56210 
1 1 1   -2    6   15 o   66.949   9.5999  378.480   99.579  360.052  115.193  432.973  198.088   64.470   11.630   67.738   18.020 -3.267403 21.44679 
1 1 1   -2    6   16 o   60.183   10.034  310.508   92.925  332.900  107.906  246.240  182.807   61.795   11.367   52.010   18.042 9.784771 21.32410 
1 1 1   -2    6   17 o   70.456   9.5643  422.690  104.704  405.252  117.098  492.236  233.847   68.219   11.147   69.614   20.001 -1.395233 22.89758 
1 1 1   -2    6   18 o   36.661   11.633  116.718   76.394  113.080   81.154  145.029  226.393   36.356   12.026   45.930   18.987 -9.573433 22.47550 
1 1 1   -2    6   19 o   40.101   17.729   29.103  223.256   0.0000   0.0000   29.103  223.256  ?   ?    40.101   17.729 0.000000 17.72882 
1 1 1   -2    6   20 o   57.981   11.161  302.303   99.469  287.050  108.147  386.066  253.427   55.714   12.480   58.428   21.148 -2.713886 24.55542 
1 1 1   -2    6   21 o   78.274   10.094  546.692  123.085  533.859  141.180  587.351  251.296   75.673   12.105   68.887   20.982 6.786430 24.22330 
1 1 1   -2    6   22 o   28.281   11.649   50.310   84.807   52.305   98.363   44.533  167.404   29.524   12.384   33.554   15.059 -4.029976 19.49697 
1 1 1   -2    7    1 f   50.931   5.0774  209.527   40.697  172.780   54.618  255.396   61.022   45.768   7.7589   56.008   6.9824 -10.23980 10.43816 
1 1 1   -2    7    2 o  318.322   13.536  8234.24  687.273  8152.05  824.020  8422.08  1245.76  314.939   16.461  314.109   25.074 0.8301086 29.99438 
1 1 1   -2    7    3 o  266.914   11.355  5747.89  483.422  5918.67  633.676  5510.12  747.711  269.385   14.805  258.402   18.259 10.98273 23.50671 
1 1 1   -2    7    4 o  237.501   12.920  4570.05  487.588  4463.05  656.084  4702.06  728.731  233.074   17.782  238.652   19.310 -5.578079 26.25020 
1 1 1   -2    7    5 o  102.363   8.5381  845.678  138.130  868.222  198.047  824.323  192.751  103.086   12.287  100.409   12.292 2.677017 17.37998 
1 1 1   -2    7    6 o  234.841   12.800  4462.38  477.633  4311.03  628.849  4668.73  734.294  229.451   17.310  238.010   19.514 -8.559418 26.08508 
1 1 1   -2    7    7 o  184.600   15.793  2790.02  460.534   0.0000   0.0000  2790.02  460.534  ?   ?   184.600   15.793 0.000000 15.79294 
1 1 1   -2    7    8 o   77.844   14.702  508.333  175.848  508.333  175.848   0.0000   0.0000   77.844   14.702  ?   ?  0.000000 14.70152 
1 1 1   -2    7    9 o  105.804   9.9942  910.539  166.664  1017.80  251.676  826.762  222.423  110.766   14.601   99.708   14.403 11.05784 20.50966 
1 1 1   -2    7   10 o   57.741   14.118  283.940  128.939  382.001  190.604  201.203  175.078   66.566   17.661   51.142   17.661 15.42427 24.97654 
1 1 1   -2    7   11 o  109.820   9.7725  986.257  169.390  1339.73  301.681  823.510  204.704  126.078   15.316   99.210   13.268 26.86781 20.26430 
1 1 1   -2    7   12 o  100.695   9.6857  835.187  153.643  886.107  223.666  789.692  211.418  102.006   14.126   96.170   14.211 5.836136 20.03727 
1 1 1   -2    7   13 o   92.676   9.6224  713.150  140.165  796.602  200.961  634.095  195.595   96.294   13.451   85.023   14.970 11.27113 20.12534 
1 1 1   -2    7   14 o   78.564   10.620  523.654  129.664  496.708  156.573  582.473  231.325   75.123   13.566   78.483   18.738 -3.359474 23.13349 
1 1 1   -2    7   15 o   37.791   12.887  117.848   93.127  155.597  107.522   4.5029  186.314   42.390   13.834   37.252   16.342 5.138050 21.41183 
1 1 1   -2    7   16 o   36.322   13.774   94.220  109.829   94.220  109.829   0.0000   0.0000   36.322   13.774  ?   ?  0.000000 13.77439 
1 1 1   -2    7   17 o   44.222   12.756  176.644   94.944  152.183  103.101  313.145  243.551   41.481   13.547   56.241   20.674 -14.75968 24.71731 
1 1 1   -2    7   18 f   66.048   21.520  475.327  260.216   0.0000   0.0000  475.327  260.216  ?   ?    66.048   21.520 0.000000 21.52018 
1 1 1   -2    7   19 o   77.187   10.833  523.051  129.703  579.872  151.263  365.255  252.074   80.415   12.174   58.110   21.082 22.30473 24.34472 
1 1 1   -2    7   20 o   58.351   12.919  324.308  117.061  396.716  135.643  112.999  231.720   64.102   13.683   41.983   18.326 22.11896 22.87091 
1 1 1   -2    7   21 o   33.963   12.841   99.992   95.266   78.538  105.058  199.252  225.979   32.589   13.135   43.941   18.619 -11.35191 22.78542 
1 1 1   -2    8    1 o  244.469   9.0295  4797.19  352.091  4655.60  467.616  4982.55  535.030  239.881   12.263  247.785   13.589 -7.903717 18.30407 
1 1 1   -2    8    2 o  284.102   12.092  6507.18  547.934  6810.24  734.612  6127.14  822.627  289.061   15.995  272.916   19.016 16.14526 24.84913 
1 1 1   -2    8    3 o  154.084   7.4257  1900.87  182.500  1831.19  207.185  2142.10  385.523  150.886   8.6448  161.912   15.102 -11.02634 17.40160 
1 1 1   -2    8    4 o  329.911   17.323  8890.15  908.393  8890.15  908.393   0.0000   0.0000  329.911   17.323  ?   ?  0.000000 17.32337 
1 1 1   -2    8    5 o  421.470   22.149 14735.60  1483.78 14006.99  1856.75 16023.09  2468.19  405.462   28.899  425.663   36.713 -20.20068 46.72248 
1 1 1   -2    8    6 o  204.267   16.846  3431.43  543.962  3431.43  543.962   0.0000   0.0000  204.267   16.846  ?   ?  0.000000 16.84593 
1 1 1   -2    8    7 o   77.432   12.473  497.395  148.818  493.537  194.178  502.886  231.671   76.235   16.452   76.543   19.051 -0.3078613 25.17150 
1 1 1   -2    8    8 o  192.157   11.589  3003.17  353.549  2985.12  486.649  3023.33  514.500  189.825   16.229  190.658   17.100 -0.8330536 23.57539 
1 1 1   -2    8    9 o  214.801   12.395  3775.73  422.859  4346.80  742.268  3501.34  514.513  225.458   20.878  205.174   15.845 20.28444 26.20956 
1 1 1   -2    8   10 f  172.368   16.393  2512.80  445.264   0.0000   0.0000  2512.80  445.264  ?   ?   172.368   16.393 0.000000 16.39294 
1 1 1   -2    8   11 o   99.156   11.405  820.341  177.092  1261.69  311.770  610.113  215.174  120.577   16.655   83.190   16.795 37.38718 23.65319 
1 1 1   -2    8   12 o  189.389   11.583  2999.79  348.228  3856.60  697.409  2715.23  401.916  203.513   21.825  178.032   14.274 25.48128 26.07843 
1 1 1   -2    8   13 o   92.549   11.512  730.237  166.270  915.373  248.400  579.953  223.801  101.016   15.946   78.686   18.195 22.32957 24.19365 
1 1 1   -2    8   14 o  115.077   10.399  1119.86  188.814  1411.27  302.195  933.257  241.827  125.251   15.454  101.659   15.396 23.59230 21.81441 
1 1 1   -2    8   15 o   53.540   16.710  268.677  158.255  268.677  158.255   0.0000   0.0000   53.540   16.710  ?   ?  0.000000 16.71032 
1 1 1   -2    8   16 o   46.603   14.484  198.812  119.031  239.493  136.325   68.295  244.182   50.582   15.464   43.485   18.900 7.096745 24.41997 
1 1 1   -2    8   17 o   34.341   13.594   74.682  110.498   95.683  122.261 -18.9741  258.189   36.922   14.394   40.591   18.414 -3.669586 23.37199 
1 1 1   -2    8   18 o   81.329   10.858  578.111  137.335  541.663  154.669  713.926  298.565   77.278   13.010   79.663   22.504 -2.385010 25.99449 
1 1 1   -2    8   19 o   60.805   13.272  351.137  125.105  327.534  141.023  438.338  271.064   57.259   15.191   59.798   21.836 -2.538895 26.60048 
1 1 1   -2    8   20 o   35.614   13.761  107.631  110.971  105.764  124.463  114.869  245.064   36.071   14.380   41.431   18.433 -5.359699 23.37843 
1 1 1   -2    8   21 o   32.710   13.421   88.367  112.018   88.367  112.018   0.0000   0.0000   32.710   13.421  ?   ?  0.000000 13.42085 
1 1 1   -2    9    1 o  158.393   14.052  2045.36  351.329  2045.36  351.329   0.0000   0.0000  158.393   14.052  ?   ?  0.000000 14.05223 
1 1 1   -2    9    2 o  247.600   19.577  5060.56  766.838  5060.56  766.838   0.0000   0.0000  247.600   19.577  ?   ?  0.000000 19.57687 
1 1 1   -2    9    3 o  147.799   14.325  1786.85  333.453  1786.85  333.453   0.0000   0.0000  147.799   14.325  ?   ?  0.000000 14.32454 
1 1 1   -2    9    4 o  343.865   18.147  9733.63  991.783  9733.63  991.783   0.0000   0.0000  343.865   18.147  ?   ?  0.000000 18.14692 
1 1 1   -2    9    5 o   67.895   14.530  389.175  152.597  353.305  206.505  432.323  226.486   64.699   18.856   71.109   19.421 -6.410568 27.06843 
1 1 1   -2    9    6 o  114.820   16.344  1103.16  290.874   0.0000   0.0000  1103.16  290.874  ?   ?   114.820   16.344 0.000000 16.34390 
1 1 1   -2    9    7 o  191.170   11.507  2977.57  349.240  2744.49  418.924  3508.66  632.359  182.363   14.523  203.595   19.720 -21.23204 24.49061 
1 1 1   -2    9    8 o  150.543   10.892  1852.16  259.783  1777.09  341.037  1955.94  400.974  145.943   14.858  152.281   16.787 -6.337280 22.41799 
1 1 1   -2    9    9 o   43.561   18.725   15.356  234.478   0.0000   0.0000   15.356  234.478  ?   ?    43.561   18.725 0.000000 18.72524 
1 1 1   -2    9   10 o  166.871   11.307  2309.97  299.180  2503.86  461.815  2169.74  392.737  169.515   17.324  158.911   15.700 10.60400 23.37944 
1 1 1   -2    9   11 o   61.188   15.707  336.223  154.073  334.851  204.584  338.021  234.189   60.561   19.016   60.984   20.438 -0.4227409 27.91572 
1 1 1   -2    9   12 o  157.721   11.779  2111.75  294.175  2454.27  478.125  1903.10  373.167  162.955   18.736  145.738   16.334 17.21701 24.85670 
1 1 1   -2    9   13 o   47.960   16.192  203.691  146.999  202.423  188.205  205.674  235.403   49.020   18.146   50.911   19.938 -1.890808 26.95947 
1 1 1   -2    9   14 o   44.187   17.826  129.339  193.697  129.339  193.697   0.0000   0.0000   44.187   17.826  ?   ?  0.000000 17.82581 
1 1 1   -2    9   15 o   66.491   15.289  414.574  158.756  444.598  197.177  359.239  267.683   67.071   18.039   59.293   21.692 7.778179 28.21263 
1 1 1   -2    9   16 o   41.721   15.672  142.157  141.387  127.713  165.344  181.449  272.710   41.840   16.607   49.370   20.659 -7.529194 26.50663 
1 1 1   -2    9   17 o   36.310   14.475   85.803  126.105   82.432  143.166   97.472  266.365   37.290   15.221   45.186   19.689 -7.895844 24.88638 
1 1 1   -2    9   18 o   71.195   13.687  479.092  149.782  528.168  180.984  372.409  266.841   72.765   16.027   56.600   21.469 16.16549 26.79129 
1 1 1   -2    9   19 o   33.925   13.887   78.383  119.592   59.719  141.866  124.217  222.320   34.173   14.624   41.398   18.013 -7.225052 23.20209 
1 1 1   -2    9   20 o   38.168   14.870  148.118  130.425  148.118  130.425   0.0000   0.0000   38.168   14.870  ?   ?  0.000000 14.87026 
1 1 1   -2   10    1 o  279.527   10.144  6292.65  452.295  6062.96  580.857  6646.40  720.861  273.417   13.319  284.840   15.930 -11.42365 20.76485 
1 1 1   -2   10    3 o   38.221   9.6158  122.249   58.570   97.971   60.870  425.413  215.099   34.615   10.278   70.445   18.795 -35.82956 21.42218 
1 1 1   -2   10    4 o  108.552   8.5190  953.748  146.316  1027.36  182.850  822.697  243.967  112.316   10.322   98.889   16.015 13.42728 19.05339 
1 1 1   -2   10    5 o  341.804   28.036 10381.27  1515.02   0.0000   0.0000 10381.27  1515.02  ?   ?   341.804   28.036 0.000000 28.03590 
1 1 1   -2   10    6 o  108.988   17.077  1012.11  287.108   0.0000   0.0000  1012.11  287.108  ?   ?   108.988   17.077 0.000000 17.07669 
1 1 1   -2   10    7 o  145.468   16.630  1799.85  378.926   0.0000   0.0000  1799.85  378.926  ?   ?   145.468   16.630 0.000000 16.63010 
1 1 1   -2   10    8 o  103.222   12.160  892.216  196.370  939.761  270.157  838.956  285.932  103.807   16.898   96.809   19.195 6.997322 25.57334 
1 1 1   -2   10    9 o   79.301   14.363  547.200  174.980  451.345  221.617  705.878  285.136   70.026   19.246   86.862   20.846 -16.83549 28.37212 
1 1 1   -2   10   10 o  141.218   11.672  1682.72  260.540  1759.21  363.933  1602.31  373.158  140.692   16.533  132.936   18.067 7.756561 24.48969 
1 1 1   -2   10   11 o   60.376   18.125  343.210  188.513  259.816  235.445  492.155  314.656   54.654   20.284   69.457   23.688 -14.80373 31.18563 
1 1 1   -2   10   12 o  101.004   17.301  951.955  268.706  951.955  268.706   0.0000   0.0000  101.004   17.301  ?   ?  0.000000 17.30149 
1 1 1   -2   10   13 o   65.750   17.893  419.625  192.665  427.039  251.398  409.072  299.918   64.610   21.157   63.007   22.975 1.603054 31.23272 
1 1 1   -2   10   14 o   40.440   16.726   91.516  175.817   80.839  213.686  113.893  309.341   42.243   18.009   48.499   21.172 -6.255646 27.79566 
1 1 1   -2   10   15 o   49.188   21.426  140.314  315.232   0.0000   0.0000  140.314  315.232  ?   ?    49.188   21.426 0.000000 21.42592 
1 1 1   -2   10   16 o   40.835   16.454  115.404  164.812  142.346  193.409   43.964  314.941   43.940   17.782   45.529   20.524 -1.589500 27.15606 
1 1 1   -2   10   17 o  126.571   12.749  1462.80  253.868  1778.72  378.304  1203.97  342.420  131.010   18.628  103.774   21.398 27.23600 28.37081 
1 1 1   -2   10   18 o   41.944   15.094  171.722  128.855  160.393  164.305  189.822  207.678   41.700   16.554   44.434   18.257 -2.733700 24.64495 
1 1 1   -2   10   19 o   27.371   12.151   8.8817  105.954   54.914  133.195 -70.4414  174.846   32.244   13.986   29.751   14.050 2.493748 19.82487 
1 1 1   -2   11    1 o  198.570   11.454  3209.78  361.230  3873.67  656.026  2920.90  432.742  214.319   19.401  188.227   14.526 26.09229 24.23666 
1 1 1   -2   11    2 o  119.188   10.306  1158.28  193.998  2199.01  436.119  901.553  216.608  161.892   17.151  104.225   13.336 57.66708 21.72507 
1 1 1   -2   11    3 o  105.814   12.012  923.907  199.149  2718.48  559.617  663.686  213.099  178.217   20.034   88.363   15.695 89.85374 25.44965 
1 1 1   -2   11    4 o  219.906   11.944  3964.68  417.377  3666.37  471.914  5036.18  894.381  210.293   14.152  238.783   23.800 -28.48969 27.68954 
1 1 1   -2   11    5 o  201.437   9.9363  3303.07  319.249  3390.23  410.494  3169.66  507.863  202.379   12.782  193.237   16.640 9.141953 20.98258 
1 1 1   -2   11    6 o   75.988   15.992  505.986  187.696  491.911  265.166  520.120  265.719   73.294   21.368   75.296   21.216 -2.001984 30.11224 
1 1 1   -2   11    7 o   43.271   16.900  115.059  168.774  103.975  223.036  129.908  258.162   46.378   18.973   49.943   20.419 -3.565418 27.87298 
1 1 1   -2   11    8 o   50.898   17.411  220.989  169.990  258.922  217.101  160.881  273.287   55.068   19.616   51.685   21.056 3.383137 28.77744 
1 1 1   -2   11    9 o   97.621   14.231  837.560  215.077  798.959  276.521  896.675  342.199   91.765   19.494   94.507   22.934 -2.741516 30.09944 
1 1 1   -2   11   10 o   89.954   14.958  727.515  207.081  603.284  249.645  1001.54  370.774   78.393   19.924   97.820   23.955 -19.42685 31.15743 
1 1 1   -2   11   11 o   58.020   20.314  325.014  231.993  325.014  231.993   0.0000   0.0000   58.020   20.314  ?   ?  0.000000 20.31369 
1 1 1   -2   11   12 o   51.928   19.424  242.833  216.738  145.435  269.758  420.210  364.040   48.532   20.441   63.294   24.792 -14.76227 32.13235 
1 1 1   -2   11   13 o   50.073   18.919  225.722  206.703  313.633  256.424   62.605  349.290   56.286   21.113   48.295   21.707 7.990803 30.28129 
1 1 1   -2   11   14 o   61.315   24.295  416.064  353.289   0.0000   0.0000  416.064  353.289  ?   ?    61.315   24.295 0.000000 24.29522 
1 1 1   -2   11   15 o   50.199   18.705  238.344  200.610  312.007  243.967   84.546  352.519   55.307   20.623   48.279   21.744 7.028717 29.96838 
1 1 1   -2   11   16 f   45.255   17.748  187.978  186.742  251.362  241.929   94.545  293.729   49.942   20.001   44.578   19.981 5.363480 28.27155 
1 1 1   -2   11   17 o   80.939   13.162  625.263  164.084  826.762  266.770  502.642  208.105   84.380   20.107   66.285   18.811 18.09511 27.53409 
1 1 1   -2   11   18 o   35.471   15.419   83.327  162.557   83.327  162.557   0.0000   0.0000   35.471   15.419  ?   ?  0.000000 15.41861 
1 1 1   -2   12    1 o  137.056   9.5116  1532.23  206.645  1532.23  206.645   0.0000   0.0000  137.056   9.5116  ?   ?  0.000000 9.511636 
1 1 1   -2   12    2 o  145.182   7.8711  1708.82  181.589  1617.10  198.439  2181.12  450.303  140.909   8.8745  158.922   18.087 -18.01343 20.14663 
1 1 1   -2   12    3 o  119.738   8.7588  1171.04  166.118  1265.72  207.931  1003.98  276.198  123.835   10.630  107.565   16.635 16.26954 19.74165 
1 1 1   -2   12    4 o  104.734   12.794  926.665  209.279  856.841  293.280  999.106  298.726   97.195   19.594  105.890   18.352 -8.694656 26.84654 
1 1 1   -2   12    5 o   26.217   9.9247   41.910   56.955   41.982   58.618   40.696  240.795   26.445   10.055   44.362   19.020 -17.91664 21.51414 
1 1 1   -2   12    6 o  122.835   9.3370  1248.42  181.564  1432.03  232.163  959.271  291.339  130.567   11.258  102.332   18.532 28.23524 21.68323 
1 1 1   -2   12    7 o  122.944   12.929  1301.55  249.731  1197.46  314.645  1478.74  410.526  114.255   17.849  123.652   21.601 -9.397369 28.02151 
1 1 1   -2   12    8 o   48.724   18.596  188.407  200.974  163.483  241.296  244.858  363.144   49.048   19.857   57.385   23.911 -8.337406 31.08177 
1 1 1   -2   12    9 o   43.996   18.746   81.107  231.322   81.107  231.322   0.0000   0.0000   43.996   18.746  ?   ?  0.000000 18.74643 
1 1 1   -2   12   10 o   50.135   18.910  217.216  206.282  297.618  259.078   77.961  340.958   56.253   21.198   49.304   21.848 6.949734 30.44136 
1 1 1   -2   12   11 o   62.604   20.233  402.223  230.285  509.633  290.467  220.470  377.845   68.343   22.760   54.846   23.673 13.49691 32.83943 
1 1 1   -2   12   12 o   41.361   18.247   37.364  235.283  156.085  290.555 -188.7651  400.999   48.998   20.947   44.047   20.941 4.951546 29.61940 
1 1 1   -2   12   13 o   68.499   20.672  502.822  244.750  554.833  303.798  406.634  413.141   69.469   23.278   60.862   25.444 8.607311 34.48586 
1 1 1   -2   12   14 o   82.590   19.314  706.197  249.893  707.341  304.650  703.845  436.882   78.431   22.915   71.678   27.403 6.753120 35.72143 
1 1 1   -2   12   15 o   51.479   18.327  282.064  189.491  468.092  284.193  133.160  254.260   61.178   22.356   44.227   19.254 16.95020 29.50450 
1 1 1   -2   12   16 o   46.728   15.901  228.338  141.773  244.858  238.676  219.332  176.233   47.464   19.546   45.697   17.420 1.767250 26.18197 
1 1 1   -2   12   17 o   42.330   17.119  200.228  179.125  200.228  179.125   0.0000   0.0000   42.330   17.119  ?   ?  0.000000 17.11919 
1 1 1   -2   13    1 o   38.746   9.8428  128.105   60.949  130.680   63.452   97.390  219.153   39.116   10.100   45.607   18.749 -6.491539 21.29659 
1 1 1   -2   13    2 o   78.151   8.2727  503.697  101.555  552.847  113.035  297.943  231.274   81.740   8.8091   58.256   20.289 23.48349 22.11847 
1 1 1   -2   13    3 o   71.411   21.210  490.204  259.168   0.0000   0.0000  490.204  259.168  ?   ?    71.411   21.210 0.000000 21.20958 
1 1 1   -2   13    4 o  135.496   8.9602  1518.43  192.553  1497.99  223.193  1577.92  380.781  133.662   10.555  130.717   18.805 2.945419 21.56424 
1 1 1   -2   13    5 o   42.747   19.425 -62.7754  288.913 -62.7754  288.913   0.0000   0.0000   42.747   19.425  ?   ?  0.000000 19.42502 
1 1 1   -2   13    6 o   79.477   10.493  538.480  129.760  538.480  129.760   0.0000   0.0000   79.477   10.493  ?   ?  0.000000 10.49264 
1 1 1   -2   13    7 o   81.804   8.8387  561.272  113.493  552.000  120.778  631.250  331.802   80.790   9.5580   75.952   24.260 4.837173 26.07479 
1 1 1   -2   13    8 o   58.862   19.764  341.355  219.014  421.592  280.839  216.812  349.888   63.732   22.348   54.599   23.153 9.132374 32.17915 
1 1 1   -2   13    9 o   49.626   19.608  203.049  229.529   99.585  278.764  420.860  404.466   46.742   20.254   63.018   25.638 -16.27551 32.67339 
1 1 1   -2   13   10 o   43.516   18.690   88.170  233.246  -8.3652  285.439  282.172  404.643   42.737   19.377   56.997   24.550 -14.25945 31.27614 
1 1 1   -2   13   11 o   45.468   21.417 -110.3975  401.504   0.0000   0.0000 -110.3975  401.504  ?   ?    45.468   21.417 0.000000 21.41716 
1 1 1   -2   13   12 o   54.672   20.349  300.976  237.310  285.180  290.018  332.981  412.819   54.344   21.851   57.972   24.881 -3.628071 33.11379 
1 1 1   -2   13   13 o   54.973   20.777  321.792  249.342  428.583  308.617  121.047  423.131   60.418   23.047   50.482   23.155 9.935776 32.66984 
1 1 1   -2   13   14 o   56.685   17.102  343.155  167.536  443.622  281.999  288.350  208.277   58.918   22.133   51.127   19.057 7.790958 29.20661 
1 1 1   -2   13   15 o   30.369   13.464   12.691  129.636  119.340  256.636 -23.8436  150.208   41.888   18.733   30.359   13.877 11.52873 23.31292 
1 1 1   -2   13   16 o   34.761   15.178   83.652  159.049   83.652  159.049   0.0000   0.0000   34.761   15.178  ?   ?  0.000000 15.17814 
1 1 1   -2   14    1 o   73.749   9.5554  458.505  109.759  533.482  120.867  105.926  262.104   79.555   9.7279   47.423   20.070 32.13222 22.30373 
1 1 1   -2   14    2 o   88.696   8.4661  654.312  118.317  607.268  125.757  1016.99  349.173   85.001   9.4347  100.195   22.410 -15.19315 24.31518 
1 1 1   -2   14    3 o   54.387   9.4946  252.829   79.367  252.471   82.272  257.621  301.348   54.207   9.8794   55.633   22.308 -1.426155 24.39746 
1 1 1   -2   14    4 o  100.599   8.4145  842.665  133.778  834.249  145.334  889.359  342.335   99.662   9.2480   91.512   23.371 8.150230 25.13392 
1 1 1   -2   14    5 o   60.528   9.7113  313.823   90.586  334.135   94.729   96.740  309.689   62.440   9.8372   48.497   21.177 13.94329 23.35073 
1 1 1   -2   14    6 o   82.536   11.538  593.225  147.736  690.500  165.497  211.609  327.795   88.856   11.983   53.438   22.521 35.41836 25.51061 
1 1 1   -2   14    7 o  102.054   10.804  897.162  173.184  934.879  192.958  740.915  392.733  103.390   11.919   77.977   26.465 25.41278 29.02510 
1 1 1   -2   14    8 f   98.394   10.221  831.136  158.068  850.337  170.728  715.877  418.288   98.994   10.999   74.694   27.148 24.29974 29.29177 
1 1 1   -2   14    9 o   59.879   21.237  383.561  254.219  417.608  314.660  319.568  431.392   61.237   23.293   57.861   25.134 3.376534 34.26799 
1 1 1   -2   14   10 o   40.775   18.316   10.280  248.246 -86.4970  305.487  198.439  425.961   41.084   19.133   53.891   24.115 -12.80672 30.78325 
1 1 1   -2   14   11 o   45.509   19.401  133.203  248.006   73.124  297.423  270.303  449.295   45.269   20.211   55.743   24.868 -10.47318 32.04526 
1 1 1   -2   14   12 o   34.937   16.105 -46.8712  208.262 -55.0443  294.436 -38.6879  294.618   39.857   18.636   40.320   18.782 -0.4636192 26.45815 
1 1 1   -2   14   13 o   32.217   13.889   39.839  129.742 -66.2223  269.041   71.978  148.101   37.179   17.519   35.437   15.047 1.741867 23.09382 
1 1 1   -2   14   14 o   38.243   17.735   29.867  258.174   29.867  258.174   0.0000   0.0000   38.243   17.735  ?   ?  0.000000 17.73512 
1 1 1   -2   14   15 o   27.594   12.009   30.113   98.852   31.542  139.527   28.672  140.070   30.682   13.760   30.573   13.744 0.1087971 19.44823 
1 1 1   -2   15    1 o   52.526   9.6105  237.885   77.550  232.339   80.372  312.739  295.257   51.706   10.108   57.274   22.357 -5.568504 24.53580 
1 1 1   -2   15    2 o   41.210   10.704  149.755   70.987  143.186   73.125  257.215  295.760   40.271   11.050   54.399   21.998 -14.12854 24.61789 
1 1 1   -2   15    3 o   30.271   10.786   70.220   65.646   63.397   66.949  240.387  334.332   29.546   10.843   54.477   22.840 -24.93032 25.28330 
1 1 1   -2   15    4 o   61.523   10.536  329.716   99.674  363.141  104.092 -39.2001  345.814   64.673   10.447   45.191   20.803 19.48201 23.27896 
1 1 1   -2   15    5 o   58.382   10.909  300.229   97.854  304.772  101.247  235.835  381.174   58.680   11.227   54.683   23.690 3.996807 26.21544 
1 1 1   -2   15    6 o   44.801   11.600  180.838   83.549  189.795   85.667   6.4190  378.037   45.869   11.678   47.274   21.758 -1.405098 24.69413 
1 1 1   -2   15    7 o   84.015   11.144  619.391  145.649  695.684  157.006  148.525  390.051   88.975   11.319   51.364   23.023 37.61139 25.65561 
1 1 1   -2   15    8 o   29.086   11.364   52.570   76.333   43.876   77.583  315.991  427.053   28.361   11.338   57.212   24.929 -28.85099 27.38628 
1 1 1   -2   15    9 o   74.595   28.437  811.641  469.649   0.0000   0.0000  811.641  469.649  ?   ?    74.595   28.437 0.000000 28.43718 
1 1 1   -2   15   10 o   45.017   19.073  153.889  237.104  179.010  306.836  116.657  373.554   48.170   21.056   47.993   21.917 0.1765404 30.39231 
1 1 1   -2   15   11 o   31.080   13.884   1.1059  140.573   2.5079  260.725   0.5313  166.911   38.934   17.973   33.194   14.955 5.739597 23.38108 
1 1 1   -2   15   12 o   38.460   17.840   16.259  261.427   16.259  261.427   0.0000   0.0000   38.460   17.840  ?   ?  0.000000 17.83957 
1 1 1   -2   15   13 o   29.929   12.900   44.120  111.858  -3.5176  196.369   67.003  136.097   33.153   15.406   32.913   14.207 0.2405434 20.95706 
1 1 1   -2   16    1 o   56.639   21.349  331.679  262.827  155.028  377.463  497.927  366.181   51.439   22.881   64.679   24.995 -13.24044 33.88659 
1 1 1   -2   16    2 o   35.040   11.231  106.281   71.069   97.426   72.457  330.786  364.833   33.946   11.368   57.208   23.913 -23.26257 26.47790 
1 1 1   -2   16    3 o   79.700   9.5459  545.222  118.936  557.075  125.661  443.297  368.502   80.283   10.032   61.688   24.692 18.59500 26.65228 
1 1 1   -2   16    4 o   59.330   10.250  308.639   93.490  311.645   96.261  258.678  392.478   59.481   10.532   54.521   23.824 4.959602 26.04769 
1 1 1   -2   16    5 o   25.105   10.413   22.016   68.414   21.496   69.458   38.907  396.031   25.202   10.476   48.121   22.192 -22.91966 24.54039 
1 1 1   -2   16    6 o   64.956   10.615  371.238  106.182  377.548  109.801  280.221  417.039   65.347   10.920   55.459   24.387 9.887772 26.72018 
1 1 1   -2   16    7 o   66.112   11.536  392.081  117.227  417.107  121.854   81.197  429.480   68.178   11.622   49.666   22.977 18.51128 25.74891 
1 1 1   -2   16    8 o   77.940   11.838  552.255  142.531  644.886  157.850  143.322  331.660   84.067   12.122   47.160   21.178 36.90728 24.40230 
1 1 1   -2   16    9 o   35.703   14.887   82.721  140.881  179.498  235.958   29.111  175.619   44.663   18.980   35.026   15.592 9.637054 24.56323 
1 1 1   -2   16   10 o   25.786   10.958   22.054   78.654   22.054   78.654   0.0000   0.0000   25.786   10.958  ?   ?  0.000000 10.95801 
1 1 1   -2   16   11 o   26.419   12.124 -28.4395  116.211 -68.8237  223.295 -13.4379  136.095   32.950   15.654   28.960   13.226 3.989191 20.49345 
1 1 1   -2   16   12 f   22.833   10.668 -46.6209   96.173 -109.3407  139.254   10.576  132.982   24.857   11.957   29.025   13.186 -4.168659 17.79955 
1 1 1   -2   17    1 o   41.369   11.258  154.932   76.274  158.136   77.834   77.425  382.824   41.756   11.377   48.193   22.075 -6.437332 24.83441 
1 1 1   -2   17    2 o   72.812   9.8890  460.559  111.876  448.686  116.117  614.259  417.796   71.498   10.494   67.161   26.481 4.337059 28.48450 
1 1 1   -2   17    3 o   39.883   11.849  144.208   80.882  137.258   82.480  318.348  412.872   39.004   12.046   55.940   24.440 -16.93626 27.24682 
1 1 1   -2   17    4 o   68.430   10.118  410.416  107.108  399.555  110.180  597.106  456.789   67.200   10.633   64.757   26.887 2.443306 28.91281 
1 1 1   -2   17    5 o   72.519   10.504  466.487  117.959  473.558  123.714  395.740  391.300   72.729   11.009   56.661   24.268 16.06774 26.64856 
1 1 1   -2   17    6 o   37.006   16.126   63.083  178.732 -27.0385  254.972  150.150  250.616   37.842   17.575   44.040   19.144 -6.198147 25.98820 
1 1 1   -2   17    7 o   39.714   12.444  150.806   87.670  150.806   87.670   0.0000   0.0000   39.714   12.444  ?   ?  0.000000 12.44440 
1 1 1   -2   17    8 o   22.042   9.7020  -2.9705   66.150   6.7204   76.753 -30.9568  130.432   24.267   10.571   28.061   12.865 -3.794537 16.65125 
1 1 1   -2   17    9 o   28.932   10.969   68.368   69.635   77.147   81.739   45.135  132.978   30.581   11.812   31.570   13.829 -0.9894981 18.18676 
1 1 1   -2   17   10 o   25.087   10.415   36.035   68.537   56.849   79.819 -22.3803  133.719   27.963   11.384   27.530   12.766 0.4326897 17.10452 
1 1 1   -2   18    1 o   49.134   11.587  224.029   89.332  224.029   89.332   0.0000   0.0000   49.134   11.587  ?   ?  0.000000 11.58704 
1 1 1   -2   18    2 o   46.964   11.811  207.773   88.384  207.773   88.384   0.0000   0.0000   46.964   11.811  ?   ?  0.000000 11.81053 
1 1 1   -2   18    3 o   24.199   10.183   19.648   66.856   16.171   70.125   54.353  221.550   24.326   10.342   38.390   17.269 -14.06417 20.12882 
1 1 1   -2   18    4 o   37.925   11.427  135.728   74.835  192.135   84.824 -62.3445  158.952   44.818   11.730   29.500   13.759 15.31849 18.08046 
1 1 1   -2   18    5 o   49.153   10.583  225.345   80.514  238.008   94.455  191.692  153.981   49.508   12.070   42.740   16.285 6.768631 20.27087 
1 1 1   -2   18    6 o   34.698   11.860  114.096   78.879  217.343   92.555 -159.9057  150.777   46.784   12.256   25.058   12.148 21.72599 17.25675 
1 1 1   -2   18    7 o   39.543   11.707  157.946   79.056  287.503   96.102 -113.2428  139.039   53.918   11.524   24.847   11.951 29.07108 16.60206 
1 1 1   -2   18    8 o   30.947   13.758   50.939  136.259   0.0000   0.0000   50.939  136.259  ?   ?    30.947   13.758 0.000000 13.75771 
1 1 1   -2   19    1 o   38.054   10.862  138.251   69.181  145.459   73.549   82.920  203.776   38.849   11.233   37.364   16.702 1.485207 20.12832 
1 1 1   -2   19    2 o   36.737   11.008  129.777   69.585  146.486   75.294   31.957  182.181   38.767   11.411   33.966   15.431 4.800629 19.19183 
1 1 1   -2   19    3 o   25.960   10.383   45.850   65.096   54.329   71.523   4.9321  157.116   27.387   10.906   30.853   14.136 -3.465874 17.85413 
1 1 1   -2   19    4 o   36.329   11.917  135.060   79.745  192.911   97.839   20.567  137.641   42.218   13.133   29.687   13.458 12.53100 18.80417 
1 1 1   -2   19    5 o   45.010   12.945  220.879   97.911  500.366  146.149  -6.6995  131.881   67.404   14.049   27.710   12.789 39.69366 18.99829 
1 1 1   -1  -20    1 o   33.512   11.202  111.517   70.355   24.657  129.173  148.152   83.890   29.216   13.160   37.650   12.217 -8.434139 17.95620 
1 1 1   -1  -20    2 o   24.596   10.219   34.101   66.046 -36.4523  138.746   54.772   75.101   27.250   12.758   27.352   11.077 -0.1017818 16.89524 
1 1 1   -1  -20    3 o   42.799   11.028  182.866   75.753   77.620  151.960  217.670   87.385   33.252   14.667   46.117   11.824 -12.86491 18.83986 
1 1 1   -1  -20    4 o   51.832   8.1351  242.550   65.040  389.843  111.697  166.987   80.003   62.510   11.631   40.322   11.732 22.18739 16.52012 
1 1 1   -1  -20    5 o   31.440   9.9042   94.687   55.449  135.405   89.653   69.461   70.565   36.016   12.627   28.517   10.986 7.499445 16.73702 
1 1 1   -1  -20    6 o   44.431   8.8729  184.085   60.680  259.456   96.669  135.080   77.949   49.849   12.246   36.179   11.778 13.67001 16.99088 
1 1 1   -1  -20    7 o   23.599   9.2867   40.261   51.290   68.564   77.286   17.985   68.565   28.573   11.350   23.273   10.065 5.300272 15.17001 
1 1 1   -1  -20    8 o   31.728   9.6643   97.939   53.313  100.695   76.676   95.360   74.177   31.790   11.613   31.163   11.416 0.6269474 16.28479 
1 1 1   -1  -19    1 o   26.680   10.515   46.982   65.853   39.387  190.627   48.011   70.173   35.779   16.063   27.216   10.814 8.563559 19.36351 
1 1 1   -1  -19    2 o   25.039   10.521   23.673   71.194  178.766  216.518   4.8720   75.386   43.336   18.286   24.036   10.474 19.30031 21.07302 
1 1 1   -1  -19    3 o   44.446   9.6044  179.366   66.100  155.281   94.688  202.260   92.317   40.001   12.979   45.649   12.371 -5.648140 17.93003 
1 1 1   -1  -19    4 o   39.971   9.8217  146.511   62.171  139.913   92.168  152.020   84.214   38.258   12.821   39.787   12.153 -1.529137 17.66564 
1 1 1   -1  -19    5 o   64.028   7.7674  353.969   77.701  444.967  128.062  300.951   97.750   68.423   12.181   56.741   11.198 11.68180 16.54595 
1 1 1   -1  -19    6 o   63.821   7.2730  349.006   72.713  531.588  135.223  274.736   86.244   75.279   11.637   54.726   10.257 20.55338 15.51237 
1 1 1   -1  -19    7 o   81.341   7.2545  565.910   93.132  802.727  192.621  493.658  106.395   89.713   13.912   74.492   9.1467 15.22076 16.64913 
1 1 1   -1  -19    8 o   32.373   9.5552   96.221   52.732  139.550   86.803   70.877   66.387   37.788   12.435   29.201   10.784 8.587696 16.45958 
1 1 1   -1  -19    9 o   29.686   9.5300   79.728   51.153  121.835   82.949   53.888   64.980   35.542   12.162   27.027   10.506 8.514923 16.07120 
1 1 1   -1  -19   10 o   21.876   8.9179   25.017   49.063   48.619   77.193   9.0210   63.551   27.341   11.171   22.317   9.6707 5.023506 14.77513 
1 1 1   -1  -19   11 o   29.591   9.6354   81.878   52.169   63.247   78.724   96.465   69.660   28.449   11.404   31.703   11.129 -3.254602 15.93456 
1 1 1   -1  -19   12 o   40.591   9.3243  158.270   59.098  158.718   88.067  157.903   79.712   38.152   12.524   38.591   11.829 -0.4391251 17.22721 
1 1 1   -1  -18    1 o   24.079   10.278   9.6160   69.761  817.820  451.362 -10.1628   70.610   73.429   27.905   22.628   9.9887 50.80176 29.63923 
1 1 1   -1  -18    2 o   53.354   10.945  255.716   90.021  305.341  423.603  253.368   92.125   55.209   24.414   52.942   11.256 2.267494 26.88383 
1 1 1   -1  -18    3 o   49.010   11.111  217.216   84.855  519.063  445.712  205.864   86.436   62.276   26.255   47.504   11.525 14.77194 28.67281 
1 1 1   -1  -18    4 o   49.666   8.2426  211.977   63.007  273.267  100.988  172.914   80.623   54.661   11.919   43.529   11.456 11.13241 16.53207 
1 1 1   -1  -18    5 o   21.544   8.8981   15.949   49.654   41.206   75.596  -3.2162   65.852   27.691   11.148   22.409   9.7760 5.282099 14.82760 
1 1 1   -1  -18    6 o   46.547   8.5290  188.096   60.989  292.163  103.478  132.702   75.495   56.458   11.868   38.247   11.467 18.21140 16.50270 
1 1 1   -1  -18    7 o   17.837   7.9841 -15.5071   46.732   3.3526   69.740 -30.8766   62.957   23.467   10.150   19.787   9.0211 3.679647 13.57937 
1 1 1   -1  -18    8 o   34.864   9.2906  108.502   52.598  121.931   80.059   98.304   69.768   36.649   11.936   33.450   11.155 3.198616 16.33751 
1 1 1   -1  -18    9 o   24.661   9.3184   42.626   50.149   22.548   77.528   57.070   65.759   25.892   10.935   27.994   10.648 -2.101545 15.26270 
1 1 1   -1  -18   10 o   54.776   10.785  276.876   90.869  103.081  365.143  288.350   93.821   44.345   20.740   55.828   10.927 -11.48306 23.44277 
1 1 1   -1  -18   11 o   61.464   7.4950  325.692   71.956  314.692  101.508  336.802  102.016   57.715   11.431   60.051   11.058 -2.335854 15.90452 
1 1 1   -1  -18   12 o   35.399   9.3884  115.644   53.877  123.517   80.940  109.381   72.194   35.875   12.015   34.117   11.346 1.757324 16.52555 
1 1 1   -1  -18   13 o   28.613   9.5956   73.378   51.624   88.052   75.737   60.646   70.552   31.336   11.527   28.057   10.935 3.278578 15.88895 
1 1 1   -1  -18   14 o   41.359   9.1336  160.853   58.644  206.457   87.082  123.006   79.331   44.658   11.978   34.799   11.894 9.858482 16.88027 
1 1 1   -1  -18   15 o   27.053   9.6650   67.496   52.742   95.664   75.446   40.575   73.759   30.981   11.485   25.441   10.700 5.539730 15.69743 
1 1 1   -1  -17    1 o   57.422   22.497  349.500  299.786  347.126  396.862  352.654  457.497   58.003   24.631   58.792   25.705 -0.7892799 35.60075 
1 1 1   -1  -17    2 o   70.042   23.449  576.909  308.277  513.373  411.253  658.402  465.757   64.342   25.968   69.272   27.748 -4.930374 38.00411 
1 1 1   -1  -17    3 f   45.164   11.180  183.491   80.105  176.599   81.620  363.954  417.649   44.212   11.474   58.596   25.084 -14.38443 27.58379 
1 1 1   -1  -17    4 o   22.809   9.8072   3.1664   64.351  -3.7208   65.176  269.978  405.668   22.363   9.7416   55.178   24.163 -32.81503 26.05250 
1 1 1   -1  -17    5 o  112.747   11.446  1118.59  202.988  1210.56  232.178  820.258  418.165  116.055   12.753   77.601   27.267 38.45492 30.10171 
1 1 1   -1  -17    6 o   35.246   11.605  107.590   75.599  114.300   76.955 -77.7742  404.476   36.126   11.699   45.544   21.466 -9.417576 24.44683 
1 1 1   -1  -17    7 o   62.479   10.220  342.396   98.328  340.135  101.346  378.668  405.942   62.053   10.621   58.235   24.824 3.818386 27.00104 
1 1 1   -1  -17    8 o   55.161   7.3697  256.633   63.220  350.784  107.870  207.374   78.024   62.665   11.203   48.223   10.446 14.44280 15.31782 
1 1 1   -1  -17    9 o   41.642   8.6209  150.980   55.374  172.802   85.871  135.447   72.450   43.399   12.002   38.776   11.131 4.623333 16.36877 
1 1 1   -1  -17   10 o   61.700   7.1846  320.036   69.382  385.504  110.567  277.513   89.109   65.771   10.923   55.896   10.377 9.875431 15.06613 
1 1 1   -1  -17   11 o   21.719   8.7182   22.810   46.080  -2.3185   68.243   43.869   62.473   22.797   9.9484   26.399   10.290 -3.602045 14.31255 
1 1 1   -1  -17   12 o   49.213   7.8254  208.820   59.370  294.914   94.799  153.261   76.154   56.939   10.834   40.631   11.326 16.30825 15.67360 
1 1 1   -1  -17   13 o   28.582   10.666   63.886   65.276  209.333  362.465   59.011   66.361   46.943   21.494   28.102   10.695 18.84147 24.00819 
1 1 1   -1  -17   14 o   45.586   8.6358  185.911   60.493  187.270   88.118  184.700   83.194   43.644   12.190   43.628   11.710 0.1597214E-01 16.90320 
1 1 1   -1  -17   15 o   24.259   9.3494   42.015   51.126   54.862   70.982   28.164   73.702   27.550   10.898   25.303   10.672 2.247356 15.25349 
1 1 1   -1  -17   17 o   24.334   9.3543   48.151   51.083   27.262   71.340   70.132   73.180   24.045   10.332   28.128   11.085 -4.083302 15.15372 
1 1 1   -1  -16    1 o   81.773   9.7012  570.337  124.064  418.665  362.810  590.421  132.023   62.382   24.651   82.945   10.194 -20.56338 26.67575 
1 1 1   -1  -16    2 o   68.121   6.9998  384.732   74.975  441.112  120.359  348.982   95.841   71.174   10.953   63.735   9.7367 7.438610 14.65536 
1 1 1   -1  -16    3 o   32.389   9.0349   90.512   48.440  148.701   76.939   52.300   62.348   40.918   11.377   27.737   10.409 13.18092 15.42036 
1 1 1   -1  -16    4 o   86.664   6.4810  617.645   88.939  780.183  160.705  545.883  106.782   95.076   10.788   80.604   8.4304 14.47143 13.69151 
1 1 1   -1  -16    5 o  139.595   7.0873  1606.91  157.285  1819.95  267.138  1493.87  194.589  144.631   11.680  133.078   9.2243 11.55325 14.88290 
1 1 1   -1  -16    6 o   68.422   6.5673  386.966   70.792  436.729  111.448  353.306   91.658   71.126   10.108   64.283   9.2019 6.842781 13.66937 
1 1 1   -1  -16    7 o   78.757   6.3395  510.981   78.961  566.053  123.314  472.707  102.800   81.257   9.7067   74.640   8.8043 6.616112 13.10476 
1 1 1   -1  -16    8 o   39.108   8.3368  132.188   50.414  174.164   77.592  101.521   66.321   44.082   11.055   34.263   10.836 9.819298 15.47993 
1 1 1   -1  -16    9 o   35.759   8.5330  111.309   47.992  101.418   70.751  119.739   65.316   34.337   11.223   36.763   10.573 -2.425701 15.41893 
1 1 1   -1  -16   10 o   32.384   8.5897   91.416   45.096  133.854   68.253   58.535   60.078   38.672   10.702   28.069   10.276 10.60287 14.83662 
1 1 1   -1  -16   11 o   70.933   8.8813  431.189   98.280  417.997  100.974  668.563  428.333   69.582   9.3333   68.785   26.907 0.7970276 28.47939 
1 1 1   -1  -16   12 o   76.383   6.8392  486.039   82.442  604.341  140.820  424.348  101.691   82.678   10.948   70.067   9.3311 12.61102 14.38476 
1 1 1   -1  -16   13 o   41.930   8.5141  153.283   54.997  197.423   83.840  119.942   72.865   46.448   11.401   36.568   11.327 9.879841 16.07113 
1 1 1   -1  -16   14 o   18.307   8.0182  -5.4235   44.692 -17.4314   64.932   5.3863   61.607   21.032   9.4130   22.329   9.5983 -1.296827 13.44369 
1 1 1   -1  -16   15 o   42.143   8.7456  158.393   56.861  134.448   76.604  187.774   84.856   37.783   11.599   44.336   11.794 -6.552578 16.54167 
1 1 1   -1  -16   16 o   42.248   11.964  174.831   84.278 -82.6762  297.987  197.220   87.865   36.556   17.560   44.839   12.034 -8.282898 21.28815 
1 1 1   -1  -16   17 o   31.686   9.7954   93.664   54.526   66.434   73.152  127.707   81.791   28.810   11.161   35.959   12.078 -7.148853 16.44528 
1 1 1   -1  -16   18 o   58.562   8.0735  311.457   73.408  345.582  109.481  283.583   98.946   57.376   12.330   51.962   12.155 5.413563 17.31395 
1 1 1   -1  -15    1 o   51.471   9.8000  228.242   77.516 -240.6308  308.158  259.914   80.092   38.586   18.348   55.142   9.4460 -16.55609 20.63713 
1 1 1   -1  -15    2 o   69.373   6.2836  394.713   68.775  477.485  115.363  349.076   85.662   74.941   9.8931   64.447   8.5439 10.49353 13.07176 
1 1 1   -1  -15    3 o  124.192   8.3448  1279.98  164.341  1219.81  232.043  1340.54  232.785  118.450   12.469  124.709   11.845 -6.258919 17.19839 
1 1 1   -1  -15    4 o   26.101   8.3876   55.386   39.616   60.866   60.554   51.286   52.382   28.740   10.347   26.640   9.6188 2.099787 14.12708 
1 1 1   -1  -15    5 o  115.731   6.1940  1093.23  113.922  1302.40  198.822  990.992  139.003  124.044   10.138  109.318   8.0281 14.72579 12.93137 
1 1 1   -1  -15    6 o   56.576   6.5533  264.578   58.042  375.889  101.321  210.210   70.812   66.270   9.8881   49.450   9.3196 16.81985 13.58790 
1 1 1   -1  -15    7 o   69.543   6.4926  398.165   71.185  453.691  114.898  363.575   90.686   72.720   10.185   65.532   8.9067 7.187454 13.53036 
1 1 1   -1  -15    8 o  109.438   6.5825  982.915  114.367  1056.78  180.529  933.399  147.811  111.291   10.286  105.432   8.8720 5.858902 13.58389 
1 1 1   -1  -15    9 o   40.195   7.4198  137.018   45.817  135.131   66.283  138.744   63.402   39.171   10.425   39.756   10.006 -0.5852165 14.45008 
1 1 1   -1  -15   10 o  124.940   6.3039  1280.04  125.221  1422.06  202.889  1192.65  159.148  129.156   9.9246  119.318   8.4163 9.837723 13.01278 
1 1 1   -1  -15   11 o  111.268   6.1124  1015.83  108.064  985.271  147.298  1051.46  159.027  108.104   8.6141  111.404   9.0272 -3.299858 12.47772 
1 1 1   -1  -15   12 o   62.002   6.3363  318.600   61.782  313.088   87.852  323.993   86.902   60.117   9.4759   61.324   9.1656 -1.207829 13.18336 
1 1 1   -1  -15   13 o   64.946   6.5592  350.816   67.016  440.946  107.808  294.056   85.554   71.257   9.7405   58.079   9.5687 13.17865 13.65418 
1 1 1   -1  -15   14 o   24.408   9.9781   25.543   61.637   16.820   62.429  362.409  387.958   23.657   9.8907   56.705   24.222 -33.04731 26.16394 
1 1 1   -1  -15   15 o   22.255   8.8080   26.555   46.386   51.881   66.382   2.3883   64.845   27.748   10.664   22.679   9.7981 5.069311 14.48202 
1 1 1   -1  -15   16 o   29.463   9.4208   75.220   50.026  141.615   72.389   14.527   69.212   39.166   11.087   24.197   10.281 14.96883 15.12020 
1 1 1   -1  -15   17 o   34.205   9.6350  107.173   54.810   57.012   74.825  165.249   80.512   28.479   11.214   41.450   11.678 -12.97152 16.19035 
1 1 1   -1  -15   18 f   25.819   9.7283   51.435   54.562   46.273   73.745   57.678   81.105   26.991   10.960   28.690   11.549 -1.698097 15.92157 
1 1 1   -1  -15   19 o   41.260   9.5990  162.540   61.982  125.600   82.644  210.031   93.706   35.046   12.133   44.444   12.626 -9.398239 17.51033 
1 1 1   -1  -14    1 o   53.913   8.9862  245.157   74.554  318.755  272.643  239.209   77.509   59.625   21.881   53.080   9.5039 6.545059 23.85542 
1 1 1   -1  -14    2 o  118.105   6.3991  1133.84  120.098  1308.35  195.684  1028.40  152.115  125.315   9.8699  111.606   8.6117 13.70959 13.09877 
1 1 1   -1  -14    3 o  135.360   7.4318  1497.79  159.841  1668.12  255.397  1388.11  204.939  140.553   11.493  129.003   10.039 11.55003 15.25989 
1 1 1   -1  -14    4 o   88.752   5.8089  639.437   81.777  759.939  133.769  567.527  103.336   95.725   8.8617   82.960   7.9050 12.76553 11.87512 
1 1 1   -1  -14    5 o   56.517   6.2964  262.012   55.794  305.265   88.310  233.276   71.981   60.077   9.5344   52.558   8.9042 7.518242 13.04566 
1 1 1   -1  -14    6 o   96.398   5.9866  755.563   91.593  842.284  145.711  698.912  117.770  100.540   9.1878   91.962   8.1121 8.578278 12.25652 
1 1 1   -1  -14    7 o  102.016   6.2054  847.840  100.493  966.176  161.791  773.509  128.227  107.439   9.5404   96.573   8.4084 10.86620 12.71693 
1 1 1   -1  -14    8 o   28.298   9.3799   64.209   49.357  419.478  286.548   53.346   50.106   64.464   22.576   26.734   9.4342 37.72979 24.46777 
1 1 1   -1  -14    9 o  106.341   8.4709  941.506  142.488  1246.24  372.757  889.359  154.199  110.833   21.862  102.777   9.5142 8.056366 23.84292 
1 1 1   -1  -14   10 o   62.815   5.8502  323.398   57.940  319.273   82.879  327.342   81.031   61.436   8.7011   62.353   8.3579 -0.9174919 12.06495 
1 1 1   -1  -14   11 o   32.888   7.6432   92.660   39.331  100.285   58.306   86.294   53.278   34.067   10.045   31.806   9.6552 2.261627 13.93309 
1 1 1   -1  -14   12 o   68.403   6.0262  384.488   65.077  415.115   98.834  361.046   86.466   69.849   9.0863   65.333   8.4987 4.515778 12.44137 
1 1 1   -1  -14   13 o   53.165   6.6949  235.675   55.513  252.420   81.209  220.986   76.057   53.801   9.8255   50.255   9.8406 3.546177 13.90602 
1 1 1   -1  -14   14 o   55.293   6.6952  255.205   57.844  252.836   79.240  257.908   84.634   53.845   9.5774   54.111   10.180 -0.2654381 13.97686 
1 1 1   -1  -14   15 o   33.201   8.7265   96.537   46.819  131.303   66.167   61.676   66.258   38.275   10.515   28.959   10.758 9.316080 15.04305 
1 1 1   -1  -14   16 o   58.156   9.9984  297.937   89.402  295.748   91.412  346.069  428.665   57.779   10.296   56.154   24.708 1.624760 26.76752 
1 1 1   -1  -14   17 o   90.347   6.9897  683.441   99.942  705.146  146.168  664.384  136.960   89.255   10.466   86.930   10.064 2.324921 14.51959 
1 1 1   -1  -14   18 o   39.060   9.2033  138.017   56.397  134.054   78.306  142.288   81.291   37.672   11.754   38.666   11.962 -0.9937019 16.77002 
1 1 1   -1  -14   19 o   26.448   10.992   36.471   76.465   0.0000   0.0000   36.471   76.465  ?   ?    26.448   10.992 0.000000 10.99224 
1 1 1   -1  -14   20 o   25.804   10.669   40.647   71.506   43.257   74.649   11.593  249.058   26.327   10.895   34.711   16.503 -8.384220 19.77455 
1 1 1   -1  -13    1 o  163.712   17.859  2346.15  458.784   0.0000   0.0000  2346.15  458.784  ?   ?   163.712   17.859 0.000000 17.85928 
1 1 1   -1  -13    2 o  128.656   9.9340  1362.78  202.276  1486.06  263.304  1185.27  315.965  133.177   12.543  116.146   17.608 17.03120 21.61857 
1 1 1   -1  -13    3 o  182.113   11.787  2754.88  340.550  3802.13  681.478  2406.31  393.160  205.590   21.080  168.230   14.803 37.35963 25.75822 
1 1 1   -1  -13    4 o  102.173   10.891  868.680  174.757  1277.13  254.863  506.219  240.086  122.999   13.197   74.336   19.868 48.66376 23.85163 
1 1 1   -1  -13    5 o  174.285   11.088  2518.17  306.621  2812.78  468.967  2298.19  405.235  180.216   16.498  163.365   15.747 16.85059 22.80664 
1 1 1   -1  -13    6 o   75.159   6.6826  460.193   79.276  481.585  125.846  446.119  102.075   75.703   10.722   73.399   8.9010 2.304131 13.93514 
1 1 1   -1  -13    7 o  145.163   8.8070  1730.25  202.953  1730.25  202.953   0.0000   0.0000  145.163   8.8070  ?   ?  0.000000 8.807050 
1 1 1   -1  -13    8 f  121.715   7.0559  1207.03  136.393  1189.64  197.742  1222.81  188.377  119.323   10.497  121.327   9.8185 -2.003609 14.37295 
1 1 1   -1  -13    9 o   90.648   7.7660  676.182  111.202  676.182  111.202   0.0000   0.0000   90.648   7.7660  ?   ?  0.000000 7.766040 
1 1 1   -1  -13   10 o   93.582   6.2056  713.806   92.103  794.505  140.593  653.135  121.905   97.566   9.1409   88.560   8.7442 9.006027 12.64982 
1 1 1   -1  -13   11 o   62.003   7.7501  320.429   74.972  478.498  298.283  309.770   77.458   67.718   23.064   60.795   8.1968 6.922512 24.47693 
1 1 1   -1  -13   12 o   61.145   8.4679  315.280   80.368  320.624  295.236  314.852   83.522   57.892   22.423   60.955   8.8493 -3.063267 24.10643 
1 1 1   -1  -13   13 o   38.355   7.2862  124.748   42.945  120.236   60.692  129.273   60.776   37.073   10.024   38.429   9.8651 -1.355770 14.06384 
1 1 1   -1  -13   14 o   90.365   6.7239  673.717   96.221  682.171  141.311  666.409  131.384   89.109   10.122   88.460   9.4582 0.6490173 13.85318 
1 1 1   -1  -13   15 o   54.902   6.6725  251.310   57.229  291.440   87.158  220.894   75.879   57.853   9.7948   50.194   9.8293 7.658600 13.87637 
1 1 1   -1  -13   16 o   55.567   6.6991  258.099   58.177  233.965   79.438  286.018   85.439   51.462   10.038   57.195   9.7130 -5.732025 13.96808 
1 1 1   -1  -13   17 o   78.446   10.260  539.009  125.305  589.302  131.694   58.142  407.218   82.045   10.290   47.969   22.255 34.07595 24.51904 
1 1 1   -1  -13   18 o   68.947   6.9632  398.749   75.526  358.263   97.667  458.971  119.118   63.754   9.9276   71.756   10.738 -8.001945 14.62375 
1 1 1   -1  -13   19 o   67.580   9.7505  408.460  102.062  390.537  105.377  679.945  410.125   65.573   10.424   62.232   25.624 3.340424 27.66302 
1 1 1   -1  -13   20 o   49.351   12.797  245.183  101.575   0.0000   0.0000  245.183  101.575  ?   ?    49.351   12.797 0.000000 12.79676 
1 1 1   -1  -13   21 o  102.111   12.220  1049.51  195.068  1049.51  195.068   0.0000   0.0000  102.111   12.220  ?   ?  0.000000 12.21975 
1 1 1   -1  -12    1 o   45.805   7.1778  172.751   50.718  182.036   73.114  164.138   70.414   46.496   10.144   44.116   10.209 2.379734 14.39183 
1 1 1   -1  -12    2 o  101.571   5.7025  829.811   92.011  972.307  154.856  752.052  114.394  109.333   8.9586   96.372   7.5010 12.96108 11.68423 
1 1 1   -1  -12    3 o  158.433   6.9801  2018.24  176.391  2080.88  267.168  1969.84  234.853  159.715   10.547  155.707   9.5018 4.007492 14.19579 
1 1 1   -1  -12    4 o  243.857   9.0390  4809.71  351.579  5314.16  594.571  4538.49  435.964  252.990   14.799  235.822   11.590 17.16835 18.79746 
1 1 1   -1  -12    5 o   84.614   6.1773  577.964   82.793  621.994  123.398  541.916  111.656   87.227   8.9986   81.419   8.7343 5.807785 12.54042 
1 1 1   -1  -12    6 o   68.828   5.8486  383.069   63.599  399.584   95.275  369.795   85.415   69.731   8.7595   67.182   8.1370 2.549408 11.95572 
1 1 1   -1  -12    7 o  106.266   6.7802  913.434  114.323  915.610  166.559  911.495  157.201  105.528   10.015  105.463   9.4453 0.6524658E-01 13.76663 
1 1 1   -1  -12    8 o  222.492   12.161  4107.94  429.926  4107.94  429.926   0.0000   0.0000  222.492   12.161  ?   ?  0.000000 12.16072 
1 1 1   -1  -12    9 o   71.608   9.1150  425.152  101.748  499.878  114.940  154.540  218.731   77.617   9.4814   49.029   19.214 28.58815 21.42602 
1 1 1   -1  -12   10 o  166.014   10.878  2295.53  286.446   0.0000   0.0000  2295.53  286.446  ?   ?   166.014   10.878 0.000000 10.87774 
1 1 1   -1  -12   11 o  127.413   6.4526  1319.36  130.707  1331.19  192.366  1309.22  178.147  126.569   9.6002  125.854   8.9326 0.7155457 13.11315 
1 1 1   -1  -12   12 o   15.600   6.7682  -3.9153   31.205  -9.7143   44.502   1.6936   43.767   18.138   7.9713   19.144   8.1556 -1.006037 11.40420 
1 1 1   -1  -12   13 o   55.980   5.9541  257.290   52.348  227.743   70.093  294.556   78.718   51.755   8.8063   59.087   8.6051 -7.331856 12.31261 
1 1 1   -1  -12   14 o   26.920   8.0337   60.909   37.118   55.882   51.919   66.165   53.085   27.172   9.6019   28.759   9.7300 -1.586449 13.67000 
1 1 1   -1  -12   15 o   64.776   6.2636  345.842   63.907  379.888   95.808  318.552   85.778   66.711   9.2532   61.073   9.0820 5.637615 12.96554 
1 1 1   -1  -12   16 o   90.741   6.6806  680.519   96.011  633.444  126.032  745.619  148.209   86.124   9.3235   92.951   10.162 -6.827034 13.79124 
1 1 1   -1  -12   17 o   41.155   7.8643  145.571   49.741  138.932   67.285  153.572   73.863   39.392   10.513   41.257   11.017 -1.865543 15.22819 
1 1 1   -1  -12   18 o   97.936   7.0546  799.179  109.462  749.776  143.322  868.338  169.574   93.029   9.8066   99.291   10.886 -6.261566 14.65170 
1 1 1   -1  -12   19 o   24.398   10.078   23.542   63.704   23.754   64.252   11.259  488.639   24.494   10.120   48.214   22.976 -23.71921 25.10632 
1 1 1   -1  -12   20 o   63.114   7.4208  341.219   73.277  353.630  102.371  328.178  104.936   62.087   10.725   59.172   11.533 2.915096 15.74928 
1 1 1   -1  -12   21 o   39.159   12.854  154.125   92.778   0.0000   0.0000  154.125   92.778  ?   ?    39.159   12.854 0.000000 12.85440 
1 1 1   -1  -12   22 o   45.125   9.8321  196.269   68.766  226.567   97.340  166.083   97.161   45.745   12.824   38.856   13.163 6.889515 18.37757 
1 1 1   -1  -11    1 o  115.110   7.1461  1067.03  130.557  1108.44  188.852  1029.12  180.690  116.751   10.245  112.477   10.182 4.274307 14.44414 
1 1 1   -1  -11    2 o  253.949   9.6557  5197.94  391.107  5269.92  565.844  5132.08  541.196  253.859   14.029  250.701   13.585 3.158386 19.52847 
1 1 1   -1  -11    4 o   72.040   6.1492  418.746   69.981  439.793  103.777  401.194   94.771   73.362   9.0614   70.096   8.6607 3.265854 12.53463 
1 1 1   -1  -11    5 f   80.169   6.7628  519.125   85.670  534.692  127.223  506.211  115.881   80.760   10.097   78.689   9.4200 2.071068 13.80898 
1 1 1   -1  -11    6 o  207.624   8.0063  3467.83  265.139  3645.75  407.905  3337.66  348.899  211.370   12.150  202.690   10.831 8.679916 16.27698 
1 1 1   -1  -11    7 o  266.942   9.6384  5761.44  410.381  6228.60  672.084  5483.72  518.202  274.264   15.426  259.211   12.534 15.05322 19.87604 
1 1 1   -1  -11    8 o  129.535   8.2434  1358.69  169.432  1358.69  169.432   0.0000   0.0000  129.535   8.2434  ?   ?  0.000000 8.243375 
1 1 1   -1  -11    9 o  181.558   7.5961  2658.80  219.974  2743.62  330.282  2591.17  294.898  182.830   11.382  178.066   10.429 4.764236 15.43733 
1 1 1   -1  -11   10 o   64.621   5.7356  338.234   58.504  366.941   87.977  315.476   78.334   66.759   8.4515   61.901   8.1305 4.857456 11.72740 
1 1 1   -1  -11   11 o   77.626   7.3787  492.413   90.261  476.150   97.200  594.261  243.245   76.126   8.1309   80.654   19.187 -4.527832 20.83890 
1 1 1   -1  -11   12 o  164.688   8.2302  2215.13  216.192  2317.70  374.199  2163.73  264.871  163.998   14.453  161.380   10.345 2.618179 17.77364 
1 1 1   -1  -11   13 o  109.837   6.3157  981.647  110.180  935.192  149.806  1036.39  162.616  106.150   8.9309  111.643   9.2143 -5.492554 12.83217 
1 1 1   -1  -11   14 o  119.480   6.9862  1170.13  132.558  1120.23  187.836  1219.63  187.096  115.069   10.345  120.429   9.8258 -5.360153 14.26749 
1 1 1   -1  -11   15 o   53.688   9.5239  247.866   78.570   0.0000   0.0000  247.866   78.570  ?   ?    53.688   9.5239 0.000000 9.523855 
1 1 1   -1  -11   16 o  110.230   6.6140  998.750  115.750  877.977  143.760  1221.36  195.175  102.088   8.9182  119.467   10.345 -17.37884 13.65819 
1 1 1   -1  -11   17 o   38.031   7.9332  124.432   46.566  112.267   62.531  139.577   69.771   35.723   10.366   39.574   10.767 -3.850941 14.94579 
1 1 1   -1  -11   18 o   42.481   10.107  160.714   67.486  149.663   68.410  561.174  411.812   40.881   10.451   64.959   26.067 -24.07813 28.08396 
1 1 1   -1  -11   19 o   43.021   8.6000  161.045   56.949  183.400   78.840  136.656   82.350   44.974   11.066   38.852   12.042 6.122597 16.35479 
1 1 1   -1  -11   20 o   57.604   7.6300  282.678   68.378  321.112   96.025  243.141   97.393   59.920   10.426   51.014   12.144 8.905720 16.00573 
1 1 1   -1  -11   21 o   46.188   12.672  210.171   96.172   0.0000   0.0000  210.171   96.172  ?   ?    46.188   12.672 0.000000 12.67198 
1 1 1   -1  -11   22 o   30.515   12.153   72.916   88.814   0.0000   0.0000   72.916   88.814  ?   ?    30.515   12.153 0.000000 12.15281 
1 1 1   -1  -11   23 o   51.567   9.1229  251.487   72.291  301.520  112.321  216.105   94.454   51.771   13.472   44.260   12.710 7.511082 18.52177 
1 1 1   -1  -10    1 o  107.351   6.4052  925.514  109.175  1013.18  161.990  852.552  147.780  111.952   9.1517  102.636   9.1222 9.315796 12.92165 
1 1 1   -1  -10    3 o  223.874   12.176  4058.92  433.148   0.0000   0.0000  4058.92  433.148  ?   ?   223.874   12.176 0.000000 12.17593 
1 1 1   -1  -10    4 o  387.096   16.123 12223.06  995.448 13145.27  1986.29 11913.75  1150.33  387.493   32.436  380.549   18.952 6.944489 37.56654 
1 1 1   -1  -10    5 o  158.923   9.0377  2035.80  228.146  2786.76  522.869  1859.20  253.557  183.370   18.114  151.552   10.555 31.81821 20.96482 
1 1 1   -1  -10    6 o  337.031   17.142  9344.64  918.465 12194.13  2074.25  8649.70  1024.36  367.209   35.873  322.440   20.016 44.76892 41.07936 
1 1 1   -1  -10    9 o  161.001   9.2187  2098.62  235.751   0.0000   0.0000  2098.62  235.751  ?   ?   161.001   9.2187 0.000000 9.218667 
1 1 1   -1  -10   10 o  203.497   8.0135  3337.75  260.103  3395.78  379.994  3286.59  356.785  203.717   11.744  200.637   11.193 3.079208 16.22409 
1 1 1   -1  -10   11 o  191.550   7.4071  2959.19  226.305  2857.37  299.017  3095.70  346.240  187.096   10.057  194.223   11.224 -7.126358 15.07078 
1 1 1   -1  -10   12 o   56.926   5.9430  263.600   53.166  257.327   74.597  270.075   75.793   55.627   8.6920   57.041   8.5976 -1.413963 12.22577 
1 1 1   -1  -10   13 o  142.166   9.7239  1669.49  219.174  1806.36  306.300  1525.89  313.751  145.759   13.322  132.734   15.088 13.02551 20.12758 
1 1 1   -1  -10   14 o  214.508   10.023  3821.77  342.929  4140.31  645.554  3696.54  404.762  211.614   19.340  208.671   12.214 2.942520 22.87382 
1 1 1   -1  -10   15 o  138.252   7.4552  1570.54  163.790  1454.35  222.074  1709.13  242.546  130.990   10.723  142.006   10.789 -11.01602 15.21134 
1 1 1   -1  -10   16 o   81.994   8.7728  565.191  112.952   0.0000   0.0000  565.191  112.952  ?   ?    81.994   8.7728 0.000000 8.772784 
1 1 1   -1  -10   17 o   42.935   7.2016  155.478   47.572  149.419   64.992  162.471   69.821   41.244   9.9861   42.928   10.324 -1.684486 14.36314 
1 1 1   -1  -10   18 o   29.230   10.087   68.564   57.103   68.564   57.103   0.0000   0.0000   29.230   10.087  ?   ?  0.000000 10.08693 
1 1 1   -1  -10   19 o   53.091   7.1457  237.310   58.974  222.258   77.829  257.606   90.374   50.117   10.086   53.627   10.936 -3.509956 14.87690 
1 1 1   -1  -10   20 o   33.189   12.021   89.039   81.912   0.0000   0.0000   89.039   81.912  ?   ?    33.189   12.021 0.000000 12.02133 
1 1 1   -1  -10   21 o   30.915   9.7284   84.095   53.514   84.140   70.482   84.035   82.230   31.586   11.185   32.237   11.983 -0.6509838 16.39140 
1 1 1   -1  -10   22 f   38.222   10.290  136.836   64.126  118.283   83.588  163.375   99.971   35.435   12.205   40.401   13.347 -4.965729 18.08647 
1 1 1   -1  -10   23 o   28.506   12.439   36.086  106.669   0.0000   0.0000   36.086  106.669  ?   ?    28.506   12.439 0.000000 12.43895 
1 1 1   -1   -9    1 o  387.469   13.908 12133.63  859.571 12641.31  1331.59 11770.95  1125.47  391.439   21.409  379.668   18.585 11.77057 28.35019 
1 1 1   -1   -9    2 o  263.585   9.3221  5574.46  391.923  5339.21  502.128  5941.21  626.950  257.405   12.230  270.566   14.581 -13.16144 19.03139 
1 1 1   -1   -9    3 o   93.093   5.6549  695.231   83.570  785.596  128.664  629.288  109.911   98.675   8.2506   88.290   7.8879 10.38498 11.41449 
1 1 1   -1   -9    4 o  115.808   5.9574  1075.09  109.670  1038.91  148.275  1118.80  162.957  113.568   8.2417  117.806   8.7347 -4.237968 12.00913 
1 1 1   -1   -9    5 o  189.744   7.1872  2882.10  217.518  3186.46  364.199  2713.33  271.200  198.595   11.547  183.642   9.2889 14.95265 14.81976 
1 1 1   -1   -9    6 o   20.751   8.0598   21.366   38.226   36.229   55.926   8.3353   52.367   25.674   9.8070   21.861   9.0923 3.813000 13.37339 
1 1 1   -1   -9    7 o   48.158   6.2660  188.659   46.991  209.805   69.007  170.374   64.167   50.391   8.9117   45.254   9.2031 5.136395 12.81074 
1 1 1   -1   -9    8 o  122.177   7.1256  1200.11  138.258  1126.74  230.827  1241.17  172.656  117.370   12.523  124.001   8.7864 -6.631302 15.29823 
1 1 1   -1   -9    9 o   56.066   8.1493  257.635   70.742  470.287  193.793  224.941   75.986   74.282   16.755   52.066   9.4998 22.21510 19.26117 
1 1 1   -1   -9   10 o  172.363   6.6311  2382.42  182.304  2226.79  223.107  2695.11  316.241  166.146   8.4467  182.156   10.935 -16.00943 13.81753 
1 1 1   -1   -9   11 o   61.411   6.0407  305.297   58.404  310.160   82.386  300.384   82.807   61.434   8.6470   60.397   8.8592 1.037376 12.37963 
1 1 1   -1   -9   12 o  114.822   6.8492  1064.49  124.867  1168.20  213.693  1010.73  153.869  119.066   11.391  111.447   8.7257 7.619400 14.34913 
1 1 1   -1   -9   13 o   68.654   6.1720  382.493   66.864  422.649  101.234  351.420   89.053   71.520   9.0788   65.194   8.7878 6.325905 12.63520 
1 1 1   -1   -9   14 o  128.766   9.0255  1363.83  184.198  1356.80  225.501  1377.94  319.310  127.393   11.212  125.262   16.374 2.130875 19.84450 
1 1 1   -1   -9   15 o   56.549   6.1314  261.907   54.417  279.896   78.769  245.483   75.266   57.711   8.8386   53.900   9.0773 3.811539 12.66960 
1 1 1   -1   -9   16 o   95.879   6.3476  751.165   96.524  728.234  137.291  773.579  135.733   93.101   9.3727   96.191   8.9494 -3.089500 12.95917 
1 1 1   -1   -9   17 o   88.603   23.864  864.157  344.804   0.0000   0.0000  864.157  344.804  ?   ?    88.603   23.864 0.000000 23.86437 
1 1 1   -1   -9   18 o   49.501   7.0614  205.277   54.173  178.359   70.395  244.370   84.835   45.065   10.049   52.767   10.449 -7.702084 14.49748 
1 1 1   -1   -9   19 o   58.990   6.8850  290.469   63.562  263.556   82.336  330.165   99.996   54.965   9.7485   61.211   10.628 -6.246174 14.42145 
1 1 1   -1   -9   20 o   75.953   10.633  507.598  125.289   0.0000   0.0000  507.598  125.289  ?   ?    75.953   10.633 0.000000 10.63347 
1 1 1   -1   -9   21 o   79.747   10.889  565.301  134.882  631.493  141.443 -98.9350  448.063   84.450   10.744   45.403   21.737 39.04651 24.24690 
1 1 1   -1   -9   22 o   38.095   10.218  133.992   63.368  109.259   80.514  174.247  102.718   34.669   11.977   42.008   13.507 -7.339195 18.05179 
1 1 1   -1   -9   23 o   30.101   10.825   79.612   66.272   42.891   81.406  151.776  114.120   27.401   11.361   38.624   14.159 -11.22346 18.15343 
1 1 1   -1   -9   24 o   57.901   10.146  325.699   90.287  328.347  120.675  322.332  136.077   53.666   13.964   50.927   15.424 2.739956 20.80603 
1 1 1   -1   -8    1 o  257.174   9.5607  5315.73  392.176  5554.39  602.732  5140.50  516.453  261.184   14.526  251.785   12.903 9.398224 19.42887 
1 1 1   -1   -8    2 o  353.023   12.885 10081.79  725.547 10284.06  1070.22  9909.76  986.983  353.117   19.072  347.311   17.877 5.805908 26.14088 
1 1 1   -1   -8    4 o  129.289   5.5375  1336.41  114.193  1472.99  185.047  1252.40  145.121  135.226   8.6243  124.832   7.3205 10.39452 11.31234 
1 1 1   -1   -8    5 o   93.935   8.2658  712.764  122.584  1577.92  323.859  568.084  132.438  138.740   14.866   83.469   10.157 55.27125 18.00476 
1 1 1   -1   -8    6 o   68.594   8.4155  382.726   90.141  725.632  159.846  222.827  109.153   94.390   10.812   51.563   13.212 42.82703 17.07216 
1 1 1   -1   -8    7 o  154.072   9.1465  1911.05  223.766   0.0000   0.0000  1911.05  223.766  ?   ?   154.072   9.1465 0.000000 9.146458 
1 1 1   -1   -8    8 o  166.329   6.6822  2213.76  177.279  2196.22  247.514  2232.23  254.034  165.130   9.4365  166.453   9.6091 -1.322205 13.46785 
1 1 1   -1   -8    9 o  119.116   5.4667  1134.43  103.863  1107.35  142.320  1165.27  151.918  117.298   7.6488  120.294   7.9627 -2.996284 11.04125 
1 1 1   -1   -8   10 o  154.562   7.8671  1921.84  193.308  2023.41  365.688  1882.45  227.726  156.936   14.783  152.684   9.3965 4.251251 17.51681 
1 1 1   -1   -8   11 o  114.289   7.3980  1052.78  134.137  960.084  164.906  1234.05  230.601  108.715   9.6090  122.812   11.922 -14.09751 15.31251 
1 1 1   -1   -8   12 o  186.851   8.7775  2816.08  261.597  3150.96  509.717  2696.33  304.800  194.226   16.613  182.094   10.539 12.13142 19.67428 
1 1 1   -1   -8   13 o  138.004   7.2721  1538.28  159.508  1487.68  239.015  1578.90  214.181  134.536   11.241  139.140   9.7117 -4.604660 14.85545 
1 1 1   -1   -8   14 o  165.895   7.8830  2230.51  208.589  2073.81  300.419  2376.36  289.845  157.896   12.019  169.758   10.760 -11.86203 16.13178 
1 1 1   -1   -8   15 o   62.573   7.6806  323.058   75.047  279.083   77.007  1154.38  334.817   57.840   8.6095  112.215   19.409 -54.37503 21.23264 
1 1 1   -1   -8   16 f  133.968   7.5266  1471.32  160.178  1559.22  266.807  1421.79  200.288  134.758   12.558  130.532   9.6890 4.225281 15.86101 
1 1 1   -1   -8   17 o   37.710   7.9359  121.281   46.222  121.941   61.094  120.397   70.687   37.453   10.027   37.271   11.078 0.1828041 14.94251 
1 1 1   -1   -8   18 o  106.254   11.511  980.225  191.968   0.0000   0.0000  980.225  191.968  ?   ?   106.254   11.511 0.000000 11.51118 
1 1 1   -1   -8   19 o   38.851   11.423  134.298   75.490   0.0000   0.0000  134.298   75.490  ?   ?    38.851   11.423 0.000000 11.42279 
1 1 1   -1   -8   20 o   46.440   8.2238  185.298   58.686  222.258   81.155  144.785   84.966   49.967   10.516   39.993   12.205 9.973629 16.11003 
1 1 1   -1   -8   21 o  102.212   7.5343  874.725  121.966  869.035  167.004  881.229  178.544   99.563   10.683   99.622   11.444 -0.5900574E-01 15.65574 
1 1 1   -1   -8   22 f   52.491   11.272  254.370   91.560  254.370   91.560   0.0000   0.0000   52.491   11.272  ?   ?  0.000000 11.27234 
1 1 1   -1   -8   23 o   32.324   10.704   95.385   64.283  122.754   85.387   59.581   97.664   35.960   12.339   30.421   12.512 5.539291 17.57287 
1 1 1   -1   -8   24 o   47.176   14.688  257.865  122.345   0.0000   0.0000  257.865  122.345  ?   ?    47.176   14.688 0.000000 14.68753 
1 1 1   -1   -7    2 o  212.719   8.0851  3637.75  274.321  3627.95  385.901  3647.77  390.029  211.274   11.495  211.821   11.588 -0.5464478 16.32216 
1 1 1   -1   -7    3 o   42.116   5.3216  144.179   34.951  179.795   52.427  115.687   46.891   46.792   7.2598   37.227   8.1252 9.564907 10.89600 
1 1 1   -1   -7    4 o  106.908   4.9128  914.037   83.773  949.068  123.905  884.540  113.698  108.532   7.1984  104.814   6.8384 3.717636 9.928787 
1 1 1   -1   -7    5 o  173.290   6.7635  2406.43  186.943  2378.15  259.585  2436.90  269.447  171.608   9.5210  173.665   9.7670 -2.057022 13.63977 
1 1 1   -1   -7    6 o  160.028   6.3397  2049.92  161.820  2098.87  238.214  2007.97  220.506  161.323   9.2971  157.873   8.7917 3.449814 12.79569 
1 1 1   -1   -7    8 o  158.062   9.0193  2010.55  226.446  1887.65  279.004  2247.78  387.631  152.695   11.541  165.952   14.800 -13.25778 18.76752 
1 1 1   -1   -7    9 o  343.123   12.496  9496.90  683.895  9566.93  980.512  9430.57  954.365  341.849   18.046  339.573   17.681 2.275970 25.26480 
1 1 1   -1   -7   10 o  112.351   6.0223  1012.55  107.529  864.157  134.812  1272.05  178.276  103.485   8.2355  125.569   8.9600 -22.08380 12.16984 
1 1 1   -1   -7   11 o  108.304   10.093  952.768  172.344  952.768  172.344   0.0000   0.0000  108.304   10.093  ?   ?  0.000000 10.09293 
1 1 1   -1   -7   12 o  241.229   18.825  4864.65  718.595   0.0000   0.0000  4864.65  718.595  ?   ?   241.229   18.825 0.000000 18.82524 
1 1 1   -1   -7   13 o   15.385   7.0028 -23.6701   37.740 -62.4421   56.214   8.1464   50.923   16.961   7.9968   21.497   8.9554 -4.535469 12.00617 
1 1 1   -1   -7   14 o  291.148   12.748  6987.33  591.994  6965.29  1009.97  6998.88  730.676  280.234   22.793  288.388   15.947 -8.153839 27.81746 
1 1 1   -1   -7   15 o   73.315   6.4474  437.001   74.629  575.319  129.018  367.450   91.488   83.232   9.9134   66.596   8.8307 16.63612 13.27621 
1 1 1   -1   -7   16 o   55.783   9.0266  261.686   77.571  261.686   77.571   0.0000   0.0000   55.783   9.0266  ?   ?  0.000000 9.026588 
1 1 1   -1   -7   17 o   79.074   6.4110  511.630   80.162  521.502  114.051  501.992  112.695   78.789   9.2515   77.248   9.3358 1.541306 13.14329 
1 1 1   -1   -7   18 o  109.476   7.3353  988.914  127.346  1076.33  198.309  927.567  166.124  111.773   11.278  104.471   10.095 7.301147 15.13596 
1 1 1   -1   -7   19 o   72.896   9.8437  455.979  111.526   0.0000   0.0000  455.979  111.526  ?   ?    72.896   9.8437 0.000000 9.843727 
1 1 1   -1   -7   20 o   20.004   8.2448   12.868   42.513 -13.3079   56.111   48.142   65.137   19.992   8.8607   27.402   10.555 -7.410410 13.78130 
1 1 1   -1   -7   21 o   92.543   7.2425  714.269  106.052  717.421  147.734  710.918  152.332   90.712   10.398   89.980   10.832 0.7324600 15.01494 
1 1 1   -1   -7   22 f  117.523   8.0621  1168.69  150.210  1252.74  227.745  1103.97  199.839  117.337   12.354  111.065   11.445 6.272232 16.84082 
1 1 1   -1   -7   23 o   40.434   10.117  151.161   65.086  166.978   85.086  128.851  101.049   41.561   12.101   37.101   13.365 4.459679 18.02914 
1 1 1   -1   -7   24 o   60.248   8.8429  328.105   82.449  349.971  111.617  301.845  122.317   59.269   12.213   52.868   14.203 6.401344 18.73188 
1 1 1   -1   -6    1 o  269.258   9.9746  5851.73  428.380  5917.16  619.600  5791.81  592.922  268.613   14.516  265.988   14.025 2.625305 20.18425 
1 1 1   -1   -6    2 f  167.124   6.5720  2239.23  175.186  2305.51  259.897  2184.04  237.163  168.791   9.6942  164.417   9.0786 4.373505 13.28150 
1 1 1   -1   -6    3 o  243.256   8.9231  4766.23  346.213  4693.04  478.693  4846.52  501.330  239.915   12.553  243.648   12.947 -3.732758 18.03301 
1 1 1   -1   -6    4 o  138.767   5.7104  1542.29  126.392  1652.05  198.764  1467.78  163.766  142.947   8.7598  134.935   7.6405 8.012238 11.62374 
1 1 1   -1   -6    5 o  144.505   5.8513  1672.76  134.865  1615.02  179.294  1748.00  204.673  141.502   7.9765  147.062   8.7654 -5.560257 11.85142 
1 1 1   -1   -6    6 o  221.337   8.3165  3939.93  293.603  3883.87  403.754  4002.84  427.716  218.596   11.622  221.740   12.139 -3.144028 16.80565 
1 1 1   -1   -6    8 o  250.559   9.2886  5043.73  371.216  5008.47  516.209  5081.49  534.210  248.463   13.072  250.153   13.438 -1.689316 18.74685 
1 1 1   -1   -6    9 o  242.757   12.662  4767.38  488.595  4415.09  563.772  5830.42  979.321  232.838   15.265  264.190   23.485 -31.35222 28.01015 
1 1 1   -1   -6   10 o   85.242   5.9396  583.792   80.253  720.673  153.181  532.007   94.218   94.134   10.375   81.185   7.3558 12.94809 12.71764 
1 1 1   -1   -6   11 o  326.543   13.854  8640.96  721.575  8885.46  1317.21  8536.14  862.504  324.079   25.693  322.949   16.802 1.130280 30.69894 
1 1 1   -1   -6   12 o  209.873   9.3777  3544.75  313.921  3621.66  552.897  3508.16  381.349  209.497   16.685  207.999   11.540 1.497955 20.28657 
1 1 1   -1   -6   13 o  194.970   10.673  3085.50  330.640  2890.01  405.717  3472.07  570.534  187.630   13.650  203.834   17.725 -16.20413 22.37187 
1 1 1   -1   -6   14 o  204.959   11.243  3431.88  366.139  3395.66  507.310  3471.26  528.965  201.498   15.914  203.426   16.443 -1.927719 22.88314 
1 1 1   -1   -6   15 f  128.343   7.8252  1337.78  159.426  1548.66  276.916  1233.23  194.981  136.105   12.910  122.480   10.070 13.62432 16.37306 
1 1 1   -1   -6   16 o  123.796   7.6728  1250.58  150.758  1359.24  239.818  1179.58  193.852  127.080   11.973  119.138   10.303 7.941406 15.79515 
1 1 1   -1   -6   17 o   41.706   9.7797  149.906   63.928  149.906   63.928   0.0000   0.0000   41.706   9.7797  ?   ?  0.000000 9.779747 
1 1 1   -1   -6   18 o   63.559   9.5682  344.118   93.994   0.0000   0.0000  344.118   93.994  ?   ?    63.559   9.5682 0.000000 9.568226 
1 1 1   -1   -6   19 o   52.792   10.318  243.151   83.764   0.0000   0.0000  243.151   83.764  ?   ?    52.792   10.318 0.000000 10.31757 
1 1 1   -1   -6   20 f   75.704   6.7465  474.608   80.610  580.522  130.582  409.398  102.463   81.958   10.211   68.995   9.5683 12.96276 13.99310 
1 1 1   -1   -6   21 o   25.718   9.3663   48.401   49.823   66.580   65.768   23.917   76.325   29.576   10.763   26.307   10.962 3.268576 15.36231 
1 1 1   -1   -6   22 o   75.024   7.2044  471.486   85.151  445.736  111.819  507.032  131.376   71.333   10.111   75.372   11.274 -4.038605 15.14390 
1 1 1   -1   -6   23 o   43.151   12.188  178.685   87.577  178.685   87.577   0.0000   0.0000   43.151   12.188  ?   ?  0.000000 12.18768 
1 1 1   -1   -6   24 o   86.365   8.2154  654.372  111.807  796.114  175.353  557.272  145.136   90.317   12.508   75.445   12.498 14.87238 17.68233 
1 1 1   -1   -6   25 o   61.635   15.037  445.248  146.520   0.0000   0.0000  445.248  146.520  ?   ?    61.635   15.037 0.000000 15.03740 
1 1 1   -1   -5    1 o  266.625   9.5920  5713.22  407.922  5552.48  541.729  5923.71  619.924  262.019   12.962  269.814   14.457 -7.795532 19.41745 
1 1 1   -1   -5    2 f  253.096   9.3535  5146.91  377.595  5141.48  533.669  5152.36  534.331  251.660   13.343  251.927   13.345 -0.2664185 18.87110 
1 1 1   -1   -5    3 o  345.253   12.569  9643.56  692.148  9785.62  1010.23  9517.88  950.214  344.522   18.451  340.281   17.567 4.240021 25.47625 
1 1 1   -1   -5    4 o  124.364   5.2615  1236.95  104.369  1307.77  159.894  1184.38  137.765  127.408   7.9072  121.340   7.1498 6.067665 10.66033 
1 1 1   -1   -5    5 o   86.629   6.1599  604.233   84.560  675.311  137.998  561.499  107.002   91.016   9.6531   83.183   8.1701 7.832611 12.64648 
1 1 1   -1   -5    6 o  276.359   10.212  6174.85  450.137  6232.64  649.050  6121.29  624.820  275.214   14.841  272.983   14.401 2.231140 20.67924 
1 1 1   -1   -5    7 o   28.499   5.8461   67.430   25.683   67.561   36.477   67.302   36.168   28.541   7.7935   28.482   7.7533 0.5957222E-01 10.99323 
1 1 1   -1   -5    8 o   80.453   8.5435  525.974  107.956  525.974  107.956   0.0000   0.0000   80.453   8.5435  ?   ?  0.000000 8.543462 
1 1 1   -1   -5    9 o  236.759   10.080  4508.66  380.648  4140.31  532.961  4892.19  543.839  225.283   14.916  245.294   13.958 -20.01082 20.42837 
1 1 1   -1   -5   10 o  110.828   5.8989  984.778  103.901  960.898  168.357  999.469  132.048  108.961   9.7916  111.477   7.4696 -2.515823 12.31544 
1 1 1   -1   -5   11 o  511.679   27.172 22084.59  2209.69 23160.72  3443.96 21331.60  2880.85  503.630   43.293  491.621   37.010 12.01001 56.95675 
1 1 1   -1   -5   12 o  127.555   7.7132  1309.30  156.189  1392.57  242.553  1250.31  204.148  130.814   11.750  124.176   10.403 6.637764 15.69355 
1 1 1   -1   -5   13 o  268.708   14.321  5908.08  611.594  5941.79  875.525  5875.94  854.700  265.790   20.819  264.567   20.412 1.222137 29.15561 
1 1 1   -1   -5   14 o  214.281   11.518  3744.41  392.210  4405.33  731.525  3477.77  464.638  227.344   20.390  205.276   14.280 22.06880 24.89314 
1 1 1   -1   -5   15 o  165.284   13.645  2276.24  356.521  2276.24  356.521   0.0000   0.0000  165.284   13.645  ?   ?  0.000000 13.64546 
1 1 1   -1   -5   16 f   37.099   7.6258  115.590   43.617  126.981   63.540  105.439   59.981   38.620   10.173   35.378   10.119 3.241985 14.34912 
1 1 1   -1   -5   17 o  104.472   10.091  912.934  166.057  912.934  166.057   0.0000   0.0000  104.472   10.091  ?   ?  0.000000 10.09086 
1 1 1   -1   -5   18 o  118.013   7.5835  1146.94  141.991  1286.89  233.618  1064.95  178.808  122.124   12.155  112.350   10.086 9.774490 15.79422 
1 1 1   -1   -5   19 o   86.954   6.7423  622.170   92.781  754.329  155.857  549.630  115.469   93.787   10.605   80.662   9.1360 13.12475 13.99775 
1 1 1   -1   -5   20 o   27.840   8.9437   64.228   45.046   73.230   61.830   54.044   65.761   30.275   10.493   28.234   10.670 2.041656 14.96539 
1 1 1   -1   -5   21 o   77.114   7.0718  495.232   86.013  624.177  141.248  419.234  108.437   84.482   10.724   69.405   10.091 15.07757 14.72496 
1 1 1   -1   -5   22 o  112.338   7.9438  1060.32  141.421  1386.88  267.826  934.070  166.529  122.471   13.960  103.727   10.197 18.74316 17.28767 
1 1 1   -1   -5   23 o   71.303   10.716  459.638  118.105  459.638  118.105   0.0000   0.0000   71.303   10.716  ?   ?  0.000000 10.71616 
1 1 1   -1   -5   24 o   75.418   8.2059  497.672   97.118  543.370  138.496  453.459  136.225   75.414   11.909   67.635   13.101 7.779259 17.70470 
1 1 1   -1   -5   25 o   33.329   13.654  106.658  115.734   0.0000   0.0000  106.658  115.734  ?   ?    33.329   13.654 0.000000 13.65430 
1 1 1   -1   -4    1 f  118.449   5.1449  1120.86   97.203  1179.32  148.613  1077.15  128.501  121.124   7.7327  115.823   6.9885 5.300697 10.42275 
1 1 1   -1   -4    2 o  490.859   17.763 19619.81  1390.69 19884.70  2022.43 19382.23  1915.40  487.781   26.089  482.484   24.975 5.297028 36.11607 
1 1 1   -1   -4    3 o  275.594   9.8614  6098.65  433.486  6208.00  635.446  6003.47  592.851  276.618   14.452  272.248   13.696 4.369446 19.91136 
1 1 1   -1   -4    4 o  335.280   12.201  9068.31  652.495  9223.35  955.228  8932.69  893.406  335.492   17.916  330.591   17.001 4.901733 24.69796 
1 1 1   -1   -4    5 o  127.618   5.2962  1302.15  107.807  1323.01  157.234  1283.65  148.099  128.224   7.7240  126.344   7.3811 1.879311 10.68371 
1 1 1   -1   -4    6 o   55.539   4.0692  247.779   35.797  222.151   47.995  279.911   53.740   52.355   5.8472   58.849   5.8007 -6.494259 8.236377 
1 1 1   -1   -4    7 o   91.097   6.2702  668.354   90.553  630.843  119.284  719.372  139.113   88.105   8.5978   93.976   9.4071 -5.871529 12.74423 
1 1 1   -1   -4    8 o  289.209   12.185  6794.08  562.092  7570.93  1187.79  6569.91  638.058  295.578   25.442  283.521   14.109 12.05731 29.09254 
1 1 1   -1   -4    9 o   91.213   6.3110  669.267   91.251  662.466  127.678  676.368  130.465   90.347   8.9790   91.281   9.0814 -0.9341507 12.77084 
1 1 1   -1   -4   10 o  302.132   15.731  7437.29  755.458  8292.01  1308.56  7010.00  925.221  313.208   26.441  291.393   20.028 21.81512 33.16985 
1 1 1   -1   -4   11 o  517.920   41.804 24152.51  3423.99 24152.51  3423.99   0.0000   0.0000  517.920   41.804  ?   ?  0.000000 41.80416 
1 1 1   -1   -4   12 o   60.608   6.2418  296.981   59.477  326.640   91.578  275.343   78.219   63.096   9.3854   57.942   8.7349 5.154228 12.82122 
1 1 1   -1   -4   13 o  358.708   18.598 10657.46  1060.40 12698.15  2064.37  9926.02  1235.92  374.838   34.931  343.037   22.717 31.80157 41.66787 
1 1 1   -1   -4   14 o  209.393   16.552  3646.86  548.313   0.0000   0.0000  3646.86  548.313  ?   ?   209.393   16.552 0.000000 16.55219 
1 1 1   -1   -4   15 o   29.411   8.3800   71.611   41.216   74.604   60.705   69.051   56.139   31.128   10.406   29.964   10.007 1.163946 14.43638 
1 1 1   -1   -4   16 o   92.497   6.6364  693.870   97.259  734.737  147.011  662.060  129.701   94.256   9.9278   89.655   9.2003 4.601799 13.53538 
1 1 1   -1   -4   17 o  132.162   11.705  1473.05  244.181   0.0000   0.0000  1473.05  244.181  ?   ?   132.162   11.705 0.000000 11.70458 
1 1 1   -1   -4   18 o   85.636   6.6202  600.382   89.724  680.433  141.555  546.622  116.003   89.751   10.061   80.732   9.1713 9.019051 13.61411 
1 1 1   -1   -4   19 o   94.291   6.8629  731.249  102.507  812.942  161.279  675.880  132.775   97.519   10.536   89.429   9.4516 8.090492 14.15416 
1 1 1   -1   -4   20 o   90.682   10.207  705.878  145.065   0.0000   0.0000  705.878  145.065  ?   ?    90.682   10.207 0.000000 10.20682 
1 1 1   -1   -4   21 o   55.893   7.3287  262.572   63.761  311.032   93.709  220.795   87.007   59.594   10.227   49.561   11.262 10.03205 15.21266 
1 1 1   -1   -4   22 o  100.512   7.5611  844.678  120.331  1032.44  206.619  748.313  148.023  107.343   12.289   92.882   10.157 14.46151 15.94345 
1 1 1   -1   -4   23 o   35.682   10.268  115.436   61.583  151.939   81.800   67.677   93.565   40.292   11.903   31.481   12.494 8.810652 17.25632 
1 1 1   -1   -4   24 o   39.238   10.905  146.148   70.710  140.395   90.768  155.028  112.776   37.995   12.724   39.473   14.130 -1.478271 19.01424 
1 1 1   -1   -4   25 o   33.484   11.659  112.436   76.372  161.450  104.687   56.670  111.664   38.250   13.622   29.835   12.874 8.414959 18.74254 
1 1 1   -1   -3    2 o  278.919   10.205  6244.31  454.019  6304.60  653.986  6188.21  630.801  278.917   14.753  276.441   14.356 2.476654 20.58462 
1 1 1   -1   -3    3 o  569.622   20.685 26563.64  1879.40 26320.80  2604.22 26827.57  2714.98  559.143   29.302  563.468   30.320 -4.324585 42.16557 
1 1 1   -1   -3    4 o  119.087   7.1706  1138.91  135.568  1023.49  154.245  1530.77  284.215  112.682   8.6480  137.156   13.153 -24.47475 15.74130 
1 1 1   -1   -3    5 f  208.065   7.2414  3466.04  240.319  3245.49  284.301  4018.06  449.789  201.141   8.8616  222.768   12.711 -21.62761 15.49536 
1 1 1   -1   -3    6 o   86.023   8.6613  600.114  117.224  600.114  117.224   0.0000   0.0000   86.023   8.6613  ?   ?  0.000000 8.661320 
1 1 1   -1   -3    7 o  219.191   11.815  3907.09  411.546  3854.16  566.277  3966.34  599.140  215.698   16.587  218.460   17.337 -2.761856 23.99350 
1 1 1   -1   -3    8 o  316.311   16.836  8294.45  846.345  8405.82  1230.49  8194.46  1165.94  311.485   24.977  308.575   23.875 2.909973 34.55241 
1 1 1   -1   -3    9 o  260.069   13.748  5522.30  568.250  6085.68  960.669  5219.09  704.768  267.838   22.701  250.887   17.726 16.95018 28.80154 
1 1 1   -1   -3   10 o  105.104   6.8145  888.073  113.624  1147.87  219.613  793.106  132.777  118.731   11.751   99.070   8.4844 19.66073 14.49368 
1 1 1   -1   -3   11 o  103.218   6.7899  856.092  111.161  979.595  186.524  788.066  138.431  109.864   10.783   98.738   8.8850 11.12601 13.97211 
1 1 1   -1   -3   12 o   86.147   6.5221  597.173   88.953  848.711  177.236  512.479  102.843  102.095   11.061   79.535   8.2257 22.56017 13.78402 
1 1 1   -1   -3   13 o   27.777   8.2964   62.616   39.573   64.702   58.288   60.832   53.898   29.674   10.194   28.689   9.8037 0.9840488 14.14310 
1 1 1   -1   -3   15 o   71.507   6.2652  413.634   70.737  457.199  108.742  381.676   93.136   74.599   9.3440   68.191   8.7660 6.408440 12.81219 
1 1 1   -1   -3   16 o   84.416   6.6147  578.070   88.351  842.208  177.270  490.773  101.911  100.589   11.241   77.322   8.3983 23.26656 14.03190 
1 1 1   -1   -3   17 o  119.673   7.5382  1169.41  143.156  1401.51  256.963  1064.95  172.385  128.430   12.711  113.348   9.6260 15.08211 15.94449 
1 1 1   -1   -3   18 o   74.745   9.1803  468.905  107.146  468.905  107.146   0.0000   0.0000   74.745   9.1803  ?   ?  0.000000 9.180319 
1 1 1   -1   -3   19 o   63.396   6.6962  331.759   66.686  475.978  115.681  259.979   81.612   74.704   9.9564   55.017   9.6522 19.68694 13.86706 
1 1 1   -1   -3   20 f   64.686   10.349  362.735  103.177   0.0000   0.0000  362.735  103.177  ?   ?    64.686   10.349 0.000000 10.34898 
1 1 1   -1   -3   21 o   83.753   6.9856  582.195   92.468  664.743  144.475  524.917  120.347   87.439   10.574   77.995   9.8966 9.443871 14.48275 
1 1 1   -1   -3   22 o   71.766   7.5558  432.243   85.190  602.309  144.774  342.167  105.363   82.534   11.294   62.043   11.052 20.49101 15.80193 
1 1 1   -1   -3   23 o   25.524   9.9455   41.390   58.347   78.912   76.507 -10.7715   90.205   31.405   11.581   25.178   11.193 6.227749 16.10599 
1 1 1   -1   -3   24 o   85.901   8.3467  643.624  112.918  832.453  186.459  534.266  141.898   92.604   12.980   74.626   12.353 17.97781 17.91915 
1 1 1   -1   -3   25 o   39.697   11.931  163.732   81.656  226.323  113.335   96.171  117.749   44.545   14.173   32.902   13.655 11.64375 19.68083 
1 1 1   -1   -2    1 o  244.750   8.9066  4800.70  347.698  4818.91  497.501  4783.32  486.134  244.251   12.815  243.404   12.564 0.8467407 17.94668 
1 1 1   -1   -2    2 o  123.382   5.1160  1216.04  100.681  1190.37  137.762  1245.46  147.507  121.775   7.1236  124.532   7.4606 -2.757263 10.31532 
1 1 1   -1   -2    3 o  530.004   19.140 22910.92  1618.02 22604.98  2223.92 23255.01  2358.47  520.263   26.892  526.549   28.184 -6.285583 38.95503 
1 1 1   -1   -2    4 o  264.670   11.204  5630.12  472.999  5415.01  749.498  5772.50  609.762  257.274   18.386  266.959   14.373 -9.685089 23.33706 
1 1 1   -1   -2    5 f  392.880   30.154 13129.01  1875.20 13129.01  1875.20   0.0000   0.0000  392.880   30.154  ?   ?  0.000000 30.15416 
1 1 1   -1   -2    6 o  123.061   7.3994  1217.46  144.564  1164.95  190.181  1289.33  222.490  119.961   10.031  126.028   11.184 -6.066872 15.02406 
1 1 1   -1   -2    7 o  198.442   10.808  3189.17  340.817  3187.55  481.296  3190.80  482.685  196.842   15.454  196.928   15.492 -0.8601379E-01 21.88199 
1 1 1   -1   -2    8 o   92.601   9.2220  698.155  134.398   0.0000   0.0000  698.155  134.398  ?   ?    92.601   9.2220 0.000000 9.221982 
1 1 1   -1   -2    9 o  127.120   7.6154  1302.06  153.697  1503.13  266.943  1202.34  187.983  135.510   12.491  121.728   9.7641 13.78217 15.85437 
1 1 1   -1   -2   10 o  144.874   8.3079  1689.39  191.175  2038.05  357.978  1550.28  226.120  157.820   14.379  138.407   10.317 19.41302 17.69696 
1 1 1   -1   -2   11 o  276.482   14.136  6197.86  621.312  7874.16  1328.77  5728.80  702.884  305.065   27.607  264.917   16.720 40.14752 32.27558 
1 1 1   -1   -2   12 o  180.942   14.332  2667.26  410.237  2667.26  410.237   0.0000   0.0000  180.942   14.332  ?   ?  0.000000 14.33167 
1 1 1   -1   -2   13 o  183.941   14.596  2768.88  424.712  2768.88  424.712   0.0000   0.0000  183.941   14.596  ?   ?  0.000000 14.59595 
1 1 1   -1   -2   14 o  224.069   11.902  4085.09  423.829  4925.62  823.889  3782.62  494.241  240.805   21.683  214.546   14.528 26.25987 26.10034 
1 1 1   -1   -2   15 o  170.924   9.5400  2372.52  259.049  2842.86  487.655  2187.63  305.757  183.831   16.818  163.322   11.817 20.50890 20.55425 
1 1 1   -1   -2   16 o  144.575   12.341  1741.32  281.861   0.0000   0.0000  1741.32  281.861  ?   ?   144.575   12.341 0.000000 12.34110 
1 1 1   -1   -2   17 o  124.829   7.7498  1273.19  153.540  1694.98  315.398  1142.18  175.775  140.318   14.292  117.516   9.4577 22.80225 17.13765 
1 1 1   -1   -2   18 o   80.352   9.3350  541.582  117.410  541.582  117.410   0.0000   0.0000   80.352   9.3350  ?   ?  0.000000 9.335031 
1 1 1   -1   -2   19 o   60.631   6.7179  303.724   63.875  379.481  100.380  252.175   82.803   66.705   9.7203   54.059   9.9704 12.64548 13.92450 
1 1 1   -1   -2   20 o   42.904   8.3805  157.774   55.293  216.080   81.072  107.064   75.606   49.566   10.577   35.470   11.602 14.09552 15.69969 
1 1 1   -1   -2   21 o  105.152   7.5701  921.159  126.116  1227.54  242.000  806.926  147.767  116.665   13.239   97.086   9.6711 19.57936 16.39546 
1 1 1   -1   -2   22 o   33.598   10.081   98.609   58.332  108.040   77.681   86.416   88.328   35.380   11.769   33.506   12.426 1.873158 17.11492 
1 1 1   -1   -2   23 o   67.476   8.6265  393.890   90.719  640.680  156.301  268.515  111.405   83.447   12.096   52.799   13.250 30.64833 17.94056 
1 1 1   -1   -2   24 o   45.637   10.798  195.998   77.371  163.970   97.608  250.142  126.912   40.638   13.177   48.582   14.932 -7.943321 19.91456 
1 1 1   -1   -2   25 o   33.737   11.955  114.064   80.540  129.989  107.182   93.407  122.067   35.386   13.562   32.882   13.795 2.503864 19.34496 
1 1 1   -1   -1    1 o  317.630   11.529  8112.16  584.102  8101.45  822.898  8123.05  829.229  315.703   16.398  316.085   16.505 -0.3825073 23.26621 
1 1 1   -1   -1    2 o  249.829   9.1407  5003.37  364.241  5074.38  532.139  4940.77  499.626  250.519   13.366  247.353   12.707 3.166138 18.44176 
1 1 1   -1   -1    3 o  169.890   9.3558  2321.22  252.546  2340.46  362.464  2303.06  352.071  169.838   13.491  168.528   13.203 1.309769 18.87698 
1 1 1   -1   -1    4 o  140.097   8.0473  1576.69  179.067  1554.34  246.896  1601.50  260.098  138.615   11.264  140.639   11.701 -2.023499 16.24201 
1 1 1   -1   -1    5 o   60.839   5.5117  298.181   52.904  265.913   68.804  344.850   82.747   57.116   7.7529   65.117   8.1451 -8.001476 11.24502 
1 1 1   -1   -1    6 o  511.979   41.708 23811.07  3376.34 23811.07  3376.34   0.0000   0.0000  511.979   41.708  ?   ?  0.000000 41.70790 
1 1 1   -1   -1    7 o  150.739   8.6216  1831.75  206.429  1998.21  335.086  1729.94  262.062  156.262   13.579  145.897   11.351 10.36591 17.69841 
1 1 1   -1   -1    8 o  137.376   8.0835  1522.95  176.342  1657.59  283.607  1438.09  225.159  142.176   12.638  132.886   10.714 9.290009 16.56821 
1 1 1   -1   -1    9 o  133.213   7.8657  1430.48  166.388  1707.18  303.229  1311.28  199.027  144.222   13.333  127.120   9.8938 17.10186 16.60261 
1 1 1   -1   -1   10 o   68.142   5.8357  374.121   62.814  417.283   96.955  342.899   82.461   71.586   8.6679   64.882   8.1479 6.704437 11.89625 
1 1 1   -1   -1   11 o  280.377   14.476  6377.73  645.172  7591.25  1243.99  5931.23  754.588  300.374   26.228  269.234   17.670 31.14001 31.62485 
1 1 1   -1   -1   12 o  211.775   16.421  3669.62  550.353  3669.62  550.353   0.0000   0.0000  211.775   16.421  ?   ?  0.000000 16.42140 
1 1 1   -1   -1   13 o  204.854   10.827  3393.05  352.498  4615.88  812.474  3109.50  391.238  234.380   21.990  195.603   12.607 38.77673 25.34786 
1 1 1   -1   -1   14 o   98.425   6.8062  780.686  106.194  901.553  176.527  712.137  132.940  105.059   10.683   93.603   9.0158 11.45605 13.97892 
1 1 1   -1   -1   15 o   38.669   10.238  125.681   64.138   0.0000   0.0000  125.681   64.138  ?   ?    38.669   10.238 0.000000 10.23785 
1 1 1   -1   -1   16 o   99.741   6.8892  806.599  108.928  925.941  180.017  737.664  136.817  105.688   10.832   94.757   9.1669 10.93157 14.19012 
1 1 1   -1   -1   17 o   97.525   6.9096  774.907  106.786  1044.63  207.766  678.075  124.487  111.177   11.901   90.621   8.7202 20.55659 14.75396 
1 1 1   -1   -1   18 o   45.155   10.021  176.165   70.290  176.165   70.290   0.0000   0.0000   45.155   10.021  ?   ?  0.000000 10.02107 
1 1 1   -1   -1   19 o   81.604   6.8041  547.849   87.755  686.448  148.121  472.888  108.931   89.603   10.567   74.764   9.3382 14.83854 14.10214 
1 1 1   -1   -1   20 o   75.031   7.1407  466.775   84.426  624.014  142.383  381.514  104.846   84.968   10.746   66.446   10.220 18.52190 14.83007 
1 1 1   -1   -1   21 o   42.810   9.0152  159.436   59.613  191.367   81.656  122.998   87.230   46.173   11.202   37.584   12.470 8.588894 16.76271 
1 1 1   -1   -1   22 o   69.273   7.6953  403.582   83.591  411.511  113.759  394.277  123.240   68.340   10.795   66.069   12.142 2.270714 16.24659 
1 1 1   -1   -1   23 o   33.873   10.922  102.522   67.135  133.810   85.994   53.687  107.433   38.039   12.370   31.495   13.055 6.544395 17.98449 
1 1 1   -1   -1   24 o   79.760   9.1588  565.355  114.404  818.633  191.521  424.844  142.650   90.983   13.616   64.516   14.243 26.46691 19.70460 
1 1 1   -1   -1   25 o   69.708   9.9334  459.607  107.322  748.232  190.822  326.071  129.795   81.351   15.267   53.182   14.773 28.16862 21.24432 
1 1 1   -1    0    2 o  334.108   25.264  9300.06  1336.37   0.0000   0.0000  9300.06  1336.37  ?   ?   334.108   25.264 0.000000 25.26364 
1 1 1   -1    0    3 o  162.865   9.0247  2132.50  233.521  2291.68  373.039  2029.92  299.453  167.924   14.057  158.405   11.940 9.519485 18.44324 
1 1 1   -1    0    4 o  365.283   19.041 10907.63  1105.56 11080.40  1614.86 10755.22  1516.74  363.037   28.107  358.532   26.714 4.505585 38.77702 
1 1 1   -1    0    5 f  500.580   26.421 20940.98  2102.11 21201.53  3051.36 20705.63  2900.06  490.395   39.342  486.519   37.665 3.876221 54.46481 
1 1 1   -1    0    6 o  171.717   13.691  2400.62  371.870  2400.62  371.870   0.0000   0.0000  171.717   13.691  ?   ?  0.000000 13.69099 
1 1 1   -1    0    7 o   46.948   6.4083  179.772   46.734  170.880   65.613  188.928   66.581   45.257   9.3969   47.690   9.0848 -2.432735 13.07036 
1 1 1   -1    0    8 o  138.839   8.1626  1555.98  179.966  1624.26  272.460  1503.13  239.697  140.827   12.252  135.741   11.170 5.085922 16.57939 
1 1 1   -1    0    9 o  274.659   14.391  6174.75  628.274  7170.15  1162.21  5763.76  746.800  288.374   25.531  263.506   17.874 24.86780 31.16622 
1 1 1   -1    0   10 o  186.804   10.157  2815.25  301.497  3220.06  533.990  2625.80  365.293  197.837   17.090  179.774   12.823 18.06363 21.36611 
1 1 1   -1    0   11 o   58.039   6.0288  272.209   54.996  334.444   88.010  232.339   70.443   63.985   8.8614   53.172   8.5994 10.81307 12.34803 
1 1 1   -1    0   12 o  288.737   22.062  6931.96  1008.35  6931.96  1008.35   0.0000   0.0000  288.737   22.062  ?   ?  0.000000 22.06175 
1 1 1   -1    0   13 o  117.349   7.3919  1108.40  137.651  1387.69  258.859  998.293  162.536  130.322   12.611  111.042   9.2614 19.27976 15.64634 
1 1 1   -1    0   14 o   19.322   7.9364   9.6055   39.224   20.909   54.002  -3.0168   57.066   23.489   9.4346   21.587   9.2574 1.901949 13.21782 
1 1 1   -1    0   15 o   44.231   7.4348  161.734   50.590  143.728   69.313  182.262   74.009   41.265   10.504   46.493   10.255 -5.227985 14.68000 
1 1 1   -1    0   16 o   41.772   7.7789  145.743   49.921  189.415   72.483  106.333   68.855   47.283   9.9271   35.853   10.995 11.42974 14.81337 
1 1 1   -1    0   17 o  126.330   7.8939  1306.47  158.264  1612.88  294.476  1182.02  187.671  137.076   13.650  119.228   9.9597 17.84818 16.89736 
1 1 1   -1    0   18 f   42.563   10.264  157.304   68.876  157.304   68.876   0.0000   0.0000   42.563   10.264  ?   ?  0.000000 10.26446 
1 1 1   -1    0   19 o   33.524   9.0435   96.806   49.470  100.398   64.360   91.619   77.339   34.327   10.647   33.816   11.735 0.5103912 15.84518 
1 1 1   -1    0   20 o   40.092   9.2507  139.924   57.952  168.360   80.002  108.528   84.063   43.424   11.404   35.972   12.244 7.452213 16.73214 
1 1 1   -1    0   21 f   59.449   8.1287  299.320   75.059  409.804  112.143  209.658  101.024   68.453   10.615   47.721   12.944 20.73259 16.74006 
1 1 1   -1    0   22 o   33.430   10.656   96.663   64.038  101.699   80.883   88.204  104.833   34.730   12.004   34.790   13.394 -0.6002045E-01 17.98548 
1 1 1   -1    0   23 o   79.300   8.9901  547.794  111.702  827.575  189.878  399.724  138.133   93.614   13.073   63.940   13.938 29.67379 19.10930 
1 1 1   -1    0   24 o   52.778   11.184  264.525   91.227  335.013  122.243  175.921  137.053   57.480   13.554   41.191   15.438 16.28947 20.54366 
1 1 1   -1    1    1 o  341.987   25.905  9763.43  1402.57   0.0000   0.0000  9763.43  1402.57  ?   ?   341.987   25.905 0.000000 25.90505 
1 1 1   -1    1    2 o  108.077   6.6783  937.656  114.560  899.927  152.239  986.912  173.948  105.566   9.1313  110.460   9.9808 -4.893501 13.52765 
1 1 1   -1    1    3 o  127.609   7.5080  1307.68  152.145  1349.48  226.052  1273.07  205.715  129.126   11.083  125.508   10.369 3.618950 15.17720 
1 1 1   -1    1    4 o  193.436   10.450  3012.84  321.233  3263.96  523.026  2860.74  407.055  199.966   16.547  187.829   13.681 12.13663 21.47029 
1 1 1   -1    1    5 o  357.102   18.625 10437.82  1057.19 10974.72  1650.40 10064.22  1376.73  359.769   29.007  347.078   25.037 12.69083 38.31792 
1 1 1   -1    1    6 o  289.341   15.063  6822.73  692.782  7805.87  1252.87  6389.72  831.462  303.223   26.161  278.304   18.842 24.91913 32.23958 
1 1 1   -1    1    7 o  128.091   7.7198  1322.36  156.985  1537.27  274.389  1217.79  191.406  136.989   12.702  122.484   9.8815 14.50437 16.09326 
1 1 1   -1    1    8 o  123.060   10.824  1234.86  210.292   0.0000   0.0000  1234.86  210.292  ?   ?   123.060   10.824 0.000000 10.82379 
1 1 1   -1    1    9 o   97.627   6.5869  767.041  101.970  828.388  157.602  722.868  133.734  100.919   9.9190   94.383   8.9922 6.536690 13.38830 
1 1 1   -1    1   10 o  198.744   10.796  3187.63  340.951  3288.35  510.020  3106.25  458.447  200.455   16.087  195.165   14.838 5.289810 21.88545 
1 1 1   -1    1   11 o  367.237   19.046 11051.83  1111.81 12251.04  1910.95 10438.18  1366.99  377.737   32.018  353.866   24.368 23.87149 40.23633 
1 1 1   -1    1   12 o  121.230   10.676  1191.77  204.323  1191.77  204.323   0.0000   0.0000  121.230   10.676  ?   ?  0.000000 10.67559 
1 1 1   -1    1   13 o  309.932   16.276  7890.89  801.808  8796.03  1388.04  7437.61  982.270  318.870   27.562  298.151   20.785 20.71948 34.52089 
1 1 1   -1    1   14 o  141.222   12.138  1634.01  270.749   0.0000   0.0000  1634.01  270.749  ?   ?   141.222   12.138 0.000000 12.13777 
1 1 1   -1    1   15 o   33.733   8.5663   95.578   46.177   71.945   58.959  133.079   74.269   30.596   10.255   39.807   11.217 -9.210726 15.19781 
1 1 1   -1    1   16 o   91.261   6.8330  676.712   98.742  711.812  143.896  645.476  135.744   92.705   9.8839   88.258   9.8086 4.446655 13.92476 
1 1 1   -1    1   17 o   78.409   6.7572  502.523   83.684  524.266  117.165  479.880  119.565   79.206   9.4614   75.459   10.195 3.746574 13.90891 
1 1 1   -1    1   18 o   98.994   10.106  827.575  157.339  827.575  157.339   0.0000   0.0000   98.994   10.106  ?   ?  0.000000 10.10635 
1 1 1   -1    1   19 o   74.723   7.2157  461.967   84.931  504.431  118.452  417.039  121.841   76.955   9.8783   69.127   11.451 7.828484 15.12330 
1 1 1   -1    1   20 o   65.983   12.478  390.619  126.513   0.0000   0.0000  390.619  126.513  ?   ?    65.983   12.478 0.000000 12.47795 
1 1 1   -1    1   21 o   34.738   10.690  105.135   65.025  117.226   79.613   80.904  112.700   36.678   11.901   34.911   13.757 1.766499 18.19053 
1 1 1   -1    1   22 o   17.625   8.3550 -67.7798   62.928 -62.3689   73.748 -82.2697  120.684   19.860   9.2988   25.658   11.975 -5.797899 15.16118 
1 1 1   -1    1   23 o   83.095   9.3886  607.411  122.252  825.136  188.913  450.533  160.357   93.209   13.066   66.325   15.446 26.88373 20.23108 
1 1 1   -1    1   24 f   26.924   11.190   39.921   79.233   62.328   97.656  -3.2453  135.541   30.291   12.492   29.276   13.304 1.014946 18.24932 
1 1 1   -1    2    1 o  188.836   8.2907  2855.99  249.713  2872.14  309.322  2825.79  423.136  188.875   10.307  186.520   14.333 2.354935 17.65355 
1 1 1   -1    2    2 o  173.297   9.5418  2415.79  262.733  2327.45  345.333  2537.19  404.842  169.491   12.870  176.646   14.496 -7.154999 19.38519 
1 1 1   -1    2    3 o  258.826   13.646  5418.73  561.356  5515.00  821.835  5334.52  768.592  259.044   20.046  255.124   19.024 3.920670 27.63678 
1 1 1   -1    2    4 o  179.940   9.8824  2606.34  282.546  2666.45  416.461  2555.08  384.597  181.047   14.544  177.400   13.698 3.647049 19.97949 
1 1 1   -1    2    5 o  171.858   13.699  2403.87  372.396  2403.87  372.396   0.0000   0.0000  171.858   13.699  ?   ?  0.000000 13.69905 
1 1 1   -1    2    6 o   99.175   6.7018  791.460  105.390  859.280  164.423  744.167  137.304  102.787   10.162   95.783   9.0965 7.004150 13.63870 
1 1 1   -1    2    7 o  131.230   7.8963  1389.14  164.512  1449.48  247.462  1341.35  220.223  133.160   11.772  128.296   10.864 4.863449 16.01914 
1 1 1   -1    2    8 o  138.038   11.804  1555.97  257.389   0.0000   0.0000  1555.97  257.389  ?   ?   138.038   11.804 0.000000 11.80378 
1 1 1   -1    2    9 o  406.471   21.404 13762.45  1382.78 13137.14  1749.40 14803.67  2257.43  391.027   28.239  407.468   35.076 -16.44086 45.03037 
1 1 1   -1    2   10 o   52.397   6.6578  223.140   54.385  190.066   66.657  289.001   94.061   47.903   9.0558   59.129   10.351 -11.22628 13.75284 
1 1 1   -1    2   11 o  317.581   24.212  8422.08  1217.19  8422.08  1217.19   0.0000   0.0000  317.581   24.212  ?   ?  0.000000 24.21154 
1 1 1   -1    2   12 o  273.581   14.513  6095.85  631.027  5976.75  853.668  6239.33  936.948  268.357   20.090  273.362   21.666 -5.004883 29.54683 
1 1 1   -1    2   13 o  180.264   10.017  2628.95  286.868  2455.08  348.289  2995.69  505.849  173.436   12.678  190.085   16.859 -16.64873 21.09425 
1 1 1   -1    2   14 o  134.354   12.085  1482.81  256.207   0.0000   0.0000  1482.81  256.207  ?   ?   134.354   12.085 0.000000 12.08496 
1 1 1   -1    2   15 o  112.188   7.5221  1020.87  133.823  1025.12  184.729  1016.18  194.128  111.546   10.507  110.841   11.131 0.7050934 15.30636 
1 1 1   -1    2   16 o   24.525   8.9920   40.095   46.031   23.762   54.661   79.920   85.356   23.724   9.5051   33.635   12.258 -9.911091 15.51136 
1 1 1   -1    2   17 o  123.528   8.0698  1255.19  158.125  1234.86  211.064  1281.20  238.729  120.925   11.066  122.336   12.406 -1.410843 16.62390 
1 1 1   -1    2   18 o   85.476   7.3158  602.532   98.780  626.616  132.895  572.799  147.660   86.061   9.8592   81.297   11.726 4.764572 15.32038 
1 1 1   -1    2   19 o  119.325   8.1837  1183.67  154.815  1134.05  196.102  1265.75  252.223  115.073   10.811  119.437   13.475 -4.363564 17.27597 
1 1 1   -1    2   20 f   48.398   15.352  219.169  133.041   0.0000   0.0000  219.169  133.041  ?   ?    48.398   15.352 0.000000 15.35151 
1 1 1   -1    2   21 o  103.161   8.5715  896.827  139.762  1038.94  208.082  780.018  188.649  108.177   12.277   92.979   13.082 15.19762 17.94075 
1 1 1   -1    2   22 o   36.314   11.762  117.813   77.792  139.176   89.886   54.061  155.278   39.050   12.643   35.672   15.283 3.377644 19.83501 
1 1 1   -1    2   23 o   24.560   11.088 -21.0308   92.306 -21.0308   92.306   0.0000   0.0000   24.560   11.088  ?   ?  0.000000 11.08781 
1 1 1   -1    2   24 o   28.540   11.679   57.017   84.540  100.967  108.405 -11.2023  135.057   33.496   13.398   28.412   13.050 5.084049 18.70316 
1 1 1   -1    3    1 o  417.403   17.405 14156.83  1158.76 13872.54  1356.19 14925.62  2230.17  411.112   20.749  416.926   33.828 -5.813782 39.68430 
1 1 1   -1    3    2 o  444.326   23.260 16314.13  1642.71 16071.86  2247.20 16592.15  2407.34  433.717   32.725  438.954   34.666 -5.236755 47.67214 
1 1 1   -1    3    3 o  275.280   14.456  6143.43  632.496  5919.03  823.547  6466.14  987.607  268.465   19.362  279.342   22.353 -10.87741 29.57285 
1 1 1   -1    3    4 o  324.549   24.801  8836.68  1274.14  8836.68  1274.14   0.0000   0.0000  324.549   24.801  ?   ?  0.000000 24.80097 
1 1 1   -1    3    5 o  203.993   11.096  3367.00  359.686  3390.78  515.575  3344.44  502.040  203.147   16.042  201.866   15.716 1.281647 22.45768 
1 1 1   -1    3    6 o   58.811   6.6346  280.785   61.148  329.567   92.546  242.988   81.462   63.266   9.4616   54.073   9.8062 9.193199 13.62661 
1 1 1   -1    3    7 o  117.014   10.785  1116.98  199.024   0.0000   0.0000  1116.98  199.024  ?   ?   117.014   10.785 0.000000 10.78490 
1 1 1   -1    3    8 o  186.715   10.320  2819.23  306.140  2667.26  385.083  3080.24  504.671  180.723   13.455  193.165   16.539 -12.44290 21.32139 
1 1 1   -1    3    9 o  208.510   11.264  3510.99  373.227  3301.36  459.167  3919.19  640.743  201.375   14.390  218.074   18.599 -16.69896 23.51587 
1 1 1   -1    3   10 o  160.813   13.075  2099.83  332.463  2099.83  332.463   0.0000   0.0000  160.813   13.075  ?   ?  0.000000 13.07469 
1 1 1   -1    3   11 o  362.594   27.947 11177.95  1603.81 11177.95  1603.81   0.0000   0.0000  362.594   27.947  ?   ?  0.000000 27.94660 
1 1 1   -1    3   12 o  138.544   8.3297  1546.81  183.214  1399.07  204.914  2135.60  409.088  131.459   9.8442  160.815   16.168 -29.35626 18.92887 
1 1 1   -1    3   13 o   85.674   11.940  607.024  158.732   0.0000   0.0000  607.024  158.732  ?   ?    85.674   11.940 0.000000 11.94045 
1 1 1   -1    3   14 o  124.117   12.291  1273.07  240.116   0.0000   0.0000  1273.07  240.116  ?   ?   124.117   12.291 0.000000 12.29053 
1 1 1   -1    3   15 o   91.666   7.2404  683.383  105.000  624.665  124.457  828.388  195.580   87.122   9.0901   99.159   12.654 -12.03708 15.58092 
1 1 1   -1    3   16 o  104.458   7.4830  891.887  123.850  817.820  146.081  1081.21  233.553   99.333   9.3293  112.306   13.296 -12.97260 16.24278 
1 1 1   -1    3   17 o   63.818   7.8751  338.566   78.461  321.112   90.738  390.293  156.208   61.552   9.5520   65.440   15.248 -3.888584 17.99298 
1 1 1   -1    3   18 o   80.689   7.7582  540.131   98.618  546.541  121.929  528.006  167.697   80.313   9.7158   76.464   14.275 3.849083 17.26770 
1 1 1   -1    3   19 o  122.372   8.6082  1252.64  166.950  1231.61  213.092  1286.07  268.649  119.343   11.330  119.224   14.420 0.1185303 18.33909 
1 1 1   -1    3   20 o   28.916   10.772   59.373   66.525   66.011   73.425   28.949  157.193   30.314   11.312   35.237   15.239 -4.923449 18.97888 
1 1 1   -1    3   21 o   86.453   8.7961  634.166  119.603  631.168  143.707  640.924  215.749   84.963   10.852   80.519   17.314 4.443283 20.43352 
1 1 1   -1    3   22 o  144.294   10.330  1835.88  236.165  1938.87  334.906  1734.01  333.078  140.977   15.131  131.598   16.211 9.379013 22.17498 
1 1 1   -1    3   23 o   33.893   13.140   95.765  101.455   95.765  101.455   0.0000   0.0000   33.893   13.140  ?   ?  0.000000 13.14010 
1 1 1   -1    3   24 o   38.705   12.260  155.513   84.879  182.343  120.977  129.502  119.118   40.182   14.601   35.709   14.121 4.472794 20.31197 
1 1 1   -1    4    1 o  189.635   10.355  2897.18  312.033  2946.10  456.401  2854.24  427.570  190.148   15.175  187.336   14.420 2.812057 20.93351 
1 1 1   -1    4    2 o  241.501   18.549  4793.11  709.039  4793.11  709.039   0.0000   0.0000  241.501   18.549  ?   ?  0.000000 18.54874 
1 1 1   -1    4    3 o  353.683   18.623 10286.94  1046.89 10243.07  1466.83 10332.49  1494.60  347.505   26.667  348.700   27.085 -1.194733 38.00963 
1 1 1   -1    4    4 o   59.014   7.0168  282.995   64.754  241.037   83.539  346.151  102.492   53.851   10.097   64.773   10.262 -10.92241 14.39674 
1 1 1   -1    4    5 o  189.620   10.526  2915.04  317.097  2889.20  440.491  2942.85  456.843  187.270   14.869  188.836   15.299 -1.565201 21.33440 
1 1 1   -1    4    6 o  121.603   11.101  1207.22  212.945   0.0000   0.0000  1207.22  212.945  ?   ?   121.603   11.101 0.000000 11.10127 
1 1 1   -1    4    7 o  160.109   9.2522  2070.12  235.272  2220.96  372.224  1969.76  303.612  164.470   14.332  155.409   12.350 9.060837 18.91928 
1 1 1   -1    4    8 o  132.908   8.3162  1422.17  175.409  1583.61  285.503  1324.28  222.316  139.378   12.992  127.770   11.016 11.60792 17.03412 
1 1 1   -1    4    9 o   46.206   9.6621  177.714   68.919  200.959   92.660  148.931  103.107   48.993   11.962   43.129   13.493 5.863514 18.03132 
1 1 1   -1    4   10 o  205.117   11.252  3396.43  366.736  3248.52  471.038  3624.09  584.386  199.676   14.897  210.110   17.600 -10.43385 23.05799 
1 1 1   -1    4   11 o  144.040   8.7791  1672.23  200.735  1551.09  241.849  1940.49  359.893  138.270   11.059  153.787   14.857 -15.51697 18.52085 
1 1 1   -1    4   12 o  240.378   19.203  4831.31  730.125   0.0000   0.0000  4831.31  730.125  ?   ?   240.378   19.203 0.000000 19.20328 
1 1 1   -1    4   13 o  188.262   15.878  2954.23  472.333   0.0000   0.0000  2954.23  472.333  ?   ?   188.262   15.878 0.000000 15.87782 
1 1 1   -1    4   14 o  109.954   7.8322  982.000  136.462  895.862  159.233  1220.23  264.809  104.494   9.6632  120.383   14.056 -15.88883 17.05709 
1 1 1   -1    4   15 o   75.010   7.5628  461.030   89.249  412.649  102.162  616.942  183.397   70.428   9.3237   84.454   14.113 -14.02567 16.91443 
1 1 1   -1    4   16 o   78.522   7.7238  508.162   95.485  459.475  107.710  686.855  206.350   74.082   9.3219   87.770   15.296 -13.68870 17.91250 
1 1 1   -1    4   17 o   93.962   9.9986  745.793  147.548  745.793  147.548   0.0000   0.0000   93.962   9.9986  ?   ?  0.000000 9.998607 
1 1 1   -1    4   18 o  107.124   8.1457  953.350  138.138  872.287  155.498  1256.81  300.858  101.592   9.7146  116.306   16.697 -14.71412 19.31719 
1 1 1   -1    4   19 o   47.518   17.957  196.163  186.238   0.0000   0.0000  196.163  186.238  ?   ?    47.518   17.957 0.000000 17.95690 
1 1 1   -1    4   20 o   29.896   11.184   63.633   71.863   50.728   76.999  150.801  200.110   29.033   11.393   44.824   18.106 -15.79006 21.39236 
1 1 1   -1    4   21 o   45.221   12.037  187.946   88.353  161.206   95.618  344.118  231.079   41.855   12.977   56.417   20.222 -14.56233 24.02800 
1 1 1   -1    4   22 o   91.884   9.5782  743.199  138.311  722.218  163.027  797.090  261.278   88.464   11.852   83.162   19.953 5.301842 23.20733 
1 1 1   -1    4   23 o   29.291   12.041   56.506   90.390   27.762  106.130  132.428  172.484   28.500   12.423   38.251   16.240 -9.751877 20.44676 
1 1 1   -1    5    1 o  282.553   10.337  6427.47  465.851  6334.61  638.365  6533.25  681.362  278.925   14.398  282.967   15.151 -4.041870 20.90134 
1 1 1   -1    5    2 o  151.006   12.703  1860.01  303.124   0.0000   0.0000  1860.01  303.124  ?   ?   151.006   12.703 0.000000 12.70315 
1 1 1   -1    5    3 f  199.316   11.014  3223.02  348.790  3207.87  488.623  3238.76  498.039  197.151   15.668  198.003   15.904 -0.8519135 22.32513 
1 1 1   -1    5    4 o   75.756   7.2845  464.980   86.935  472.726  122.803  457.199  123.085   75.779   10.437   74.448   10.671 1.331161 14.92613 
1 1 1   -1    5    5 o  141.177   12.349  1631.57  275.280   0.0000   0.0000  1631.57  275.280  ?   ?   141.177   12.349 0.000000 12.34908 
1 1 1   -1    5    6 o  185.556   10.407  2785.86  306.780  2988.38  487.899  2653.44  394.529  190.302   16.229  180.086   13.841 10.21625 21.32961 
1 1 1   -1    5    7 o  179.294   10.160  2593.44  289.366  2889.20  487.279  2432.32  359.647  187.599   16.451  172.945   13.136 14.65373 21.05190 
1 1 1   -1    5    8 o  242.549   12.910  4758.66  497.666  5480.85  899.721  4440.29  597.372  256.978   22.167  233.342   16.150 23.63597 27.42645 
1 1 1   -1    5    9 o  138.113   12.478  1550.28  271.904  1550.28  271.904   0.0000   0.0000  138.113   12.478  ?   ?  0.000000 12.47755 
1 1 1   -1    5   10 o  122.124   11.995  1215.35  230.635  1215.35  230.635   0.0000   0.0000  122.124   11.995  ?   ?  0.000000 11.99490 
1 1 1   -1    5   11 f  115.029   8.6204  1069.49  157.010  1085.28  216.435  1051.95  228.117  115.182   11.955  113.156   12.868 2.025696 17.56424 
1 1 1   -1    5   12 o  281.571   15.093  6542.12  675.391  6163.73  827.985  7294.53  1167.55  270.413   19.324  288.569   25.633 -18.15515 32.10122 
1 1 1   -1    5   13 o   94.952   8.2134  733.694  123.168  680.595  149.246  847.086  218.097   90.846   10.493  100.305   14.015 -9.459480 17.50752 
1 1 1   -1    5   14 o  121.985   8.3632  1214.95  161.740  1108.85  188.761  1508.01  313.710  115.803   10.328  132.712   15.088 -16.90905 18.28442 
1 1 1   -1    5   15 o  120.589   8.3797  1194.95  160.175  1094.22  185.568  1489.31  317.224  114.526   10.268  130.286   15.574 -15.76007 18.65386 
1 1 1   -1    5   16 o   26.379   10.403   36.221   64.495   42.590   69.219  -5.7272  177.636   27.669   10.818   36.194   15.916 -8.525503 19.24446 
1 1 1   -1    5   17 o  129.747   8.6648  1400.72  178.286  1269.81  196.706  2003.09  421.965  122.567   10.153  145.276   18.640 -22.70930 21.22601 
1 1 1   -1    5   18 o   72.210   8.7519  440.113   98.743  412.243  108.131  580.034  242.284   69.247   10.086   75.478   19.857 -6.231049 22.27212 
1 1 1   -1    5   19 o   30.506   11.197   69.056   71.404   75.563   75.644   15.836  216.325   31.597   11.536   39.177   17.379 -7.580000 20.85938 
1 1 1   -1    5   20 o   77.638   9.6812  518.171  117.281  556.540  134.701  397.935  238.450   79.779   10.868   60.957   20.622 18.82243 23.31052 
1 1 1   -1    5   21 o   79.022   10.207  551.895  125.650  592.716  144.787  427.364  252.886   80.873   11.553   59.630   21.178 21.24326 24.12429 
1 1 1   -1    5   22 o   79.164   12.600  598.163  153.763  598.163  153.763   0.0000   0.0000   79.164   12.600  ?   ?  0.000000 12.59976 
1 1 1   -1    5   23 o   35.328   12.407  125.548   86.573  171.124  119.731   75.612  125.326   39.445   14.496   32.280   13.778 7.164810 19.99892 
1 1 1   -1    6    1 o  125.867   7.8461  1278.06  156.734  1464.92  260.675  1172.26  196.151  133.712   12.362  120.005   10.349 13.70731 16.12229 
1 1 1   -1    6    2 o  133.000   8.1342  1428.27  171.727  1549.47  267.195  1342.98  224.153  137.495   12.314  128.278   11.064 9.216782 16.55407 
1 1 1   -1    6    3 o  110.519   7.8471  986.602  137.429  1009.67  199.524  965.775  189.565  111.037   11.429  108.654   11.094 2.382339 15.92779 
1 1 1   -1    6    4 o   94.584   7.8455  723.365  117.291  775.384  176.014  681.815  157.308   97.199   11.581   91.186   11.041 6.012299 16.00067 
1 1 1   -1    6    5 o  106.835   8.0451  920.974  136.085  889.359  183.000  960.084  203.541  104.409   11.162  108.346   11.978 -3.937866 16.37263 
1 1 1   -1    6    6 o  122.764   8.4486  1214.17  164.426  1216.16  230.211  1212.10  234.928  122.251   11.959  121.989   12.239 0.2624207 17.11187 
1 1 1   -1    6    7 f  168.796   9.8802  2295.18  264.848  2522.56  431.307  2157.55  335.566  175.742   15.547  163.032   13.013 12.71031 20.27426 
1 1 1   -1    6    8 o  446.397   35.118 17380.70  2480.24 17380.70  2480.24   0.0000   0.0000  446.397   35.118  ?   ?  0.000000 35.11769 
1 1 1   -1    6    9 o  173.102   10.352  2420.10  284.510  2797.33  493.531  2232.34  348.189  184.288   16.981  165.540   13.299 18.74797 21.56903 
1 1 1   -1    6   10 o  103.905   9.2582  875.443  151.829  921.876  218.976  832.453  210.701  105.761   13.273  100.364   13.505 5.396744 18.93562 
1 1 1   -1    6   11 o  140.060   13.875  1619.38  305.879   0.0000   0.0000  1619.38  305.879  ?   ?   140.060   13.875 0.000000 13.87460 
1 1 1   -1    6   12 o  161.978   10.098  2138.82  259.596  2272.17  395.684  2038.05  343.973  164.754   15.230  156.584   13.918 8.169891 20.63101 
1 1 1   -1    6   13 o  109.906   8.9405  989.073  155.370  1095.03  227.647  896.675  212.580  114.229   12.710  103.024   13.243 11.20461 18.35553 
1 1 1   -1    6   14 o   37.177   12.136  113.048   82.746   83.327   96.588  195.025  160.413   34.901   12.984   48.599   16.899 -13.69753 21.31062 
1 1 1   -1    6   15 o   26.514   11.145   14.508   79.937   13.023   89.826   20.161  175.251   27.757   11.749   37.407   16.134 -9.649837 19.95867 
1 1 1   -1    6   16 o   84.796   8.8246  601.534  117.605  591.009  138.918  628.160  220.948   83.143   10.725   81.555   17.509 1.588181 20.53245 
1 1 1   -1    6   17 o  138.859   9.5393  1622.34  209.997  1524.27  247.025  1877.90  398.766  132.785   11.786  140.424   18.234 -7.638138 21.71150 
1 1 1   -1    6   18 o   53.562   20.076  274.205  231.768   0.0000   0.0000  274.205  231.768  ?   ?    53.562   20.076 0.000000 20.07579 
1 1 1   -1    6   19 o   60.690   10.810  323.754  100.808  336.965  111.471  264.450  236.183   61.425   11.807   52.676   20.146 8.748775 23.35066 
1 1 1   -1    6   20 o   94.226   9.3983  763.553  139.365  702.382  154.450  1031.62  323.324   89.095   11.110   96.425   21.563 -7.329308 24.25683 
1 1 1   -1    6   21 o   30.422   12.096   62.361   87.864   55.451   95.358  101.211  226.109   30.454   12.426   40.823   17.954 -10.36934 21.83441 
1 1 1   -1    6   22 o   73.855   10.623  509.645  121.539  582.067  157.169  401.918  191.689   75.816   13.491   56.079   18.480 19.73662 22.88083 
1 1 1   -1    7    1 o  182.205   7.1357  2663.85  207.377  2705.43  301.983  2626.74  285.280  182.711   10.405  180.145   9.9672 2.565948 14.40882 
1 1 1   -1    7    2 o  128.101   6.7572  1318.95  137.578  1303.71  165.133  1353.55  248.752  127.126   8.1875  128.650   12.271 -1.524353 14.75187 
1 1 1   -1    7    3 o   76.177   8.7985  472.292  104.939  499.797  153.807  448.337  143.536   77.563   12.885   73.404   12.721 4.159554 18.10588 
1 1 1   -1    7    4 o  195.582   11.077  3090.86  344.149  3029.02  468.767  3163.16  506.861  192.448   15.400  196.391   16.329 -3.943008 22.44560 
1 1 1   -1    7    5 o  221.074   12.124  3950.12  425.884  3759.04  542.376  4257.38  687.778  214.600   15.960  227.346   19.145 -12.74657 24.92469 
1 1 1   -1    7    6 o   71.263   9.9921  415.591  110.454  449.882  154.312  379.563  158.171   73.495   13.667   67.164   15.128 6.331429 20.38721 
1 1 1   -1    7    7 o   91.356   13.095  687.343  185.351  687.343  185.351   0.0000   0.0000   91.356   13.095  ?   ?  0.000000 13.09472 
1 1 1   -1    7    8 o  354.748   18.771 10377.88  1058.34 11405.58  1784.58  9820.34  1314.44  361.754   31.235  341.300   24.304 20.45383 39.57657 
1 1 1   -1    7    9 f  268.572   14.689  5902.42  626.876  6138.52  952.923  5722.30  832.336  269.490   22.371  261.560   20.105 7.929016 30.07787 
1 1 1   -1    7   10 o   44.430   16.837  121.860  164.018   0.0000   0.0000  121.860  164.018  ?   ?    44.430   16.837 0.000000 16.83677 
1 1 1   -1    7   11 o   88.934   10.484  651.455  145.863  789.773  228.190  555.890  189.673   96.467   15.344   80.626   15.309 15.84046 21.67507 
1 1 1   -1    7   12 o  119.073   9.6926  1164.21  182.488  1361.68  295.897  1043.01  231.827  126.468   14.958  111.243   13.331 15.22495 20.03671 
1 1 1   -1    7   13 o   56.307   13.100  276.734  115.437  358.101  155.180  175.921  172.732   63.398   15.480   47.719   17.430 15.67962 23.31205 
1 1 1   -1    7   14 f  109.031   9.8000  992.767  168.608  1066.58  230.652  908.056  247.092  111.033   13.288  100.696   15.913 10.33657 20.73148 
1 1 1   -1    7   15 f   77.164   12.494  520.933  148.518  520.933  148.518   0.0000   0.0000   77.164   12.494  ?   ?  0.000000 12.49412 
1 1 1   -1    7   16 o   96.391   9.7795  785.741  148.273  785.871  179.778  785.465  262.206   94.986   12.144   89.930   18.881 5.056564 22.44945 
1 1 1   -1    7   17 o   68.643   11.116  411.816  117.549  403.382  133.203  441.509  249.921   66.929   12.946   64.806   21.089 2.123337 24.74539 
1 1 1   -1    7   18 o   58.009   12.231  303.309  109.604  311.113  122.669  272.417  244.065   58.105   13.494   53.335   20.460 4.770187 24.50941 
1 1 1   -1    7   19 o   38.496   13.265  128.658   98.739  141.777  107.398   57.003  251.002   40.122   13.834   42.512   18.796 -2.390003 23.33846 
1 1 1   -1    7   20 o   57.514   12.613  312.498  112.524  307.698  125.061  332.900  257.846   56.045   14.024   53.332   20.872 2.712666 25.14597 
1 1 1   -1    7   21 o   63.524   14.413  411.674  142.689  411.674  142.689   0.0000   0.0000   63.524   14.413  ?   ?  0.000000 14.41331 
1 1 1   -1    8    1 o  104.927   6.4034  884.290  106.656  886.404  128.475  879.603  191.304  104.883   7.7343  103.782   11.765 1.101814 14.07930 
1 1 1   -1    8    2 f   94.302   12.044  728.315  177.017   0.0000   0.0000  728.315  177.017  ?   ?    94.302   12.044 0.000000 12.04379 
1 1 1   -1    8    3 o  234.309   10.153  4410.39  379.442  4803.98  550.162  4053.33  524.015  243.292   14.239  223.250   14.800 20.04199 20.53768 
1 1 1   -1    8    4 o  260.381   14.068  5496.69  582.089  5491.42  821.916  5501.99  824.486  258.080   20.126  258.310   20.171 -0.2303467 28.49438 
1 1 1   -1    8    5 o  317.512   24.536  8438.34  1232.97  8438.34  1232.97   0.0000   0.0000  317.512   24.536  ?   ?  0.000000 24.53631 
1 1 1   -1    8    6 o   75.360   11.922  469.085  138.539  394.277  176.685  588.489  223.222   68.220   16.433   83.399   17.346 -15.17907 23.89386 
1 1 1   -1    8    7 o  184.141   15.948  2790.02  463.790  2790.02  463.790   0.0000   0.0000  184.141   15.948  ?   ?  0.000000 15.94831 
1 1 1   -1    8    8 o   98.489   11.007  793.778  169.956  845.460  237.586  739.615  243.222  100.559   15.295   93.445   16.942 7.113640 22.82487 
1 1 1   -1    8    9 o  133.176   15.093  1477.12  314.938   0.0000   0.0000  1477.12  314.938  ?   ?   133.176   15.093 0.000000 15.09279 
1 1 1   -1    8   10 o   99.221   11.046  812.118  171.843  734.818  230.485  908.869  257.858   92.591   16.196  103.205   16.198 -10.61339 22.90606 
1 1 1   -1    8   11 o  136.892   10.359  1542.96  224.516  1737.26  361.559  1421.02  286.432  142.202   16.231  129.633   14.079 12.56900 21.48683 
1 1 1   -1    8   12 o   45.819   15.146  175.769  128.726  309.650  182.997   44.639  181.108   58.716   17.910   39.784   16.752 18.93241 24.52320 
1 1 1   -1    8   13 o  121.484   10.619  1239.49  203.701  1527.52  331.133  1064.14  258.373  130.837   16.215  109.703   15.172 21.13367 22.20616 
1 1 1   -1    8   14 o   75.493   15.535  520.852  180.818  520.852  180.818   0.0000   0.0000   75.493   15.535  ?   ?  0.000000 15.53462 
1 1 1   -1    8   15 o   36.312   14.270   83.442  120.956   53.565  144.469  153.484  221.198   36.159   15.076   47.046   19.025 -10.88757 24.27367 
1 1 1   -1    8   16 o   58.862   13.456  316.051  123.578  297.943  141.263  375.091  255.082   56.262   15.326   60.416   21.290 -4.154022 26.23256 
1 1 1   -1    8   17 o   95.243   10.555  782.818  157.650  716.039  179.580  1007.23  329.207   89.386   12.975   97.431   21.736 -8.044769 25.31416 
1 1 1   -1    8   18 o   67.581   12.411  411.537  128.855  404.276  144.989  438.826  281.073   65.829   14.224   62.803   22.325 3.025623 26.47127 
1 1 1   -1    8   19 o   82.664   11.960  622.220  153.108  678.156  180.939  481.180  287.315   84.622   13.887   61.973   22.504 22.64883 26.44412 
1 1 1   -1    8   20 o   34.591   14.185   84.465  125.045   84.465  125.045   0.0000   0.0000   34.591   14.185  ?   ?  0.000000 14.18464 
1 1 1   -1    8   21 o   46.487   12.742  223.861   97.295  246.647  130.341  195.187  146.214   46.398   15.236   41.377   15.845 5.021252 21.98177 
1 1 1   -1    9    1 o  165.919   14.609  2245.35  382.677  2245.35  382.677   0.0000   0.0000  165.919   14.609  ?   ?  0.000000 14.60907 
1 1 1   -1    9    2 o  223.065   12.030  4021.53  426.428  4021.53  426.428   0.0000   0.0000  223.065   12.030  ?   ?  0.000000 12.02976 
1 1 1   -1    9    3 o  216.188   9.5488  3753.61  329.265  3651.65  379.648  4063.08  661.433  212.659   11.232  221.948   18.863 -9.289810 21.95376 
1 1 1   -1    9    4 o  225.433   12.761  4121.73  456.961  3969.60  601.291  4329.73  703.058  219.689   17.300  228.592   19.468 -8.902985 26.04375 
1 1 1   -1    9    5 o  411.274   22.061 14151.85  1441.90 13803.76  1929.29 14592.31  2170.21  397.680   30.652  405.109   33.898 -7.429047 45.70134 
1 1 1   -1    9    6 o   96.847   16.120  787.985  240.259  787.985  240.259   0.0000   0.0000   96.847   16.120  ?   ?  0.000000 16.12011 
1 1 1   -1    9    7 o  216.128   18.600  3918.38  634.961   0.0000   0.0000  3918.38  634.961  ?   ?   216.128   18.600 0.000000 18.60033 
1 1 1   -1    9    8 o   39.159   15.821   62.150  152.841   51.541  208.977   74.352  224.115   43.627   18.155   46.081   18.954 -2.454906 26.24644 
1 1 1   -1    9    9 o  115.273   16.730  1139.74  298.616   0.0000   0.0000  1139.74  298.616  ?   ?   115.273   16.730 0.000000 16.72982 
1 1 1   -1    9   10 o  141.171   10.973  1649.92  245.143  1884.40  391.155  1498.25  314.588  147.361   16.951  132.305   15.182 15.05621 22.75572 
1 1 1   -1    9   11 o  126.949   10.953  1346.31  219.603  1519.39  336.409  1217.79  289.890  131.408   16.408  117.881   15.817 13.52721 22.78999 
1 1 1   -1    9   12 o  116.848   11.699  1160.53  215.102  1290.95  313.007  1043.82  296.096  119.544   16.886  106.435   18.089 13.10915 24.74532 
1 1 1   -1    9   13 o  142.873   15.746  1837.25  352.871  1837.25  352.871   0.0000   0.0000  142.873   15.746  ?   ?  0.000000 15.74613 
1 1 1   -1    9   14 o  121.614   11.838  1276.20  226.712  1766.52  387.115  1020.24  279.695  136.727   18.203  104.239   17.438 32.48777 25.20819 
1 1 1   -1    9   15 o   96.899   12.582  828.508  189.866  1011.30  260.634  621.819  277.148  104.098   16.226   76.545   21.703 27.55350 27.09791 
1 1 1   -1    9   16 o   83.283   13.387  626.756  171.803  687.912  215.992  521.421  283.470   84.821   16.559   68.609   22.466 16.21167 27.90962 
1 1 1   -1    9   17 o   56.802   15.246  308.087  141.023  321.519  162.158  266.401  285.678   57.256   16.715   53.515   21.627 3.740826 27.33405 
1 1 1   -1    9   18 o  115.918   11.142  1192.11  203.463  1190.15  251.565  1195.84  345.966  112.234   14.384  102.867   21.765 9.367149 26.08843 
1 1 1   -1    9   19 o   64.453   13.844  407.631  138.078  398.342  165.498  428.908  250.467   61.065   16.569   58.034   21.021 3.030666 26.76622 
1 1 1   -1    9   20 o   39.545   13.841  162.440  107.696  162.101  136.736  162.995  174.784   39.401   15.261   39.860   16.597 -0.4590569 22.54671 
1 1 1   -1   10    1 o   50.106   9.3227  208.169   71.765  269.233   79.949 -45.1345  162.832   57.205   9.0644   34.370   15.171 22.83523 17.67229 
1 1 1   -1   10    2 o  108.844   7.5395  954.423  130.086  983.351  155.203  886.107  238.507  110.274   8.8997  103.324   14.903 6.950218 17.35828 
1 1 1   -1   10    3 f  244.498   10.910  4826.56  425.476  5304.62  622.640  4407.77  582.765  254.341   15.421  231.573   15.873 22.76768 22.13066 
1 1 1   -1   10    4 o   83.922   6.9680  568.642   92.429  527.953   97.364  939.761  294.048   80.737   7.6520  105.236   18.175 -24.49886 19.72035 
1 1 1   -1   10    5 f  136.713   16.813  1566.54  358.898   0.0000   0.0000  1566.54  358.898  ?   ?   136.713   16.813 0.000000 16.81299 
1 1 1   -1   10    6 o   81.146   13.860  554.377  172.943  464.840  222.275  691.732  275.304   73.010   18.929   88.883   19.913 -15.87308 27.47441 
1 1 1   -1   10    7 o   59.965   16.293  311.211  159.900  282.904  209.152  351.028  248.058   58.330   19.307   64.203   21.016 -5.872639 28.53852 
1 1 1   -1   10    8 f   46.929   19.745   64.531  251.268   0.0000   0.0000   64.531  251.268  ?   ?    46.929   19.745 0.000000 19.74472 
1 1 1   -1   10    9 f  172.579   11.741  2483.46  321.276  2437.20  429.764  2542.07  483.712  167.673   16.274  169.657   18.157 -1.983139 24.38301 
1 1 1   -1   10   10 o   94.138   13.269  764.123  193.714  679.213  245.572  903.992  315.180   85.772   18.494   97.612   20.875 -11.83983 27.88942 
1 1 1   -1   10   11 o   64.121   20.744  397.366  242.009  397.366  242.009   0.0000   0.0000   64.121   20.744  ?   ?  0.000000 20.74390 
1 1 1   -1   10   12 o   74.749   15.505  512.089  178.800  489.960  231.000  545.159  282.396   70.466   19.756   72.668   22.264 -2.202454 29.76517 
1 1 1   -1   10   13 o   59.315   18.192  340.003  188.495  433.461  245.489  205.756  294.225   65.332   20.867   52.583   21.683 12.74906 30.09320 
1 1 1   -1   10   14 o   59.803   23.044  364.442  310.561   0.0000   0.0000  364.442  310.561  ?   ?    59.803   23.044 0.000000 23.04434 
1 1 1   -1   10   15 o   41.419   16.946  109.130  177.952  213.722  217.386 -103.3249  309.824   49.405   19.212   41.257   19.232 8.148281 27.18402 
1 1 1   -1   10   16 o   31.080   14.251 -63.7591  160.119 -58.3286  184.217 -80.5382  323.812   33.555   15.349   42.429   19.739 -8.873783 25.00475 
1 1 1   -1   10   17 o   74.397   15.616  542.270  179.406  625.478  227.833  406.471  291.061   76.840   18.754   58.592   22.375 18.24829 29.19491 
1 1 1   -1   10   18 o   98.727   11.922  898.563  183.936  1134.87  276.076  709.942  246.653  104.100   17.230   78.621   19.707 25.47932 26.17683 
1 1 1   -1   10   19 o   29.311   12.705   33.714  109.749   75.823  142.610 -27.4449  171.869   34.098   14.629   31.129   14.448 2.968744 20.56084 
1 1 1   -1   11    1 o  236.415   12.961  4563.88  486.894  4425.66  633.192  4763.84  761.597  230.695   17.335  237.630   20.288 -6.935349 26.68508 
1 1 1   -1   11    2 o  184.788   9.1948  2754.31  271.009  2731.50  328.381  2803.02  479.907  183.167   11.295  183.437   16.581 -0.2701263 20.06297 
1 1 1   -1   11    3 o   51.320   9.3448  219.147   73.676  237.506   78.274   76.506  218.184   53.442   9.5322   45.816   18.756 7.625916 21.03964 
1 1 1   -1   11    4 o  152.833   8.8231  1892.96  214.168  1857.59  253.509  1981.14  400.266  150.863   10.603  153.352   16.631 -2.488556 19.72290 
1 1 1   -1   11    5 o  202.167   10.064  3324.63  324.513  3618.43  444.715  2990.00  474.604  208.946   13.415  188.391   15.944 20.55457 20.83669 
1 1 1   -1   11    6 o   45.211   17.368  130.095  176.036  246.891  234.535 -20.6000  266.406   56.136   20.340   44.437   19.517 11.69897 28.18934 
1 1 1   -1   11    7 o   40.410   16.702   60.898  175.129   85.034  242.150   34.428  253.585   46.832   19.521   45.302   19.473 1.529343 27.57317 
1 1 1   -1   11    8 o   52.752   17.344  242.358  168.889  250.711  217.447  229.656  268.128   54.665   19.614   55.207   21.373 -0.5422745 29.00935 
1 1 1   -1   11    9 o   47.339   18.073  167.221  189.876  195.431  238.112  117.958  314.663   51.309   20.064   51.278   21.857 0.3121948E-01 29.66980 
1 1 1   -1   11   10 o  176.796   13.285  2709.89  371.888  2969.68  549.852  2490.85  504.880  176.856   19.834  161.681   20.005 15.17479 28.17031 
1 1 1   -1   11   11 o   84.860   15.911  662.479  207.450  636.615  258.642  709.129  347.358   79.898   20.265   80.419   24.701 -0.5211258 31.94989 
1 1 1   -1   11   12 o   38.753   17.104   7.6240  206.916 -34.8183  262.382   77.433  336.503   41.079   18.606   49.061   21.724 -7.981396 28.60266 
1 1 1   -1   11   13 o   47.586   21.451   41.842  343.990   0.0000   0.0000   41.842  343.990  ?   ?    47.586   21.451 0.000000 21.45091 
1 1 1   -1   11   14 o   84.379   17.800  699.190  232.027  748.882  296.799  621.088  372.093   83.036   22.042   71.362   25.653 11.67399 33.82157 
1 1 1   -1   11   15 o   63.848   19.039  420.957  208.525  513.210  255.853  238.436  359.878   68.654   21.218   53.852   23.174 14.80223 31.42040 
1 1 1   -1   11   16 o   76.165   17.826  601.247  212.732  845.460  297.252  344.850  304.577   85.898   21.691   55.204   22.324 30.69423 31.12653 
1 1 1   -1   11   17 o   31.869   14.102   15.870  141.587 -12.8282  192.192   49.931  209.380   34.376   15.707   37.927   16.944 -3.550312 23.10407 
1 1 1   -1   11   18 o   42.582   14.909  193.012  124.963  185.920  171.497  201.041  182.462   41.817   16.807   42.813   17.291 -0.9959641 24.11310 
1 1 1   -1   12    1 o   73.225   7.3225  436.069   84.376  406.454   89.555  670.108  251.759   70.510   8.1106   87.425   18.625 -16.91405 20.31401 
1 1 1   -1   12    2 o   32.940   10.220   88.202   59.294   64.591   61.185  452.483  240.334   29.780   10.432   71.263   20.212 -41.48340 22.74498 
1 1 1   -1   12    3 o   30.295   10.194   70.606   58.260   59.419   59.984  256.890  244.781   28.937   10.310   57.256   20.775 -28.31879 23.19240 
1 1 1   -1   12    4 o  101.712   11.071  860.958  176.712  860.958  176.712   0.0000   0.0000  101.712   11.071  ?   ?  0.000000 11.07137 
1 1 1   -1   12    5 o   79.375   8.9084  520.601  110.839  564.797  122.819  326.640  257.296   82.522   9.5047   61.176   21.394 21.34611 23.41058 
1 1 1   -1   12    6 o   71.036   17.164  459.479  192.303  431.835  256.311  495.082  290.871   67.632   21.292   71.650   22.696 -4.018448 31.12016 
1 1 1   -1   12    7 o   43.558   19.113   14.300  254.934   14.300  254.934   0.0000   0.0000   43.558   19.113  ?   ?  0.000000 19.11253 
1 1 1   -1   12    8 f   36.368   16.359 -44.9469  198.797 -54.5972  245.313 -26.4856  339.299   39.835   18.021   46.947   21.220 -7.112278 27.83991 
1 1 1   -1   12    9 o   38.365   16.690   20.810  190.762 -48.8253  237.481  147.468  320.280   39.139   17.716   51.516   22.007 -12.37694 28.25216 
1 1 1   -1   12   10 o   99.713   15.346  905.492  236.239  912.934  300.364  893.423  382.522   95.872   20.276   89.096   25.576 6.775986 32.63795 
1 1 1   -1   12   11 o   52.679   23.546  119.503  404.887   0.0000   0.0000  119.503  404.887  ?   ?    52.679   23.546 0.000000 23.54600 
1 1 1   -1   12   12 o   47.218   19.377  162.607  233.564  364.279  285.640 -244.2891  405.730   59.224   22.270   43.325   20.727 15.89890 30.42253 
1 1 1   -1   12   13 o   53.318   19.808  276.390  224.648  283.961  271.354  259.898  400.508   54.348   21.369   55.779   24.224 -1.431011 32.30236 
1 1 1   -1   12   14 o   98.697   17.542  955.226  266.042  1139.74  348.639  697.992  411.643  102.706   21.948   72.726   26.854 29.98016 34.68195 
1 1 1   -1   12   15 f   45.662   17.839  195.938  188.085  182.993  253.868  211.690  280.040   46.581   19.735   48.470   20.639 -1.889812 28.55626 
1 1 1   -1   12   16 o   39.846   17.726   80.733  226.607   80.733  226.607   0.0000   0.0000   39.846   17.726  ?   ?  0.000000 17.72644 
1 1 1   -1   12   17 o   25.812   11.994 -47.3138  118.965 -51.4755  173.721 -43.6387  163.250   30.350   14.230   29.863   13.934 0.4870567 19.91583 
1 1 1   -1   13    1 o  120.930   9.1545  1202.08  175.269  1252.29  219.488  1113.73  291.169  122.478   11.365  112.606   16.719 9.872185 20.21588 
1 1 1   -1   13    2 o  153.194   8.3224  1919.08  202.592  1835.74  224.196  2290.06  473.016  149.281   9.4647  159.657   18.944 -10.37555 21.17707 
1 1 1   -1   13    3 f   68.934   22.190  453.053  277.185  453.053  277.185   0.0000   0.0000   68.934   22.190  ?   ?  0.000000 22.18987 
1 1 1   -1   13    4 o  105.544   20.189  1050.32  327.495  1050.32  327.495   0.0000   0.0000  105.544   20.189  ?   ?  0.000000 20.18936 
1 1 1   -1   13    5 o   27.411   10.219   49.794   59.890   40.999   60.995  285.912  316.051   26.489   10.211   58.494   23.042 -32.00562 25.20313 
1 1 1   -1   13    6 f  106.562   22.944  1153.56  378.448   0.0000   0.0000  1153.56  378.448  ?   ?   106.562   22.944 0.000000 22.94442 
1 1 1   -1   13    7 f   56.071   19.198  296.895  206.683  284.774  263.188  316.397  333.840   56.080   21.310   59.123   23.557 -3.043686 31.76507 
1 1 1   -1   13    8 o   45.655   18.340  144.860  204.076   9.4057  247.904  429.640  359.453   41.840   18.580   64.272   24.785 -22.43180 30.97616 
1 1 1   -1   13    9 o   52.711   23.544  116.495  404.057   0.0000   0.0000  116.495  404.057  ?   ?    52.711   23.544 0.000000 23.54394 
1 1 1   -1   13   10 o   38.830   17.500 -20.3170  228.798   27.965  282.596 -112.1860  389.814   43.973   19.662   45.487   21.324 -1.513885 29.00499 
1 1 1   -1   13   11 o   64.883   20.880  449.769  245.448  510.690  306.920  341.680  408.820   66.996   23.370   58.786   24.982 8.209545 34.20916 
1 1 1   -1   13   12 o   68.635   20.958  507.706  250.487  381.107  293.897  843.834  478.886   59.579   22.547   77.655   28.906 -18.07607 36.66014 
1 1 1   -1   13   13 o   37.882   17.402 -46.4131  240.264 -117.0637  290.885  105.276  426.226   38.965   18.315   50.481   23.185 -11.51554 29.54691 
1 1 1   -1   13   14 o   31.370   14.394 -42.3755  163.719 -79.6520  257.890 -17.2100  211.895   36.794   17.279   35.953   16.452 0.8406830 23.85848 
1 1 1   -1   13   15 o   48.003   20.288  257.784  267.225  257.784  267.225   0.0000   0.0000   48.003   20.288  ?   ?  0.000000 20.28799 
1 1 1   -1   13   16 o   24.475   11.407 -49.5313  108.923 -26.6076  157.657 -70.4658  150.662   29.814   13.838   27.633   13.048 2.180534 19.01908 
1 1 1   -1   14    1 o   88.427   8.2875  647.501  115.526  654.354  126.693  613.690  281.419   88.569   9.0975   78.391   21.745 10.17716 23.57124 
1 1 1   -1   14    2 o  102.869   10.181  891.519  164.852  891.519  164.852   0.0000   0.0000  102.869   10.181  ?   ?  0.000000 10.18079 
1 1 1   -1   14    3 o   43.791   10.328  166.820   70.972  167.479   72.902  154.865  310.491   43.826   10.555   51.621   21.846 -7.794819 24.26196 
1 1 1   -1   14    4 o   97.075   9.6885  794.308  148.010  916.793  168.998  391.025  306.652  103.981   10.326   62.551   23.162 41.43056 25.35916 
1 1 1   -1   14    5 o   74.872   9.1065  472.785  106.513  467.929  112.405  515.487  333.346   74.203   9.7319   68.935   24.333 5.268089 26.20700 
1 1 1   -1   14    6 o   64.728   10.156  360.197  101.405  376.257  106.250  196.082  339.658   66.057   10.431   53.446   22.743 12.61015 25.02107 
1 1 1   -1   14    7 o  134.555   14.071  1622.99  297.516  2447.77  468.546  1065.77  385.119  158.928   18.851   97.774   24.690 61.15366 31.06342 
1 1 1   -1   14    8 o   53.086   20.838  258.175  257.643  305.097  320.473  172.425  433.231   56.564   22.890   54.390   24.330 2.174923 33.40545 
1 1 1   -1   14    9 o   79.616   20.518  667.442  262.188  646.939  321.070  708.479  454.243   74.620   23.867   72.808   27.917 1.811523 36.72862 
1 1 1   -1   14   10 o   71.837   21.799  568.930  271.625  730.835  339.829  282.497  452.005   78.510   24.484   57.170   25.253 21.34070 35.17376 
1 1 1   -1   14   11 o   65.418   21.792  478.873  266.283  503.861  330.207  432.404  450.296   65.093   24.048   61.170   26.112 3.923210 35.49870 
1 1 1   -1   14   12 o   46.236   18.760  191.266  215.859  257.784  299.803  119.665  311.048   51.101   21.537   46.123   20.625 4.978394 29.82046 
1 1 1   -1   14   13 o   40.545   18.497   45.931  265.208   45.931  265.208   0.0000   0.0000   40.545   18.497  ?   ?  0.000000 18.49653 
1 1 1   -1   14   14 o   40.234   15.171  159.011  132.744  254.207  261.621  126.006  154.047   46.934   19.966   38.379   15.742 8.554241 25.42514 
1 1 1   -1   14   15 o   27.742   12.171   25.116  103.335  -7.2750  141.203   62.466  151.628   29.102   13.358   33.061   14.614 -3.958920 19.79916 
1 1 1   -1   15    1 o  129.468   9.4205  1409.07  193.204  1386.64  221.816  1479.55  393.275  127.230   11.040  121.401   21.074 5.829559 23.79080 
1 1 1   -1   15    2 o   40.271   10.588  142.438   68.909  142.346   70.598  144.297  316.963   40.233   10.782   50.493   21.739 -10.25996 24.26585 
1 1 1   -1   15    3 o   98.830   10.181  832.530  158.192  916.186  181.199  564.426  324.384  103.039   11.206   71.167   24.052 31.87174 26.53476 
1 1 1   -1   15    4 o   70.395   10.239  426.799  111.591  466.791  117.811   77.799  348.026   73.631   10.314   49.052   21.884 24.57862 24.19328 
1 1 1   -1   15    5 o   45.002   19.497   90.306  258.229  178.685  349.573 -15.8442  383.110   52.124   22.634   47.451   21.863 4.672958 31.46904 
1 1 1   -1   15    6 o   51.000   11.190  231.631   88.530  233.190   90.983  203.886  383.787   51.064   11.453   53.634   23.494 -2.569771 26.13689 
1 1 1   -1   15    7 o   45.286   11.491  184.615   83.141  179.609   84.900  301.683  410.562   44.590   11.766   57.013   24.643 -12.42257 27.30760 
1 1 1   -1   15    8 o   85.900   29.159  1031.62  476.753   0.0000   0.0000  1031.62  476.753  ?   ?    85.900   29.159 0.000000 29.15866 
1 1 1   -1   15    9 o   49.245   20.320  201.302  258.581  114.625  311.041  395.252  465.275   47.464   20.958   59.949   26.072 -12.48548 33.45146 
1 1 1   -1   15   10 o   62.636   21.409  455.391  257.020  395.659  332.782  543.696  404.619   57.831   23.353   63.269   25.679 -5.437958 34.71005 
1 1 1   -1   15   11 o   45.317   19.797  164.702  270.873  164.702  270.873   0.0000   0.0000   45.317   19.797  ?   ?  0.000000 19.79704 
1 1 1   -1   15   12 o   29.936   13.206   14.377  123.219 -171.6121  281.879   58.312  137.002   34.853   16.827   33.602   14.375 1.250446 22.13119 
1 1 1   -1   15   13 o   34.252   13.906   98.164  118.696   81.050  205.436  106.739  145.425   36.954   16.625   35.918   15.062 1.036072 22.43339 
1 1 1   -1   16    1 o  112.449   11.324  1101.20  200.338  1101.20  200.338   0.0000   0.0000  112.449   11.324  ?   ?  0.000000 11.32378 
1 1 1   -1   16    2 o   61.263   10.252  327.010   96.638  329.776  100.349  291.684  358.670   61.333   10.644   56.011   23.579 5.322464 25.87019 
1 1 1   -1   16    3 o   65.722   9.8779  373.673  100.345  368.592  103.619  450.289  402.346   65.033   10.335   62.387   25.497 2.646667 27.51238 
1 1 1   -1   16    4 f   50.531   20.843  217.514  271.948  258.516  384.730  176.571  384.457   54.749   23.759   52.060   23.128 2.689106 33.15733 
1 1 1   -1   16    5 o   46.981   11.292  198.611   83.567  198.194   85.431  207.869  402.289   46.847   11.515   53.381   23.689 -6.534573 26.33957 
1 1 1   -1   16    6 o   29.319   11.481   53.186   78.049   59.146   79.418 -115.1939  422.155   30.056   11.633   45.818   21.696 -15.76169 24.61840 
1 1 1   -1   16    7 o   44.263   12.641  180.382   93.675  189.486   95.768 -21.1202  450.552   45.303   12.727   48.378   22.757 -3.074654 26.07432 
1 1 1   -1   16    8 o   43.152   18.760  110.348  240.696  248.191  308.378 -104.5443  385.036   50.846   21.655   42.993   20.463 7.852783 29.79356 
1 1 1   -1   16    9 o   78.509   12.256  572.396  148.459  572.396  148.459   0.0000   0.0000   78.509   12.256  ?   ?  0.000000 12.25601 
1 1 1   -1   16   10 o   27.972   12.691 -21.6495  122.704  180.961  244.539 -89.8301  141.856   44.222   19.066   26.977   12.714 17.24491 22.91684 
1 1 1   -1   16   11 f   35.869   14.282  113.665  122.626  128.933  232.706  107.796  144.284   40.220   17.923   36.282   15.091 3.937553 23.43036 
1 1 1   -1   16   12 o   35.227   13.499  123.408  106.162  145.110  155.503  104.463  145.289   37.582   15.652   34.882   14.860 2.699524 21.58277 
1 1 1   -1   17    1 o   29.856   10.885   67.749   67.313   68.914   68.334   29.599  390.965   30.079   10.967   47.556   21.973 -17.47718 24.55773 
1 1 1   -1   17    2 o   86.304   10.338  647.542  139.475  694.022  148.769  310.056  400.875   89.143   10.675   56.146   24.309 32.99710 26.54986 
1 1 1   -1   17    3 o   52.962   23.863  196.163  425.099   0.0000   0.0000  196.163  425.099  ?   ?    52.962   23.863 0.000000 23.86278 
1 1 1   -1   17    4 o   45.293   20.052   97.246  286.575  258.678  394.058 -83.9769  417.514   53.829   23.687   45.595   21.587 8.233875 32.04793 
1 1 1   -1   17    5 o   42.997   20.327 -78.2863  367.691 -78.2863  367.691   0.0000   0.0000   42.997   20.327  ?   ?  0.000000 20.32699 
1 1 1   -1   17    6 o   57.597   11.167  303.130   98.885  303.130   98.885   0.0000   0.0000   57.597   11.167  ?   ?  0.000000 11.16686 
1 1 1   -1   17    7 o   31.971   11.237   88.049   71.028   93.811   81.164   69.206  146.779   33.102   11.970   35.122   14.948 -2.019394 19.15020 
1 1 1   -1   17    8 o   37.512   15.130  118.933  139.516   0.0000   0.0000  118.933  139.516  ?   ?    37.512   15.130 0.000000 15.13015 
1 1 1   -1   17    9 o   38.866   12.392  149.864   86.598  266.798  112.278 -21.8356  136.054   50.776   13.594   28.593   13.120 22.18260 18.89254 
1 1 1   -1   17   10 o   31.260   11.791   89.132   80.210  109.747   99.198   50.199  136.324   33.813   13.026   31.346   13.856 2.467150 19.01731 
1 1 1   -1   18    1 o   38.784   11.642  137.926   77.781  144.243   79.404 -11.9665  386.777   39.582   11.736   44.653   21.029 -5.070301 24.08246 
1 1 1   -1   18    2 o   42.559   11.816  169.619   83.061  159.012   86.320  302.171  305.141   41.127   12.246   51.665   21.749 -10.53840 24.95993 
1 1 1   -1   18    3 o   42.431   11.772  169.948   82.475  199.580   89.588   5.2646  211.200   45.816   12.085   36.253   16.526 9.563465 20.47320 
1 1 1   -1   18    4 o   49.772   10.862  229.728   83.807  260.721   97.096  139.176  165.968   52.420   11.886   40.081   16.378 12.33897 20.23679 
1 1 1   -1   18    5 f   32.784   11.021   97.156   68.101  105.833   77.195   66.702  144.621   34.066   11.730   34.348   14.734 -0.2820969 18.83258 
1 1 1   -1   18    6 o   27.190   10.653   52.340   67.224   60.711   77.227   26.160  136.575   28.890   11.387   31.180   13.822 -2.290554 17.90801 
1 1 1   -1   18    7 o   36.949   12.209  137.177   83.639  252.093  105.668 -55.5971  136.860   49.017   13.215   26.826   12.594 22.19075 18.25505 
1 1 1   -1   18    8 o   51.517   12.660  277.914  103.291  577.514  161.480   70.450  134.376   72.684   14.438   32.116   13.989 40.56863 20.10333 
1 1 1   -1   19    1 o   31.961   11.476   90.302   74.453   96.821   81.351   56.678  184.754   32.956   11.973   35.701   15.935 -2.744160 19.93218 
1 1 1   -1   19    2 o   33.062   14.859   29.583  163.615   0.0000   0.0000   29.583  163.615  ?   ?    33.062   14.859 0.000000 14.85900 
1 1 1   -1   19    3 o   57.045   11.550  316.048  101.484  517.356  138.097   79.693  149.637   72.425   12.400   34.321   14.856 38.10420 19.35110 
1 1 1   -1   19    4 o   43.524   11.854  192.893   84.524  236.973  103.546  104.869  146.324   47.082   13.236   34.871   14.885 12.21038 19.91931 
1 1 1   -1   19    5 o   31.155   11.112   92.863   69.694  125.002   83.344   18.129  127.091   34.923   12.178   28.714   12.982 6.208460 17.80052 
1 1 1    0  -20    1 o   24.457   10.104   35.334   64.044 -27.9733  138.321   52.608   72.255   27.461   12.818   26.868   10.870 0.5928249 16.80637 
1 1 1    0  -20    2 o   49.590   10.650  240.383   81.724  134.135  159.167  278.420   95.235   36.451   15.541   52.509   11.673 -16.05891 19.43704 
1 1 1    0  -20    3 o   32.354   9.7705  100.132   54.662  102.152   83.690   98.629   72.188   32.552   12.091   31.989   11.320 0.5625553 16.56285 
1 1 1    0  -20    4 o   39.218   9.3362  145.572   57.560  219.154   94.490  102.157   72.580   45.594   12.582   32.419   11.362 13.17449 16.95269 
1 1 1    0  -20    5 o   48.100   8.5049  211.862   62.863  274.413  103.135  174.885   79.296   51.002   12.721   41.352   11.568 9.649403 17.19431 
1 1 1    0  -20    6 o   24.842   9.4406   49.347   51.659   62.258   79.587   39.946   67.909   28.226   11.413   25.228   10.412 2.998135 15.44826 
1 1 1    0  -20    7 o   45.288   8.6952  191.086   60.527  257.218   98.359  150.781   76.787   49.044   12.528   38.021   11.602 11.02374 17.07544 
1 1 1    0  -20    8 o   33.615   9.6371  110.741   54.342  161.844   82.987   72.380   71.902   38.744   12.102   28.488   11.057 10.25681 16.39266 
1 1 1    0  -20    9 o   46.537   8.3481  201.411   59.689  226.991   87.971  179.589   81.254   46.131   11.883   40.906   11.801 5.224789 16.74714 
1 1 1    0  -19    1 o   74.425   11.180  512.402  128.614  206.487  215.167  682.465  160.428   44.566   18.474   84.993   12.182 -40.42685 22.12918 
1 1 1    0  -19    2 o   22.131   9.7997  -7.1335   68.477  116.820  246.549 -17.4945   71.282   41.309   18.426   21.809   9.8041 19.50031 20.87152 
1 1 1    0  -19    3 o   52.288   11.382  257.613   92.235   79.010  274.289  280.384   97.938   40.875   18.709   54.433   11.633 -13.55803 22.03099 
1 1 1    0  -19    4 f   24.810   10.418   23.544   69.722   31.518  304.662   23.104   71.622   40.435   18.922   25.008   10.533 15.42755 21.65600 
1 1 1    0  -19    5 o   41.908   11.951  169.650   83.793  157.060  310.857  170.637   87.014   44.030   20.062   41.889   12.249 2.141129 23.50614 
1 1 1    0  -19    6 o   25.827   10.592   35.288   69.743  100.155  320.449   32.062   71.455   42.321   19.671   25.718   10.652 16.60327 22.37045 
1 1 1    0  -19    7 o   36.868   9.7620  125.754   58.311  177.434   90.403   88.936   76.305   42.350   12.514   31.899   11.595 10.45110 17.06027 
1 1 1    0  -19    8 o   56.915   7.9673  284.086   70.346  392.777  125.522  234.318   84.938   62.868   12.949   49.621   11.019 13.24723 17.00239 
1 1 1    0  -19    9 o   34.284   9.3943  109.064   52.893  101.909   81.203  114.337   69.710   33.196   11.978   34.614   11.126 -1.417622 16.34812 
1 1 1    0  -19   10 o   37.759   9.2847  132.983   55.528  166.809   87.050  109.777   72.103   40.452   12.355   33.781   11.340 6.671227 16.77069 
1 1 1    0  -19   12 o   42.336   8.7367  168.678   57.040  166.722   83.340  170.402   78.234   39.342   12.101   40.247   11.570 -0.9041977 16.74276 
1 1 1    0  -19   13 o   42.547   9.0004  173.862   59.173  211.890   84.604  137.447   82.791   44.408   11.759   35.374   12.149 9.034008 16.90776 
1 1 1    0  -18    1 o   48.991   11.133  217.509   85.016  274.205  424.348  215.138   86.775   54.073   24.142   48.595   11.393 5.477928 26.69525 
1 1 1    0  -18    2 o   31.585   9.9255   86.266   55.726   79.090   82.543   92.275   75.538   32.183   11.997   33.229   11.594 -1.045845 16.68356 
1 1 1    0  -18    3 o   27.443   9.7158   58.881   53.183   49.189   82.081   65.894   69.822   29.162   11.660   29.738   11.044 -0.5756893 16.06033 
1 1 1    0  -18    4 o   39.704   9.4625  139.692   59.075  153.736   89.669  128.922   78.525   40.905   12.548   37.835   11.765 3.070026 17.20042 
1 1 1    0  -18    5 o   51.353   7.8928  225.375   62.580  261.036   96.885  199.846   81.974   53.441   11.691   46.888   11.128 6.552444 16.14063 
1 1 1    0  -18    6 o   54.420   7.8561  252.763   66.217  391.750  114.145  182.267   81.293   65.989   11.248   44.591   11.389 21.39764 16.00731 
1 1 1    0  -18    7 f   52.845   7.6915  238.427   62.929  294.803   99.963  201.419   80.991   56.844   11.422   46.982   11.002 9.862648 15.85836 
1 1 1    0  -18    8 o   39.412   8.9459  137.803   54.950  160.837   83.298  120.056   73.117   41.498   11.942   36.348   11.361 5.149887 16.48222 
1 1 1    0  -18    9 o   37.152   9.1211  123.850   53.652  116.000   79.710  130.352   72.547   35.690   11.924   37.519   11.239 -1.828491 16.38589 
1 1 1    0  -18   10 o   18.185   8.4910 -46.5801   60.791 -112.9176  380.433 -44.8418   61.582   40.099   19.405   18.435   8.5871 21.66373 21.22030 
1 1 1    0  -18   11 o   41.379   11.504  164.806   78.674   66.759  332.082  170.637   80.980   41.497   19.526   42.015   11.668 -0.5183716 22.74636 
1 1 1    0  -18   12 o   28.762   9.5589   73.450   51.247  110.292   75.996   42.725   69.401   34.205   11.642   26.310   10.650 7.894928 15.77836 
1 1 1    0  -18   13 o   23.250   9.1344   35.897   49.545   87.040   73.423  -6.8598   67.133   31.083   11.363   21.581   9.6211 9.502230 14.88866 
1 1 1    0  -18   14 o   52.813   8.0596  251.677   65.741  245.529   92.327  258.000   93.632   48.854   11.948   50.198   11.879 -1.343903 16.84822 
1 1 1    0  -18   15 o   18.914   8.3778  -1.0823   50.088 -20.1061   69.104   19.974   72.702   20.338   9.3392   23.576   10.279 -3.237484 13.88806 
1 1 1    0  -17    1 f   22.729   9.5280   13.092   58.167   70.360  375.450   11.684   58.877   48.335   22.034   22.707   9.5560 25.62805 24.01674 
1 1 1    0  -17    2 o   61.312   7.0404  314.165   67.601  372.819  110.661  279.245   85.386   64.852   11.097   56.571   9.8190 8.281006 14.81737 
1 1 1    0  -17    3 o   43.417   7.9373  161.522   52.942  177.647   81.235  149.618   69.800   44.307   11.422   40.904   10.609 3.403133 15.58890 
1 1 1    0  -17    4 o   59.848   6.7602  298.644   63.401  305.929   92.840  292.277   86.789   59.026   10.232   57.906   9.7426 1.119915 14.12831 
1 1 1    0  -17    5 o   37.659   8.4990  123.489   49.839  167.816   78.174   93.134   64.692   43.074   11.254   32.953   10.730 10.12118 15.54942 
1 1 1    0  -17    6 o   20.620   8.3679   17.522   42.956   21.728   63.720   14.017   58.159   24.370   10.074   22.774   9.5362 1.595568 13.87149 
1 1 1    0  -17    7 o   59.473   10.018  310.365   91.652  310.001   94.305  316.560  389.194   59.261   10.354   55.549   24.002 3.711838 26.13959 
1 1 1    0  -17    8 o   50.109   11.174  227.110   87.031  230.469   89.170  159.581  399.790   50.392   11.365   50.584   22.934 -0.1916542 25.59529 
1 1 1    0  -17    9 o   44.582   8.1054  171.281   55.513  226.811   89.479  136.534   70.782   49.891   11.483   38.894   10.947 10.99687 15.86459 
1 1 1    0  -17   10 o   53.562   7.5950  243.799   63.069  352.839  107.121  185.949   78.025   62.681   11.122   45.264   10.931 17.41706 15.59406 
1 1 1    0  -17   11 o   21.923   8.7182   25.088   45.645   28.320   67.078   22.301   62.291   25.313   10.386   24.076   9.9567 1.237568 14.38739 
1 1 1    0  -17   12 o   43.925   8.1723  168.315   55.149  187.293   82.459  152.955   74.181   44.797   11.486   40.638   11.121 4.158993 15.98771 
1 1 1    0  -17   13 f   63.713   9.7773  364.861   96.188  575.807  392.788  351.404   99.208   58.288   24.614   62.076   10.387 -3.788136 26.71556 
1 1 1    0  -17   14 o   59.098   7.7783  304.375   71.539  275.817   98.517  336.233  104.052   53.346   11.883   59.492   11.380 -6.146172 16.45321 
1 1 1    0  -17   15 o   49.992   8.1625  222.785   62.841  193.911   84.829  257.901   93.550   44.127   11.817   51.193   11.711 -7.065723 16.63662 
1 1 1    0  -17   16 o   29.130   9.7457   79.148   53.251   45.315   70.916  122.887   80.632   26.091   10.689   34.753   11.987 -8.662003 16.06004 
1 1 1    0  -17   17 o   76.410   12.208  618.486  143.775  618.486  143.775   0.0000   0.0000   76.410   12.208  ?   ?  0.000000 12.20778 
1 1 1    0  -16    1 o  101.700   8.5075  866.887  136.736  1003.17  391.257  847.926  145.939   92.736   25.608  100.145   9.2406 -7.408531 27.22389 
1 1 1    0  -16    2 o   34.240   8.8504  101.587   48.687  148.589   77.833   71.374   62.403   40.882   11.470   30.135   10.536 10.74660 15.57461 
1 1 1    0  -16    3 o   51.874   7.1733  225.157   57.764  274.617   92.557  193.602   73.928   55.938   10.765   47.000   10.158 8.937832 14.80058 
1 1 1    0  -16    4 o   88.135   6.9446  641.715   96.834  772.989  164.207  571.725  119.901   94.373   11.122   82.027   9.3303 12.34606 14.51768 
1 1 1    0  -16    5 o   49.099   7.0583  201.975   53.687  251.410   85.355  169.614   69.058   53.585   10.361   43.926   10.071 9.659046 14.44967 
1 1 1    0  -16    6 o  117.477   6.8771  1138.28  128.300  1340.15  227.532  1044.16  155.354  123.824   11.658  111.321   8.8217 12.50359 14.61932 
1 1 1    0  -16    7 o   59.564   6.5914  294.508   61.572  296.792   92.121  292.664   82.780   58.250   10.291   58.335   9.2017 -0.8479691E-01 13.80519 
1 1 1    0  -16    8 o   55.292   6.8456  255.316   59.082  249.588   85.176  260.627   82.023   53.186   10.413   54.678   9.7631 -1.492828 14.27420 
1 1 1    0  -16    9 o   75.414   6.3129  469.837   75.237  549.544  120.565  419.002   96.285   79.849   9.6632   70.053   8.8123 9.796036 13.07795 
1 1 1    0  -16   10 o   61.526   6.5153  314.896   62.965  345.541   96.433  292.121   83.133   62.871   9.9473   58.036   9.2944 4.835190 13.61376 
1 1 1    0  -16   11 f   85.535   9.7193  633.786  130.247  642.563  137.024  551.581  419.345   85.786   10.215   63.663   26.026 22.12344 27.95884 
1 1 1    0  -16   12 o   52.519   7.3792  233.663   60.109  331.355   99.374  177.296   75.484   61.043   10.590   44.265   10.789 16.77832 15.11850 
1 1 1    0  -16   13 o   46.328   7.9681  184.743   56.756  184.235   81.951  185.212   78.679   44.785   11.433   45.070   11.034 -0.2857323 15.88894 
1 1 1    0  -16   14 o   30.027   9.2741   78.725   48.889   80.452   68.512   76.934   69.784   31.114   11.026   30.760   11.103 0.3533764 15.64767 
1 1 1    0  -16   15 o   57.543   7.4374  284.518   66.664  262.028   90.121  311.696   99.068   53.036   11.014   57.882   11.135 -4.846355 15.66161 
1 1 1    0  -16   16 o   25.870   9.6848   51.522   53.907   58.272   76.913   45.004   75.576   28.562   11.330   27.176   11.072 1.386509 15.84187 
1 1 1    0  -16   17 o   30.624   9.8739   86.997   54.866   87.310   76.499   86.665   78.734   31.166   11.563   31.181   11.698 -0.1498032E-01 16.44834 
1 1 1    0  -16   18 o   20.147   8.8279   4.2957   54.224   10.398   73.814  -2.8572   79.918   23.177   10.223   22.962   10.346 0.2148380 14.54470 
1 1 1    0  -15    1 o   90.335   10.182  693.535  144.154  321.437  288.798  817.007  166.360   58.340   22.286   97.729   10.856 -39.38888 24.78892 
1 1 1    0  -15    2 f   51.901   9.7570  231.903   77.806 -52.8819  289.194  254.126   80.785   42.447   19.345   54.426   9.6596 -11.97910 21.62263 
1 1 1    0  -15    3 f   31.805   10.046   84.690   57.020 -94.3826  293.772   91.700   58.125   41.448   19.114   32.891   10.105 8.557251 21.62083 
1 1 1    0  -15    4 o   22.838   9.1887   22.654   51.319 -139.6634  295.646   27.697   52.111   40.222   18.762   23.556   9.3317 16.66604 20.95474 
1 1 1    0  -15    5 o   88.458   6.5524  641.943   91.792  660.057  134.451  626.128  125.625   88.276   9.7095   86.166   9.2874 2.109589 13.43612 
1 1 1    0  -15    6 o   49.113   6.5780  200.279   50.236  240.496   77.927  171.680   65.713   52.855   9.5970   44.502   9.5439 8.352444 13.53472 
1 1 1    0  -15    7 o   19.210   7.6225   17.365   34.822   22.513   53.403   13.557   45.930   23.106   9.3463   20.812   8.5727 2.293983 12.68243 
1 1 1    0  -15    8 o   74.779   5.6677  457.057   67.099  500.458  103.412  425.500   88.181   77.121   8.5507   71.331   7.8821 5.789803 11.62939 
1 1 1    0  -15    9 o   48.905   6.4753  198.879   49.269  187.702   69.922  209.901   69.433   46.377   9.7612   49.335   9.1608 -2.957905 13.38662 
1 1 1    0  -15   10 o   95.979   6.3541  757.300   96.723  812.252  146.236  714.565  128.962   97.663   9.5083   91.912   8.9085 5.750427 13.02956 
1 1 1    0  -15   11 o   20.712   8.1292   22.853   39.204   20.808   57.787   24.598   53.364   23.468   9.6354   23.209   9.3587 0.2590637 13.43222 
1 1 1    0  -15   12 o   61.132   6.3036  309.893   60.582  345.005   91.472  282.457   80.859   63.174   9.3612   57.143   9.1826 6.031071 13.11306 
1 1 1    0  -15   13 o   87.092   6.9303  631.722   95.475  686.619  150.317  594.598  123.611   88.184   10.921   82.960   9.5135 5.223434 14.48328 
1 1 1    0  -15   14 o   70.840   9.8251  438.353  108.027  464.678  113.218  170.880  360.891   72.851   10.008   49.486   22.167 23.36483 24.32101 
1 1 1    0  -15   15 o   84.917   6.6494  600.434   89.344  558.821  118.023  656.288  136.734   80.258   9.3976   86.523   10.098 -6.265808 13.79414 
1 1 1    0  -15   16 o   23.295   8.8795   36.117   45.788   35.046   63.132   37.306   66.507   25.338   10.193   25.974   10.457 -0.6358414 14.60256 
1 1 1    0  -15   17 o   59.917   11.205  336.946  103.152   0.0000   0.0000  336.946  103.152  ?   ?    59.917   11.205 0.000000 11.20535 
1 1 1    0  -15   18 o   55.526   8.0741  272.886   69.414  251.118   90.765  303.553  107.732   50.769   11.478   55.002   12.556 -4.232967 17.01218 
1 1 1    0  -15   19 o   35.462   10.041  122.712   59.368  150.719   83.021   93.402   84.929   37.932   12.137   31.518   12.074 6.413591 17.12015 
1 1 1    0  -14    1 o   87.177   6.4988  619.610   89.716  787.093  153.182  532.163  110.687   96.940   10.053   80.008   8.8201 16.93187 13.37382 
1 1 1    0  -14    2 o  101.824   6.5934  844.415  106.509  969.352  174.215  769.846  134.592  107.595   10.276   96.399   8.8524 11.19619 13.56349 
1 1 1    0  -14    3 o   78.600   6.2587  503.350   77.814  604.060  126.504  442.053   98.693   85.058   9.4860   72.911   8.6555 12.14635 12.84146 
1 1 1    0  -14    4 o   26.371   8.2641   56.667   38.662   57.616   57.490   55.883   52.240   28.195   10.089   27.423   9.6373 0.7722168 13.95209 
1 1 1    0  -14    5 o   60.097   5.8188  294.721   55.078  292.346   80.036  296.858   75.912   59.024   8.7677   59.670   8.1923 -0.6452293 11.99945 
1 1 1    0  -14    6 o   48.332   6.4536  192.863   48.508  241.330   77.860  162.115   62.015   53.244   9.5174   43.518   9.2208 9.725739 13.25161 
1 1 1    0  -14    7 f   66.268   6.0614  359.063   63.359  380.871   99.172  344.022   82.358   67.113   9.5323   64.194   8.2332 2.918701 12.59569 
1 1 1    0  -14    8 o  117.271   7.2258  1129.38  134.500  1763.27  441.521  1064.54  141.212  133.480   21.466  113.550   7.8449 19.92975 22.85418 
1 1 1    0  -14    9 o   90.422   8.5635  683.086  122.035  761.401  337.762  671.328  130.876   83.547   24.048   89.261   9.3304 -5.714386 25.79438 
1 1 1    0  -14   10 o   74.980   5.7468  459.441   68.206  504.322  103.368  424.834   90.769   77.513   8.5002   71.227   8.1356 6.286087 11.76617 
1 1 1    0  -14   11 o  109.841   7.0872  995.584  123.505  935.745  179.958  1048.86  169.807  104.067   11.009  111.183   9.6716 -7.116463 14.65374 
1 1 1    0  -14   12 o   39.540   7.1824  132.454   43.628  104.952   60.192  162.895   63.326   34.711   10.198   43.206   9.4519 -8.494911 13.90489 
1 1 1    0  -14   13 o  107.846   8.2266  976.627  140.443  953.744  202.165  997.971  195.248  103.284   12.528  106.388   11.699 -3.104401 17.14140 
1 1 1    0  -14   14 o   76.309   6.2701  481.198   75.641  471.218  103.207  492.780  111.183   74.232   8.8938   75.630   9.4210 -1.397919 12.95585 
1 1 1    0  -14   15 f   41.060   7.9806  145.579   50.383  125.031   66.189  173.889   77.690   37.331   10.613   43.738   11.114 -6.407238 15.36747 
1 1 1    0  -14   16 f   58.268   7.2183  286.292   65.650  277.620   91.431  295.522   94.322   55.673   10.685   57.483   10.681 -1.810513 15.10764 
1 1 1    0  -14   17 o   27.688   9.3585   63.635   49.108   62.036   67.091   65.480   72.074   28.846   10.803   29.649   11.179 -0.8028297 15.54610 
1 1 1    0  -14   18 o   32.221   9.5354   93.982   52.454   79.554   70.839  111.494   78.045   30.740   11.172   34.808   11.798 -4.067894 16.24835 
1 1 1    0  -14   19 o   29.480   10.051   77.494   56.654   94.464   80.168   60.564   80.073   32.392   11.868   28.912   11.531 3.479992 16.54773 
1 1 1    0  -14   20 o   73.995   7.8518  487.038   91.255  509.633  127.462  463.277  130.707   71.752   11.528   67.011   12.694 4.741089 17.14678 
1 1 1    0  -14   21 o   26.556   10.106   63.043   59.254   38.241   88.354   83.316   79.880   26.186   11.375   29.508   11.597 -3.321451 16.24413 
1 1 1    0  -13    1 o  125.036   8.3024  1275.23  164.639  1384.09  199.201  1040.57  292.461  129.773   9.6937  108.829   17.437 20.94337 19.95040 
1 1 1    0  -13    2 o   36.254   10.122  110.829   60.773   84.831   62.139  682.709  291.444   32.526   10.510   85.924   21.358 -53.39853 23.80375 
1 1 1    0  -13    3 o   94.529   8.3715  731.243  124.917  774.219  141.721  581.579  264.473   97.015   9.2715   79.535   20.661 17.47980 22.64622 
1 1 1    0  -13    4 o  211.930   9.9361  3678.55  335.872  3504.33  375.482  4376.07  751.307  205.658   11.493  219.865   21.707 -14.20706 24.56175 
1 1 1    0  -13    5 o  109.984   8.9620  992.896  155.852  1022.68  186.651  924.315  283.229  110.986   10.675  101.865   18.095 9.121201 21.00924 
1 1 1    0  -13    6 o  163.572   10.172  2209.04  264.076  2149.42  329.071  2316.89  442.587  159.617   13.039  162.455   17.349 -2.838272 21.70259 
1 1 1    0  -13    7 o   68.085   5.6160  376.039   60.444  439.252   98.597  337.979   76.507   72.837   8.6564   64.052   7.6393 8.784523 11.54520 
1 1 1    0  -13    8 f   77.455   5.6374  486.513   69.167  512.355  105.044  466.733   91.902   78.690   8.5045   75.297   7.7635 3.392914 11.51515 
1 1 1    0  -13    9 f   55.172   5.8160  248.749   50.410  248.852   71.706  248.648   70.882   54.453   8.5366   54.462   8.4323 -0.8991241E-02 11.99903 
1 1 1    0  -13   10 o   93.764   6.2986  717.105   93.651  721.395  140.420  713.667  125.687   92.692   9.6387   92.659   8.6024 0.3291321E-01 12.91920 
1 1 1    0  -13   11 o   86.327   8.3779  621.045  113.905  495.326  293.501  643.337  123.592   68.751   22.877   87.606   8.9714 -18.85437 24.57350 
1 1 1    0  -13   12 o  100.613   6.2823  828.567  100.314  765.845  118.189  990.163  189.707   96.058   7.7808  107.129   11.271 -11.07060 13.69613 
1 1 1    0  -13   13 o   96.864   6.2742  769.461   96.415  719.904  123.888  845.576  153.537   92.635   8.4788   99.664   9.7847 -7.029388 12.94719 
1 1 1    0  -13   14 o   71.896   6.1699  425.499   70.069  391.025   94.481  467.632  104.452   67.748   8.9635   74.145   9.0179 -6.397194 12.71484 
1 1 1    0  -13   15 o   67.314   6.3357  374.986   67.225  367.206   95.730  382.556   94.425   65.195   9.4839   66.758   9.1054 -1.562889 13.14735 
1 1 1    0  -13   16 o   62.135   6.5686  321.640   64.112  308.755   87.508  336.571   94.198   59.514   9.5409   62.018   9.8520 -2.504860 13.71464 
1 1 1    0  -13   17 o   64.442   9.6140  362.489   95.796  365.174   98.561  316.641  407.293   64.527   9.8917   54.817   24.103 9.710365 26.05341 
1 1 1    0  -13   18 o   88.471   6.9095  654.520   96.728  576.132  120.825  794.424  161.417   81.337   9.4918   94.429   10.918 -13.09257 14.46743 
1 1 1    0  -13   19 o   18.347   8.1274  -8.8496   47.144   10.877   63.599 -32.9097   70.238   22.891   9.7935   20.645   9.4563 2.245333 13.61378 
1 1 1    0  -13   20 o   28.274   11.634   49.394   84.486   0.0000   0.0000   49.394   84.486  ?   ?    28.274   11.634 0.000000 11.63450 
1 1 1    0  -13   21 o   34.718   10.281  117.975   60.961  157.304   85.714   77.717   86.719   38.678   12.328   30.157   12.009 8.520166 17.21030 
1 1 1    0  -12    1 o   68.837   5.9048  382.833   64.206  401.846   94.464  366.508   87.533   70.044   8.6383   66.899   8.3877 3.145554 12.04051 
1 1 1    0  -12    2 o   69.918   6.3741  395.639   70.304  435.324  103.573  361.732   95.738   72.847   9.1134   66.261   9.3159 6.585747 13.03230 
1 1 1    0  -12    3 o  188.230   7.7452  2853.49  232.535  2994.42  357.768  2750.40  305.979  191.262   11.785  183.773   10.482 7.489456 15.77206 
1 1 1    0  -12    4 o  111.009   6.7793  994.026  119.461  1074.28  181.505  932.694  158.675  114.676   10.024  106.955   9.3966 7.721626 13.73948 
1 1 1    0  -12    5 o  121.321   10.273  1204.01  196.929   0.0000   0.0000  1204.01  196.929  ?   ?   121.321   10.273 0.000000 10.27321 
1 1 1    0  -12    6 f  124.049   6.1954  1236.41  122.583  1271.46  183.603  1208.22  164.657  124.893   9.2831  121.940   8.5193 2.952988 12.59978 
1 1 1    0  -12    7 o   89.956   5.8418  652.851   83.366  701.061  130.933  619.982  108.112   92.532   8.9847   87.244   7.8533 5.287811 11.93306 
1 1 1    0  -12    8 o   75.367   5.5537  458.933   66.292  504.086  102.904  426.900   86.674   78.397   8.3582   72.251   7.6368 6.146324 11.32165 
1 1 1    0  -12    9 o  193.236   11.608  3105.10  356.127  3604.58  601.524  2835.54  441.895  201.679   18.920  181.853   15.379 19.82616 24.38219 
1 1 1    0  -12   10 f   97.393   5.5452  766.813   85.785  768.187  121.532  765.448  121.106   96.803   7.9410   96.634   7.9271 0.1692200 11.22040 
1 1 1    0  -12   11 o   97.495   6.0000  771.727   92.850  815.727  137.697  735.038  125.737   99.263   8.7879   94.323   8.4470 4.939880 12.18926 
1 1 1    0  -12   12 o   26.512   7.9153   58.519   36.026   36.579   48.478   85.581   53.841   24.220   9.1594   31.899   9.7111 -7.679001 13.34917 
1 1 1    0  -12   13 o   77.050   8.3483  496.156  100.958   0.0000   0.0000  496.156  100.958  ?   ?    77.050   8.3483 0.000000 8.348330 
1 1 1    0  -12   14 o   73.138   6.2448  439.489   72.152  423.380   98.066  458.499  106.535   70.736   8.8881   73.456   9.3011 -2.720467 12.86508 
1 1 1    0  -12   15 o   76.838   6.3196  485.979   76.766  465.003  104.909  510.156  112.629   73.951   9.0852   77.384   9.3120 -3.432533 13.00976 
1 1 1    0  -12   16 f   44.689   7.4222  169.399   51.049  187.302   72.973  152.241   71.439   45.986   10.214   41.257   10.748 4.728916 14.82778 
1 1 1    0  -12   17 o  100.734   6.7874  841.881  108.421  761.483  139.345  965.228  172.596   94.129   9.4071  105.237   10.419 -11.10739 14.03772 
1 1 1    0  -12   18 o   50.983   10.345  232.001   81.249  223.478   82.848  446.468  415.593   49.824   10.741   59.281   25.190 -9.457832 27.38476 
1 1 1    0  -12   19 o   24.492   9.2912   40.457   49.981   21.454   68.462   62.145   73.137   24.825   10.366   29.427   11.221 -4.602459 15.27662 
1 1 1    0  -12   20 o   63.526   7.3552  345.731   73.149  351.272  102.303  339.935  104.632   61.750   10.779   60.345   11.286 1.405151 15.60607 
1 1 1    0  -12   21 o   44.923   13.492  210.796  104.448   0.0000   0.0000  210.796  104.448  ?   ?    44.923   13.492 0.000000 13.49241 
1 1 1    0  -12   22 o   34.046   10.990  117.069   67.955  109.666   86.829  128.770  109.166   32.957   12.301   34.863   13.598 -1.905201 18.33635 
1 1 1    0  -11    1 o   47.810   7.1191  187.289   52.633  162.259   72.133  215.789   76.970   43.968   10.441   50.900   9.8367 -6.931290 14.34488 
1 1 1    0  -11    2 o  361.092   13.233 10601.80  762.165 10903.70  1138.31 10356.47  1026.12  361.445   19.820  353.420   18.265 8.025635 26.95316 
1 1 1    0  -11    3 o  122.436   5.6599  1199.84  110.530  1274.84  168.560  1143.27  146.399  125.648   8.4599  119.080   7.7500 6.568466 11.47317 
1 1 1    0  -11    4 f  164.746   7.0191  2176.99  184.443  2197.85  263.610  2156.99  258.158  164.736   10.081  163.221   9.9639 1.515182 14.17409 
1 1 1    0  -11    5 o  192.290   7.7344  2970.73  237.221  3109.01  362.285  2866.94  313.862  195.467   11.673  188.036   10.507 7.430893 15.70547 
1 1 1    0  -11    6 o  160.409   6.6723  2064.32  170.715  2236.29  272.734  1953.55  218.901  165.957   10.355  155.449   8.8654 10.50821 13.63160 
1 1 1    0  -11    7 o   88.165   6.3932  626.856   89.294  668.123  136.222  595.765  118.239   90.432   9.5905   85.509   8.7946 4.922409 13.01241 
1 1 1    0  -11    8 o   73.016   5.3584  429.467   61.969  482.404   96.395  392.179   80.902   76.972   7.9669   69.424   7.4210 7.547226 10.88775 
1 1 1    0  -11    9 o   85.251   5.3300  585.036   72.112  580.685  101.959  589.390  102.005   84.518   7.6460   85.167   7.5886 -0.6482239 10.77256 
1 1 1    0  -11   10 o   82.803   5.3600  552.786   70.412  572.346  102.572  535.354   96.831   83.775   7.7645   81.042   7.5790 2.733025 10.85029 
1 1 1    0  -11   11 o  145.569   10.433  1751.81  240.632  2612.80  487.101  1473.86  276.761  172.356   17.983  131.989   13.329 40.36754 22.38425 
1 1 1    0  -11   12 o  120.647   6.5122  1181.67  124.852  1179.72  174.784  1183.70  178.407  119.491   9.2425  119.610   9.4278 -0.1192474 13.20258 
1 1 1    0  -11   13 o   69.794   5.8782  396.945   64.828  406.065   96.016  389.305   87.884   69.692   8.8362   68.430   8.2162 1.261856 12.06580 
1 1 1    0  -11   14 o   63.486   6.0597  330.262   60.617  324.689   85.245  335.963   86.214   62.024   8.8693   63.135   8.8006 -1.111340 12.49463 
1 1 1    0  -11   15 o   58.752   9.4928  295.830   85.923   0.0000   0.0000  295.830   85.923  ?   ?    58.752   9.4928 0.000000 9.492769 
1 1 1    0  -11   16 o   42.957   7.1659  155.640   47.369  142.997   64.818  170.133   69.397   40.296   10.103   43.983   10.105 -3.686905 14.28925 
1 1 1    0  -11   17 o  102.186   6.7447  863.094  109.314  796.602  145.059  950.478  166.294   96.477   9.5521  105.083   10.044 -8.605782 13.86078 
1 1 1    0  -11   18 o   54.257   7.4414  248.862   62.703  354.443   98.723  177.471   81.179   63.589   10.069   44.145   11.437 19.44383 15.23746 
1 1 1    0  -11   19 o   53.110   10.491  251.853   85.718  249.248   87.516  313.308  425.074   52.681   10.778   55.056   24.396 -2.375793 26.67070 
1 1 1    0  -11   20 o   21.491   8.8881   16.401   49.640   24.632   65.000   4.8822   76.892   24.614   10.174   24.539   10.635 0.7441711E-01 14.71845 
1 1 1    0  -11   21 o   27.805   11.020   52.444   72.705   57.808   74.612 -48.4920  323.637   28.511   11.207   38.750   18.531 -10.23843 21.65596 
1 1 1    0  -11   22 o   66.585   8.2787  393.806   86.026  314.283  103.326  573.449  155.300   56.492   11.846   74.813   13.512 -18.32073 17.96898 
1 1 1    0  -11   23 o   23.670   9.9529   30.986   63.786  131.534   97.962 -43.0187   84.043   34.635   13.038   21.065   9.8833 13.56945 16.36067 
1 1 1    0  -10    1 o  270.098   9.9617  5865.72  429.162  6045.42  645.670  5723.49  574.413  272.449   14.915  265.539   13.608 6.910126 20.18956 
1 1 1    0  -10    2 o  129.546   6.3544  1342.84  131.301  1376.12  187.263  1310.64  184.152  130.616   9.0442  127.442   9.1196 3.173180 12.84386 
1 1 1    0  -10    3 o  143.843   6.4298  1655.81  147.520  1610.91  202.419  1706.67  215.439  141.363   9.0244  145.467   9.3345 -4.103760 12.98358 
1 1 1    0  -10    4 o   89.744   8.9824  653.109  126.851   0.0000   0.0000  653.109  126.851  ?   ?    89.744   8.9824 0.000000 8.982434 
1 1 1    0  -10    5 o   57.845   6.7753  271.589   61.327  319.811  147.930  261.581   67.391   61.488   15.176   56.613   7.6597 4.875263 16.99914 
1 1 1    0  -10    6 o   72.113   7.1444  420.826   81.095  1166.57  281.909  353.548   84.674  118.698   15.242   65.860   8.2408 52.83795 17.32739 
1 1 1    0  -10    7 f  243.597   9.0730  4774.51  352.526  5010.12  549.309  4609.52  459.675  247.677   13.962  238.229   12.138 9.448135 18.50002 
1 1 1    0  -10    8 o  251.237   9.2468  5085.67  370.547  5185.35  546.370  5000.78  504.228  251.834   13.653  247.665   12.808 4.169357 18.72043 
1 1 1    0  -10   10 o  162.088   6.5974  2110.30  170.564  2035.17  226.753  2208.20  258.850  158.444   9.0096  164.793   9.8937 -6.348358 13.38130 
1 1 1    0  -10   11 o   98.519   5.3659  780.888   84.002  698.898  103.629  937.989  143.448   92.884   7.0473  107.353   8.4457 -14.46867 10.99974 
1 1 1    0  -10   12 o   77.964   6.3920  493.152   78.788  594.992  129.703  433.598   99.185   84.798   9.7681   72.514   8.7525 12.28374 13.11571 
1 1 1    0  -10   13 o  193.300   11.689  3125.89  358.698  3589.14  595.111  2861.56  449.533  199.963   18.882  181.590   15.674 18.37299 24.53997 
1 1 1    0  -10   14 o  111.684   6.3747  1014.71  113.086  887.733  142.593  1229.95  185.651  103.548   8.7146  121.509   9.6588 -17.96117 13.00908 
1 1 1    0  -10   15 o  103.614   6.6696  878.768  109.642  856.841  156.135  900.100  154.000  100.815   9.8350  103.572   9.4252 -2.757813 13.62211 
1 1 1    0  -10   16 o   36.195   10.401  114.056   63.229   0.0000   0.0000  114.056   63.229  ?   ?    36.195   10.401 0.000000 10.40075 
1 1 1    0  -10   17 o   82.358   6.3947  558.140   83.344  565.970  120.885  551.046  115.062   81.481   9.4785   80.582   9.1123 0.8996124 13.14824 
1 1 1    0  -10   18 o  161.476   10.664  2257.29  273.119  3078.61  553.723  1993.23  313.969  171.701   20.632  148.382   13.411 23.31940 24.60739 
1 1 1    0  -10   19 o   35.212   9.0294  109.108   50.954   99.585   66.496  122.652   79.302   33.816   10.867   37.099   11.861 -3.283184 16.08646 
1 1 1    0  -10   20 o   61.774   9.9821  335.675   95.001  326.315   97.110  544.183  458.340   60.650   10.414   62.193   26.441 -1.543102 28.41814 
1 1 1    0  -10   21 o  106.429   7.8100  964.013  131.655  950.329  178.326  980.408  195.190  102.517   11.082  103.000   12.112 -0.4835587 16.41711 
1 1 1    0  -10   22 o   57.586   8.6323  294.516   76.845  331.599  108.488  257.175  108.865   58.545   12.020   50.276   13.351 8.269489 17.96494 
1 1 1    0  -10   23 o   45.729   14.604  240.550  120.250   0.0000   0.0000  240.550  120.250  ?   ?    45.729   14.604 0.000000 14.60449 
1 1 1    0   -9    1 o  241.022   8.7508  4657.98  336.413  4434.93  428.506  5016.31  543.135  234.731   11.445  248.776   13.741 -14.04501 17.88310 
1 1 1    0   -9    2 o  197.434   10.763  3143.43  337.657   0.0000   0.0000  3143.43  337.657  ?   ?   197.434   10.763 0.000000 10.76293 
1 1 1    0   -9    3 o  319.101   11.608  8199.09  590.803  8144.86  827.827  8255.38  843.435  316.112   16.475  318.171   16.678 -2.059540 23.44333 
1 1 1    0   -9    5 o  169.757   6.5441  2305.44  177.191  2412.47  270.277  2224.77  234.655  173.038   9.8332  166.309   8.8781 6.729355 13.24814 
1 1 1    0   -9    6 o  105.616   5.1720  891.419   87.127  884.722  121.973  898.396  124.500  104.857   7.3391  105.657   7.4350 -0.7991028 10.44713 
1 1 1    0   -9    7 o   96.481   7.1369  749.534  109.050   0.0000   0.0000  749.534  109.050  ?   ?    96.481   7.1369 0.000000 7.136885 
1 1 1    0   -9    8 o   46.214   7.4637  175.505   53.142  469.393  172.277  144.601   55.866   74.675   14.985   41.671   8.6868 33.00458 17.32066 
1 1 1    0   -9    9 o  153.470   12.625  1922.61  306.303   0.0000   0.0000  1922.61  306.303  ?   ?   153.470   12.625 0.000000 12.62491 
1 1 1    0   -9   10 o   99.061   7.6581  792.953  120.061   0.0000   0.0000  792.953  120.061  ?   ?    99.061   7.6581 0.000000 7.658060 
1 1 1    0   -9   11 o   89.706   6.6011  649.423   93.786  715.226  149.036  606.279  120.676   93.448   10.163   86.232   8.9018 7.215538 13.51014 
1 1 1    0   -9   12 o  128.859   11.283  1365.74  229.573  1365.74  229.573   0.0000   0.0000  128.859   11.283  ?   ?  0.000000 11.28336 
1 1 1    0   -9   13 o   91.711   5.9005  679.422   85.855  599.951  115.616  777.117  128.189   85.533   8.5907   97.525   8.3204 -11.99242 11.95949 
1 1 1    0   -9   14 o   84.836   9.9221  599.916  131.725  809.934  167.393  258.353  213.473   98.345   10.852   55.200   19.474 43.14448 22.29339 
1 1 1    0   -9   15 o   35.242   7.5549  105.119   41.192  115.519   58.354   94.790   58.154   36.679   9.7913   33.524   10.067 3.155003 14.04360 
1 1 1    0   -9   16 o   83.988   6.2165  576.685   82.685  544.996  112.965  613.255  121.355   80.594   8.9383   85.497   9.0359 -4.903015 12.70987 
1 1 1    0   -9   17 o   64.835   9.4369  358.995   94.727   0.0000   0.0000  358.995   94.727  ?   ?    64.835   9.4369 0.000000 9.436939 
1 1 1    0   -9   18 o   23.041   8.5615   35.728   41.972   26.331   56.899   46.943   62.163   23.991   9.6673   27.020   10.335 -3.029034 14.15167 
1 1 1    0   -9   19 o   67.868   6.6859  382.733   71.435  398.586  102.129  367.549   99.955   67.829   9.7177   64.963   9.9646 2.865776 13.91854 
1 1 1    0   -9   20 o   37.576   11.176  126.858   71.917  120.966   72.912  338.346  436.818   36.788   11.320   56.314   24.853 -19.52598 27.30905 
1 1 1    0   -9   21 o   91.404   10.576  737.989  151.346  737.989  151.346   0.0000   0.0000   91.404   10.576  ?   ?  0.000000 10.57633 
1 1 1    0   -9   22 o   25.252   10.026   39.289   60.275   6.0849   75.040   99.667  101.191   24.060   10.467   34.356   13.175 -10.29575 16.82722 
1 1 1    0   -9   23 o   56.391   14.660  343.305  133.087   0.0000   0.0000  343.305  133.087  ?   ?    56.391   14.660 0.000000 14.66029 
1 1 1    0   -9   24 o  115.518   9.3753  1257.64  171.254  1548.66  299.432  1116.17  208.768  109.385   17.772  101.731   13.176 7.653786 22.12351 
1 1 1    0   -8    1 o  142.865   5.8025  1632.82  132.222  1803.96  218.979  1534.62  165.873  149.533   9.2263  138.150   7.5563 11.38292 11.92564 
1 1 1    0   -8    2 o  168.055   6.6172  2261.59  177.375  2178.42  234.871  2371.99  270.597  164.412   8.9904  171.389   9.9413 -6.976608 13.40361 
1 1 1    0   -8    3 o  246.130   9.1769  4868.51  360.271  4835.73  502.818  4903.09  516.455  244.046   12.964  245.654   13.230 -1.608170 18.52250 
1 1 1    0   -8    4 f  132.796   5.5881  1410.19  118.363  1510.46  185.357  1341.16  153.805  136.930   8.5291  129.150   7.4986 7.780075 11.35672 
1 1 1    0   -8    5 o  242.606   12.723  4767.50  490.601  4425.66  572.889  5707.67  950.088  232.843   15.514  261.124   23.048 -28.28113 27.78305 
1 1 1    0   -8    6 o  161.481   9.2259  2099.55  236.642  2832.29  507.311  1895.78  267.532  185.620   17.336  153.096   11.030 32.52319 20.54696 
1 1 1    0   -8    7 f   76.403   4.8951  468.261   59.340  460.728   83.426  475.976   84.423   75.552   7.0025   76.807   6.9671 -1.254570 9.877985 
1 1 1    0   -8    8 o  329.556   12.053  8756.92  633.553  8793.02  903.578  8722.00  888.569  327.905   17.338  326.680   17.113 1.225677 24.36069 
1 1 1    0   -8    9 o   89.504   7.2065  645.797  102.009   0.0000   0.0000  645.797  102.009  ?   ?    89.504   7.2065 0.000000 7.206541 
1 1 1    0   -8   10 o  180.202   14.341  2658.32  408.788   0.0000   0.0000  2658.32  408.788  ?   ?   180.202   14.341 0.000000 14.34106 
1 1 1    0   -8   11 o  181.431   8.4646  2647.59  244.954  2588.41  388.165  2686.75  315.769  177.651   13.807  181.942   10.932 -4.291183 17.61086 
1 1 1    0   -8   12 o  167.457   8.1472  2258.42  217.611  2468.09  407.766  2174.92  257.315  172.490   14.970  163.667   9.9035 8.822998 17.94904 
1 1 1    0   -8   13 o   93.262   6.6104  702.844   97.696  791.643  159.770  649.814  123.468   98.120   10.366   89.199   8.7925 8.921104 13.59240 
1 1 1    0   -8   14 o   21.242   7.9905   27.190   36.780   17.885   52.330   36.275   51.705   22.722   9.2304   24.851   9.4446 -2.128920 13.20612 
1 1 1    0   -8   15 o   53.748   8.6364  241.813   71.532  244.208   75.438  220.470  225.222   53.886   9.1013   52.906   19.798 0.9801331 21.78977 
1 1 1    0   -8   16 o  105.933   7.1722  919.411  120.471  1099.10  210.029  831.304  147.071  113.432   11.780   99.779   9.3501 13.65358 15.03998 
1 1 1    0   -8   17 o   41.157   7.5174  143.182   47.531  134.867   64.358  153.158   70.497   39.307   10.183   41.793   10.569 -2.485737 14.67628 
1 1 1    0   -8   18 f   42.216   7.7525  151.485   50.278  135.192   66.653  172.994   76.583   39.183   10.467   44.167   10.930 -4.983662 15.13334 
1 1 1    0   -8   19 o   33.007   9.0706   94.804   49.228   93.326   64.799   96.821   75.703   33.093   10.737   34.029   11.619 -0.9360428 15.82025 
1 1 1    0   -8   20 f   26.474   9.6158   52.079   52.462  106.333   68.612 -24.2907   81.404   34.827   11.022   23.360   10.491 11.46742 15.21677 
1 1 1    0   -8   21 o   90.309   7.6911  685.744  109.730  830.827  174.769  591.334  140.982   96.491   11.587   81.597   11.122 14.89371 16.06143 
1 1 1    0   -8   22 o   36.342   12.985  118.039   95.208   0.0000   0.0000  118.039   95.208  ?   ?    36.342   12.985 0.000000 12.98530 
1 1 1    0   -8   23 o   29.629   10.746   74.669   65.491   89.830   84.753   52.199  103.177   32.282   12.132   30.200   12.676 2.082167 17.54658 
1 1 1    0   -8   24 o  102.022   8.7147  947.515  140.452  1037.31  210.566  875.539  188.516   98.381   13.798   91.022   13.384 7.358185 19.22325 
1 1 1    0   -7    1 o  129.342   5.6523  1339.65  116.610  1429.85  180.463  1274.99  152.792  133.009   8.5516  125.741   7.6547 7.268372 11.47714 
1 1 1    0   -7    2 o  120.700   7.8623  1175.94  150.538   0.0000   0.0000  1175.94  150.538  ?   ?   120.700   7.8623 0.000000 7.862315 
1 1 1    0   -7    3 o  192.109   7.3340  2963.58  224.727  3075.68  339.155  2875.84  300.049  194.591   10.972  188.431   10.019 6.160751 14.85833 
1 1 1    0   -7    4 o  155.137   6.2234  1928.44  153.995  1900.64  212.671  1959.09  223.281  153.426   8.7265  155.708   9.0290 -2.282440 12.55691 
1 1 1    0   -7    5 o  208.074   7.8796  3477.03  261.509  3634.30  400.834  3360.48  345.060  211.457   11.933  203.702   10.657 7.755325 15.99923 
1 1 1    0   -7    6 o   97.308   4.6772  756.771   72.594  779.372  106.563  737.199   99.164   98.398   6.8321   95.725   6.5338 2.673286 9.453474 
1 1 1    0   -7    7 o  263.192   9.3681  5564.96  393.268  5826.96  612.567  5381.27  512.934  267.621   14.403  258.089   12.460 9.532593 19.04516 
1 1 1    0   -7    8 o   57.283   8.4531  268.658   74.914  503.943  117.596  107.959   97.186   78.656   9.5705   38.275   13.162 40.38097 16.27372 
1 1 1    0   -7    9 o  236.491   10.263  4495.04  387.143  4428.10  646.486  4532.47  483.405  232.381   17.572  236.618   12.857 -4.236526 21.77287 
1 1 1    0   -7   10 o  287.667   12.114  6679.33  555.817  7167.71  1089.06  6507.32  646.330  292.371   23.553  282.907   14.371 9.464844 27.59102 
1 1 1    0   -7   11 o   44.764   9.4675  167.225   65.485   0.0000   0.0000  167.225   65.485  ?   ?    44.764   9.4675 0.000000 9.467484 
1 1 1    0   -7   12 o  246.221   10.792  4902.83  423.819  4741.08  673.275  5009.00  545.450  238.708   17.811  247.395   13.879 -8.686661 22.58026 
1 1 1    0   -7   13 o  131.066   7.4753  1386.19  155.627  1626.70  294.222  1292.75  183.380  140.336   13.303  126.179   9.1744 14.15637 16.16007 
1 1 1    0   -7   14 o   99.900   6.8688  807.385  108.784  817.820  156.617  797.659  151.213   99.775   9.9750   98.592   9.7432 1.183098 13.94384 
1 1 1    0   -7   15 o  127.665   7.8314  1327.62  158.699  1400.70  242.751  1273.07  209.724  129.421   11.893  123.880   10.720 5.540207 16.01077 
1 1 1    0   -7   16 o   75.696   6.4060  467.313   76.618  549.549  122.706  414.763   98.090   81.052   9.6832   70.540   8.9173 10.51191 13.16367 
1 1 1    0   -7   17 o   54.143   6.7472  242.403   57.004  298.268   85.900  198.439   76.202   59.256   9.4025   47.834   10.293 11.42224 13.94086 
1 1 1    0   -7   18 o   36.506   11.100  115.519   70.377   0.0000   0.0000  115.519   70.377  ?   ?    36.506   11.100 0.000000 11.10029 
1 1 1    0   -7   19 o   28.655   10.377   61.109   61.037   61.109   61.037   0.0000   0.0000   28.655   10.377  ?   ?  0.000000 10.37740 
1 1 1    0   -7   20 o   37.777   8.9608  124.875   53.178  108.121   68.796  149.744   83.819   35.159   11.025   40.689   12.057 -5.530823 16.33730 
1 1 1    0   -7   21 o   94.075   7.5249  741.071  111.967  845.460  174.428  667.913  146.023   97.649   11.415   87.203   10.724 10.44621 15.66220 
1 1 1    0   -7   22 o   60.888   11.279  336.558  105.508  336.558  105.508   0.0000   0.0000   60.888   11.279  ?   ?  0.000000 11.27926 
1 1 1    0   -7   23 o   83.543   8.1930  605.847  107.769  720.429  163.257  517.356  143.470   87.330   12.040   73.183   12.755 14.14745 17.54004 
1 1 1    0   -7   24 o   82.946   13.719  714.170  175.155   0.0000   0.0000  714.170  175.155  ?   ?    82.946   13.719 0.000000 13.71870 
1 1 1    0   -6    1 o  167.773   9.4402  2275.26  251.596  2291.68  362.363  2259.98  349.602  167.156   13.712  166.121   13.306 1.034988 19.10659 
1 1 1    0   -6    2 o   95.197   6.7092  730.172  101.220  635.477  119.386  972.279  190.894   88.475   8.5672  109.069   11.129 -20.59459 14.04452 
1 1 1    0   -6    3 o  151.820   6.0722  1846.56  147.041  1850.63  209.615  1842.61  206.320  151.380   8.7182  151.076   8.5976 0.3033447 12.24444 
1 1 1    0   -6    4 f  106.789   4.8924  912.296   83.334  888.487  113.955  939.666  122.178  105.013   6.8407  107.961   7.1354 -2.947365 9.884762 
1 1 1    0   -6    5 o  284.537   10.511  6551.77  477.037  6611.70  687.369  6496.10  662.579  283.190   15.274  280.955   14.838 2.235474 21.29469 
1 1 1    0   -6    6 o  111.060   4.9579  986.761   87.825  947.073  117.069  1037.85  132.826  108.445   6.8025  113.448   7.3805 -5.003754 10.03725 
1 1 1    0   -6    8 o  288.314   12.251  6718.20  563.373  6769.37  987.474  6693.50  685.965  284.561   21.925  286.444   15.067 -1.882385 26.60308 
1 1 1    0   -6    9 o   64.811   6.7452  339.739   68.707  327.778   82.896  365.987  122.802   63.396   8.4052   66.387   12.041 -2.990604 14.68417 
1 1 1    0   -6   10 o  175.244   14.014  2499.80  388.432  2499.80  388.432   0.0000   0.0000  175.244   14.014  ?   ?  0.000000 14.01372 
1 1 1    0   -6   11 o  218.472   9.6338  3836.22  335.706  4116.74  649.384  3733.90  392.176  223.356   18.391  214.894   11.483 8.461990 21.68199 
1 1 1    0   -6   12 o  212.974   16.661  3741.97  561.457   0.0000   0.0000  3741.97  561.457  ?   ?   212.974   16.661 0.000000 16.66084 
1 1 1    0   -6   13 o  174.584   9.8257  2469.11  272.498  2583.53  416.606  2383.55  360.250  176.847   14.908  170.404   13.361 6.443085 20.01960 
1 1 1    0   -6   14 f  128.391   7.8706  1333.43  160.403  1567.35  283.668  1223.48  194.480  137.619   13.080  122.413   10.049 15.20564 16.49485 
1 1 1    0   -6   15 o   32.600   8.5012   89.412   44.663   94.383   62.983   84.383   63.344   33.961   10.532   32.578   10.618 1.383163 14.95560 
1 1 1    0   -6   16 o  202.510   16.922  3602.96  541.572  3602.96  541.572   0.0000   0.0000  202.510   16.922  ?   ?  0.000000 16.92160 
1 1 1    0   -6   17 o   26.126   8.6279   54.095   41.775   62.117   56.434   44.370   62.134   28.651   10.020   27.015   10.333 1.636124 14.39301 
1 1 1    0   -6   18 o   52.418   7.0725  228.737   57.622  263.393   82.888  196.326   80.159   55.370   9.7411   47.277   10.859 8.092113 14.58765 
1 1 1    0   -6   19 f   38.305   8.6616  126.795   51.679  129.989   69.788  122.917   76.898   38.426   10.889   37.540   11.637 0.8868752 15.93716 
1 1 1    0   -6   20 o   35.878   8.9985  112.451   51.404  127.063   70.163   95.521   75.527   37.835   10.981   33.850   11.605 3.985134 15.97665 
1 1 1    0   -6   21 o   25.909   11.110   9.9423   82.189   0.0000   0.0000   9.9423   82.189  ?   ?    25.909   11.110 0.000000 11.11027 
1 1 1    0   -6   22 o  125.975   12.416  1435.66  246.236  1435.66  246.236   0.0000   0.0000  125.975   12.416  ?   ?  0.000000 12.41606 
1 1 1    0   -6   23 o   39.889   10.732  148.344   69.780  153.565   90.378  140.639  109.800   39.934   12.651   38.588   13.927 1.346161 18.81548 
1 1 1    0   -6   24 o   40.044   11.589  157.623   78.254  156.329  100.046  159.662  125.598   39.151   13.357   39.300   14.769 -0.1484222 19.91330 
1 1 1    0   -5    1 o  214.708   7.8637  3694.50  269.302  3860.05  413.940  3573.00  354.609  218.460   11.925  210.470   10.597 7.990097 15.95287 
1 1 1    0   -5    2 o   51.702   4.1069  214.820   33.589  231.618   48.913  199.830   46.206   53.504   5.8258   49.632   5.9557 3.871136 8.331221 
1 1 1    0   -5    3 o  171.731   6.6389  2360.98  181.850  2512.55  286.280  2258.45  235.455  176.412   10.218  167.485   8.8452 8.926743 13.51450 
1 1 1    0   -5    4 o  214.756   8.0132  3701.14  274.486  3596.15  367.225  3834.05  413.191  210.845   10.957  217.436   11.960 -6.590439 16.22037 
1 1 1    0   -5    5 o  100.941   6.6450  820.253  106.389  1131.61  221.399  726.770  121.313  117.564   11.974   94.762   8.1041 22.80280 14.45862 
1 1 1    0   -5    7 o  164.687   7.1016  2177.22  186.545  3019.27  532.217  2059.28  199.181  189.972   17.771  160.056   7.8021 29.91629 19.40807 
1 1 1    0   -5    8 o  102.358   9.5230  851.150  153.693  851.150  153.693   0.0000   0.0000  102.358   9.5230  ?   ?  0.000000 9.523015 
1 1 1    0   -5    9 o  101.786   6.6580  832.948  107.498  847.898  156.047  819.446  148.301  102.248   9.6837  100.560   9.3532 1.688301 13.46311 
1 1 1    0   -5   10 o  232.151   17.843  4421.59  655.654  4421.59  655.654   0.0000   0.0000  232.151   17.843  ?   ?  0.000000 17.84332 
1 1 1    0   -5   11 o  318.500   16.672  8280.77  844.034  8828.55  1351.18  7930.25  1080.86  323.403   26.425  309.009   22.075 14.39474 34.43217 
1 1 1    0   -5   12 o  176.538   9.8013  2514.84  274.902  2742.87  449.582  2378.67  347.417  182.820   15.566  170.959   12.834 11.86090 20.17461 
1 1 1    0   -5   13 o  340.886   26.916 10080.48  1451.56   0.0000   0.0000 10080.48  1451.56  ?   ?   340.886   26.916 0.000000 26.91568 
1 1 1    0   -5   14 o  102.763   7.1205  852.581  115.992  981.221  192.734  779.530  145.239  109.354   11.208   97.780   9.4294 11.57399 14.64709 
1 1 1    0   -5   15 o   66.842   6.6354  363.034   69.808  470.450  116.424  302.740   87.227   75.425   9.9180   60.390   9.3584 15.03442 13.63622 
1 1 1    0   -5   16 o   80.830   6.4507  530.775   82.472  554.345  120.304  509.877  113.280   81.804   9.3903   78.465   9.2275 3.339134 13.16528 
1 1 1    0   -5   17 o   42.820   7.4316  153.497   48.916  139.582   65.502  171.043   73.552   40.239   10.194   44.483   10.530 -4.243267 14.65587 
1 1 1    0   -5   18 o   23.618   9.5283   23.665   55.344   23.665   55.344   0.0000   0.0000   23.618   9.5283  ?   ?  0.000000 9.528261 
1 1 1    0   -5   19 o   69.557   10.088  415.576  108.656   0.0000   0.0000  415.576  108.656  ?   ?    69.557   10.088 0.000000 10.08803 
1 1 1    0   -5   20 o   44.900   8.3375  172.891   57.512  203.723   80.941  141.452   81.733   47.862   10.853   39.812   11.931 8.049885 16.12815 
1 1 1    0   -5   21 o   69.081   7.6959  401.516   83.357  582.310  141.108  304.609  103.309   81.209   11.191   58.204   11.536 23.00514 16.07222 
1 1 1    0   -5   22 o   82.539   7.7703  573.552  101.093  669.864  152.894  498.740  134.752   86.852   11.305   74.514   11.725 12.33793 16.28749 
1 1 1    0   -5   23 o   66.812   8.6129  388.546   89.648  586.944  149.076  276.156  112.202   79.309   12.174   53.179   13.271 26.12976 18.00858 
1 1 1    0   -5   24 o   40.816   11.338  161.247   76.453  182.180  101.382  133.648  116.412   42.194   13.403   37.292   14.172 4.901356 19.50588 
1 1 1    0   -5   25 o   21.939   10.015 -16.7076   77.908   6.5491  103.461 -47.1669  118.403   25.987   11.735   24.769   11.656 1.218386 16.53976 
1 1 1    0   -4    1 o   59.197   6.6365  283.738   61.584  826.762  178.523  210.389   65.612  100.797   11.298   50.580   8.4294 50.21726 14.09648 
1 1 1    0   -4    2 o  239.965   8.6222  4614.38  330.016  4429.44  426.942  4888.89  520.174  234.688   11.405  245.842   13.315 -11.15332 17.53222 
1 1 1    0   -4    3 o  351.315   12.763  9952.27  715.159  9963.29  1014.04  9941.36  1008.76  349.060   18.277  348.710   18.200 0.3499146 25.79286 
1 1 1    0   -4    4 o  104.256   4.6499  868.236   77.324  835.777  103.537  909.171  116.272  102.017   6.3953  106.362   6.8907 -4.345764 9.401119 
1 1 1    0   -4    5 o   99.469   4.6515  790.553   73.799  800.750  105.566  780.807  103.209   99.789   6.6709   98.541   6.6047 1.247864 9.387392 
1 1 1    0   -4    6 o  247.484   19.167  5106.90  750.712   0.0000   0.0000  5106.90  750.712  ?   ?   247.484   19.167 0.000000 19.16729 
1 1 1    0   -4    7 o  300.066   15.969  7438.62  761.540  7283.15  1028.86  7627.02  1132.55  292.219   22.241  297.435   24.079 -5.216278 32.77909 
1 1 1    0   -4    8 o  132.988   7.8692  1426.54  166.178  1442.97  239.457  1411.27  230.803  132.942   11.403  131.542   11.104 1.399719 15.91653 
1 1 1    0   -4    9 o  124.124   7.5056  1240.21  147.896  1251.93  212.383  1229.17  206.074  124.094   10.839  123.002   10.607 1.091446 15.16570 
1 1 1    0   -4   10 o  348.109   17.940  9932.36  992.740 11543.78  1853.16  9283.80  1175.67  364.856   32.173  334.148   22.185 30.70865 39.08033 
1 1 1    0   -4   11 o  141.254   8.2761  1604.48  185.649  1951.06  348.687  1467.36  219.319  154.650   14.298  134.750   10.282 19.89999 17.61077 
1 1 1    0   -4   12 o  191.610   10.320  2962.19  314.243  3712.71  639.576  2723.36  360.795  211.788   19.140  183.220   12.419 28.56772 22.81621 
1 1 1    0   -4   13 o  188.371   10.399  2870.46  311.226  3084.30  498.566  2733.92  398.378  193.337   16.320  182.851   13.760 10.48540 21.34683 
1 1 1    0   -4   14 o  154.917   8.8880  1940.87  218.700  2495.73  447.270  1766.52  250.716  173.044   16.401  147.293   10.746 25.75113 19.60755 
1 1 1    0   -4   15 o  136.927   8.1992  1519.27  178.249  1881.15  339.903  1382.00  209.343  150.101   14.373  130.010   10.176 20.09082 17.61086 
1 1 1    0   -4   16 o  120.010   7.5974  1171.23  144.678  1359.24  248.403  1074.71  177.983  127.373   12.383  114.177   9.8702 13.19624 15.83566 
1 1 1    0   -4   17 o  180.103   15.227  2826.60  433.319  2826.60  433.319   0.0000   0.0000  180.103   15.227  ?   ?  0.000000 15.22678 
1 1 1    0   -4   18 o   90.216   6.9350  667.810   99.028  849.524  174.618  581.660  120.233   99.736   11.168   83.267   9.2069 16.46898 14.47407 
1 1 1    0   -4   19 o   49.719   7.5615  207.658   58.075  260.467   85.094  161.613   79.457   54.850   10.099   42.697   11.437 12.15285 15.25756 
1 1 1    0   -4   20 o   35.876   11.602  110.804   75.714   0.0000   0.0000  110.804   75.714  ?   ?    35.876   11.602 0.000000 11.60247 
1 1 1    0   -4   21 o   40.172   9.3458  141.777   58.756  165.271   81.547  116.413   84.730   42.708   11.649   36.646   12.293 6.061527 16.93571 
1 1 1    0   -4   22 o   83.662   7.5330  586.628   99.444  699.130  158.676  513.861  127.615   88.724   11.482   76.383   10.774 12.34073 15.74506 
1 1 1    0   -4   23 o   28.856   11.660   49.272   83.029   49.272   83.029   0.0000   0.0000   28.856   11.660  ?   ?  0.000000 11.66030 
1 1 1    0   -4   24 o   30.542   11.145   79.890   70.601  119.177   93.990   29.022  106.950   35.639   12.882   28.942   12.543 6.696524 17.98012 
1 1 1    0   -4   25 o   57.388   10.940  325.442   96.489  480.530  155.148  227.624  123.216   64.106   15.372   43.626   14.824 20.47990 21.35498 
1 1 1    0   -3    1 o  201.128   7.5716  3237.62  242.898  3423.90  380.091  3109.03  315.794  206.019   11.614  196.566   10.107 9.453491 15.39580 
1 1 1    0   -3    2 o  393.363   14.238 12496.13  893.338 12497.34  1263.68 12494.92  1263.06  390.355   20.367  390.322   20.358 0.3353882E-01 28.79690 
1 1 1    0   -3    3 o  160.092   6.2539  2048.96  159.694  2112.74  238.341  1997.01  215.122  162.069   9.2585  157.648   8.5875 4.420395 12.62794 
1 1 1    0   -3    4 o   88.606   6.0735  630.542   85.318  688.237  132.761  589.952  111.356   92.203   9.1481   85.425   8.2764 6.777786 12.33641 
1 1 1    0   -3    5 o  208.699   11.224  3515.28  372.258  3531.42  531.221  3499.72  521.809  207.873   16.149  207.001   15.926 0.8724823 22.68098 
1 1 1    0   -3    6 o  158.373   8.9195  2020.79  224.397  1998.21  310.858  2045.36  324.256  156.711   12.542  158.460   12.942 -1.749222 18.02199 
1 1 1    0   -3    7 o   89.437   9.0318  650.516  127.076   0.0000   0.0000  650.516  127.076  ?   ?    89.437   9.0318 0.000000 9.031792 
1 1 1    0   -3    8 o  265.016   14.105  5763.15  594.062  6144.22  948.800  5517.44  761.885  268.082   22.394  256.551   18.749 11.53113 29.20624 
1 1 1    0   -3    9 o  191.247   10.340  2960.79  314.244  3554.18  600.662  2737.18  368.730  206.418   18.438  183.168   12.699 23.24973 22.38812 
1 1 1    0   -3   10 o  246.783   12.995  4939.56  509.715  5584.10  898.579  4633.77  618.926  258.540   21.999  237.816   16.417 20.72404 27.44992 
1 1 1    0   -3   11 o  284.032   21.649  6683.20  973.380  6683.20  973.380   0.0000   0.0000  284.032   21.649  ?   ?  0.000000 21.64868 
1 1 1    0   -3   12 o  336.458   17.096  9256.12  914.430 11657.59  1947.06  8576.54  1035.77  365.234   33.806  322.239   20.255 42.99548 39.40961 
1 1 1    0   -3   13 o  187.499   10.289  2841.20  306.546  3195.68  527.799  2660.76  376.571  196.730   16.987  180.667   13.158 16.06339 21.48696 
1 1 1    0   -3   14 o  203.594   11.105  3367.88  359.250  3750.10  611.489  3166.41  443.944  211.631   18.295  196.209   14.284 15.42218 23.21055 
1 1 1    0   -3   15 o  164.598   9.2681  2199.79  242.333  2853.43  506.279  2005.53  276.004  183.592   17.501  156.520   11.128 27.07222 20.73911 
1 1 1    0   -3   16 o   56.097   6.6992  257.366   58.756  286.969   86.582  232.095   79.997   58.580   9.5989   52.473   9.9215 6.106815 13.80492 
1 1 1    0   -3   17 o  171.661   14.509  2541.26  393.542  2541.26  393.542   0.0000   0.0000  171.661   14.509  ?   ?  0.000000 14.50909 
1 1 1    0   -3   18 o  105.540   7.2405  914.096  121.149  1191.77  231.236  809.040  142.232  117.475   12.534   98.425   9.1653 19.05038 15.52784 
1 1 1    0   -3   19 o   98.918   7.1499  806.304  112.049  1082.03  217.435  706.609  130.746  111.261   12.467   91.676   9.0600 19.58564 15.41103 
1 1 1    0   -3   20 o   52.422   7.6201  231.299   61.849  338.021   98.616  162.101   79.409   62.414   10.263   42.606   11.443 19.80816 15.37082 
1 1 1    0   -3   21 o   45.740   8.6028  180.543   60.459  210.715   87.116  152.508   83.976   48.316   11.475   41.073   12.040 7.243065 16.63209 
1 1 1    0   -3   22 o   24.109   9.6015   30.275   55.437   39.241   75.247   19.633   81.985   27.567   11.114   26.663   11.251 0.9043217 15.81525 
1 1 1    0   -3   23 o  129.154   13.139  1564.91  266.897  1564.91  266.897   0.0000   0.0000  129.154   13.139  ?   ?  0.000000 13.13892 
1 1 1    0   -3   24 o   68.362   9.1035  416.510   96.796  615.478  157.833  296.561  122.548   79.463   12.895   53.555   14.138 25.90857 19.13551 
1 1 1    0   -3   25 o   38.425   14.694  168.848  125.648   0.0000   0.0000  168.848  125.648  ?   ?    38.425   14.694 0.000000 14.69437 
1 1 1    0   -2    1 o  139.014   5.5580  1544.13  123.237  1527.92  170.578  1561.82  178.242  137.938   7.7848  139.432   8.0488 -1.493622 11.19763 
1 1 1    0   -2    2 o  388.791   13.832 12198.44  857.774 12196.63  1209.93 12200.28  1216.25  385.961   19.720  385.968   19.823 -0.6591797E-02 27.96115 
1 1 1    0   -2    3 o  170.591   7.5443  2329.08  205.279  2622.55  432.708  2243.85  233.190  179.422   15.265  167.109   8.7795 12.31346 17.60969 
1 1 1    0   -2    4 o  304.171   15.906  7514.42  769.012  7431.92  1062.83  7605.07  1114.07  299.863   22.383  302.946   23.233 -3.083588 32.26081 
1 1 1    0   -2    5 f  149.903   8.5217  1806.44  202.910  1836.44  295.044  1779.53  279.504  150.485   12.403  148.214   11.924 2.271194 17.20482 
1 1 1    0   -2    6 o  101.390   6.6382  826.189  106.760  768.555  136.030  918.625  172.273   97.472   8.8460  106.396   10.279 -8.924423 13.56159 
1 1 1    0   -2    7 o   81.968   6.1673  540.977   80.040  516.869  107.662  570.767  119.676   79.743   8.6007   83.753   9.1053 -4.009819 12.52513 
1 1 1    0   -2    8 o   24.330   7.7987   46.426   34.266   61.328   49.915   33.144   47.123   28.335   9.4347   23.883   9.0308 4.452724 13.06020 
1 1 1    0   -2    9 o  142.370   8.2788  1635.06  187.185  1776.28  301.208  1546.22  238.922  147.240   12.958  137.841   10.957 9.398239 16.96947 
1 1 1    0   -2   10 o  225.616   11.953  4122.10  428.616  4744.33  774.736  3847.66  514.532  238.684   20.550  217.018   14.956 21.66557 25.41633 
1 1 1    0   -2   11 o  213.958   11.241  3693.48  382.269  4733.76  812.876  3398.10  433.155  238.840   21.571  204.710   13.339 34.12952 25.36167 
1 1 1    0   -2   12 o  136.878   8.0841  1506.76  175.712  1961.63  358.852  1363.30  201.523  154.907   14.700  129.912   9.7975 24.99467 17.66564 
1 1 1    0   -2   13 o  193.035   10.397  3010.81  318.943  3799.69  655.825  2766.44  365.015  213.661   19.457  184.478   12.478 29.18315 23.11484 
1 1 1    0   -2   14 o   85.276   9.6270  593.854  128.651   0.0000   0.0000  593.854  128.651  ?   ?    85.276   9.6270 0.000000 9.627043 
1 1 1    0   -2   15 o  180.253   9.9437  2642.42  284.785  3278.59  566.670  2427.45  329.405  196.536   18.287  171.946   12.088 24.58995 21.92058 
1 1 1    0   -2   16 o   79.744   9.3629  524.998  116.824  524.998  116.824   0.0000   0.0000   79.744   9.3629  ?   ?  0.000000 9.362892 
1 1 1    0   -2   17 o   42.296   7.3404  149.331   47.725  136.249   65.336  164.296   69.880   39.857   10.227   43.759   10.200 -3.901672 14.44407 
1 1 1    0   -2   18 o  185.667   10.389  2894.09  306.416  4017.56  716.781  2642.88  338.948  201.266   22.726  175.785   12.164 25.48169 25.77642 
1 1 1    0   -2   19 o  109.220   10.819  1020.24  185.999   0.0000   0.0000  1020.24  185.999  ?   ?   109.220   10.819 0.000000 10.81919 
1 1 1    0   -2   20 o   73.161   6.9760  443.360   80.419  551.825  130.113  376.311  102.299   79.979   10.449   66.057   10.024 13.92245 14.47995 
1 1 1    0   -2   21 o   57.751   7.7784  281.587   69.828  388.099  109.614  208.845   90.587   66.490   10.699   47.956   11.899 18.53439 16.00178 
1 1 1    0   -2   22 o   60.460   8.1315  310.478   76.428  340.460  107.204  279.490  108.989   61.732   11.304   55.075   12.670 6.657078 16.98015 
1 1 1    0   -2   23 o   77.524   11.207  545.403  134.560  545.403  134.560   0.0000   0.0000   77.524   11.207  ?   ?  0.000000 11.20735 
1 1 1    0   -2   24 o   62.399   9.6361  351.901   92.817  442.891  134.018  268.027  128.671   67.144   12.983   50.141   14.956 17.00358 19.80560 
1 1 1    0   -2   25 o   32.974   13.675   98.285  117.990   0.0000   0.0000   98.285  117.990  ?   ?    32.974   13.675 0.000000 13.67550 
1 1 1    0   -1    1 o  170.962   9.2853  2350.23  252.250  2827.41  480.735  2168.93  296.320  186.068   16.365  163.865   11.408 22.20337 19.94874 
1 1 1    0   -1    2 o  256.289   13.494  5311.72  549.684  5346.72  787.299  5278.43  767.810  255.244   19.485  253.736   19.112 1.507904 27.29377 
1 1 1    0   -1    3 o  165.462   9.1582  2201.38  240.758  2296.56  366.450  2129.09  319.354  168.163   13.783  162.150   12.443 6.012299 18.56870 
1 1 1    0   -1    4 o  142.877   8.1865  1640.10  185.786  1598.24  250.901  1690.92  276.433  140.566   11.286  144.460   12.109 -3.893524 16.55269 
1 1 1    0   -1    5 o  469.869   36.705 19201.69  2729.04 19201.69  2729.04   0.0000   0.0000  469.869   36.705  ?   ?  0.000000 36.70526 
1 1 1    0   -1    6 o  307.420   16.106  7705.13  787.003  8129.42  1235.81  7415.66  1020.76  311.040   25.124  299.018   21.547 12.02261 33.09795 
1 1 1    0   -1    7 o  126.398   7.6562  1286.27  153.628  1295.83  219.718  1277.13  214.889  126.237   11.023  125.353   10.855 0.8843155 15.47021 
1 1 1    0   -1    8 o  255.345   19.963  5495.49  806.598   0.0000   0.0000  5495.49  806.598  ?   ?   255.345   19.963 0.000000 19.96327 
1 1 1    0   -1    9 o  192.517   10.456  3002.95  319.853  3472.89  577.392  2794.90  384.188  204.098   17.918  184.873   13.114 19.22469 22.20403 
1 1 1    0   -1   10 o  242.290   12.784  4762.26  492.290  5373.55  865.137  4469.56  598.663  253.574   21.596  233.521   16.172 20.05360 26.98008 
1 1 1    0   -1   11 o  221.575   11.642  3963.42  409.990  4906.10  829.885  3659.05  471.555  243.188   21.620  212.292   14.005 30.89560 25.75998 
1 1 1    0   -1   12 o   92.604   6.6603  689.718   97.719  807.820  164.298  625.071  121.557   99.694   10.490   87.844   8.7938 11.85036 13.68809 
1 1 1    0   -1   13 o  168.297   9.3579  2284.63  250.208  2840.42  495.238  2094.14  289.933  185.494   16.925  160.663   11.388 24.83055 20.39931 
1 1 1    0   -1   14 o   31.303   10.937   70.767   67.239   0.0000   0.0000   70.767   67.239  ?   ?    31.303   10.937 0.000000 10.93739 
1 1 1    0   -1   15 o   58.642   6.6598  279.820   61.188  303.959   90.695  259.654   82.895   60.522   9.7244   55.852   9.6544 4.670113 13.70292 
1 1 1    0   -1   16 o   73.370   6.5349  437.357   75.675  544.346  124.716  375.010   95.205   81.060   9.8483   67.287   9.1046 13.77300 13.41204 
1 1 1    0   -1   17 o   68.214   6.5287  380.013   70.167  511.910  119.143  309.975   86.820   78.257   9.7570   60.798   9.2442 17.45960 13.44073 
1 1 1    0   -1   18 o   77.053   9.9547  502.236  119.485   0.0000   0.0000  502.236  119.485  ?   ?    77.053   9.9547 0.000000 9.954724 
1 1 1    0   -1   19 o   97.849   7.1911  789.008  111.447  1011.30  201.531  691.082  133.761  108.007   11.896   90.510   9.4026 17.49686 15.16284 
1 1 1    0   -1   20 o   28.211   9.5854   63.558   51.521  134.461   71.469 -13.1534   74.339   39.008   11.007   23.229   10.252 15.77862 15.04214 
1 1 1    0   -1   21 o   20.392   8.7771   0.4465   51.646  -8.7798   66.127   14.877   82.699   22.137   9.7231   26.466   11.241 -4.328993 14.86293 
1 1 1    0   -1   22 o  110.719   8.2719  1032.31  145.027  1507.19  299.552  886.920  165.747  126.641   15.129  101.026   10.436 25.61499 18.37964 
1 1 1    0   -1   23 o   43.569   12.905  182.343   96.050  182.343   96.050   0.0000   0.0000   43.569   12.905  ?   ?  0.000000 12.90546 
1 1 1    0   -1   24 o   36.949   11.819  130.954   78.732  180.392  103.995   64.572  120.508   42.125   13.595   32.388   13.653 9.737865 19.26716 
1 1 1    0   -1   25 o   31.958   13.291   87.229  111.905   0.0000   0.0000   87.229  111.905  ?   ?    31.958   13.291 0.000000 13.29137 
1 1 1    0    0    2 o  203.611   10.927  3340.10  353.561  3438.75  527.975  3259.90  476.066  205.365   16.251  200.244   15.015 5.121078 22.12543 
1 1 1    0    0    3 o  204.691   10.968  3375.79  356.778  3620.84  572.367  3220.06  456.266  210.493   17.198  199.147   14.463 11.34618 22.47096 
1 1 1    0    0    4 o   90.836   6.2045  662.667   89.357  800.260  156.193  595.724  108.946   99.374   9.9895   85.883   8.0469 13.49071 12.82745 
1 1 1    0    0    5 o   74.756   8.3756  453.215   98.153  453.215   98.153   0.0000   0.0000   74.756   8.3756  ?   ?  0.000000 8.375633 
1 1 1    0    0    6 f  372.303   19.466 11405.31  1151.95 11974.64  1795.79 11007.23  1501.60  373.427   30.414  361.241   26.240 12.18567 40.16907 
1 1 1    0    0    7 o  138.988   8.1476  1556.42  179.835  1952.69  351.706  1416.15  209.258  154.178   14.471  132.207   9.9973 21.97096 17.58861 
1 1 1    0    0    8 o  242.521   12.976  4806.92  500.124  5180.88  813.062  4579.30  634.321  247.229   20.812  234.637   17.066 12.59172 26.91454 
1 1 1    0    0    9 o   51.641   6.1190  216.557   49.421  257.215   75.506  186.082   65.369   55.891   8.7574   47.319   8.9897 8.572109 12.55017 
1 1 1    0    0   10 o  250.219   13.219  5080.37  525.717  5528.82  869.065  4821.56  660.212  257.605   21.343  242.309   17.194 15.29630 27.40740 
1 1 1    0    0   11 o  122.111   7.4862  1198.25  145.104  1350.30  242.013  1112.92  181.306  128.954   11.901  117.342   9.7760 11.61157 15.40106 
1 1 1    0    0   12 o  221.104   11.738  3950.91  412.469  4628.08  765.315  3673.69  489.673  236.295   20.509  212.429   14.539 23.86560 25.14001 
1 1 1    0    0   13 o  346.340   18.027  9897.08  992.421 11373.06  1814.95  9267.54  1185.32  358.881   32.043  332.031   22.515 26.84955 39.16238 
1 1 1    0    0   14 o   50.149   10.921  211.365   84.879   0.0000   0.0000  211.365   84.879  ?   ?    50.149   10.921 0.000000 10.92081 
1 1 1    0    0   15 o   77.554   9.2903  493.781  112.635  493.781  112.635   0.0000   0.0000   77.554   9.2903  ?   ?  0.000000 9.290344 
1 1 1    0    0   16 o   20.260   8.1651   15.419   40.595  -3.3623   53.938   39.956   61.652   20.823   8.9662   26.678   10.271 -5.855137 13.63404 
1 1 1    0    0   17 o  113.516   7.5141  1053.51  135.281  1364.12  258.622  936.509  158.728  126.320   13.023  106.230   9.4671 20.09022 16.10015 
1 1 1    0    0   18 f  120.594   7.8338  1198.28  149.867  1338.10  242.697  1112.10  190.533  124.585   12.377  114.688   10.533 9.897011 16.25247 
1 1 1    0    0   19 o  103.361   7.4318  881.987  121.706  1091.78  213.211  780.587  148.228  112.069   12.121   96.000   9.8185 16.06838 15.59864 
1 1 1    0    0   20 o   49.934   8.2227  212.011   63.211  247.947   86.289  170.393   92.860   53.146   10.551   43.454   12.639 9.691833 16.46409 
1 1 1    0    0   21 o   50.157   9.0248  217.358   69.545  218.031   89.370  216.324  110.733   49.168   11.586   48.188   13.738 0.9800072 17.97085 
1 1 1    0    0   22 o  127.513   8.9574  1380.98  181.025  2212.01  430.369  1202.34  199.535  147.887   18.660  117.361   10.780 30.52563 21.55036 
1 1 1    0    0   23 o   30.564   12.209   62.101   89.899   62.101   89.899   0.0000   0.0000   30.564   12.209  ?   ?  0.000000 12.20938 
1 1 1    0    0   24 o   43.040   12.046  182.876   85.956  216.161  110.219  131.209  137.320   45.487   13.904   37.580   15.062 7.906906 20.49885 
1 1 1    0    1    0 o  164.814   8.9498  2183.40  234.392  2907.89  514.157  1993.33  263.348  188.462   17.297  157.206   10.564 31.25661 20.26802 
1 1 1    0    1    1 o   96.924   6.2334  754.098   95.855  820.258  151.014  709.455  124.049  100.693   9.5154   93.745   8.3847 6.948586 12.68255 
1 1 1    0    1    2 o  288.112   15.085  6730.77  690.794  6832.78  1007.02  6640.11  949.388  287.609   22.121  283.938   21.114 3.670105 30.58030 
1 1 1    0    1    3 o  226.941   12.080  4155.82  435.675  4191.53  626.733  4122.43  606.062  226.486   17.484  224.739   17.034 1.747406 24.41014 
1 1 1    0    1    4 o  172.553   9.5102  2394.98  260.734  2594.10  422.151  2272.17  331.526  178.520   14.964  167.533   12.496 10.98763 19.49544 
1 1 1    0    1    5 o  128.746   10.997  1342.17  223.666  1342.17  223.666   0.0000   0.0000  128.746   10.997  ?   ?  0.000000 10.99732 
1 1 1    0    1    6 o  244.867   12.975  4862.21  504.939  5265.42  826.816  4622.39  637.662  251.676   20.783  237.349   16.955 14.32687 26.82170 
1 1 1    0    1    7 o  206.766   11.224  3469.12  368.763  3711.08  588.555  3312.74  473.151  211.283   17.625  200.734   14.884 10.54880 23.06912 
1 1 1    0    1    8 o  235.783   12.663  4537.08  474.494  4737.01  727.515  4389.07  625.951  237.383   19.384  229.697   17.210 7.685577 25.92126 
1 1 1    0    1    9 o  162.187   9.1631  2123.16  236.071  2190.07  351.390  2068.12  318.707  163.581   13.591  159.204   12.655 4.376343 18.57042 
1 1 1    0    1   10 o   72.823   6.1014  427.105   70.217  474.108  106.553  391.025   93.355   76.360   8.9165   69.297   8.6334 7.062996 12.41125 
1 1 1    0    1   11 o  339.918   25.918  9690.27  1394.63  9690.27  1394.63   0.0000   0.0000  339.918   25.918  ?   ?  0.000000 25.91804 
1 1 1    0    1   12 o  279.445   14.715  6353.90  653.586  6799.45  1050.70  6072.68  834.743  284.932   23.323  271.184   19.427 13.74838 30.35454 
1 1 1    0    1   13 o  172.985   9.7578  2417.62  268.132  2403.06  373.378  2433.14  385.295  171.374   13.776  172.333   14.142 -0.9598236 19.74251 
1 1 1    0    1   14 o   91.273   7.0340  672.858  101.613  774.896  160.035  603.935  131.528   97.293   10.478   85.920   9.7713 11.37341 14.32702 
1 1 1    0    1   15 o  204.641   11.287  3434.44  367.003  3785.06  612.402  3237.95  458.446  210.171   18.455  196.803   14.711 13.36757 23.60096 
1 1 1    0    1   16 f   53.079   7.2310  232.103   59.626  274.937   84.157  188.928   84.492   57.250   9.5527   46.890   11.406 10.35931 14.87809 
1 1 1    0    1   18 o   90.004   7.0828  665.781  100.858  695.147  142.484  636.290  142.787   90.677   10.019   86.436   10.578 4.240784 14.56921 
1 1 1    0    1   19 o   78.231   7.2518  506.262   89.460  512.153  118.370  498.415  136.613   77.584   9.7828   75.534   11.719 2.049637 15.26547 
1 1 1    0    1   20 o   48.762   9.0048  204.815   67.457  238.111   86.614  153.484  107.543   51.923   10.810   41.632   13.848 10.29045 17.56745 
1 1 1    0    1   21 o  142.627   9.2791  1725.16  209.945  1780.34  302.464  1673.85  291.645  140.137   13.707  135.945   13.634 4.192703 19.33312 
1 1 1    0    1   22 o   76.734   8.8034  503.744  105.797  580.278  143.870  413.625  156.118   80.592   11.520   65.195   15.280 15.39751 19.13572 
1 1 1    0    1   23 o   99.197   9.4132  864.898  147.152  1143.00  240.755  699.049  185.923  108.048   14.323   84.283   14.344 23.76571 20.27056 
1 1 1    0    1   24 o   51.610   11.838  262.757   95.380  279.896  123.697  237.623  149.796   50.709   14.540   45.129   16.270 5.580124 21.82073 
1 1 1    0    2    0 o  221.868   8.0719  3941.63  285.652  4074.20  430.203  3837.09  382.022  224.700   12.047  218.257   11.009 6.442703 16.31989 
1 1 1    0    2    1 o  212.208   11.366  3630.21  383.332  3538.74  514.434  3744.41  574.802  208.531   15.579  214.147   16.967 -5.616562 23.03459 
1 1 1    0    2    2 o   78.644   5.8326  496.991   72.642  504.349  103.918  489.960  101.584   78.913   8.3845   77.777   8.3175 1.136070 11.81019 
1 1 1    0    2    3 o  149.601   8.5226  1798.62  202.521  1801.48  287.072  1795.79  285.748  149.131   12.175  148.901   12.137 0.2304077 17.19110 
1 1 1    0    2    4 o   98.601   9.3909  786.684  145.906  786.684  145.906   0.0000   0.0000   98.601   9.3909  ?   ?  0.000000 9.390857 
1 1 1    0    2    5 o  173.129   9.6149  2414.38  264.464  2538.82  407.983  2324.20  347.315  176.424   14.630  169.164   12.971 7.259933 19.55225 
1 1 1    0    2    6 o  128.720   7.7835  1334.01  159.052  1374.69  235.504  1299.89  215.670  129.965   11.479  126.503   10.792 3.462395 15.75511 
1 1 1    0    2    7 o  179.860   14.442  2663.20  410.822   0.0000   0.0000  2663.20  410.822  ?   ?   179.860   14.442 0.000000 14.44209 
1 1 1    0    2    8 o   82.639   6.4668  550.696   84.560  529.144  112.457  578.733  128.269   80.594   8.8965   84.163   9.7347 -3.569252 13.18755 
1 1 1    0    2    9 o  200.711   10.930  3257.06  348.595  3127.39  452.259  3446.87  547.164  195.622   14.600  204.598   16.919 -8.976151 22.34701 
1 1 1    0    2   10 o  252.189   13.270  5148.83  531.907  4841.07  649.160  5777.58  927.870  243.412   16.823  263.741   22.265 -20.32843 27.90623 
1 1 1    0    2   11 o  290.522   22.162  7003.50  1019.20  7003.50  1019.20   0.0000   0.0000  290.522   22.162  ?   ?  0.000000 22.16159 
1 1 1    0    2   12 o  107.574   7.3137  931.489  124.745  873.913  156.553  1031.62  206.457  103.831   9.5603  112.473   11.679 -8.641846 15.09269 
1 1 1    0    2   13 o  193.921   10.591  3046.48  326.339  2811.15  379.325  3716.77  640.181  185.557   12.897  210.660   19.266 -25.10359 23.18397 
1 1 1    0    2   14 o   52.000   10.138  226.323   81.066  226.323   81.066   0.0000   0.0000   52.000   10.138  ?   ?  0.000000 10.13819 
1 1 1    0    2   15 o   54.556   7.6397  244.998   64.656  247.703   81.446  240.387  106.322   54.370   9.7499   52.914   12.748 1.456154 16.04941 
1 1 1    0    2   16 o  121.282   7.9018  1201.43  152.024  1220.23  213.279  1182.02  216.752  120.825   11.194  118.706   11.596 2.118561 16.11744 
1 1 1    0    2   17 o  121.985   11.299  1260.06  217.352  1260.06  217.352   0.0000   0.0000  121.985   11.299  ?   ?  0.000000 11.29921 
1 1 1    0    2   18 o   55.374   7.8103  256.620   67.067  237.135   80.181  302.008  122.375   52.460   9.9465   57.873   13.504 -5.413422 16.77159 
1 1 1    0    2   19 f  107.630   12.890  1021.87  216.880   0.0000   0.0000  1021.87  216.880  ?   ?   107.630   12.890 0.000000 12.88980 
1 1 1    0    2   20 o   90.460   8.0830  685.172  115.398  740.184  156.814  620.193  170.429   92.359   10.852   82.787   13.362 9.571739 17.21313 
1 1 1    0    2   21 o  160.114   10.239  2199.94  260.119  2271.36  373.029  2132.35  362.909  156.395   15.143  151.382   15.237 5.012833 21.48233 
1 1 1    0    2   22 o   48.030   11.323  211.497   85.327  186.326   97.461  294.122  176.582   44.422   12.956   52.878   17.747 -8.456078 21.97276 
1 1 1    0    2   23 o   93.345   9.9389  778.749  145.701  941.387  207.754  621.332  204.393   98.402   13.600   75.412   17.353 22.98949 22.04743 
1 1 1    0    2   24 o   36.112   12.558  132.560   88.592  201.366  118.928   46.777  132.792   42.321   14.560   31.024   13.696 11.29698 19.98940 
1 1 1    0    3    0 o  182.148   6.9599  2653.94  202.207  2645.95  283.861  2662.17  288.115  181.339   9.8510  181.876   9.9697 -0.5374756 14.01561 
1 1 1    0    3    1 o  289.002   15.078  6772.33  692.641  6446.63  874.276  7321.36  1135.10  280.332   19.677  296.781   24.189 -16.44916 31.18221 
1 1 1    0    3    2 o  267.992   14.099  5813.51  600.563  5632.06  793.216  6057.23  919.317  262.155   19.101  270.993   21.444 -8.837524 28.71761 
1 1 1    0    3    3 o  333.026   25.298  9259.41  1333.72  9259.41  1333.72   0.0000   0.0000  333.026   25.298  ?   ?  0.000000 25.29750 
1 1 1    0    3    4 o  263.080   13.930  5614.56  582.447  5663.77  838.364  5568.65  809.788  261.810   20.233  259.832   19.686 1.977875 28.22955 
1 1 1    0    3    5 o  209.289   11.353  3545.26  377.555  3602.96  550.504  3494.02  518.792  209.256   16.631  206.327   15.886 2.929092 22.99908 
1 1 1    0    3    6 o   95.885   9.8833  749.451  148.986   0.0000   0.0000  749.451  148.986  ?   ?    95.885   9.8833 0.000000 9.883271 
1 1 1    0    3    7 o  278.983   14.830  6395.42  657.548  6910.01  1075.35  6088.12  831.007  283.448   24.011  269.335   19.475 14.11349 30.91632 
1 1 1    0    3    8 o   84.133   6.8721  570.962   91.414  556.540  122.422  589.139  137.435   82.635   9.4585   84.873   10.368 -2.237923 14.03404 
1 1 1    0    3    9 o  124.453   7.8539  1245.90  155.105  1239.74  213.765  1252.74  225.400  123.645   10.952  124.192   11.510 -0.5471039 15.88789 
1 1 1    0    3   10 o  223.626   12.056  4039.07  428.429  3880.17  554.487  4274.45  674.880  218.110   16.051  228.094   18.715 -9.984314 24.65556 
1 1 1    0    3   11 o  163.596   9.4093  2156.26  244.491  2044.55  307.880  2346.96  402.272  158.722   12.256  169.414   15.043 -10.69174 19.40405 
1 1 1    0    3   12 o  163.744   9.3475  2163.85  243.121  1975.45  274.823  2842.04  521.427  156.042   11.115  185.054   17.889 -29.01196 21.06036 
1 1 1    0    3   14 o  193.837   10.717  3067.95  330.043  2836.35  384.459  3716.77  643.507  185.292   13.093  207.963   19.632 -22.67105 23.59754 
1 1 1    0    3   15 o   38.416   9.5219  125.194   58.052  120.559   66.112  140.802  121.317   37.767   10.562   42.429   14.699 -4.662495 18.10025 
1 1 1    0    3   16 o   35.209   13.949   67.100  116.440   0.0000   0.0000   67.100  116.440  ?   ?    35.209   13.949 0.000000 13.94891 
1 1 1    0    3   17 o   18.495   8.2219 -15.6034   48.663 -12.1047   52.727 -35.7125  126.408   19.636   8.6518   29.308   13.124 -9.671957 15.71939 
1 1 1    0    3   18 o   39.978   9.8840  139.060   62.669  117.633   69.086  238.598  148.901   36.871   10.950   50.911   16.251 -14.04055 19.59579 
1 1 1    0    3   19 o   76.297   15.891  548.004  187.099   0.0000   0.0000  548.004  187.099  ?   ?    76.297   15.891 0.000000 15.89050 
1 1 1    0    3   20 o   87.306   8.2379  640.178  113.361  583.042  128.567  839.769  240.294   82.324   9.9962   93.541   16.719 -11.21668 19.47953 
1 1 1    0    3   21 o   56.556   10.517  282.149   91.378  287.619  104.436  264.287  188.725   56.363   11.986   51.730   18.304 4.633091 21.87874 
1 1 1    0    3   22 o   80.088   11.804  587.838  146.266  587.838  146.266   0.0000   0.0000   80.088   11.804  ?   ?  0.000000 11.80406 
1 1 1    0    3   23 o   52.955   12.574  275.090  104.621  291.846  123.943  233.558  195.127   53.093   14.311   45.550   18.053 7.543266 23.03766 
1 1 1    0    4    0 o   94.800   6.4964  722.006   97.638  752.134  147.309  698.398  130.396   96.344   9.7188   92.926   8.9066 3.418098 13.18268 
1 1 1    0    4    1 o  308.507   13.030  7675.51  641.171  7745.15  800.211  7550.60  1071.61  308.526   16.319  301.983   22.408 6.542297 27.72020 
1 1 1    0    4    2 o  256.859   13.622  5345.33  556.078  5507.68  833.347  5215.02  746.609  258.276   20.395  251.963   18.711 6.313187 27.67783 
1 1 1    0    4    3 o  266.750   14.148  5781.69  599.797  5717.42  828.816  5852.37  869.099  262.900   19.913  265.632   20.676 -2.732513 28.70550 
1 1 1    0    4    4 o  208.724   11.366  3528.43  376.958  3470.45  515.913  3594.83  552.127  205.519   15.861  208.855   16.714 -3.336563 23.04192 
1 1 1    0    4    5 o   47.036   11.138  186.164   82.272   0.0000   0.0000  186.164   82.272  ?   ?    47.036   11.138 0.000000 11.13818 
1 1 1    0    4    6 o  161.033   9.2652  2097.19  236.974  2309.57  390.124  1973.01  298.316  167.288   14.773  155.404   12.131 11.88359 19.11526 
1 1 1    0    4    7 o  184.342   10.310  2749.39  301.936  3032.27  501.363  2588.41  378.214  191.524   16.575  177.959   13.423 13.56419 21.32910 
1 1 1    0    4    8 o  296.695   15.648  7177.67  737.885  7640.03  1175.10  6876.68  948.112  301.345   24.664  287.998   20.779 13.34729 32.25053 
1 1 1    0    4    9 o  154.705   9.1289  1926.15  224.264  1790.91  274.951  2194.94  387.638  148.718   11.685  163.997   14.985 -15.27972 19.00223 
1 1 1    0    4   10 o  120.433   8.3093  1168.05  158.640  1257.62  236.013  1094.22  214.263  124.350   12.051  115.972   11.745 8.377876 16.82756 
1 1 1    0    4   11 f  217.824   11.834  3842.96  409.625  3584.26  490.267  4441.10  745.489  209.443   14.770  230.831   20.460 -21.38799 25.23443 
1 1 1    0    4   12 o  328.863   16.700  8926.13  873.138  8251.36  957.648 12251.04  2125.77  314.470   19.184  362.643   37.282 -48.17368 41.92825 
1 1 1    0    4   13 o  331.451   17.240  9186.69  908.271  8503.37  1018.35 11844.57  2008.42  316.041   20.309  350.099   36.503 -34.05737 41.77260 
1 1 1    0    4   14 o   38.081   10.623  122.077   66.963  115.844   75.714  144.460  143.480   37.493   11.535   44.252   15.927 -6.759384 19.66540 
1 1 1    0    4   15 o  213.092   18.470  4028.94  621.564   0.0000   0.0000  4028.94  621.564  ?   ?   213.092   18.470 0.000000 18.47011 
1 1 1    0    4   16 o   96.485   10.174  781.481  154.208  781.481  154.208   0.0000   0.0000   96.485   10.174  ?   ?  0.000000 10.17364 
1 1 1    0    4   17 o   67.025   7.9960  374.302   83.795  332.005   92.569  566.214  197.182   62.489   9.5941   78.172   16.340 -15.68361 18.94864 
1 1 1    0    4   18 o   29.904   10.614   68.111   63.516   67.775   67.549   70.677  186.612   30.207   10.920   40.332   16.995 -10.12570 20.20108 
1 1 1    0    4   19 o   65.675   9.1024  367.551   92.788  388.180  105.067  294.448  197.787   67.027   10.145   54.757   18.780 12.27016 21.34473 
1 1 1    0    4   20 o   64.261   10.072  358.229   99.839  382.489  112.957  271.604  213.447   65.875   11.148   52.797   19.362 13.07762 22.34233 
1 1 1    0    4   21 o   21.802   9.9395 -36.1863   76.430 -26.3718   81.517 -107.5522  219.816   23.207   10.454   34.195   16.024 -10.98769 19.13256 
1 1 1    0    4   22 o   45.510   13.253  202.662  102.058  214.535  113.712  153.484  231.426   46.352   14.113   43.178   18.583 3.173546 23.33445 
1 1 1    0    4   23 o   68.175   11.349  445.763  119.074  564.995  162.798  308.593  174.615   73.279   14.442   49.624   17.601 23.65485 22.76766 
1 1 1    0    5    0 o  193.481   7.3931  2998.68  228.155  3025.14  327.387  2973.69  318.133  193.592   10.643  191.980   10.428 1.612167 14.90072 
1 1 1    0    5    1 o  104.289   10.322  883.668  169.448   0.0000   0.0000  883.668  169.448  ?   ?   104.289   10.322 0.000000 10.32218 
1 1 1    0    5    2 o   55.238   8.1730  250.107   69.835  244.858   96.685  255.833  100.978   54.057   11.563   55.241   11.818 -1.183849 16.53370 
1 1 1    0    5    3 o  111.076   10.848  1006.42  189.743   0.0000   0.0000  1006.42  189.743  ?   ?   111.076   10.848 0.000000 10.84828 
1 1 1    0    5    4 o   32.720   12.160   67.588   84.683   0.0000   0.0000   67.588   84.683  ?   ?    32.720   12.160 0.000000 12.16035 
1 1 1    0    5    5 o  170.878   9.7693  2363.78  265.163  2377.85  378.463  2350.22  371.624  170.045   14.080  169.113   13.900 0.9324036 19.78575 
1 1 1    0    5    6 o   85.078   7.5443  585.171  101.315  623.770  149.812  552.638  137.536   87.223   11.014   82.072   10.766 5.151199 15.40173 
1 1 1    0    5    7 o  159.265   9.3884  2044.21  237.438  2234.78  384.427  1926.67  301.908  165.336   14.732  153.999   12.396 11.33687 19.25315 
1 1 1    0    5    8 o  282.401   14.949  6474.43  670.945  6779.94  1036.32  6253.96  880.362  285.660   22.938  275.553   20.171 10.10773 30.54510 
1 1 1    0    5    9 o  207.726   16.598  3529.79  545.350  3529.79  545.350   0.0000   0.0000  207.726   16.598  ?   ?  0.000000 16.59815 
1 1 1    0    5   10 o   58.274   10.989  282.405   98.393  269.490  130.253  299.569  150.158   56.552   14.401   59.582   15.612 -3.029800 21.24010 
1 1 1    0    5   11 o  193.244   11.151  3027.81  342.232  3335.50  557.025  2841.23  433.754  200.488   17.597  186.036   14.738 14.45261 22.95360 
1 1 1    0    5   12 o  284.682   22.675  6966.91  1021.09  6966.91  1021.09   0.0000   0.0000  284.682   22.675  ?   ?  0.000000 22.67530 
1 1 1    0    5   13 o  185.187   10.681  2805.42  314.145  2642.88  387.905  3115.19  535.499  178.263   13.749  191.081   17.774 -12.81810 22.47086 
1 1 1    0    5   14 o   80.056   8.4334  526.666  106.067  503.943  128.167  576.051  188.946   77.625   10.631   81.343   15.120 -3.717705 18.48301 
1 1 1    0    5   15 o   74.664   8.5856  462.247  100.385  444.354  118.308  508.251  189.700   72.501   10.539   75.006   16.320 -2.504799 19.42760 
1 1 1    0    5   16 o   76.166   8.3874  482.808  100.206  435.005  112.006  674.498  224.292   71.592   10.088   85.345   17.073 -13.75220 19.83078 
1 1 1    0    5   17 o  118.635   8.4891  1170.01  159.574  1065.77  177.940  1598.24  360.652  112.298   10.040  130.562   17.781 -18.26369 20.41959 
1 1 1    0    5   18 o   41.484   17.693   72.441  206.401   0.0000   0.0000   72.441  206.401  ?   ?    41.484   17.693 0.000000 17.69281 
1 1 1    0    5   19 o   28.880   11.133   53.490   72.505   50.272   76.689   80.587  222.542   28.990   11.372   42.446   18.244 -13.45625 21.49835 
1 1 1    0    5   20 o   43.860   11.861  174.306   84.970  172.669   90.963  185.513  238.033   43.532   12.465   47.959   19.607 -4.427166 23.23416 
1 1 1    0    5   21 o   49.575   12.592  232.773   99.759  254.451  108.480  113.975  253.948   51.534   13.153   43.194   19.011 8.340118 23.11761 
1 1 1    0    5   22 o   26.776   11.595   16.535   91.241   54.922   99.649 -182.5868  226.954   30.441   12.592   31.064   15.022 -0.6232090 19.60140 
1 1 1    0    5   23 o   46.309   12.814  225.447   97.850  410.861  155.341  103.488  125.986   58.998   16.071   34.129   14.141 24.86939 21.40696 
1 1 1    0    6    0 o  125.561   7.6699  1270.84  152.871  1136.49  166.333  2001.46  387.898  118.495   8.8648  155.348   15.878 -36.85274 18.18501 
1 1 1    0    6    1 o  176.221   8.0059  2496.25  225.027  2434.54  264.415  2658.32  428.540  173.477   9.5933  179.471   15.111 -5.993744 17.89891 
1 1 1    0    6    2 o   89.717   7.5752  651.231  107.388  617.998  146.395  689.944  158.008   86.729   10.818   91.660   11.029 -4.930511 15.44879 
1 1 1    0    6    3 o   63.505   8.4372  330.065   83.347  393.870  125.512  279.733  111.474   68.735   11.878   57.587   12.495 11.14740 17.23993 
1 1 1    0    6    4 o   63.160   8.8460  327.056   86.672  339.972  122.527  314.121  122.618   63.668   12.512   61.060   12.989 2.607319 18.03511 
1 1 1    0    6    5 o   94.887   8.0574  727.539  120.794  680.351  157.719  794.488  187.864   91.193   11.070   98.396   12.234 -7.202637 16.49928 
1 1 1    0    6    6 o  129.191   8.5685  1344.27  175.563  1405.58  261.862  1294.20  236.619  131.376   12.653  126.171   11.898 5.205124 17.36853 
1 1 1    0    6    7 o  208.842   11.513  3520.04  382.025  3964.72  658.097  3294.04  469.168  219.533   18.981  201.242   14.719 18.29111 24.01894 
1 1 1    0    6    8 o  294.435   15.417  7050.21  721.533  8340.79  1372.38  6557.19  848.227  313.828   27.701  282.535   18.932 31.29321 33.55241 
1 1 1    0    6    9 o  274.722   14.645  6146.41  639.391  7045.77  1148.65  5742.62  769.656  288.527   25.213  263.940   18.397 24.58746 31.21100 
1 1 1    0    6   10 o  320.513   17.130  8468.00  872.565  9137.47  1423.65  8065.20  1104.30  324.647   27.760  309.131   22.552 15.51620 35.76603 
1 1 1    0    6   12 o  103.070   9.3436  867.460  151.938  921.876  214.772  812.942  214.973  105.146   13.090   98.296   14.116 6.849693 19.25125 
1 1 1    0    6   13 o  140.980   9.4895  1628.79  212.145  1777.09  322.218  1515.32  281.854  145.006   14.110  134.215   13.343 10.79082 19.41986 
1 1 1    0    6   14 o   76.411   15.862  520.771  186.995   0.0000   0.0000  520.771  186.995  ?   ?    76.411   15.862 0.000000 15.86196 
1 1 1    0    6   15 o   36.868   13.249  103.894   99.243  103.894   99.243   0.0000   0.0000   36.868   13.249  ?   ?  0.000000 13.24869 
1 1 1    0    6   16 o   35.575   12.070  103.544   81.689  125.356   91.176   14.787  183.921   38.534   12.747   37.516   16.353 1.018181 20.73457 
1 1 1    0    6   17 o  124.123   17.337  1448.66  333.869   0.0000   0.0000  1448.66  333.869  ?   ?   124.123   17.337 0.000000 17.33712 
1 1 1    0    6   18 o   30.718   11.475   67.285   75.604   52.166   80.280  185.839  224.804   29.603   11.628   48.134   19.279 -18.53097 22.51444 
1 1 1    0    6   19 o  127.447   9.6214  1380.94  194.143  1318.59  229.115  1539.71  365.605  122.587   11.866  124.385   19.033 -1.797890 22.42943 
1 1 1    0    6   20 o   43.311   12.921  174.679   96.021  192.505  103.715   67.726  254.047   45.214   13.415   42.344   18.807 2.869892 23.10057 
1 1 1    0    6   21 f   28.975   12.062   41.067   92.280   13.300   99.546  210.715  246.055   27.700   12.053   46.181   19.490 -18.48164 22.91608 
1 1 1    0    6   22 o   81.319   10.664  619.825  134.986  852.776  203.449  436.631  180.418   90.040   14.671   59.685   17.689 30.35533 22.98172 
1 1 1    0    7    1 o   72.627   11.422  437.038  127.949   0.0000   0.0000  437.038  127.949  ?   ?    72.627   11.422 0.000000 11.42224 
1 1 1    0    7    2 o   60.092   6.2923  292.357   59.416  279.021   66.934  341.923  129.037   58.528   7.3308   63.757   13.126 -5.228806 15.03456 
1 1 1    0    7    3 o  181.212   10.473  2654.59  301.406  2597.35  410.253  2721.73  444.283  178.125   14.567  182.081   15.443 -3.955765 21.22969 
1 1 1    0    7    4 o  288.605   15.351  6786.55  704.121  7140.07  1096.51  6538.49  918.519  291.825   23.764  280.877   20.647 10.94836 31.48038 
1 1 1    0    7    5 o  284.051   15.147  6556.10  683.776  6516.54  954.279  6597.84  980.255  280.592   21.486  282.121   21.957 -1.529022 30.72029 
1 1 1    0    7    6 o  101.312   12.852  840.582  203.009  840.582  203.009   0.0000   0.0000  101.312   12.852  ?   ?  0.000000 12.85188 
1 1 1    0    7    7 o  326.893   17.362  8738.08  902.021  8641.57  1244.76  8844.81  1308.97  321.208   24.480  324.325   25.509 -3.116943 35.35543 
1 1 1    0    7    8 o   86.257   10.892  608.818  146.519  679.132  211.298  543.696  203.347   90.190   15.231   80.221   16.445 9.969437 22.41422 
1 1 1    0    7    9 o  126.382   10.188  1296.13  203.632  1229.98  270.381  1382.81  309.531  122.117   14.143  129.221   15.316 -7.104446 20.84717 
1 1 1    0    7   10 o  111.762   9.9301  1017.12  175.173  988.537  243.317  1047.88  252.397  108.961   14.349  112.205   14.438 -3.243721 20.35555 
1 1 1    0    7   11 o   66.707   13.070  377.442  134.089  488.090  201.029  288.757  179.975   74.883   17.194   58.200   17.763 16.68290 24.72172 
1 1 1    0    7   12 o   27.955   12.445 -35.4648  111.887 -46.1995  152.363 -22.9006  164.836   32.489   14.488   35.029   15.369 -2.540546 21.12179 
1 1 1    0    7   13 o  104.757   14.762  951.955  239.823   0.0000   0.0000  951.955  239.823  ?   ?   104.757   14.762 0.000000 14.76229 
1 1 1    0    7   14 o   46.583   15.554  186.570  135.628  186.570  135.628   0.0000   0.0000   46.583   15.554  ?   ?  0.000000 15.55363 
1 1 1    0    7   15 o   27.942   11.851   13.743   91.688   24.909  105.047 -21.9738  187.874   30.413   12.780   36.220   16.125 -5.806936 20.57514 
1 1 1    0    7   16 o   42.467   13.829  157.745  107.463  224.535  123.392 -51.9958  218.663   49.579   14.612   37.347   16.944 12.23142 22.37377 
1 1 1    0    7   17 o   25.038   11.116 -18.6180   88.676   4.5980   96.466 -145.1914  225.244   27.660   11.950   34.382   16.147 -6.722408 20.08804 
1 1 1    0    7   18 o   53.499   13.206  262.956  112.013  298.106  125.552  125.843  247.973   56.629   13.983   45.864   19.472 10.76519 23.97320 
1 1 1    0    7   19 o  140.601   10.200  1702.72  227.188  1588.49  261.953  2049.43  456.368  133.411   12.454  138.882   21.280 -5.470932 24.65652 
1 1 1    0    7   20 o   58.684   13.992  336.558  129.117  336.558  129.117   0.0000   0.0000   58.684   13.992  ?   ?  0.000000 13.99153 
1 1 1    0    7   21 o   80.876   11.223  608.693  140.873  664.987  174.182  502.236  239.531   81.703   13.861   61.389   20.669 20.31374 24.88659 
1 1 1    0    8    0 o  258.722   9.1705  5378.00  378.435  5384.32  534.704  5371.66  535.674  257.583   13.057  257.266   13.098 0.3174438 18.49423 
1 1 1    0    8    1 o  311.534   13.284  7852.56  660.109  7959.41  830.540  7669.29  1087.71  311.914   16.755  303.023   22.669 8.890869 28.18895 
1 1 1    0    8    2 o  219.317   9.6982  3863.26  339.260  3821.03  405.698  3961.47  618.676  217.453   11.740  219.589   17.818 -2.136139 21.33780 
1 1 1    0    8    3 o  244.297   19.147  4908.54  740.111  4908.54  740.111   0.0000   0.0000  244.297   19.147  ?   ?  0.000000 19.14711 
1 1 1    0    8    4 o  307.890   23.753  7893.67  1157.45  7893.67  1157.45   0.0000   0.0000  307.890   23.753  ?   ?  0.000000 23.75257 
1 1 1    0    8    5 o  221.246   12.422  3959.65  436.599  4065.52  645.595  3870.42  592.682  222.366   18.367  217.321   17.240 5.044754 25.19017 
1 1 1    0    8    6 o   94.152   10.457  721.880  154.377  735.875  216.273  707.341  220.430   94.108   14.905   92.066   15.566 2.042068 21.55099 
1 1 1    0    8    7 o  191.617   11.638  2977.16  354.004  2888.38  470.268  3093.24  537.769  187.406   15.882  193.317   17.635 -5.910355 23.73205 
1 1 1    0    8    8 o  109.431   16.634  1005.61  281.198   0.0000   0.0000  1005.61  281.198  ?   ?   109.431   16.634 0.000000 16.63407 
1 1 1    0    8    9 o  149.984   10.455  1830.51  248.548  1823.43  345.975  1838.06  357.297  148.221   14.833  148.641   15.288 -0.4201813 21.30165 
1 1 1    0    8   10 o   60.556   19.201  312.332  208.138  312.332  208.138   0.0000   0.0000   60.556   19.201  ?   ?  0.000000 19.20079 
1 1 1    0    8   11 o   57.133   15.252  285.365  141.597  384.765  207.672  199.008  193.567   65.573   18.851   50.957   18.476 14.61635 26.39577 
1 1 1    0    8   12 o  153.616   10.565  1959.18  257.288  2531.50  487.386  1738.07  302.938  168.310   18.458  142.917   13.447 25.39348 22.83697 
1 1 1    0    8   13 o   47.995   17.819  182.424  181.745  182.424  181.745   0.0000   0.0000   47.995   17.819  ?   ?  0.000000 17.81923 
1 1 1    0    8   14 o  122.019   10.251  1254.80  197.665  1394.20  289.100  1132.43  270.870  125.224   14.758  112.108   15.568 13.11575 21.45135 
1 1 1    0    8   15 o   38.805   14.665  110.848  124.214  139.501  147.570   41.208  230.063   42.457   15.999   42.041   18.309 0.4162140 24.31373 
1 1 1    0    8   16 o   58.835   13.927  318.153  128.668  361.190  149.863  197.464  250.963   62.042   15.252   50.016   20.251 12.02613 25.35156 
1 1 1    0    8   17 o   47.368   14.535  207.841  120.316  212.097  134.697  191.041  267.612   47.754   15.479   49.773   20.615 -2.018528 25.77929 
1 1 1    0    8   18 o   79.276   11.835  557.592  145.065  560.198  166.123  549.224  297.698   78.079   13.846   69.124   23.042 8.955345 26.88219 
1 1 1    0    8   19 o  119.712   10.764  1269.61  203.332  1248.68  244.814  1316.15  365.092  115.495   13.547  106.440   22.222 9.055092 26.02566 
1 1 1    0    8   20 o   22.858   10.878 -100.0226  108.729 -127.9571  122.246   5.7597  237.887   23.474   11.269   37.275   17.193 -13.80070 20.55707 
1 1 1    0    8   21 o   32.110   12.474   91.374   91.578   38.802  120.885  162.182  140.293   29.975   13.157   38.900   15.343 -8.925236 20.21124 
1 1 1    0    9    0 o  342.545   12.475  9460.18  681.598  9170.83  898.780  9851.82  1045.66  335.798   16.781  346.625   18.985 -10.82727 25.33832 
1 1 1    0    9    1 o  323.447   13.593  8451.80  701.271  8826.95  945.389  7992.85  1045.67  328.455   18.116  311.047   21.203 17.40701 27.88801 
1 1 1    0    9    2 o  258.991   11.080  5396.69  457.709  5193.43  512.228  6201.94  1019.55  253.729   12.657  272.513   23.692 -18.78381 26.86072 
1 1 1    0    9    3 o  302.596   12.637  7391.35  609.930  8399.09  965.543  6722.22  786.786  319.619   19.026  286.588   17.293 33.03033 25.71044 
1 1 1    0    9    4 o  306.879   16.473  7702.95  803.351  7375.82  1033.40  8202.58  1277.14  297.424   21.938  311.073   25.978 -13.64905 34.00193 
1 1 1    0    9    5 o   98.130   11.689  788.455  179.357  776.278  247.300  801.967  260.514   96.103   16.742   97.544   17.382 -1.440308 24.13292 
1 1 1    0    9    6 o  189.727   17.283  2985.94  517.270   0.0000   0.0000  2985.94  517.270  ?   ?   189.727   17.283 0.000000 17.28266 
1 1 1    0    9    7 o  135.834   10.828  1503.05  232.656  1417.77  300.448  1630.76  367.694  130.762   14.658  139.531   16.864 -8.768951 22.34337 
1 1 1    0    9    8 o  115.867   10.901  1099.92  199.085  1040.57  257.742  1187.71  313.463  111.408   14.876  118.269   17.115 -6.860329 22.67609 
1 1 1    0    9    9 o  125.193   15.684  1330.79  306.314  1330.79  306.314   0.0000   0.0000  125.193   15.684  ?   ?  0.000000 15.68399 
1 1 1    0    9   10 o   38.748   15.576   71.591  147.311  -4.3582  200.776  160.150  216.804   39.361   17.123   49.476   19.201 -10.11545 25.72671 
1 1 1    0    9   11 o  100.551   11.745  853.977  184.819  1135.68  295.167  672.303  237.038  113.074   16.883   86.009   17.863 27.06571 24.57861 
1 1 1    0    9   13 o   36.924   15.063   67.842  140.083   89.830  180.370   34.420  222.376   41.390   17.012   41.530   18.043 -0.1401558 24.79818 
1 1 1    0    9   14 o   42.685   16.222  138.919  152.528  258.841  200.254 -26.7864  235.396   53.096   18.847   39.660   17.824 13.43592 25.94048 
1 1 1    0    9   15 o   82.024   13.443  603.935  169.779  590.846  208.596  629.624  292.225   78.475   17.145   76.351   22.482 2.124260 28.27305 
1 1 1    0    9   16 o   39.888   15.562  116.142  142.999  156.816  169.181   14.381  267.597   44.114   17.006   42.495   19.058 1.618439 25.54192 
1 1 1    0    9   17 o  109.961   11.656  1060.39  201.326  1122.67  254.033  955.207  330.124  110.257   14.820   93.546   22.418 16.71150 26.87392 
1 1 1    0    9   18 o   51.022   15.402  258.863  135.856  261.686  156.303  250.142  274.742   50.715   16.686   50.307   20.866 0.4085007 26.71767 
1 1 1    0    9   19 o   38.813   14.889  135.314  129.241   85.034  151.838  267.539  246.231   36.340   15.322   48.819   19.949 -12.47897 25.15401 
1 1 1    0    9   20 o   38.087   13.698  148.419  106.105  203.317  141.389   77.644  160.539   42.514   15.730   34.656   15.188 7.857819 21.86550 
1 1 1    0   10    0 o  160.253   6.9256  2056.42  177.023  1945.32  230.986  2214.54  275.568  155.328   9.3671  165.544   10.491 -10.21657 14.06397 
1 1 1    0   10    1 o   98.931   7.1042  788.040  111.356  770.372  125.469  853.589  241.668   97.666   8.1281  101.308   15.444 -3.642227 17.45257 
1 1 1    0   10    2 o  171.849   8.8312  2378.67  241.248  2485.48  311.162  2217.71  381.978  175.159   11.196  164.467   14.717 10.69170 18.49130 
1 1 1    0   10    3 o  150.327   9.2428  1824.75  220.545  1695.80  251.534  2253.48  458.648  144.522   10.994  164.591   17.752 -20.06848 20.88041 
1 1 1    0   10    4 o  246.150   20.375  5090.64  792.760   0.0000   0.0000  5090.64  792.760  ?   ?   246.150   20.375 0.000000 20.37498 
1 1 1    0   10    5 o   52.500   17.283  220.877  167.665  156.654  236.082  286.237  238.162   51.795   20.054   60.168   20.608 -8.373009 28.75546 
1 1 1    0   10    6 o   42.072   16.301   99.521  156.066  114.706  210.150   80.847  233.044   47.315   18.741   47.169   19.356 0.1462402 26.94217 
1 1 1    0   10    7 o   43.411   16.762  111.668  164.586   5.7134  215.773  259.085  254.514   41.707   17.946   58.320   21.180 -16.61242 27.76079 
1 1 1    0   10    8 o   64.912   16.955  372.339  177.469  431.184  236.212  296.073  268.914   69.204   20.166   60.435   21.798 8.769619 29.69537 
1 1 1    0   10    9 o   57.636   17.139  294.967  169.167  296.642  219.146  292.497  266.110   58.398   19.769   59.334   21.641 -0.9359550 29.31111 
1 1 1    0   10   10 o  104.268   17.106  977.156  274.619  977.156  274.619   0.0000   0.0000  104.268   17.106  ?   ?  0.000000 17.10585 
1 1 1    0   10   11 o  115.077   20.017  1258.43  354.078   0.0000   0.0000  1258.43  354.078  ?   ?   115.077   20.017 0.000000 20.01732 
1 1 1    0   10   12 o   98.587   13.136  851.596  201.421  915.373  272.523  774.815  299.022   98.654   17.982   87.610   21.548 11.04423 28.06493 
1 1 1    0   10   13 o  112.980   13.727  1130.76  242.281  1255.18  353.255  1020.24  332.922  112.870   20.372  100.455   21.431 12.41569 29.56866 
1 1 1    0   10   14 o   54.942   18.115  291.959  184.188  383.546  228.417  121.697  311.437   61.379   20.170   49.072   21.336 12.30686 29.36125 
1 1 1    0   10   15 o   39.225   16.654   65.876  181.393  100.724  221.264  -5.5451  316.763   43.460   18.420   44.536   20.277 -1.076073 27.39426 
1 1 1    0   10   16 o   41.002   16.448  117.260  163.892  165.190  193.877  -2.7510  306.784   45.472   18.004   43.820   19.953 1.651886 26.87497 
1 1 1    0   10   17 o   54.681   17.184  309.010  167.033  457.199  212.620   70.124  269.956   64.670   19.211   42.929   19.205 21.74137 27.16419 
1 1 1    0   10   18 o   29.196   13.192 -17.6152  131.016 -18.4050  165.933 -16.3076  213.502   32.209   14.669   35.598   16.372 -3.388924 21.98233 
1 1 1    0   10   19 o   38.825   14.195  153.615  114.605  270.954  152.773   2.6006  173.314   48.179   16.505   32.263   14.806 15.91603 22.17288 
1 1 1    0   11    0 o  232.203   8.9563  4340.27  331.714  4115.16  422.494  4702.04  535.605  225.038   11.812  239.677   14.072 -14.63966 18.37240 
1 1 1    0   11    1 o   78.707   8.4643  503.996  104.590  551.448  120.338  357.451  211.475   82.200   9.3444   64.852   19.133 17.34831 21.29317 
1 1 1    0   11    2 o   95.604   17.102  777.498  251.211   0.0000   0.0000  777.498  251.211  ?   ?    95.604   17.102 0.000000 17.10166 
1 1 1    0   11    3 o  168.478   16.366  2371.35  434.242   0.0000   0.0000  2371.35  434.242  ?   ?   168.478   16.366 0.000000 16.36574 
1 1 1    0   11    4 o  313.187   13.738  8066.52  686.265  8277.19  883.755  7746.52  1089.18  313.684   17.736  298.146   23.083 15.53873 29.11036 
1 1 1    0   11    5 o   83.623   14.919  597.271  191.689  666.043  271.650  529.063  270.533   86.476   20.080   76.787   21.327 9.688400 29.29260 
1 1 1    0   11    6 o   83.066   14.779  593.625  188.637  602.309  258.749  583.774  275.594   81.578   20.032   79.878   21.257 1.699951 29.20864 
1 1 1    0   11    7 o  159.095   11.448  2104.38  288.553  2003.09  372.718  2255.91  455.881  152.641   15.525  159.994   18.187 -7.352448 23.91240 
1 1 1    0   11    8 o   59.300   19.998  314.609  224.244  314.609  224.244   0.0000   0.0000   59.300   19.998  ?   ?  0.000000 19.99838 
1 1 1    0   11    9 o   33.096   15.256 -105.2085  186.816 -15.5272  229.948 -279.3269  320.406   40.483   17.940   39.392   18.725 1.090363 25.93244 
1 1 1    0   11   10 o   61.103   18.555  355.102  196.737  417.121  248.074  249.980  322.973   65.102   20.996   56.519   22.942 8.582623 31.09920 
1 1 1    0   11   11 o  105.970   13.736  992.379  226.708  1073.08  304.361  891.797  339.782  106.179   18.652   92.426   23.110 13.75323 29.69777 
1 1 1    0   11   12 o   82.835   25.246  775.791  363.743   0.0000   0.0000  775.791  363.743  ?   ?    82.835   25.246 0.000000 25.24649 
1 1 1    0   11   13 o  128.053   13.624  1464.42  273.999  1488.50  360.742  1431.59  421.240  123.395   18.933  115.129   23.728 8.265404 30.35614 
1 1 1    0   11   14 o   57.883   19.558  339.830  214.483  286.887  262.311  446.630  372.564   54.607   21.140   63.098   24.966 -8.491398 32.71402 
1 1 1    0   11   15 o   62.409   18.695  398.372  200.725  380.213  240.162  440.452  365.587   59.973   20.687   62.212   24.694 -2.239258 32.21408 
1 1 1    0   11   16 o   71.774   17.883  538.433  203.978  656.532  274.915  393.789  304.247   74.784   21.745   57.464   22.617 17.32037 31.37430 
1 1 1    0   11   17 o   47.900   16.332  240.445  149.572  303.553  213.032  179.091  210.052   51.431   19.253   44.026   18.252 7.405041 26.52948 
1 1 1    0   11   18 o   27.122   12.319 -13.9273  116.030   33.794  153.893 -76.7905  176.629   32.493   14.520   29.721   14.062 2.771738 20.21363 
1 1 1    0   12    0 o   77.616   8.5710  492.189  104.338  525.298  118.226  375.579  221.874   80.018   9.4452   65.821   19.641 14.19671 21.79450 
1 1 1    0   12    1 o  118.716   9.1274  1147.67  171.506  1221.48  218.488  1029.19  276.830  121.817   11.377  109.930   16.280 11.88699 19.86136 
1 1 1    0   12    2 o  110.837   9.1680  1002.98  160.623  1097.96  199.104  825.949  271.818  115.451   10.943   97.230   18.196 18.22108 21.23310 
1 1 1    0   12    3 o  109.489   8.7745  978.937  151.948  997.859  179.353  930.819  286.007  110.058   10.338  103.030   18.062 7.028259 20.81177 
1 1 1    0   12    4 o  111.872   8.6906  1023.80  153.857  1025.91  178.818  1017.80  301.918  111.479   10.169  107.186   18.318 4.292717 20.95091 
1 1 1    0   12    5 o   50.786   17.794  210.960  178.032  222.014  245.428  198.683  258.641   54.309   20.592   53.569   20.921 0.7404022 29.35507 
1 1 1    0   12    6 o  100.514   18.366  919.437  283.591  919.437  283.591   0.0000   0.0000  100.514   18.366  ?   ?  0.000000 18.36552 
1 1 1    0   12    7 o   75.410   21.622  558.329  273.539  558.329  273.539   0.0000   0.0000   75.410   21.622  ?   ?  0.000000 21.62234 
1 1 1    0   12    8 o   45.163   17.957  135.415  193.613  236.810  240.355 -51.9632  326.741   53.350   20.342   45.478   20.663 7.871838 28.99579 
1 1 1    0   12    9 o  102.044   14.509  929.445  229.501  902.366  291.121  973.904  373.023   96.513   19.581   95.576   24.389 0.9373932 31.27644 
1 1 1    0   12   10 o   57.844   24.083  275.831  367.970   0.0000   0.0000  275.831  367.970  ?   ?    57.844   24.083 0.000000 24.08340 
1 1 1    0   12   11 o   39.883   17.555   20.820  216.587 -10.1130  260.222   90.562  390.737   41.619   18.719   51.393   23.040 -9.773888 29.68513 
1 1 1    0   12   12 o   94.600   18.175  874.418  264.279  981.221  336.244  701.813  427.454   95.720   22.418   74.353   27.380 21.36626 35.38676 
1 1 1    0   12   13 o   38.319   17.291 -20.9039  224.151   10.162  268.174 -92.9193  408.309   42.306   19.018   46.475   21.798 -4.168808 28.92822 
1 1 1    0   12   14 o   37.069   16.877 -37.2942  219.419 -24.3557  264.938 -65.5475  391.505   40.543   18.492   45.796   21.437 -5.253082 28.31092 
1 1 1    0   12   15 o   52.385   20.660  298.756  254.367  298.756  254.367   0.0000   0.0000   52.385   20.660  ?   ?  0.000000 20.66000 
1 1 1    0   12   16 o   32.844   14.421   30.406  145.330  -7.8798  227.731   56.711  188.765   36.616   16.865   36.967   16.325 -0.3512154 23.47195 
1 1 1    0   12   17 o   38.928   14.465  155.014  119.811  199.740  172.150  112.999  166.851   42.324   16.899   37.067   15.861 5.257034 23.17658 
1 1 1    0   13    0 o  127.324   11.974  1355.17  240.312  1355.17  353.145  1355.17  327.956  123.601   18.480  124.573   16.945 -0.9718323 25.07287 
1 1 1    0   13    1 o   51.341   20.832  147.549  266.207  147.549  266.207   0.0000   0.0000   51.341   20.832  ?   ?  0.000000 20.83235 
1 1 1    0   13    2 o   47.504   19.979   84.465  257.101   84.465  257.101   0.0000   0.0000   47.504   19.979  ?   ?  0.000000 19.97893 
1 1 1    0   13    3 o   21.631   9.1790   3.6263   55.051   3.6263   55.051   0.0000   0.0000   21.631   9.1790  ?   ?  0.000000 9.178977 
1 1 1    0   13    4 o   49.225   9.8288  206.898   74.469  201.577   77.070  281.766  289.089   48.447   10.291   58.193   22.281 -9.746204 24.54261 
1 1 1    0   13    5 f   59.840   8.9447  301.079   82.753  297.548   85.647  350.703  321.093   59.341   9.3588   61.974   23.540 -2.632286 25.33230 
1 1 1    0   13    6 o   52.795   21.111  211.527  269.054  211.527  269.054   0.0000   0.0000   52.795   21.111  ?   ?  0.000000 21.11072 
1 1 1    0   13    7 o   45.753   18.093  149.123  195.561  132.103  242.584  180.717  330.504   47.231   19.600   53.263   22.540 -6.032188 29.86987 
1 1 1    0   13    8 o   62.343   24.715  383.221  365.789   0.0000   0.0000  383.221  365.789  ?   ?    62.343   24.715 0.000000 24.71538 
1 1 1    0   13    9 f   49.513   22.546   17.722  391.798   0.0000   0.0000   17.722  391.798  ?   ?    49.513   22.546 0.000000 22.54637 
1 1 1    0   13   10 o   48.294   19.546  179.239  233.711  176.652  285.841  184.456  405.926   50.119   21.072   54.293   23.959 -4.173916 31.90715 
1 1 1    0   13   11 o   83.322   20.283  719.650  267.033  695.960  333.044  762.296  446.842   77.437   24.253   75.999   27.993 1.438004 37.03825 
1 1 1    0   13   12 o   39.748   17.890  -6.4279  238.202 -34.4362  280.188   66.588  452.392   41.409   18.938   51.668   23.788 -10.25907 30.40585 
1 1 1    0   13   13 o   43.711   18.979   98.688  245.747 -74.9532  300.765  447.443  426.248   40.668   18.955   60.807   25.657 -20.13971 31.89937 
1 1 1    0   13   14 o   38.665   17.843 -14.9907  256.611 -14.9907  256.611   0.0000   0.0000   38.665   17.843  ?   ?  0.000000 17.84266 
1 1 1    0   13   15 o   30.700   13.798  -1.8658  141.092 -100.1545  255.937   41.045  169.109   35.221   16.741   34.858   15.419 0.3630142 22.75969 
1 1 1    0   13   16 o   29.449   12.710   41.092  108.906  176.083  158.887 -78.5302  149.568   40.357   16.192   27.238   12.903 13.11887 20.70449 
1 1 1    0   14    0 o   58.114   9.2148  284.841   82.564  312.712   87.161   41.289  257.659   60.932   9.2597   44.792   19.441 16.13956 21.53368 
1 1 1    0   14    1 o   53.380   9.1220  241.248   74.877  235.586   77.552  319.080  287.539   52.582   9.6005   59.582   22.355 -6.999401 24.32973 
1 1 1    0   14    2 o   40.668   10.223  143.302   66.238  134.701   67.840  318.998  306.617   39.421   10.572   59.639   22.920 -20.21836 25.24031 
1 1 1    0   14    3 o   69.953   9.0029  411.149   98.120  420.127  102.917  321.519  325.180   70.577   9.3743   59.740   23.423 10.83647 25.22926 
1 1 1    0   14    4 o   51.838   9.7983  231.033   78.046  232.289   80.706  212.910  306.523   51.869   10.118   53.758   22.145 -1.889248 24.34760 
1 1 1    0   14    5 o  120.001   12.074  1245.67  227.965  1671.41  319.184  802.374  325.698  136.497   14.903   87.175   23.066 49.32199 27.46132 
1 1 1    0   14    6 o   26.945   10.509   41.716   65.197   42.224   66.421   28.299  341.260   27.151   10.602   47.767   21.464 -20.61576 23.94025 
1 1 1    0   14    7 o   52.319   20.177  242.852  238.225  128.933  295.597  453.947  402.382   48.837   21.010   64.664   25.831 -15.82741 33.29620 
1 1 1    0   14    8 o   47.172   21.879 -50.6544  393.143   0.0000   0.0000 -50.6544  393.143  ?   ?    47.172   21.879 0.000000 21.87911 
1 1 1    0   14    9 o   42.142   18.625   40.476  246.211 -36.5255  299.955  199.496  431.057   42.578   19.517   54.773   24.402 -12.19441 31.24686 
1 1 1    0   14   10 o   54.493   21.002  289.440  257.979  351.272  320.996  176.652  433.535   58.296   23.140   54.025   24.241 4.271103 33.51197 
1 1 1    0   14   11 o   51.532   20.615  244.718  256.689  299.894  311.735  128.526  452.372   55.152   22.481   52.524   24.036 2.628216 32.91082 
1 1 1    0   14   12 o   50.498   21.479  242.988  302.670  242.988  302.670   0.0000   0.0000   50.498   21.479  ?   ?  0.000000 21.47853 
1 1 1    0   14   13 o   33.913   14.472   55.102  138.228   98.529  277.309   40.745  159.448   42.870   19.299   34.619   15.154 8.251518 24.53749 
1 1 1    0   14   14 o   35.974   14.758  101.974  135.425  249.329  252.807   42.671  160.376   46.552   19.707   33.935   15.013 12.61765 24.77440 
1 1 1    0   14   15 f   26.915   12.690 -63.0355  141.540   0.0000   0.0000 -63.0355  141.540  ?   ?    26.915   12.690 0.000000 12.68964 
1 1 1    0   15    0 o   23.567   9.4685   24.756   54.407   14.917   55.369  300.463  293.114   22.650   9.3789   57.208   22.291 -34.55731 24.18389 
1 1 1    0   15    1 o   72.527   9.2512  444.940  104.583  471.100  111.462  252.419  302.374   74.497   9.6041   54.931   22.233 19.56610 24.21837 
1 1 1    0   15    2 o  129.948   9.3657  1418.01  192.822  1390.13  218.109  1517.76  412.570  127.602   10.818  121.985   22.014 5.616890 24.52895 
1 1 1    0   15    3 o  134.636   10.583  1544.30  225.434  1650.08  275.161  1328.35  393.161  137.306   12.708  113.037   22.596 24.26887 25.92474 
1 1 1    0   15    4 o   42.642   10.790  160.535   73.452  148.047   74.954  462.645  368.658   40.917   11.171   64.957   25.086 -24.04054 27.46080 
1 1 1    0   15    5 o   66.615   10.345  384.105  106.355  384.105  106.355   0.0000   0.0000   66.615   10.345  ?   ?  0.000000 10.34517 
1 1 1    0   15    6 o   77.752   10.796  525.345  130.279  533.901  137.156  446.387  416.660   78.069   11.347   63.120   25.889 14.94864 28.26662 
1 1 1    0   15    7 o   75.769   10.477  498.085  123.226  535.935  128.868   93.976  421.074   78.593   10.546   51.330   23.374 27.26323 25.64275 
1 1 1    0   15    8 o   45.959   19.680  121.951  257.229   19.917  317.332  317.454  439.258   45.035   20.424   58.150   25.311 -13.11568 32.52376 
1 1 1    0   15    9 o   38.822   17.939 -68.5583  260.688   18.405  321.252 -236.2410  446.089   44.854   20.421   44.568   21.429 0.2866058 29.60118 
1 1 1    0   15   10 o   46.909   20.952  123.567  319.973  123.567  319.973   0.0000   0.0000   46.909   20.952  ?   ?  0.000000 20.95201 
1 1 1    0   15   11 o   45.365   16.197  206.065  148.095  286.725  295.165  178.928  171.205   50.887   21.404   43.582   17.021 7.304314 27.34722 
1 1 1    0   15   12 o   31.625   13.612   40.958  124.206   60.328  264.326   35.469  140.708   40.270   18.408   32.585   14.251 7.685539 23.27938 
1 1 1    0   15   13 o   33.115   14.396   63.320  141.758   0.0000   0.0000   63.320  141.758  ?   ?    33.115   14.396 0.000000 14.39648 
1 1 1    0   16    0 o   59.899   9.4599  308.150   87.380  305.505   90.237  347.939  350.021   59.462   9.8598   58.895   23.891 0.5670815 25.84572 
1 1 1    0   16    1 o   25.969   10.467   31.913   66.726   32.558   67.949   14.470  353.351   26.196   10.561   46.858   21.366 -20.66234 23.83389 
1 1 1    0   16    2 o   42.248   11.175  159.349   76.461  144.486   77.819  574.100  411.080   40.253   11.530   68.195   26.447 -27.94279 28.85104 
1 1 1    0   16    3 o   54.870   10.749  265.609   90.707  273.130   93.248  133.241  391.193   55.586   10.907   51.461   23.063 4.125191 25.51184 
1 1 1    0   16    4 o   42.574   11.411  162.842   79.067  162.842   79.067   0.0000   0.0000   42.574   11.411  ?   ?  0.000000 11.41126 
1 1 1    0   16    5 o   53.047   11.162  250.958   91.457  261.641   93.957   58.239  399.074   54.153   11.246   49.291   22.564 4.861465 25.21073 
1 1 1    0   16    6 o   36.417   12.519  112.558   87.920  110.869   89.993  147.955  411.943   36.322   12.656   52.088   23.478 -15.76690 26.67163 
1 1 1    0   16    7 o   59.224   24.650  396.147  385.309  396.147  385.309   0.0000   0.0000   59.224   24.650  ?   ?  0.000000 24.64993 
1 1 1    0   16    8 o   65.095   11.238  381.471  112.460  420.735  120.033   99.423  321.712   68.304   11.421   45.857   20.701 22.44682 23.64273 
1 1 1    0   16    9 o   37.767   15.198  110.699  140.434   38.468  262.757  139.582  166.156   40.412   18.426   40.783   16.490 -0.3705597 24.72720 
1 1 1    0   16   10 o   35.798   14.321  101.427  123.873   19.096  262.781  124.949  140.458   38.959   18.005   38.251   15.268 0.7072334 23.60702 
1 1 1    0   16   11 o   32.905   13.825   72.619  122.902  -2.9534  262.612   93.814  139.073   36.861   17.350   35.142   14.732 1.719070 22.76130 
1 1 1    0   16   12 f   30.158   12.707   60.539  104.313  167.629  152.333 -34.0135  143.138   39.139   15.802   28.059   13.077 11.08028 20.51097 
1 1 1    0   17    0 o   30.483   10.921   72.534   67.388   77.550   68.434 -87.7977  386.910   31.177   11.023   44.822   21.086 -13.64467 23.79334 
1 1 1    0   17    1 o   33.761   11.577   95.369   75.166   94.441   76.500  121.291  404.229   33.719   11.673   50.719   23.021 -17.00090 25.81090 
1 1 1    0   17    2 o   62.676   23.273  453.402  310.053  573.205  451.128  346.151  426.843   66.069   27.000   58.064   25.112 8.005096 36.87286 
1 1 1    0   17    3 o   47.078   22.045 -35.7613  414.689 -35.7613  414.689   0.0000   0.0000   47.078   22.045  ?   ?  0.000000 22.04514 
1 1 1    0   17    4 o   30.167   11.660   60.866   79.696   60.866   79.696   0.0000   0.0000   30.167   11.660  ?   ?  0.000000 11.65988 
1 1 1    0   17    5 f   29.444   11.346   59.261   75.282   62.102   77.035  -1.0365  354.889   29.900   11.489   44.460   20.678 -14.56006 23.65498 
1 1 1    0   17    6 o   50.674   12.221  241.298   97.633  287.944  109.255   56.378  217.533   55.176   12.680   39.155   17.396 16.02053 21.52692 
1 1 1    0   17    7 o   29.042   11.043   62.756   70.707   69.202   82.359   44.687  137.892   30.633   11.849   33.147   14.304 -2.513895 18.57474 
1 1 1    0   17    8 o   55.291   10.413  280.123   88.461  410.955  120.416  126.738  130.383   66.048   11.867   37.825   14.831 28.22302 18.99430 
1 1 1    0   17    9 o   23.185   10.126   5.4148   70.829   12.316   83.961 -11.6169  131.900   25.326   11.044   28.707   13.076 -3.381319 17.11583 
1 1 1    0   17   10 o   26.109   11.635   8.0749   98.091 -49.0448  145.989   55.085  132.441   27.658   12.992   31.485   13.796 -3.827204 18.95094 
1 1 1    0   18    0 o   52.622   11.230  251.266   91.390  257.326   93.809  138.281  405.072   53.176   11.402   49.568   22.706 3.607327 25.40818 
1 1 1    0   18    1 o   37.731   11.769  129.446   78.509  136.366   80.405 -12.1210  363.677   38.609   11.888   43.996   20.616 -5.387512 23.79779 
1 1 1    0   18    2 o   25.071   10.536   20.579   71.415   20.579   71.415   0.0000   0.0000   25.071   10.536  ?   ?  0.000000 10.53607 
1 1 1    0   18    3 o   58.742   9.8795  308.261   89.280  306.709   98.283  315.584  213.534   57.840   11.056   52.382   19.341 5.458958 22.27825 
1 1 1    0   18    4 o   32.022   11.275   88.608   71.526  128.955   81.491 -46.7604  149.266   37.170   12.039   29.474   13.604 7.695860 18.16553 
1 1 1    0   18    5 o   46.725   11.477  207.409   84.915  293.716  107.352   63.149  138.791   55.078   12.506   33.868   14.478 21.20987 19.13119 
1 1 1    0   18    6 o   47.331   12.356  221.179   94.278  442.972  134.365   6.0930  132.318   66.962   13.049   29.824   13.386 37.13749 18.69434 
1 1 1    0   18    7 o   21.633   9.5694  -1.9376   65.131 -16.6559   75.693   40.037  127.827   22.078   9.9972   30.593   13.476 -8.514597 16.77897 
1 1 1    0   19    0 o   28.375   11.071   57.850   72.381   83.489   78.600 -85.1963  185.657   31.537   11.716   30.698   14.492 0.8383121 18.63548 
1 1 1    0   19    1 o   20.919   9.4397 -19.1898   66.818 -19.4781   72.653 -17.6083  170.182   21.795   9.8385   31.831   14.631 -10.03574 17.63136 
1 1 1    0   19    2 o   32.781   10.957   98.895   67.313   95.296   74.582  114.706  156.315   32.497   11.506   37.277   15.623 -4.779469 19.40224 
1 1 1    0   19    3 o   47.212   11.015  214.912   81.431  283.721   97.897   60.385  146.706   53.862   11.728   33.182   14.531 20.67982 18.67286 
1 1 1    0   19    4 o   35.801   11.844  128.460   78.709  179.010   98.360   38.460  131.244   40.975   13.221   30.479   13.528 10.49579 18.91596 
1 1 1    0   19    5 f   33.378   12.814  108.298   95.777  116.495  141.531  101.374  130.090   35.107   14.797   33.813   14.216 1.294537 20.51936 
1 1 1    0   20    0 f   42.279   10.989  179.908   74.788  207.983   89.937  116.982  134.646   44.369   12.288   34.615   14.503 9.753441 19.00846 
1 1 1    1  -20    0 o   27.467   10.919   60.675   71.583   55.199  126.773   63.239   86.732   30.391   13.402   28.639   11.787 1.752129 17.84750 
1 1 1    1  -20    1 o   36.648   11.251  136.876   72.076  101.618  148.111  147.816   82.504   34.011   14.751   37.503   12.110 -3.491661 19.08484 
1 1 1    1  -20    2 o   28.237   10.490   70.627   63.001   84.709  164.792   68.216   68.180   33.855   15.085   28.211   10.816 5.644253 18.56184 
1 1 1    1  -20    3 o   35.886   9.5353  123.419   55.508  167.509   88.478   94.803   71.281   39.739   12.510   31.438   11.235 8.300514 16.81453 
1 1 1    1  -20    4 o   28.316   9.6135   73.829   51.823  120.699   85.228   46.334   65.277   34.445   12.288   25.697   10.355 8.747393 16.06922 
1 1 1    1  -20    5 o   44.983   11.574  207.162   83.519   0.0000   0.0000  207.162   83.519  ?   ?    44.983   11.574 0.000000 11.57369 
1 1 1    1  -20    6 o   43.100   8.8437  174.040   58.759  266.158   99.133  124.148   72.956   50.091   12.459   34.836   11.397 15.25520 16.88563 
1 1 1    1  -20    8 o   22.051   9.0339   29.229   50.661   32.761   76.385   26.455   67.692   25.002   10.716   23.647   10.110 1.355820 14.73229 
1 1 1    1  -20    9 o   20.939   8.8428   19.603   50.704 -15.7759   71.728   54.939   71.684   20.910   9.5697   26.438   10.779 -5.528315 14.41403 
1 1 1    1  -19    0 o   29.324   10.833   70.457   66.998   9.7147  202.411   77.931   71.000   34.943   16.023   30.439   11.166 4.504551 19.52995 
1 1 1    1  -19    1 o   58.851   9.9563  314.634   90.126  221.039  244.107  329.406   96.977   45.282   19.275   59.812   10.551 -14.53022 21.97384 
1 1 1    1  -19    2 o   59.934   7.6223  310.183   71.217  501.829  141.834  245.576   82.351   72.021   12.817   51.609   10.364 20.41206 16.48271 
1 1 1    1  -19    3 o   19.537   8.5301  -1.7994   50.229 -16.2256   82.445   6.7157   63.341   23.445   10.541   22.433   9.6877 1.012043 14.31671 
1 1 1    1  -19    4 o   36.373   11.200  124.527   71.366   44.704  320.343  128.695   73.206   40.968   19.245   36.898   11.341 4.070278 22.33797 
1 1 1    1  -19    5 o   44.170   11.044  185.056   77.597   0.8690  322.660  196.362   79.944   39.789   18.878   45.483   11.114 -5.694576 21.90667 
1 1 1    1  -19    6 o   27.333   10.879   49.865   71.133  109.259  316.423   46.704   73.001   42.088   19.558   27.197   10.953 14.89130 22.41638 
1 1 1    1  -19    7 o   47.798   11.216  218.641   84.041  355.174  324.802  208.845   87.004   49.468   21.642   46.314   11.757 3.153316 24.62970 
1 1 1    1  -19    8 o   51.501   8.2703  235.570   65.638  283.402  100.694  200.228   86.554   53.729   12.047   45.056   11.876 8.673286 16.91670 
1 1 1    1  -19    9 o   40.485   8.9686  150.533   56.389  202.475   89.874  116.811   72.417   44.815   12.231   34.793   11.353 10.02193 16.68850 
1 1 1    1  -19   10 o   28.233   9.4929   71.907   50.526   95.786   77.867   54.541   66.403   32.054   11.704   26.925   10.576 5.128916 15.77428 
1 1 1    1  -19   11 o   26.145   9.4770   59.201   50.921   80.746   74.947   40.728   69.400   29.878   11.367   25.475   10.520 4.403366 15.48835 
1 1 1    1  -19   12 o   39.538   9.3798  151.969   58.260  166.482   85.307  139.283   79.758   38.919   12.287   35.968   11.924 2.950886 17.12170 
1 1 1    1  -19   13 o   20.049   8.6100   13.200   49.490   14.036   69.828   12.356   70.151   22.639   9.9665   22.550   9.9551 0.8976746E-01 14.08674 
1 1 1    1  -18    0 o   27.543   10.829   46.911   69.677  413.137  424.461   36.769   70.635   57.588   24.974   26.622   10.756 30.96508 27.19137 
1 1 1    1  -18    1 o   53.932   11.100  262.862   92.301   0.0000   0.0000  262.862   92.301  ?   ?    53.932   11.100 0.000000 11.09980 
1 1 1    1  -18    2 o   74.873   7.1067  469.353   83.854  551.744  139.985  423.244  104.721   78.414   11.537   69.691   9.6824 8.723061 15.06170 
1 1 1    1  -18    3 o   35.089   9.6964  109.316   56.074  151.519   89.538   82.083   71.925   40.586   12.553   31.750   11.293 8.836466 16.88510 
1 1 1    1  -18    4 o   55.304   7.7025  260.147   66.101  297.645  106.863  236.909   84.125   56.840   12.155   51.369   10.618 5.470936 16.13969 
1 1 1    1  -18    5 o  105.524   7.0966  929.889  118.751  1137.39  209.540  831.712  144.132  112.449   11.862   98.202   9.3132 14.24693 15.08099 
1 1 1    1  -18    6 o   31.473   9.5680   86.754   52.292  122.941   83.311   63.229   67.172   36.985   12.183   29.077   10.826 7.907888 16.29772 
1 1 1    1  -18    7 o   39.124   8.8567  135.370   53.982  117.666   79.464  150.542   73.561   36.176   11.897   40.499   11.071 -4.323380 16.25157 
1 1 1    1  -18    8 o   30.311   9.3743   80.528   49.932   95.617   75.979   69.056   66.247   33.269   11.626   29.533   10.793 3.736256 15.86419 
1 1 1    1  -18    9 o   75.823   7.1471  487.222   85.417  619.550  150.096  423.841  103.878   81.698   11.865   69.019   9.7040 12.67807 15.32828 
1 1 1    1  -18   10 o   47.277   11.140  210.892   82.627 -32.4364  379.831  222.979   84.655   41.199   19.800   48.642   11.150 -7.442833 22.72352 
1 1 1    1  -18   11 o   44.688   11.614  193.737   83.537   29.843  333.638  204.699   86.286   40.244   19.124   45.873   11.743 -5.629055 22.44131 
1 1 1    1  -18   12 o   62.842   7.2573  341.846   71.406  394.027  113.613  307.776   91.804   63.982   11.558   57.324   10.425 6.657318 15.56479 
1 1 1    1  -18   13 o   64.609   7.2691  363.890   73.609  409.745  111.192  328.119   98.209   65.214   11.087   58.352   10.954 6.862110 15.58540 
1 1 1    1  -18   14 o   35.333   9.6940  121.211   56.281   97.707   76.320  149.229   83.327   31.648   11.582   37.555   12.175 -5.907249 16.80376 
1 1 1    1  -17    0 o   34.803   11.173  105.417   70.306   0.0000   0.0000  105.417   70.306  ?   ?    34.803   11.173 0.000000 11.17253 
1 1 1    1  -17    1 o   50.955   7.4277  219.475   58.593  245.042   91.429  201.656   76.328   52.164   11.314   47.634   10.343 4.530132 15.32914 
1 1 1    1  -17    2 o   85.003   7.0766  601.527   95.074  792.082  172.559  518.469  113.925   94.421   11.709   77.650   9.3891 16.77105 15.00859 
1 1 1    1  -17    3 o   57.273   6.9101  274.479   61.849  338.417   99.950  234.803   78.734   61.964   10.487   51.666   9.9147 10.29791 14.43183 
1 1 1    1  -17    4 o   18.749   7.9510   4.4892   41.268 -10.5433   63.911   15.239   54.045   21.557   9.5102   22.241   9.2423 -0.6839638 13.26136 
1 1 1    1  -17    5 o   26.225   8.8642   55.508   44.058   79.319   67.676   37.994   58.042   31.242   10.970   25.319   9.9044 5.923244 14.77946 
1 1 1    1  -17    6 o   47.871   7.3541  194.359   54.357  279.510   89.815  145.143   68.282   56.144   10.413   40.196   10.526 15.94770 14.80601 
1 1 1    1  -17    7 o   97.824   8.8465  816.565  136.540  801.318  143.979  952.768  430.326   96.440   9.4826   81.374   27.702 15.06512 29.28018 
1 1 1    1  -17    8 o   20.432   9.1364 -17.8731   61.028 -23.2014   61.821  185.676  382.100   20.176   9.0945   50.526   22.708 -30.34960 24.46108 
1 1 1    1  -17    9 o   54.696   7.3295  253.074   62.335  319.974   99.360  209.652   80.048   59.798   10.815   48.224   10.688 11.57409 15.20531 
1 1 1    1  -17   10 o   49.499   7.5913  209.108   58.022  236.703   87.855  187.762   77.271   51.017   11.111   45.464   10.813 5.553349 15.50445 
1 1 1    1  -17   11 o   40.255   8.8350  143.115   55.171   92.597   75.616  200.620   80.676   33.016   11.595   46.808   10.993 -13.79273 15.97798 
1 1 1    1  -17   12 o   42.510   8.3511  158.837   54.604  122.775   75.068  199.356   79.573   36.506   11.526   46.422   10.928 -9.915493 15.88331 
1 1 1    1  -17   13 o   78.535   9.3890  549.248  115.279  491.911  380.962  555.027  120.949   54.762   23.704   78.532   9.8741 -23.76953 25.67825 
1 1 1    1  -17   14 o   83.961   7.2442  605.901   96.065  542.239  119.496  722.218  161.523   77.028   9.9593   86.669   12.007 -9.641052 15.59967 
1 1 1    1  -17   15 o   40.623   9.1429  153.039   57.811  136.181   77.006  174.812   87.513   37.012   11.673   41.350   12.335 -4.338478 16.98237 
1 1 1    1  -17   16 f   79.896   11.344  634.583  140.503  634.583  140.503   0.0000   0.0000   79.896   11.344  ?   ?  0.000000 11.34390 
1 1 1    1  -17   17 o   21.076   9.0316   17.179   54.247   17.446   78.110   16.931   75.396   23.745   10.493   23.439   10.336 0.3051243 14.72826 
1 1 1    1  -16    0 o   50.382   10.462  223.332   81.320 -79.3757  340.121  241.685   83.749   43.589   20.263   52.499   10.369 -8.909737 22.76191 
1 1 1    1  -16    1 o   50.558   7.3230  214.650   57.333  225.628   86.950  206.205   76.261   50.399   11.115   48.490   10.184 1.909096 15.07510 
1 1 1    1  -16    2 o   74.552   6.5058  458.283   76.588  554.166  130.432  407.826   94.617   80.101   10.458   69.387   8.7433 10.71409 13.63175 
1 1 1    1  -16    3 o   49.418   7.0337  204.475   53.877  244.311   83.423  175.972   70.567   52.850   10.266   44.741   10.125 8.108395 14.41899 
1 1 1    1  -16    4 o  116.315   6.3547  1110.05  117.449  1313.87  208.845  1015.77  142.038  123.512   10.707  110.271   8.1330 13.24146 13.44564 
1 1 1    1  -16    5 o   79.736   6.4268  523.895   81.042  607.723  132.462  473.743  102.456   84.051   10.082   74.780   8.7556 9.271507 13.35295 
1 1 1    1  -16    6 o   78.431   6.4586  507.543   80.078  598.242  135.059  458.374   99.442   83.106   10.418   73.549   8.6414 9.557686 13.53526 
1 1 1    1  -16    7 o   81.868   7.0496  556.827   91.157  675.469  157.349  496.892  111.836   87.470   11.561   76.132   9.4101 11.33851 14.90698 
1 1 1    1  -16    8 o   20.555   8.2435   19.303   41.160   4.3771   62.789   30.550   54.503   22.651   9.7119   24.035   9.5366 -1.384367 13.61127 
1 1 1    1  -16    9 o   22.029   8.4478   29.743   41.600   32.625   63.487   27.575   55.069   25.446   10.226   23.742   9.5304 1.703680 13.97884 
1 1 1    1  -16   10 o   47.814   7.0733  193.167   52.317  171.514   72.371  216.869   75.717   43.687   10.513   49.503   9.9348 -5.815708 14.46465 
1 1 1    1  -16   11 o   52.428   9.2443  240.213   74.480  215.111   75.549  1108.04  444.216   49.218   9.9655   87.474   28.084 -38.25581 29.79967 
1 1 1    1  -16   12 o  101.540   7.9179  870.650  127.224  1280.38  258.529  739.717  146.145  116.649   14.187   91.949   10.133 24.69976 17.43439 
1 1 1    1  -16   13 o   95.390   6.8791  759.770  103.962  759.632  154.086  759.885  140.853   92.613   10.623   93.480   9.5821 -0.8675232 14.30620 
1 1 1    1  -16   14 o   30.530   9.3372   82.076   49.696   55.993   66.740  114.534   74.451   28.014   10.710   35.523   11.507 -7.509022 15.72013 
1 1 1    1  -16   15 o   26.157   10.596   39.549   68.741   0.0000   0.0000   39.549   68.741  ?   ?    26.157   10.596 0.000000 10.59567 
1 1 1    1  -16   16 o   44.176   8.8896  177.185   60.469  174.132   83.969  180.473   87.152   41.920   11.967   42.524   12.208 -0.6046753 17.09527 
1 1 1    1  -16   17 o   39.083   9.5040  144.129   58.675  134.461   79.777  155.522   86.600   36.544   11.916   38.857   12.392 -2.313183 17.19173 
1 1 1    1  -16   18 o   27.497   10.006   69.924   56.838   73.466   78.446   66.011   82.467   28.741   11.429   28.246   11.544 0.4949074 16.24456 
1 1 1    1  -15    0 o   81.752   8.5223  559.432  109.494  490.529  310.523  569.216  117.010   67.632   23.512   82.217   9.0739 -14.58486 25.20181 
1 1 1    1  -15    1 o   44.321   9.6560  170.279   66.330  303.471  296.437  163.259   68.056   57.314   22.394   43.274   10.052 14.04092 24.54637 
1 1 1    1  -15    2 o   24.404   9.3870   35.403   51.461   48.996  290.993   34.964   52.285   45.924   20.275   24.464   9.4475 21.45991 22.36808 
1 1 1    1  -15    3 o   93.820   8.3525  733.634  123.684  697.748  324.074  739.752  133.813   80.121   23.699   93.868   9.0495 -13.74741 25.36792 
1 1 1    1  -15    4 o   31.545   9.8359   83.793   54.844  151.126  288.123   81.262   55.866   49.744   21.048   31.209   9.9530 18.53511 23.28219 
1 1 1    1  -15    5 o   51.594   9.3418  228.602   74.047   3.8696  291.293  244.126   76.562   44.114   19.826   53.360   9.3357 -9.245903 21.91419 
1 1 1    1  -15    6 o   61.797   6.1864  314.220   60.158  337.190   90.218  295.830   80.725   62.899   9.2704   59.014   8.8488 3.885487 12.81574 
1 1 1    1  -15    7 f   68.086   5.7476  379.576   61.834  336.008   82.142  436.549   93.933   63.112   8.3661   72.078   8.3236 -8.965340 11.80142 
1 1 1    1  -15    8 o   57.371   6.0584  271.271   54.601  308.589   84.852  244.898   71.332   60.082   9.1426   53.598   8.6375 6.484100 12.57751 
1 1 1    1  -15    9 o   36.777   7.5699  115.625   42.925  101.661   62.298  128.247   59.229   34.260   10.450   38.231   9.6980 -3.970387 14.25642 
1 1 1    1  -15   10 o   28.182   8.4839   67.425   41.261   74.554   60.460   61.211   56.451   30.311   10.383   28.196   10.007 2.114983 14.42054 
1 1 1    1  -15   11 o   24.820   8.5231   48.397   40.745   39.376   59.139   56.548   56.217   25.669   10.010   27.480   9.9581 -1.811302 14.11943 
1 1 1    1  -15   12 o   39.048   8.1084  131.997   48.849  141.996   71.012  123.016   67.303   39.705   10.887   37.102   10.751 2.603294 15.30061 
1 1 1    1  -15   13 o   27.333   10.033   55.599   57.325   46.632   58.102  384.278  351.753   26.287   10.007   57.068   23.636 -30.78153 25.66669 
1 1 1    1  -15   14 o   48.309   7.6148  199.355   56.732  225.429   81.362  174.681   79.147   50.077   10.521   43.666   11.283 6.411377 15.42693 
1 1 1    1  -15   15 o   20.748   8.5661   15.039   45.995  -8.0302   63.652   40.247   66.537   21.570   9.5047   26.421   10.520 -4.851181 14.17778 
1 1 1    1  -15   16 o   93.669   6.9554  738.724  103.175  681.815  136.438  814.730  157.677   87.635   9.9366   95.265   10.554 -7.629372 14.49582 
1 1 1    1  -15   17 o   75.994   10.984  538.216  129.281   0.0000   0.0000  538.216  129.281  ?   ?    75.994   10.984 0.000000 10.98436 
1 1 1    1  -15   18 o   27.491   9.8224   65.026   54.476   97.309   74.883   28.734   79.395   32.310   11.519   25.849   10.998 6.461315 15.92613 
1 1 1    1  -15   19 o   28.854   10.060   78.207   56.863   56.751   77.108  103.786   84.192   27.406   11.177   32.306   12.102 -4.900026 16.47349 
1 1 1    1  -14    0 o   45.452   9.4910  176.829   66.586  240.712  247.171  171.831   69.142   54.154   20.633   44.676   9.9573 9.477886 22.91041 
1 1 1    1  -14    1 f   48.665   6.8046  195.957   51.374  209.880   78.714  185.625   67.807   49.394   10.324   46.629   9.4409 2.764729 13.98958 
1 1 1    1  -14    2 o   65.361   5.7691  347.866   59.527  412.267   93.841  304.503   77.002   70.401   8.5311   60.470   8.1946 9.930992 11.82920 
1 1 1    1  -14    3 o   71.510   5.7865  415.951   65.435  460.017  101.950  385.081   85.330   74.331   8.7677   68.178   7.9988 6.153412 11.86819 
1 1 1    1  -14    4 o  140.355   6.3626  1597.48  142.439  1772.35  236.286  1497.66  178.522  145.627   10.238  134.867   8.3398 10.76001 13.20456 
1 1 1    1  -14    5 o   98.138   6.0638  783.104   94.454  859.010  149.279  732.427  121.975  101.518   9.3233   94.149   8.2045 7.369293 12.41924 
1 1 1    1  -14    6 o   96.398   6.2357  757.146   95.365  836.081  150.249  703.892  123.410   99.946   9.5408   92.097   8.4970 7.849373 12.77598 
1 1 1    1  -14    7 o  153.161   6.4118  1908.09  156.637  2071.18  254.677  1808.86  198.654  156.941   10.230  147.845   8.4592 9.095795 13.27434 
1 1 1    1  -14    8 o   44.583   6.6145  165.362   45.610  189.777   69.586  146.974   60.391   46.901   9.6246   41.234   9.3923 5.667110 13.44798 
1 1 1    1  -14    9 o   32.506   9.6105   90.371   53.305   77.929  290.269   90.806   54.227   46.804   20.469   32.596   9.7064 14.20793 22.65368 
1 1 1    1  -14   10 o   24.243   8.0072   46.917   35.980   64.287   53.976   33.026   48.268   28.535   9.8091   23.590   9.0864 4.945301 13.37091 
1 1 1    1  -14   11 o   56.316   5.9526  261.283   52.659  232.019   70.839  297.425   78.725   52.039   8.8513   59.171   8.5925 -7.131989 12.33599 
1 1 1    1  -14   12 o   34.632   7.8732  103.301   42.505   72.953   57.253  140.570   63.446   29.904   10.105   39.918   9.9890 -10.01365 14.20874 
1 1 1    1  -14   13 o   21.305   8.2454   26.342   39.894   44.901   55.417   6.3785   57.477   25.892   9.7927   21.959   9.3503 3.933336 13.53978 
1 1 1    1  -14   14 o   40.703   7.9137  142.764   49.527  102.919   64.650  199.372   77.057   34.239   10.680   47.192   10.507 -12.95370 14.98164 
1 1 1    1  -14   15 f  100.065   9.9539  871.365  156.762  903.992  171.597  706.772  385.418  101.210   10.796   70.788   26.009 30.42216 28.16111 
1 1 1    1  -14   16 o   55.923   7.3202  264.791   63.728  268.840   88.646  260.460   91.681   54.770   10.530   53.579   11.093 1.190434 15.29492 
1 1 1    1  -14   17 o   33.922   9.4417  102.970   52.962   70.059   70.120  146.683   80.812   29.939   11.078   39.673   11.857 -9.734535 16.22669 
1 1 1    1  -14   18 o   31.592   11.614   85.294   76.869   0.0000   0.0000   85.294   76.869  ?   ?    31.592   11.614 0.000000 11.61436 
1 1 1    1  -14   19 o   40.367   9.7618  152.902   62.163  137.712   83.922  171.368   92.532   37.224   12.226   40.919   12.779 -3.695213 17.68521 
1 1 1    1  -14   20 o   20.311   8.9069   3.1471   55.292 -22.2665   73.707   35.853   83.616   21.114   9.6769   26.261   11.232 -5.146769 14.82584 
1 1 1    1  -13    0 o  136.713   6.5706  1508.96  143.279  1638.14  230.023  1427.07  183.149  140.855   10.310  132.064   8.7442 8.791199 13.51877 
1 1 1    1  -13    1 f   85.289   5.7184  587.899   77.342  697.181  127.348  524.036   97.352   92.138   8.7712   80.055   7.7198 12.08324 11.68455 
1 1 1    1  -13    2 o   88.912   5.6041  638.269   79.068  669.034  116.690  612.153  107.512   90.427   8.1789   86.549   7.8742 3.877876 11.35330 
1 1 1    1  -13    3 o   67.660   5.8167  371.093   62.162  399.347   93.692  348.875   83.083   69.562   8.6297   65.066   8.1868 4.496422 11.89518 
1 1 1    1  -13    4 o  103.881   5.4890  870.253   90.626  960.663  143.742  810.605  116.754  108.385   8.3798   99.795   7.3874 8.590263 11.17118 
1 1 1    1  -13    5 o  210.030   9.6644  3614.79  323.758  3426.85  347.116  4871.96  897.752  203.615   10.726  226.092   25.330 -22.47667 27.50725 
1 1 1    1  -13    6 o   99.597   8.4447  814.312  132.889  810.666  152.295  825.949  272.050   98.896   9.7830   95.507   18.527 3.388824 20.95126 
1 1 1    1  -13    7 o   97.388   7.1130  773.470  109.727  1095.03  219.896  666.857  126.617  113.675   12.325   89.798   8.9597 23.87685 15.23781 
1 1 1    1  -13    8 f  169.862   6.9149  2343.12  187.348  2585.68  312.036  2206.39  234.273  175.595   11.199  163.585   9.0135 12.01035 14.37602 
1 1 1    1  -13    9 o   85.831   5.5865  597.804   76.064  651.172  117.740  559.575   99.650   88.657   8.4275   82.402   7.6699 6.254723 11.39518 
1 1 1    1  -13   10 f   81.605   5.7865  542.249   74.830  580.017  112.074  511.868  100.518   83.434   8.5421   78.484   8.1484 4.949318 11.80520 
1 1 1    1  -13   11 o  103.473   7.7284  885.715  126.630  915.373  342.853  881.030  136.264   92.988   23.194  102.877   8.3769 -9.889183 24.66014 
1 1 1    1  -13   12 o   62.247   6.2385  319.071   61.105  300.629   82.206  341.842   91.346   59.434   8.9492   63.284   9.3295 -3.850063 12.92773 
1 1 1    1  -13   13 f   58.345   6.2288  281.121   57.070  324.608   87.162  248.488   75.506   61.610   9.1474   53.772   9.1301 7.838501 12.92415 
1 1 1    1  -13   14 o   39.860   7.6278  135.701   46.729  150.719   66.576  121.118   65.605   41.255   10.180   37.020   10.581 4.234467 14.68288 
1 1 1    1  -13   15 o   71.439   6.4079  422.751   72.240  385.091   96.798  470.095  108.532   66.792   9.3417   73.844   9.4298 -7.052605 13.27364 
1 1 1    1  -13   16 o   67.904   6.6864  384.551   71.480  414.600  103.880  357.529   98.509   68.946   9.7155   63.786   10.012 5.160442 13.95117 
1 1 1    1  -13   17 o  106.242   7.1851  943.740  121.041  945.451  176.340  942.216  166.445  103.380   10.856  103.805   10.184 -0.4250793 14.88530 
1 1 1    1  -13   18 o   43.793   8.5808  168.182   57.795  171.449   79.051  164.431   84.709   43.027   11.354   41.915   12.037 1.111805 16.54653 
1 1 1    1  -13   19 o   31.003   9.8043   86.436   54.296   62.987   73.167  115.178   81.004   28.973   11.179   35.206   12.019 -6.232620 16.41437 
1 1 1    1  -13   20 f  101.080   7.8240  891.192  125.160  925.128  180.995  860.093  173.264   97.909   11.830   94.494   11.749 3.414368 16.67306 
1 1 1    1  -13   21 o   55.061   8.7773  280.641   74.497  350.378  111.541  224.480  100.096   57.803   12.465   45.105   13.123 12.69705 18.09897 
1 1 1    1  -12    0 o   77.633   5.5284  485.620   68.008  528.591  101.895  451.100   91.327   80.572   8.0359   74.417   7.8106 6.155052 11.20629 
1 1 1    1  -12    1 o  188.674   11.481  2912.02  343.875   0.0000   0.0000  2912.02  343.875  ?   ?   188.674   11.481 0.000000 11.48132 
1 1 1    1  -12    2 o  185.340   7.4235  2764.72  219.455  2983.47  353.047  2626.97  280.155  190.936   11.648  179.802   9.8058 11.13402 15.22613 
1 1 1    1  -12    3 o  119.078   5.8581  1137.38  111.265  1235.89  175.546  1071.23  143.850  123.336   8.9853  115.034   7.8877 8.301880 11.95619 
1 1 1    1  -12    4 o  108.423   7.7758  952.086  133.579  952.086  133.579   0.0000   0.0000  108.423   7.7758  ?   ?  0.000000 7.775772 
1 1 1    1  -12    5 o  123.339   8.0521  1232.76  157.538  1232.76  157.538   0.0000   0.0000  123.339   8.0521  ?   ?  0.000000 8.052081 
1 1 1    1  -12    6 o   34.100   7.5425   97.415   39.936  109.149   59.354   87.709   53.983   36.081   9.9782   32.615   9.6783 3.466785 13.90088 
1 1 1    1  -12    7 o  131.322   6.6499  1392.64  138.837  1423.81  206.266  1366.83  187.730  131.813   9.8827  129.380   9.1561 2.432190 13.47231 
1 1 1    1  -12    8 o   68.035   5.4789  374.398   58.952  426.581   91.654  337.576   76.991   72.086   8.1124   64.131   7.6795 7.955566 11.17070 
1 1 1    1  -12    9 o  106.198   8.1933  922.938  137.711  906.430  162.524  964.962  259.309  104.650   9.8527  105.074   15.976 -0.4236679 18.76954 
1 1 1    1  -12   10 o   27.662   7.5822   64.251   34.449   63.562   49.707   64.887   47.787   28.393   9.4132   28.453   9.2192 -0.6027603E-01 13.17578 
1 1 1    1  -12   11 o   73.201   5.8665  436.124   67.920  426.951   94.364  445.986   97.839   71.672   8.4146   73.228   8.5368 -1.556252 11.98679 
1 1 1    1  -12   12 o   89.543   5.6539  651.864   80.337  592.353  101.450  751.937  131.556   84.690   7.5907   94.971   8.7842 -10.28046 11.60950 
1 1 1    1  -12   13 o  119.185   11.150  1219.41  209.494   0.0000   0.0000  1219.41  209.494  ?   ?   119.185   11.150 0.000000 11.14965 
1 1 1    1  -12   14 o  122.103   6.7995  1226.48  131.899  1090.16  167.869  1446.43  213.231  113.562   9.3508  130.088   10.362 -16.52656 13.95775 
1 1 1    1  -12   15 f   33.173   8.3644   95.288   44.248   83.977   59.827  108.946   65.742   31.616   10.320   35.334   10.725 -3.717285 14.88359 
1 1 1    1  -12   16 o   68.927   6.5351  394.065   70.989  378.181   96.538  412.767  104.752   66.191   9.4087   68.987   9.7948 -2.795952 13.58166 
1 1 1    1  -12   17 o   86.726   6.5858  624.183   90.420  608.243  127.562  640.280  128.188   83.731   9.7330   86.093   9.4927 -2.362381 13.59574 
1 1 1    1  -12   18 o   30.664   10.978   75.492   68.083   81.457   69.098 -123.1607  398.750   31.461   11.081   43.197   20.633 -11.73676 23.42033 
1 1 1    1  -12   19 o   69.857   7.0572  411.014   77.555  420.210  109.348  401.706  110.014   68.695   10.297   66.894   10.669 1.801292 14.82778 
1 1 1    1  -12   20 o   49.591   8.6000  218.329   65.559  206.650   88.032  232.872   98.232   46.221   11.877   48.639   12.571 -2.418571 17.29414 
1 1 1    1  -12   21 o   24.706   9.8172   40.309   57.836   38.249   75.095   43.314   90.675   26.261   10.902   28.106   11.845 -1.845423 16.09861 
1 1 1    1  -12   22 o   37.111   10.736  140.706   67.171  178.034   96.858  106.119   93.234   39.624   13.140   32.370   12.583 7.254681 18.19348 
1 1 1    1  -11    0 o  233.536   10.275  4403.99  382.743  4451.95  482.293  4322.41  629.044  233.601   12.995  228.146   17.418 5.455505 21.73165 
1 1 1    1  -11    1 o  188.534   10.822  2882.09  324.074  2607.10  376.525  3667.99  636.542  178.522   13.319  209.245   19.290 -30.72241 23.44109 
1 1 1    1  -11    2 f  173.137   7.8423  2407.46  216.571  2404.52  269.688  2412.81  363.424  172.414   9.8476  171.703   13.375 0.7103729 16.60954 
1 1 1    1  -11    3 o  184.094   7.3582  2719.78  216.062  2876.84  332.500  2605.00  284.256  188.267   11.122  179.432   9.9714 8.834885 14.93748 
1 1 1    1  -11    4 o  113.084   6.1193  1027.39  109.963  1001.57  152.311  1055.50  158.922  111.240   8.6524  114.185   8.7935 -2.945641 12.33652 
1 1 1    1  -11    5 o   70.060   5.1853  394.932   57.533  437.197   87.436  362.659   76.404   73.389   7.5786   66.820   7.2869 6.569748 10.51351 
1 1 1    1  -11    6 o   91.374   5.1843  670.469   75.246  755.221  120.244  615.918   96.469   96.586   7.8737   87.312   6.9855 9.274017 10.52583 
1 1 1    1  -11    7 o   95.753   5.5270  737.029   84.053  828.834  134.437  678.110  107.699  101.062   8.4165   91.530   7.4415 9.531853 11.23444 
1 1 1    1  -11    8 o  235.361   8.9698  4479.19  336.732  4712.44  522.601  4313.60  440.323  238.841   13.777  229.403   12.076 9.437943 18.32029 
1 1 1    1  -11    9 o   37.078   7.1077  114.391   40.505  112.020   57.848  116.671   56.734   36.494   9.7519   37.205   9.5209 -0.7112541 13.62888 
1 1 1    1  -11   10 f   59.551   5.5262  287.357   51.892  248.029   68.534  340.198   79.441   54.764   8.0895   64.354   7.9055 -9.590351 11.31092 
1 1 1    1  -11   11 o   70.299   7.6647  405.694   84.550  373.059   90.204  641.818  242.633   67.120   8.6252   84.012   18.598 -16.89183 20.50084 
1 1 1    1  -11   12 o  135.195   7.2542  1490.32  155.858  1517.76  252.709  1473.48  198.001  133.979   11.951  133.464   9.3604 0.5153809 15.18027 
1 1 1    1  -11   13 o   92.756   6.4847  702.403   95.337  751.565  147.525  667.149  124.928   94.542   9.9315   89.493   8.8687 5.048531 13.31494 
1 1 1    1  -11   14 o   46.779   9.6222  189.009   69.398   0.0000   0.0000  189.009   69.398  ?   ?    46.779   9.6222 0.000000 9.622154 
1 1 1    1  -11   15 o   61.808   6.3402  315.084   61.621  318.267   86.231  311.763   88.088   61.083   9.1309   60.301   9.4707 0.7821808 13.15553 
1 1 1    1  -11   16 o   41.150   7.4723  143.874   47.238  118.039   63.298  176.348   70.967   36.637   10.366   44.725   10.177 -8.087978 14.52699 
1 1 1    1  -11   17 o   88.271   6.8464  646.349   95.640  686.448  141.791  612.877  129.547   88.992   10.172   84.265   9.8230 4.727402 14.14065 
1 1 1    1  -11   18 o   56.876   6.9570  271.600   61.797  292.497   88.285  251.526   86.530   57.642   9.9629   53.044   10.598 4.598171 14.54579 
1 1 1    1  -11   19 o   34.375   11.262  103.605   71.227   93.814   72.182  466.547  439.453   33.161   11.345   59.453   25.597 -26.29132 27.99819 
1 1 1    1  -11   20 o  106.906   8.5172  981.334  144.028  1105.60  213.878  878.222  194.825  109.248   12.499   96.824   12.939 12.42414 17.98989 
1 1 1    1  -11   21 o   58.140   12.307  329.224  110.570   0.0000   0.0000  329.224  110.570  ?   ?    58.140   12.307 0.000000 12.30678 
1 1 1    1  -11   22 o   45.310   9.9639  194.506   70.051  226.648   95.694  157.395  102.823   46.875   12.550   38.659   13.524 8.216518 18.44993 
1 1 1    1  -11   23 o   54.896   9.4433  290.316   79.704  460.369  141.152  210.714   96.573   62.598   14.432   42.899   12.994 19.69835 19.42004 
1 1 1    1  -10    0 o   50.159   6.3593  204.536   49.734  227.361   75.928  187.384   65.820   52.410   9.4295   47.535   9.0109 4.874989 13.04265 
1 1 1    1  -10    1 o   91.328   5.7707  669.702   83.630  656.813  115.952  683.675  120.732   90.137   8.1534   91.951   8.3221 -1.813988 11.65058 
1 1 1    1  -10    2 o  183.060   7.2811  2684.43  212.597  2612.84  286.490  2772.18  317.159  179.974   10.020  185.234   10.781 -5.259796 14.71848 
1 1 1    1  -10    3 o  265.738   9.5023  5675.26  402.764  5848.23  604.115  5536.85  540.386  268.147   14.175  261.620   12.950 6.527130 19.19983 
1 1 1    1  -10    4 o  188.358   7.3989  2843.22  222.288  2953.19  336.098  2757.72  296.363  191.083   11.075  184.853   10.090 6.230759 14.98187 
1 1 1    1  -10    5 o   79.593   4.9731  508.369   62.818  472.357   83.738  554.720   95.001   76.477   6.9404   82.882   7.2593 -6.405563 10.04325 
1 1 1    1  -10    6 o  147.817   8.5255  1761.09  200.153  2791.64  543.006  1599.06  215.314  182.953   18.879  140.614   9.6587 42.33928 21.20654 
1 1 1    1  -10    7 o  254.157   9.4847  5203.40  384.497  5701.31  640.703  4923.15  480.673  263.534   15.308  246.406   12.230 17.12721 19.59395 
1 1 1    1  -10    8 o  224.836   8.5032  4068.12  304.940  4178.41  454.062  3977.50  411.565  226.309   12.629  221.136   11.710 5.173584 17.22290 
1 1 1    1  -10    9 o  234.607   8.9720  4441.19  335.735  4455.76  477.949  4426.99  471.715  233.220   12.899  232.525   12.768 0.6949615 18.14891 
1 1 1    1  -10   10 o   65.550   5.9099  347.493   61.126  344.398   86.980  350.512   85.920   64.750   8.6373   65.374   8.4368 -0.6239471 12.07401 
1 1 1    1  -10   11 o  101.890   6.5933  839.074  106.578  968.214  186.415  776.363  129.903  108.289   10.943   97.575   8.4294 10.71380 13.81303 
1 1 1    1  -10   12 o   78.182   7.7360  500.177   95.204  467.929  103.266  682.871  245.792   75.324   8.7587   87.257   18.247 -11.93267 20.24051 
1 1 1    1  -10   13 o   95.165   6.7535  737.316  101.845  769.287  149.593  709.694  139.046   96.119   9.8990   92.412   9.5721 3.706963 13.77011 
1 1 1    1  -10   14 o   54.038   6.1738  239.666   52.257  222.258   72.072  258.962   75.882   51.163   9.1684   55.414   8.8854 -4.251068 12.76748 
1 1 1    1  -10   15 o   87.286   6.3210  623.382   87.407  537.599  107.236  793.186  150.874   80.192   8.5141   96.836   9.9076 -16.64430 13.06337 
1 1 1    1  -10   16 o  146.516   8.8201  1797.97  205.162  1711.24  264.442  1929.11  325.166  140.189   11.940  146.556   14.084 -6.366577 18.46392 
1 1 1    1  -10   17 o  151.522   8.5680  1924.91  206.223  2015.28  334.022  1869.24  262.152  148.895   14.238  146.719   11.289 2.175995 18.17039 
1 1 1    1  -10   18 o   21.414   8.5498   22.205   44.061  -6.2621   59.113   57.792   66.092   21.098   9.2316   28.559   10.717 -7.461359 14.14518 
1 1 1    1  -10   19 o   82.103   6.9206  562.034   89.784  555.890  124.243  568.751  129.894   79.850   9.9725   80.520   10.354 -0.6703796 14.37537 
1 1 1    1  -10   20 o   32.902   9.9595   95.426   56.748   83.408   74.265  112.290   87.974   31.985   11.464   35.931   12.513 -3.945871 16.97083 
1 1 1    1  -10   21 o   84.094   7.5632  603.001  100.361  605.479  136.030  600.040  148.677   81.759   10.687   80.209   11.989 1.549736 16.06086 
1 1 1    1  -10   22 o   71.324   13.183  508.414  144.451   0.0000   0.0000  508.414  144.451  ?   ?    71.324   13.183 0.000000 13.18318 
1 1 1    1  -10   23 o   25.796   10.619   43.806   70.412 -13.4948   86.222  158.524  121.997   23.207   10.571   37.512   14.447 -14.30490 17.90127 
1 1 1    1   -9    0 o  146.663   9.3393  1733.01  217.338  2385.99  437.742  1519.39  250.378  170.626   16.282  136.898   11.575 33.72739 19.97718 
1 1 1    1   -9    1 o  259.517   13.233  5452.51  545.932  8170.07  1464.93  5014.23  588.311  308.960   30.109  248.335   14.922 60.62527 33.60417 
1 1 1    1   -9    2 o  250.563   13.440  5086.43  535.192  5050.81  739.499  5125.60  775.538  247.825   18.849  249.336   19.660 -1.510559 27.23633 
1 1 1    1   -9    3 o  128.374   5.7493  1317.47  117.722  1294.84  164.863  1341.01  168.154  126.850   8.1920  129.098   8.2088 -2.248108 11.59718 
1 1 1    1   -9    4 o  131.137   5.5590  1374.58  116.276  1447.62  176.502  1318.57  154.552  134.139   8.2902  128.090   7.5987 6.048935 11.24576 
1 1 1    1   -9    6 o  116.003   5.3118  1075.56   98.282  1082.61  140.072  1068.71  137.936  116.002   7.6127  115.260   7.5446 0.7413254 10.71788 
1 1 1    1   -9    7 o  167.406   6.6604  2243.46  177.842  2263.20  255.844  2225.01  247.383  167.529   9.6148  166.150   9.3730 1.378693 13.42754 
1 1 1    1   -9    8 o  135.348   8.2103  1475.76  176.410  3370.46  687.378  1342.17  182.523  199.981   21.908  128.932   8.9305 71.04881 23.65840 
1 1 1    1   -9    9 o   49.173   6.1158  196.594   46.932  208.117   67.578  185.859   65.227   50.158   8.7662   47.299   8.9742 2.858181 12.54517 
1 1 1    1   -9   10 o  222.911   9.6375  4010.97  342.659  4745.14  770.264  3829.82  382.603  236.688   20.609  217.131   11.084 19.55727 23.40049 
1 1 1    1   -9   11 o   75.341   5.8510  457.845   69.759  368.344   90.860  586.358  108.876   67.018   8.7055   84.923   8.1375 -17.90532 11.91659 
1 1 1    1   -9   12 o  105.028   6.7281  891.251  112.117  999.106  189.581  833.240  139.037  110.110   10.939  101.092   8.7078 9.018005 13.98193 
1 1 1    1   -9   13 o  119.012   6.8694  1147.57  129.845  1231.61  220.067  1102.69  160.822  121.654   11.477  116.089   8.7497 5.564240 14.43178 
1 1 1    1   -9   14 o  175.303   8.2094  2508.55  229.543  2316.07  324.423  2701.51  324.824  165.657   12.367  179.708   11.391 -14.05061 16.81398 
1 1 1    1   -9   15 o   55.574   6.1057  253.221   53.230  225.917   73.296  283.693   77.430   51.553   9.2538   58.130   8.6116 -6.576820 12.64089 
1 1 1    1   -9   16 o   57.364   9.2988  280.558   82.169   0.0000   0.0000  280.558   82.169  ?   ?    57.364   9.2988 0.000000 9.298807 
1 1 1    1   -9   17 o  138.499   8.7948  1607.73  193.278  1942.12  348.275  1458.92  232.339  145.598   15.222  129.863   11.330 15.73476 18.97581 
1 1 1    1   -9   18 o   41.367   8.1936  147.084   52.150  143.403   71.968  151.153   75.673   40.109   10.945   41.097   11.226 -0.9887047 15.67858 
1 1 1    1   -9   19 f   71.636   6.8919  427.531   77.775  464.271  112.692  394.114  107.475   73.088   9.9233   66.997   10.394 6.091644 14.37049 
1 1 1    1   -9   20 o   25.908   10.544   31.664   68.450   31.664   68.450   0.0000   0.0000   25.908   10.544  ?   ?  0.000000 10.54443 
1 1 1    1   -9   21 o   77.063   7.6050  502.730   92.259  513.942  126.060  489.798  135.385   75.872   10.715   73.066   12.036 2.805359 16.11441 
1 1 1    1   -9   22 o   35.091   10.789  114.856   66.252  138.525   86.339   80.961  103.321   37.917   12.398   32.665   13.075 5.251930 18.01838 
1 1 1    1   -9   23 o   51.441   12.695  270.628  103.528  270.628  103.528   0.0000   0.0000   51.441   12.695  ?   ?  0.000000 12.69505 
1 1 1    1   -9   24 o   31.622   11.920  101.650   81.940   83.489  107.224  127.144  127.042   30.684   12.903   34.180   14.184 -3.495747 19.17529 
1 1 1    1   -8    0 o  125.838   5.4536  1266.23  109.463  1250.82  151.209  1283.20  158.667  124.681   7.6403  126.249   7.9195 -1.568268 11.00422 
1 1 1    1   -8    1 o  244.374   9.1061  4799.42  354.941  4891.33  523.593  4721.27  482.810  245.251   13.436  241.221   12.592 4.029816 18.41444 
1 1 1    1   -8    3 o  209.848   7.9622  3532.30  266.505  3623.10  395.235  3456.59  360.893  211.494   11.763  206.768   10.982 4.725845 16.09257 
1 1 1    1   -8    4 o   94.828   4.7252  718.536   71.469  712.374  100.140  724.933  102.033   94.091   6.7167   94.913   6.7845 -0.8212814 9.546913 
1 1 1    1   -8    5 o  178.824   8.0841  2563.71  230.581  2498.28  268.302  2748.56  450.980  176.085   9.5890  183.241   15.578 -7.156403 18.29252 
1 1 1    1   -8    6 o   71.943   6.8819  417.999   78.006  471.263  105.850  354.687  115.403   76.138   8.8831   65.434   11.476 10.70374 14.51210 
1 1 1    1   -8    7 o  216.667   8.2038  3762.50  283.513  3782.41  404.863  3743.34  397.145  216.362   11.776  215.277   11.609 1.084335 16.53609 
1 1 1    1   -8    8 o  198.079   7.6675  3143.39  242.248  3129.42  340.053  3157.78  345.186  196.895   10.870  197.762   10.986 -0.8670959 15.45506 
1 1 1    1   -8    9 o  213.070   9.3086  3648.32  316.352  3992.36  628.206  3531.44  366.170  219.914   18.069  209.029   11.022 10.88470 21.16545 
1 1 1    1   -8   10 o   35.014   10.297  100.480   61.337   0.0000   0.0000  100.480   61.337  ?   ?    35.014   10.297 0.000000 10.29701 
1 1 1    1   -8   11 o  210.508   9.2399  3571.74  310.242  3292.42  440.044  3847.81  437.464  200.352   13.855  217.133   12.687 -16.78113 18.78601 
1 1 1    1   -8   12 o  147.166   7.6539  1747.57  179.044  1953.50  335.300  1665.43  211.761  153.673   13.827  143.253   9.3185 10.42030 16.67433 
1 1 1    1   -8   13 o  113.029   7.1792  1033.55  128.758  1263.31  238.768  939.333  152.895  123.426   12.292  107.285   9.0185 16.14098 15.24552 
1 1 1    1   -8   14 o  161.382   7.8992  2113.31  203.332  2265.67  373.719  2049.24  242.340  163.289   14.500  157.975   9.6641 5.313400 17.42533 
1 1 1    1   -8   15 o  102.748   6.9407  860.542  113.081  985.286  188.024  789.854  141.539  108.264   11.043   97.620   9.1986 10.64477 14.37223 
1 1 1    1   -8   16 o  115.845   7.4771  1102.53  137.422  1194.21  215.555  1039.75  178.371  118.248   11.577  111.115   10.177 7.132744 15.41468 
1 1 1    1   -8   17 o  124.086   11.622  1329.97  227.339   0.0000   0.0000  1329.97  227.339  ?   ?   124.086   11.622 0.000000 11.62180 
1 1 1    1   -8   18 o  117.033   7.6875  1137.29  142.706  1342.98  248.175  1035.69  174.428  123.080   12.830  110.145   10.039 12.93566 16.29084 
1 1 1    1   -8   19 o   84.802   6.9710  596.982   93.456  634.095  135.824  563.613  128.790   85.612   10.144   80.598   10.250 5.014183 14.42097 
1 1 1    1   -8   20 o   79.975   7.2977  535.341   92.066  585.887  134.496  490.773  126.293   81.688   10.570   74.424   10.968 7.263565 15.23238 
1 1 1    1   -8   21 o   66.314   10.867  392.245  110.957  392.245  110.957   0.0000   0.0000   66.314   10.867  ?   ?  0.000000 10.86657 
1 1 1    1   -8   22 o   97.122   8.0269  808.995  123.233  1012.11  206.574  696.773  153.547  103.492   12.786   87.208   11.305 16.28392 17.06703 
1 1 1    1   -8   23 o   69.533   13.677  491.098  146.284   0.0000   0.0000  491.098  146.284  ?   ?    69.533   13.677 0.000000 13.67706 
1 1 1    1   -8   24 o   69.620   9.5402  457.854  103.153  550.768  149.595  373.628  142.429   71.023   13.702   55.398   15.506 15.62577 20.69259 
1 1 1    1   -7    0 o  122.275   5.3334  1196.69  104.018  1206.41  149.104  1187.47  145.183  122.298   7.6827  121.356   7.5377 0.9415741 10.76299 
1 1 1    1   -7    1 o  100.326   4.8952  805.218   78.334  790.923  108.236  820.942  113.514   99.046   6.8942  100.885   7.0996 -1.838692 9.896197 
1 1 1    1   -7    2 o  275.360   10.174  6128.37  446.841  6303.48  667.926  5986.50  601.188  276.637   15.196  270.225   13.996 6.411896 20.65916 
1 1 1    1   -7    3 o   93.251   4.5898  695.356   68.268  713.888   99.800  679.057   93.589   94.110   6.6922   91.811   6.4315 2.298401 9.281688 
1 1 1    1   -7    4 o  172.239   6.6893  2378.70  183.772  2447.82  273.929  2322.13  247.813  173.891   9.9174  169.531   9.1990 4.360794 13.52684 
1 1 1    1   -7    6 o  201.736   7.5601  3263.53  243.263  3301.39  352.775  3229.21  335.897  202.000   10.991  199.880   10.573 2.119919 15.25088 
1 1 1    1   -7    7 o  187.563   8.1538  2821.03  243.935  2687.84  266.826  3498.90  601.948  182.954   9.1437  205.800   18.537 -22.84613 20.66926 
1 1 1    1   -7    8 o  153.687   12.513  1917.73  304.063  1917.73  304.063   0.0000   0.0000  153.687   12.513  ?   ?  0.000000 12.51258 
1 1 1    1   -7    9 o  206.357   8.2036  3413.42  270.016  5107.71  899.626  3245.68  283.066  247.170   23.087  201.142   8.8230 46.02760 24.71503 
1 1 1    1   -7   10 o  114.476   6.5991  1052.46  119.982  1189.33  217.773  992.808  143.771  120.925   11.426  110.960   8.1811 9.964760 14.05299 
1 1 1    1   -7   11 o  107.893   10.155  946.265  172.702   0.0000   0.0000  946.265  172.702  ?   ?   107.893   10.155 0.000000 10.15494 
1 1 1    1   -7   12 o  120.301   7.5883  1167.17  144.860  1610.44  307.030  1040.25  164.296  139.731   13.963  113.242   9.1749 26.48907 16.70752 
1 1 1    1   -7   13 o  151.163   8.7886  1851.20  210.986  1974.64  330.770  1766.52  273.955  154.523   13.557  146.736   11.805 7.786743 17.97671 
1 1 1    1   -7   14 o   76.875   6.5450  479.134   79.490  614.666  137.722  411.430   97.340   86.241   10.210   70.699   8.8241 15.54189 13.49497 
1 1 1    1   -7   15 f   65.206   9.1826  354.117   92.859  354.117   92.859   0.0000   0.0000   65.206   9.1826  ?   ?  0.000000 9.182574 
1 1 1    1   -7   16 o   70.319   6.3374  403.851   70.317  435.493  104.704  377.855   94.903   72.103   9.3224   67.169   9.0918 4.934113 13.02186 
1 1 1    1   -7   17 o   58.886   6.7196  286.288   61.983  350.784   94.295  237.217   82.250   64.273   9.4828   52.381   10.211 11.89182 13.93542 
1 1 1    1   -7   18 o   71.937   6.7144  427.105   76.151  470.450  112.709  390.700  103.293   74.210   9.7588   67.474   9.8914 6.735718 13.89507 
1 1 1    1   -7   19 o   94.308   7.1573  737.147  106.858  847.898  171.922  667.425  136.408   98.676   11.117   88.239   9.8606 10.43693 14.85991 
1 1 1    1   -7   20 o   23.972   9.2659   34.911   50.332 -15.8280   64.223  115.682   81.031   21.214   9.4373   36.386   12.016 -15.17151 15.27929 
1 1 1    1   -7   21 f   40.796   10.401  149.361   67.886  211.771   90.231   67.954  103.052   48.043   11.849   32.757   13.077 15.28614 17.64637 
1 1 1    1   -7   22 o   24.571   10.560   9.6334   74.556   9.6334   74.556   0.0000   0.0000   24.571   10.560  ?   ?  0.000000 10.56030 
1 1 1    1   -7   23 o   47.704   10.674  213.374   79.186  319.974  112.608  109.097  111.374   57.076   12.697   35.342   13.749 21.73350 18.71519 
1 1 1    1   -7   24 o   98.243   8.7235  872.350  135.275  1004.80  210.631  779.367  176.483   97.315   13.971   86.840   13.153 10.47503 19.18819 
1 1 1    1   -6    0 o  159.534   8.9426  2055.89  226.636  1860.82  246.374  3129.01  577.879  151.443   10.260  193.038   19.015 -41.59549 21.60674 
1 1 1    1   -6    1 o  243.274   12.650  4823.86  489.145  4443.54  548.476  6301.93  1081.27  232.505   14.868  269.783   25.428 -37.27844 29.45518 
1 1 1    1   -6    2 o  103.365   6.8702  860.738  112.623  1544.59  309.389  756.280  120.919  136.738   14.402   96.694   7.9095 40.04379 16.43119 
1 1 1    1   -6    3 o  109.136   4.8613  952.732   84.623  936.853  117.001  970.150  122.540  107.853   6.8367  109.728   7.0387 -1.875694 9.812387 
1 1 1    1   -6    4 o  191.564   7.3338  2947.62  224.085  2965.00  320.378  2930.97  313.540  191.124   10.550  190.074   10.381 1.050217 14.80137 
1 1 1    1   -6    5 o   38.670   5.0351  121.660   30.320  127.212   44.459  116.834   41.455   39.166   7.3877   37.529   7.1872 1.637058 10.30698 
1 1 1    1   -6    6 o   86.787   6.3564  606.908   87.378   0.0000   0.0000  606.908   87.378  ?   ?    86.787   6.3564 0.000000 6.356410 
1 1 1    1   -6    7 o   51.504   4.9937  214.101   40.508  167.303   57.851  259.118   56.740   44.922   8.3822   56.519   6.4072 -11.59624 10.55049 
1 1 1    1   -6    8 o  119.170   6.2591  1139.55  118.557  1579.55  295.101  1054.87  129.464  139.018   13.478  114.538   7.1218 24.48059 15.24377 
1 1 1    1   -6    9 o  205.279   9.0260  3381.05  295.532  3722.46  602.149  3272.71  339.195  212.822   17.905  201.463   10.593 11.35892 20.80385 
1 1 1    1   -6   10 o  201.625   10.959  3281.04  351.117  3353.39  517.344  3219.25  478.086  202.455   16.155  198.627   15.206 3.827972 22.18590 
1 1 1    1   -6   11 o   90.159   6.6145  654.228   94.457  683.684  139.638  629.380  128.252   91.711   9.6927   88.026   9.2741 3.685143 13.41479 
1 1 1    1   -6   12 o  279.709   14.879  6406.62  661.430  6510.85  966.852  6314.93  906.837  277.762   22.003  274.270   20.886 3.492676 30.33782 
1 1 1    1   -6   13 o  237.724   12.700  4619.75  479.791  5254.86  852.033  4324.85  580.594  247.923   21.767  228.336   16.043 19.58693 27.04031 
1 1 1    1   -6   14 o  181.596   10.144  2687.10  292.640  2917.65  475.934  2546.95  371.076  186.278   16.179  175.416   13.363 10.86166 20.98417 
1 1 1    1   -6   15 o   88.422   6.6313  634.080   92.844  639.298  132.013  628.973  130.599   88.012   9.5575   87.299   9.5342 0.7134399 13.49986 
1 1 1    1   -6   16 o   21.581   8.2719   26.406   39.873   55.280   54.606  -6.5734   58.359   27.645   9.8387   21.298   9.2481 6.346991 13.50288 
1 1 1    1   -6   17 o   29.795   8.6616   74.883   43.624   78.782   59.408   70.319   64.267   31.179   10.289   30.392   10.689 0.7865353 14.83593 
1 1 1    1   -6   18 o  124.626   11.739  1342.98  230.600   0.0000   0.0000  1342.98  230.600  ?   ?   124.626   11.739 0.000000 11.73902 
1 1 1    1   -6   19 o   58.008   7.1028  280.502   64.345  322.575   93.669  242.907   88.543   61.091   9.9558   52.437   10.940 8.653584 14.79214 
1 1 1    1   -6   20 o   53.279   7.6635  240.025   63.251  253.638   86.077  224.047   93.254   53.595   10.445   49.651   11.925 3.944557 15.85241 
1 1 1    1   -6   21 o   62.248   8.2360  329.986   79.764  444.435  120.836  241.606  106.185   70.741   11.072   50.844   13.033 19.89729 17.10135 
1 1 1    1   -6   22 o   51.804   9.1603  234.916   72.921  267.946   98.638  195.106  108.289   53.973   11.788   45.193   13.775 8.779453 18.13056 
1 1 1    1   -6   23 f   41.270   10.715  159.622   71.158  212.991   95.419   92.757  106.806   46.638   12.551   33.988   13.393 12.65017 18.35456 
1 1 1    1   -6   24 o   23.957   11.197 -52.3860  106.109   0.0000   0.0000 -52.3860  106.109  ?   ?    23.957   11.197 0.000000 11.19678 
1 1 1    1   -5    0 o  457.950   16.657 17112.90  1216.67 17344.07  1768.87 16905.34  1676.13  454.535   24.489  449.666   23.451 4.868561 33.90635 
1 1 1    1   -5    1 o   26.768   5.6920   59.478   23.554   57.697   33.221   61.278   33.401   26.503   7.5138   27.233   7.4665 -0.7303829 10.59268 
1 1 1    1   -5    2 o  210.423   7.8004  3549.37  261.803  3648.47  391.637  3469.31  352.014  212.376   11.605  207.305   10.682 5.070587 15.77325 
1 1 1    1   -5    3 o  266.951   9.8268  5733.31  418.421  5696.56  584.054  5772.06  599.730  264.603   13.887  266.245   14.173 -1.642548 19.84282 
1 1 1    1   -5    4 o  180.799   8.0348  2624.28  231.706  2918.46  481.091  2535.44  264.391  188.135   16.190  177.258   9.3847 10.87619 18.71323 
1 1 1    1   -5    5 o  138.927   6.5578  1547.41  145.315  1490.09  166.666  1729.13  296.746  135.978   7.7162  145.214   12.948 -9.235931 15.07252 
1 1 1    1   -5    6 o  206.420   8.7878  3433.67  289.332  4026.50  656.599  3290.82  322.311  218.700   19.012  201.768   10.015 16.93217 21.48853 
1 1 1    1   -5    7 o   68.549   5.4089  378.488   58.658  583.123  128.321  324.431   65.952   84.459   9.7016   63.259   6.6352 21.19983 11.75356 
1 1 1    1   -5    8 o  181.370   9.9984  2659.46  288.126  2678.64  412.938  2641.25  402.218  180.710   14.447  179.534   14.161 1.175659 20.22989 
1 1 1    1   -5    9 f  122.238   7.4330  1201.55  144.234  1399.89  251.880  1104.79  175.936  131.130   12.182  116.875   9.5204 14.25458 15.46091 
1 1 1    1   -5   10 o  211.959   11.369  3626.85  382.962  4006.18  645.554  3420.86  475.710  220.664   18.513  205.011   14.644 15.65318 23.60434 
1 1 1    1   -5   11 o  202.349   10.840  3304.60  348.596  4037.07  685.728  3049.34  404.806  220.878   19.670  193.798   13.174 27.08006 23.67393 
1 1 1    1   -5   12 o  158.866   13.018  2058.37  326.961   0.0000   0.0000  2058.37  326.961  ?   ?   158.866   13.018 0.000000 13.01754 
1 1 1    1   -5   13 o  174.656   9.7800  2468.24  271.357  2830.66  477.857  2295.75  329.668  184.778   16.384  167.681   12.414 17.09657 20.55568 
1 1 1    1   -5   14 o  153.506   8.9214  1909.20  217.495  2104.71  358.141  1794.98  273.757  159.332   14.243  147.993   11.693 11.33847 18.42728 
1 1 1    1   -5   15 o  125.927   7.8256  1286.80  156.404  1469.80  264.599  1188.52  193.906  132.855   12.639  120.275   10.204 12.57996 16.24380 
1 1 1    1   -5   16 o   67.145   9.2586  375.660   96.519  375.660   96.519   0.0000   0.0000   67.145   9.2586  ?   ?  0.000000 9.258568 
1 1 1    1   -5   17 o  106.991   7.2636  937.396  123.221  1212.91  233.963  831.640  144.953  118.893   12.526   99.958   9.1948 18.93462 15.53844 
1 1 1    1   -5   18 o   51.942   7.4031  225.403   59.598  314.283   93.706  165.027   77.232   60.497   10.065   43.291   11.125 17.20586 15.00200 
1 1 1    1   -5   19 o   69.670   6.9136  401.767   75.813  459.637  115.122  357.451  100.742   73.125   10.143   64.347   10.152 8.778404 14.35113 
1 1 1    1   -5   20 o   39.611   9.0493  136.908   55.922  137.712   75.396  135.924   83.375   39.280   11.378   39.075   12.118 0.2047653 16.62233 
1 1 1    1   -5   21 o   22.756   9.9869  -7.3181   69.639  -7.3181   69.639   0.0000   0.0000   22.756   9.9869  ?   ?  0.000000 9.986945 
1 1 1    1   -5   22 o   22.559   10.045 -16.0068   72.939 -16.0068   72.939   0.0000   0.0000   22.559   10.045  ?   ?  0.000000 10.04495 
1 1 1    1   -5   23 o   35.554   13.389  109.991  103.319   0.0000   0.0000  109.991  103.319  ?   ?    35.554   13.389 0.000000 13.38878 
1 1 1    1   -5   24 o   30.635   12.898   57.483  107.335   0.0000   0.0000   57.483  107.335  ?   ?    30.635   12.898 0.000000 12.89782 
1 1 1    1   -4    0 o  213.546   11.083  3675.60  376.208  3376.15  416.303  5009.35  878.591  204.263   12.843  245.591   22.685 -41.32822 26.06845 
1 1 1    1   -4    1 o  277.821   14.594  6257.26  644.458  6224.70  901.131  6291.36  922.031  274.856   20.707  276.166   21.091 -1.310028 29.55721 
1 1 1    1   -4    2 o  516.105   27.284 22350.88  2238.03 21778.72  2983.13 23087.55  3384.91  498.289   37.816  507.579   42.192 -9.290710 56.65872 
1 1 1    1   -4    3 o  274.319   10.057  6044.36  440.039  6060.90  625.882  6028.19  618.796  273.311   14.408  272.612   14.281 0.6985168 20.28621 
1 1 1    1   -4    4 o  362.132   13.127 10600.05  758.234 10511.83  1054.41 10694.53  1091.15  357.816   18.538  360.639   19.036 -2.823181 26.57181 
1 1 1    1   -4    5 o  194.486   8.5417  3037.04  264.971  2872.12  407.843  3157.49  348.554  187.662   13.721  197.545   11.107 -9.883026 17.65284 
1 1 1    1   -4    6 o  332.765   26.239  9592.72  1381.38   0.0000   0.0000  9592.72  1381.38  ?   ?   332.765   26.239 0.000000 26.23909 
1 1 1    1   -4    7 o  144.210   8.3496  1679.66  191.234  1668.16  267.282  1691.73  273.724  142.812   11.841  143.761   12.048 -0.9490204 16.89263 
1 1 1    1   -4    8 o  181.019   9.9566  2653.11  286.372  2972.12  489.968  2487.60  352.929  189.279   16.391  174.415   12.775 14.86349 20.78156 
1 1 1    1   -4    9 o  170.449   9.4651  2344.19  256.314  2588.41  427.507  2207.14  320.260  177.552   15.243  164.719   12.278 12.83234 19.57316 
1 1 1    1   -4   10 o  158.452   12.871  2040.48  322.486  2040.48  322.486   0.0000   0.0000  158.452   12.871  ?   ?  0.000000 12.87107 
1 1 1    1   -4   11 o  193.042   10.384  3004.03  318.565  3832.21  665.136  2757.50  362.895  215.374   19.576  184.501   12.404 30.87341 23.17457 
1 1 1    1   -4   12 o  146.784   8.5434  1734.95  199.155  1955.94  337.549  1616.94  246.661  154.739   13.822  141.225   11.038 13.51399 17.68839 
1 1 1    1   -4   13 o  174.461   14.118  2495.73  389.502   0.0000   0.0000  2495.73  389.502  ?   ?   174.461   14.118 0.000000 14.11831 
1 1 1    1   -4   14 o  114.950   7.5228  1066.86  137.167  1319.41  251.627  960.085  163.614  126.584   12.631  108.604   9.5419 17.97932 15.83035 
1 1 1    1   -4   15 o   29.495   9.0741   70.570   46.856   81.538   66.518   59.768   66.013   32.498   10.892   29.679   10.785 2.818340 15.32863 
1 1 1    1   -4   16 o   23.595   8.5825   37.549   41.815   78.709   59.118  -3.6591   59.153   31.417   10.258   21.763   9.3804 9.653753 13.90060 
1 1 1    1   -4   17 o   57.687   6.8288  273.850   61.614  385.172  101.476  208.845   77.544   67.642   9.6815   49.339   10.191 18.30373 14.05656 
1 1 1    1   -4   18 o   55.239   7.0662  253.184   60.831  234.452   81.577  276.644   91.297   52.090   10.184   56.570   10.505 -4.479713 14.63081 
1 1 1    1   -4   19 o   50.512   7.7754  214.958   60.635  328.022   99.979  149.175   76.260   61.452   10.582   41.057   11.292 20.39483 15.47573 
1 1 1    1   -4   20 f   54.162   10.789  259.166   89.930  259.166   89.930   0.0000   0.0000   54.162   10.789  ?   ?  0.000000 10.78877 
1 1 1    1   -4   21 o   85.258   7.4775  607.715  100.659  770.588  169.601  519.145  125.068   93.209   11.663   77.103   10.438 16.10635 15.65191 
1 1 1    1   -4   22 o   53.273   12.243  261.280  101.850  261.280  101.850   0.0000   0.0000   53.273   12.243  ?   ?  0.000000 12.24302 
1 1 1    1   -4   23 o   32.109   13.009   68.482  103.629   0.0000   0.0000   68.482  103.629  ?   ?    32.109   13.009 0.000000 13.00852 
1 1 1    1   -4   24 o   55.416   14.714  327.778  132.238   0.0000   0.0000  327.778  132.238  ?   ?    55.416   14.714 0.000000 14.71403 
1 1 1    1   -4   25 o   42.414   12.287  192.669   87.924  246.484  127.182  143.403  121.687   44.826   15.061   36.037   14.265 8.788895 20.74437 
1 1 1    1   -3    0 o  366.167   13.277 10810.52  775.413 10796.56  1093.14 10824.66  1100.09  363.438   18.923  363.867   19.021 -0.4281311 26.83023 
1 1 1    1   -3    1 o  197.929   7.4733  3135.24  235.934  3077.07  321.581  3203.05  347.213  195.504   10.349  199.364   10.961 -3.860291 15.07502 
1 1 1    1   -3    2 o  438.190   15.783 15552.19  1103.10 15794.23  1609.12 15337.59  1515.15  437.180   23.159  431.476   22.090 5.703766 32.00429 
1 1 1    1   -3    3 o  164.779   8.9056  2182.46  233.194  3364.77  620.002  1987.64  251.674  202.143   19.470  157.049   10.101 45.09433 21.93429 
1 1 1    1   -3    4 o  500.550   26.441 20968.48  2103.50 20616.21  2865.13 21380.38  3098.10  485.238   37.305  491.091   39.897 -5.852539 54.62034 
1 1 1    1   -3    5 o  239.564   12.725  4646.61  484.505  4797.17  728.633  4527.27  648.698  241.205   19.095  234.924   17.436 6.281250 25.85825 
1 1 1    1   -3    6 f   87.135   6.2185  610.823   85.859  663.279  132.038  572.393  113.016   90.358   9.2940   83.998   8.5548 6.359726 12.63186 
1 1 1    1   -3    7 o  149.957   8.6044  1815.72  204.944  1899.85  312.028  1751.89  271.789  152.236   12.974  146.515   11.728 5.720901 17.48941 
1 1 1    1   -3    8 o  372.354   19.941 11660.93  1180.03 12137.22  1808.81 11308.02  1556.99  366.552   31.236  358.542   27.434 8.010315 41.57271 
1 1 1    1   -3    9 o  146.747   8.4549  1736.39  197.063  1887.65  318.064  1642.14  251.053  151.855   13.265  142.113   11.165 9.742172 17.33843 
1 1 1    1   -3   10 o  113.294   7.1297  1031.88  128.181  1241.36  230.534  938.135  154.218  123.513   11.847  107.728   9.0593 15.78598 14.91396 
1 1 1    1   -3   11 o   46.476   7.2806  177.037   52.199  235.835   84.417  140.639   66.419   53.289   10.304   41.040   10.193 12.24979 14.49387 
1 1 1    1   -3   12 o   83.512   6.6725  561.745   88.138  688.074  149.022  493.781  109.305   91.921   10.344   77.929   8.9566 13.99164 13.68266 
1 1 1    1   -3   13 o  180.569   14.488  2672.95  413.769   0.0000   0.0000  2672.95  413.769  ?   ?   180.569   14.488 0.000000 14.48840 
1 1 1    1   -3   14 o  222.116   11.835  4020.56  417.793  4986.59  845.659  3708.64  480.532  241.222   22.229  212.268   14.276 28.95457 26.41857 
1 1 1    1   -3   15 o   94.784   7.0089  726.920  105.210  1002.36  205.105  628.567  122.563  110.077   11.870   87.702   8.8842 22.37498 14.82624 
1 1 1    1   -3   16 o   44.220   7.5357  162.606   51.244  175.352   74.034  150.882   71.003   45.345   10.451   42.047   10.592 3.298759 14.87981 
1 1 1    1   -3   17 o  137.918   8.3164  1562.02  182.090  2062.43  376.886  1409.64  207.974  153.275   15.635  130.103   10.101 23.17168 18.61410 
1 1 1    1   -3   18 o   23.528   8.6740   37.223   42.917   37.355   57.836   37.062   64.021   25.575   9.9195   26.365   10.375 -0.7896233 14.35422 
1 1 1    1   -3   19 o   26.249   10.485   34.266   66.285   0.0000   0.0000   34.266   66.285  ?   ?    26.249   10.485 0.000000 10.48457 
1 1 1    1   -3   20 o  121.572   11.739  1292.58  224.803  1292.58  224.803   0.0000   0.0000  121.572   11.739  ?   ?  0.000000 11.73913 
1 1 1    1   -3   21 o   70.838   7.6512  421.385   85.077  584.505  143.377  332.737  105.696   81.316   11.365   61.103   11.260 20.21323 15.99841 
1 1 1    1   -3   23 o   79.439   8.5697  546.419  106.865  863.344  198.481  417.039  126.816   95.041   13.470   66.537   12.406 28.50399 18.31247 
1 1 1    1   -3   24 o   28.358   12.600   10.064  114.156   0.0000   0.0000   10.064  114.156  ?   ?    28.358   12.600 0.000000 12.60027 
1 1 1    1   -3   25 o   39.762   12.326  169.055   86.272  179.985  119.272  157.060  124.939   39.282   14.463   37.234   14.541 2.047482 20.50928 
1 1 1    1   -2    0 o  151.488   5.9094  1834.15  142.786  1921.72  218.664  1769.05  188.529  154.596   8.9054  148.429   7.9928 6.167419 11.96622 
1 1 1    1   -2    1 o  247.900   9.1280  4926.51  360.926  4826.91  489.144  5045.55  534.751  244.499   12.585  249.767   13.473 -5.268173 18.43667 
1 1 1    1   -2    2 o  200.884   8.7340  3233.64  279.850  3167.22  463.719  3271.69  350.966  197.397   14.837  201.497   10.961 -4.099899 18.44665 
1 1 1    1   -2    3 o  301.973   15.780  7404.69  757.411  7231.93  1018.02  7618.89  1133.55  296.078   21.708  303.012   23.641 -6.933929 32.09569 
1 1 1    1   -2    4 o  445.437   34.488 17079.91  2431.20 17079.91  2431.20   0.0000   0.0000  445.437   34.488  ?   ?  0.000000 34.48786 
1 1 1    1   -2    5 o  104.913   6.7385  884.174  112.165  924.315  168.105  851.963  150.587  106.830   9.9812  102.635   9.2996 4.195007 13.64210 
1 1 1    1   -2    6 o   63.551   5.8846  325.787   58.973  305.504   79.370  350.784   88.113   61.155   8.3555   65.558   8.6368 -4.403126 12.01705 
1 1 1    1   -2    7 o  157.916   12.911  2039.67  322.354   0.0000   0.0000  2039.67  322.354  ?   ?   157.916   12.911 0.000000 12.91088 
1 1 1    1   -2    8 o   46.806   6.6306  179.166   48.117  257.459   78.403  131.859   60.945   55.811   9.1226   39.637   9.7152 16.17373 13.32689 
1 1 1    1   -2    9 o  152.573   8.7082  1878.47  211.041  2044.55  341.930  1776.28  268.227  157.873   13.715  147.710   11.475 10.16275 17.88232 
1 1 1    1   -2   10 o  375.419   19.274 11618.38  1150.23 13974.47  2278.01 10812.13  1332.59  395.908   36.485  359.385   23.374 36.52313 43.32983 
1 1 1    1   -2   11 o   51.942   6.6541  219.350   53.862  250.467   82.762  196.488   70.940   55.047   9.7846   48.659   9.4812 6.388268 13.62468 
1 1 1    1   -2   12 o  151.799   8.6547  1854.50  208.682  2441.26  440.214  1684.42  237.005  172.469   16.192  144.356   10.362 28.11264 19.22393 
1 1 1    1   -2   13 o   59.784   10.238  295.911   94.112   0.0000   0.0000  295.911   94.112  ?   ?    59.784   10.238 0.000000 10.23771 
1 1 1    1   -2   14 o  192.770   10.495  3015.42  321.469  3788.31  654.516  2769.69  369.050  211.849   19.592  184.004   12.651 27.84508 23.32157 
1 1 1    1   -2   15 o   86.659   6.8019  607.590   93.263  768.555  162.477  528.494  113.895   96.604   10.726   80.323   9.0475 16.28107 14.03196 
1 1 1    1   -2   16 o   69.998   6.6293  398.811   73.133  548.573  128.638  327.290   88.896   81.235   10.149   62.742   9.1524 18.49317 13.66666 
1 1 1    1   -2   17 o   93.136   6.8977  707.731  101.741  853.589  171.645  628.729  126.324  100.757   10.852   86.967   9.2486 13.78990 14.25810 
1 1 1    1   -2   18 f  128.497   8.0685  1362.92  164.529  1677.10  305.748  1234.86  195.202  138.053   14.082  121.067   10.204 16.98569 17.39043 
1 1 1    1   -2   20 o   92.340   7.2413  706.717  105.797  828.388  171.683  632.225  134.335   97.555   11.239   85.861   9.9962 11.69449 15.04116 
1 1 1    1   -2   21 o   96.560   7.6892  779.299  117.444  1032.44  213.112  668.889  140.745  107.260   12.704   87.888   10.232 19.37190 16.31154 
1 1 1    1   -2   22 o   35.030   10.750  108.142   65.812  159.093   90.548   51.085   95.820   41.678   12.573   30.776   12.495 10.90162 17.72542 
1 1 1    1   -2   23 o   80.345   8.5412  558.405  107.779  796.033  185.324  436.956  132.489   91.721   13.034   67.919   12.697 23.80166 18.19615 
1 1 1    1   -2   24 o   65.710   9.9753  394.683  101.266  413.056  143.211  376.311  143.211   62.884   14.564   59.309   15.099 3.574627 20.97879 
1 1 1    1   -1    0 o  201.968   10.488  3283.98  336.703  4558.98  804.937  3013.58  370.691  234.757   21.744  193.146   12.094 41.61121 24.88069 
1 1 1    1   -1    1 o  231.381   12.267  4321.30  451.107  4244.37  614.792  4411.02  663.966  228.050   17.024  232.177   18.072 -4.127014 24.82767 
1 1 1    1   -1    2 o  573.944   30.562 27860.68  2787.72 27396.15  3796.51 28404.19  4106.60  553.539   43.346  559.262   46.457 -5.723694 63.53851 
1 1 1    1   -1    3 o  101.182   6.4781  821.934  103.999  847.898  153.256  799.772  141.590  102.393   9.4918   99.488   9.0208 2.905037 13.09461 
1 1 1    1   -1    4 o  341.059   17.727  9482.30  961.016 10113.00  1540.61  9080.56  1229.56  346.699   28.101  331.070   23.436 15.62970 36.59120 
1 1 1    1   -1    5 o   48.755   5.9603  192.844   45.386  161.125   59.951  235.428   69.465   44.058   8.8386   53.570   8.4065 -9.511993 12.19798 
1 1 1    1   -1    6 o  172.337   9.5920  2393.57  262.621  2444.52  385.372  2349.40  358.848  173.140   14.076  169.906   13.349 3.233917 19.39944 
1 1 1    1   -1    7 o   71.475   8.8494  417.039   98.731   0.0000   0.0000  417.039   98.731  ?   ?    71.475   8.8494 0.000000 8.849414 
1 1 1    1   -1    8 o  117.386   7.3424  1110.98  136.783  1275.51  232.858  1024.31  169.016  124.787   11.841  112.271   9.5283 12.51654 15.19858 
1 1 1    1   -1    9 o  223.118   11.875  4044.77  421.079  4697.99  771.862  3767.99  502.429  236.244   20.692  214.236   14.794 22.00784 25.43701 
1 1 1    1   -1   10 o  251.965   13.207  5150.20  528.916  5922.28  959.742  4813.43  633.860  265.922   22.849  242.415   16.491 23.50720 28.17897 
1 1 1    1   -1   11 o  194.118   15.241  3072.11  468.109  3072.11  468.109   0.0000   0.0000  194.118   15.241  ?   ?  0.000000 15.24121 
1 1 1    1   -1   12 f  161.506   9.0345  2100.05  231.800  2771.32  495.550  1912.04  262.260  183.560   17.123  153.772   10.761 29.78819 20.22360 
1 1 1    1   -1   13 o  199.007   15.723  3255.83  495.008   0.0000   0.0000  3255.83  495.008  ?   ?   199.007   15.723 0.000000 15.72278 
1 1 1    1   -1   14 o  175.302   9.7810  2489.52  272.397  3057.48  530.344  2285.99  317.473  191.184   17.589  167.307   11.976 23.87788 21.27884 
1 1 1    1   -1   15 o   68.954   6.6476  385.745   72.207  472.157  115.808  330.786   92.357   75.671   9.8268   63.222   9.4486 12.44925 13.63242 
1 1 1    1   -1   16 o  119.140   7.6238  1154.53  144.115  1478.74  276.884  1034.06  168.779  132.429   13.288  112.105   9.5294 20.32433 16.35141 
1 1 1    1   -1   17 o   62.226   6.9035  317.990   67.364  424.437  107.195  248.516   86.600   71.114   9.7038   53.895   10.451 17.21847 14.26145 
1 1 1    1   -1   18 o   76.235   6.8452  477.530   82.347  562.231  128.289  418.177  107.391   81.454   10.090   70.192   9.8643 11.26126 14.11101 
1 1 1    1   -1   19 o   88.957   10.528  677.587  146.487   0.0000   0.0000  677.587  146.487  ?   ?    88.957   10.528 0.000000 10.52825 
1 1 1    1   -1   20 o   52.958   8.0045  237.337   65.504  272.823   91.231  199.577   94.108   55.738   10.650   46.912   12.392 8.826267 16.33972 
1 1 1    1   -1   21 o   85.469   11.556  645.557  153.501   0.0000   0.0000  645.557  153.501  ?   ?    85.469   11.556 0.000000 11.55621 
1 1 1    1   -1   22 o   29.224   10.769   63.699   66.140   58.353   82.735   73.165  110.094   30.169   11.819   33.833   13.513 -3.663496 17.95196 
1 1 1    1   -1   23 o   61.441   9.9573  338.163   94.242  467.929  140.466  231.932  127.091   69.928   13.074   47.662   14.991 22.26624 19.89160 
1 1 1    1   -1   24 o   36.363   14.673  117.470  131.283   0.0000   0.0000  117.470  131.283  ?   ?    36.363   14.673 0.000000 14.67331 
1 1 1    1    0    0 f  260.989   13.704  5510.03  568.460  5641.00  842.090  5400.37  770.517  261.901   20.317  256.728   18.951 5.172394 27.78345 
1 1 1    1    0    1 o  232.656   12.326  4369.29  455.773  4522.40  688.817  4250.06  607.867  234.961   18.530  228.272   16.813 6.688660 25.02120 
1 1 1    1    0    2 f  253.046   13.346  5176.87  536.756  5156.49  752.683  5197.95  765.657  250.835   18.953  251.752   19.213 -0.9173431 26.98771 
1 1 1    1    0    3 o  207.949   11.131  3484.85  367.859  3750.92  593.912  3319.24  468.558  214.163   17.540  202.166   14.630 11.99678 22.84051 
1 1 1    1    0    4 o  146.494   8.3548  1724.43  194.411  1973.01  337.962  1601.50  237.672  155.794   13.741  140.818   10.661 14.97641 17.39158 
1 1 1    1    0    5 o  237.156   12.572  4545.48  473.848  4873.59  762.076  4338.67  605.024  243.265   19.813  230.560   16.562 12.70480 25.82351 
1 1 1    1    0    6 o  242.231   12.891  4756.95  496.269  4970.33  762.913  4600.44  653.404  245.015   19.688  236.611   17.436 8.403992 26.29888 
1 1 1    1    0    7 o  127.612   11.136  1326.72  224.397   0.0000   0.0000  1326.72  224.397  ?   ?   127.612   11.136 0.000000 11.13606 
1 1 1    1    0    8 o  126.668   7.6969  1294.04  154.768  1391.76  243.204  1227.54  200.638  130.421   11.820  122.799   10.340 7.621849 15.70385 
1 1 1    1    0    9 o  109.394   7.0076  963.385  121.630  1097.47  203.222  888.545  151.825  116.014   11.118  104.679   9.1861 11.33487 14.42235 
1 1 1    1    0   10 o  130.849   7.7818  1376.80  161.678  1694.17  305.709  1253.56  190.500  144.119   13.455  124.545   9.6653 19.57375 16.56637 
1 1 1    1    0   11 o  143.938   8.4056  1666.01  192.140  1941.31  340.396  1537.27  232.768  154.368   13.976  137.890   10.666 16.47784 17.58157 
1 1 1    1    0   12 o  218.715   11.605  3866.96  403.399  4663.85  781.753  3577.76  470.942  236.860   20.907  209.658   14.166 27.20135 25.25420 
1 1 1    1    0   13 o  198.889   15.797  3255.02  497.016   0.0000   0.0000  3255.02  497.016  ?   ?   198.889   15.797 0.000000 15.79738 
1 1 1    1    0   14 o  205.032   11.204  3420.35  365.007  3825.71  624.783  3210.31  449.737  213.317   18.547  197.351   14.386 15.96646 23.47279 
1 1 1    1    0   15 o  147.143   8.6938  1758.11  203.134  2071.38  363.742  1616.13  244.877  157.282   14.669  140.287   11.033 16.99500 18.35450 
1 1 1    1    0   16 o   71.828   6.6770  420.168   75.620  468.255  112.314  380.294  102.275   75.077   9.5988   67.490   9.7862 7.586823 13.70796 
1 1 1    1    0   17 o  164.487   9.5643  2241.93  249.846  2672.95  460.786  2062.43  297.352  173.066   16.908  156.047   12.040 17.01924 20.75703 
1 1 1    1    0   18 o   72.079   9.6290  439.720  107.934  439.720  107.934   0.0000   0.0000   72.079   9.6290  ?   ?  0.000000 9.629003 
1 1 1    1    0   19 o   83.370   10.956  599.463  142.162   0.0000   0.0000  599.463  142.162  ?   ?    83.370   10.956 0.000000 10.95598 
1 1 1    1    0   20 o   36.242   10.078  115.126   60.366  144.297   78.993   74.173   93.595   40.239   11.643   32.936   12.662 7.302822 17.20131 
1 1 1    1    0   21 o   44.423   10.282  174.995   71.410  200.959   93.433  138.525  110.735   46.888   12.329   39.958   14.032 6.930420 18.67901 
1 1 1    1    0   22 f   47.672   12.719  211.609   98.499  211.609   98.499   0.0000   0.0000   47.672   12.719  ?   ?  0.000000 12.71862 
1 1 1    1    0   23 o   80.164   8.9967  562.190  113.050  596.049  153.947  522.559  166.551   79.457   12.565   71.982   14.993 7.474556 19.56193 
1 1 1    1    0   24 o   37.500   15.162  134.867  140.482   0.0000   0.0000  134.867  140.482  ?   ?    37.500   15.162 0.000000 15.16235 
1 1 1    1    1    0 o  155.986   8.7212  1955.60  216.116  1869.77  280.431  2081.13  339.136  152.046   11.652  160.111   13.403 -8.065857 17.75973 
1 1 1    1    1    1 o  353.250   18.402 10185.69  1033.26 10340.62  1506.19 10047.96  1420.09  351.304   27.089  347.023   25.841 4.281494 37.43793 
1 1 1    1    1    2 o  107.092   6.7096  920.764  114.032  911.308  158.844  930.818  163.801  106.187   9.4781  107.297   9.6752 -1.109245 13.54414 
1 1 1    1    1    3 o  131.071   7.7102  1379.83  160.481  1347.05  218.038  1418.58  237.062  129.076   10.687  132.372   11.337 -3.295654 15.58012 
1 1 1    1    1    4 o  302.569   22.897  7575.81  1096.83  7575.81  1096.83   0.0000   0.0000  302.569   22.897  ?   ?  0.000000 22.89693 
1 1 1    1    1    5 o  224.729   12.026  4080.50  429.491  4150.07  627.508  4019.19  589.094  224.993   17.627  221.678   16.785 3.315018 24.34020 
1 1 1    1    1    6 o  228.537   12.234  4233.72  444.349  4508.58  705.889  4053.33  571.870  233.195   19.147  222.234   16.246 10.96083 25.11042 
1 1 1    1    1    7 o  139.893   8.2730  1579.11  183.776  1651.90  279.186  1523.45  244.125  142.073   12.446  136.708   11.297 5.364853 16.80818 
1 1 1    1    1    8 f  222.745   12.020  4039.86  425.473  4280.95  668.995  3876.11  551.346  226.081   18.720  216.423   16.087 9.657715 24.68278 
1 1 1    1    1    9 o  182.928   10.110  2703.38  293.826  2711.16  417.224  2695.72  413.861  181.973   14.495  181.477   14.417 0.4964447 20.44347 
1 1 1    1    1   10 o  107.193   6.9974  923.541  118.982  938.135  170.485  909.682  166.131  107.601   10.050  105.960   9.9461 1.641090 14.13944 
1 1 1    1    1   11 o  281.043   14.820  6414.01  661.966  6685.63  1014.34  6212.50  873.654  283.644   22.608  274.534   20.091 9.109802 30.24545 
1 1 1    1    1   12 o  203.122   11.087  3334.65  357.849  3250.96  479.819  3439.56  537.173  199.389   15.202  204.645   16.600 -5.256134 22.50892 
1 1 1    1    1   13 o  186.041   15.065  2846.11  443.203   0.0000   0.0000  2846.11  443.203  ?   ?   186.041   15.065 0.000000 15.06512 
1 1 1    1    1   14 o  260.046   14.025  5564.66  579.577  5496.30  797.907  5641.00  843.263  254.600   19.804  257.226   20.729 -2.626160 28.66893 
1 1 1    1    1   15 o   50.438   7.8397  210.233   61.022  237.623   82.315  176.815   90.923   53.179   10.073   45.570   12.247 7.608818 15.85707 
1 1 1    1    1   16 o   37.205   9.1964  117.642   54.262  179.660   74.182   46.273   79.578   45.843   10.386   29.576   11.590 16.26627 15.56232 
1 1 1    1    1   17 o  112.090   7.6946  1031.07  136.736  1080.40  197.999  986.099  189.058  113.064   11.123  107.967   11.138 5.096878 15.74123 
1 1 1    1    1   18 o   70.248   7.2734  408.045   80.317  417.202  106.072  395.740  122.959   70.086   9.7529   67.272   11.895 2.814720 15.38177 
1 1 1    1    1   19 o   56.969   8.5635  274.743   75.406  327.453  100.437  206.650  114.156   61.414   10.638   47.629   14.059 13.78546 17.63053 
1 1 1    1    1   20 o  102.605   12.333  931.631  197.795   0.0000   0.0000  931.631  197.795  ?   ?   102.605   12.333 0.000000 12.33306 
1 1 1    1    1   21 o   48.542   10.387  208.441   77.989  193.887   95.004  238.517  136.567   46.014   12.583   49.981   15.511 -3.967098 19.97263 
1 1 1    1    1   22 o   44.317   13.323  185.107  101.804  185.107  101.804   0.0000   0.0000   44.317   13.323  ?   ?  0.000000 13.32283 
1 1 1    1    1   23 o   80.518   9.6814  576.531  121.845  624.827  161.860  513.373  185.097   80.734   13.012   68.867   16.962 11.86666 21.37815 
1 1 1    1    1   24 o   52.995   16.574  341.192  155.596   0.0000   0.0000  341.192  155.596  ?   ?    52.995   16.574 0.000000 16.57412 
1 1 1    1    2    0 o  231.585   12.292  4328.86  452.419  4188.28  596.573  4519.15  694.075  226.665   16.617  234.834   18.685 -8.168961 25.00480 
1 1 1    1    2    1 o   70.477   5.6975  399.496   63.499  367.612   82.868  444.842   98.825   67.312   7.8668   74.037   8.5242 -6.724922 11.59956 
1 1 1    1    2    2 o  315.335   16.474  8083.48  825.714  7912.37  1114.14  8292.01  1229.90  309.338   22.740  315.761   24.614 -6.423584 33.51092 
1 1 1    1    2    3 o  155.390   12.577  1956.75  309.048  1956.75  309.048   0.0000   0.0000  155.390   12.577  ?   ?  0.000000 12.57700 
1 1 1    1    2    4 o  242.331   12.872  4748.62  495.746  4819.93  721.945  4684.98  681.946  242.277   18.830  239.135   18.011 3.142426 26.05700 
1 1 1    1    2    5 o  304.150   15.994  7550.68  773.177  7819.69  1171.88  7343.31  1028.90  305.061   24.285  296.999   21.873 8.062714 32.68354 
1 1 1    1    2    6 o  117.258   10.609  1118.61  196.269   0.0000   0.0000  1118.61  196.269  ?   ?   117.258   10.609 0.000000 10.60892 
1 1 1    1    2    7 o  224.987   12.182  4125.93  435.546  4216.73  641.898  4048.45  592.922  224.600   18.071  220.640   16.978 3.960541 24.79558 
1 1 1    1    2    8 o  129.552   7.8767  1352.81  161.991  1273.88  205.605  1481.99  263.043  125.206   10.389  134.611   12.390 -9.405731 16.16959 
1 1 1    1    2    9 o  252.459   13.417  5173.85  538.351  5002.85  706.805  5410.13  830.830  246.474   18.106  255.205   20.586 -8.730499 27.41506 
1 1 1    1    2   10 o  142.414   11.965  1644.58  269.276  1644.58  269.276   0.0000   0.0000  142.414   11.965  ?   ?  0.000000 11.96525 
1 1 1    1    2   11 o  343.597   17.889  9663.04  977.013  9145.60  1208.06 10641.41  1661.14  331.496   22.990  352.834   29.795 -21.33771 37.63374 
1 1 1    1    2   12 f  244.766   13.075  4867.24  508.594  4622.39  638.953  5290.63  840.204  237.008   17.015  251.600   21.132 -14.59146 27.13112 
1 1 1    1    2   13 o  109.427   7.7446  966.667  134.299  873.913  158.932  1198.28  251.144  103.642   9.7279  120.604   13.275 -16.96196 16.45804 
1 1 1    1    2   14 o  179.087   10.111  2608.95  287.629  2455.90  355.861  2897.32  488.481  172.626   13.020  185.733   16.666 -13.10701 21.14916 
1 1 1    1    2   15 o  121.824   7.9457  1206.82  153.548  1177.95  202.096  1246.24  236.162  119.415   10.725  122.214   12.281 -2.798698 16.30487 
1 1 1    1    2   16 f   94.704   9.7723  745.468  145.493  745.468  145.493   0.0000   0.0000   94.704   9.7723  ?   ?  0.000000 9.772254 
1 1 1    1    2   17 o   79.801   9.5907  535.078  119.630  535.078  119.630   0.0000   0.0000   79.801   9.5907  ?   ?  0.000000 9.590699 
1 1 1    1    2   18 o   23.080   9.2343   24.355   51.515   29.030   58.163   7.3392  110.961   24.623   9.8257   29.811   12.848 -5.188515 16.17482 
1 1 1    1    2   19 o   32.016   13.763   17.747  126.666   0.0000   0.0000   17.747  126.666  ?   ?    32.016   13.763 0.000000 13.76260 
1 1 1    1    2   20 o   64.891   8.8465  358.690   89.178  343.712  105.879  395.252  165.428   62.444   11.034   63.875   16.210 -1.430916 19.60912 
1 1 1    1    2   21 o   65.186   10.149  370.014  102.084  467.035  131.450  222.583  162.039   72.394   11.790   48.453   16.976 23.94082 20.66858 
1 1 1    1    2   22 o   56.965   12.275  303.032  108.240  405.252  132.612   99.016  187.347   65.447   13.160   39.671   16.887 25.77511 21.40880 
1 1 1    1    2   23 o   77.733   10.742  553.420  129.624  621.169  165.643  446.387  208.201   79.590   13.533   60.464   19.207 19.12638 23.49557 
1 1 1    1    2   24 o   43.899   12.539  202.209   92.160  271.441  136.142  143.647  125.211   47.628   15.568   36.908   14.514 10.72016 21.28471 
1 1 1    1    3    0 o  173.250   7.7467  2402.64  214.071  2465.67  274.892  2305.50  341.236  175.031   9.8869  168.710   12.776 6.321106 16.15442 
1 1 1    1    3    1 o  335.389   17.507  9163.46  933.286  9454.52  1406.06  8934.23  1247.80  336.253   26.429  328.148   24.007 8.104462 35.70476 
1 1 1    1    3    2 o  187.235   14.718  2850.18  436.015  2850.18  436.015   0.0000   0.0000  187.235   14.718  ?   ?  0.000000 14.71849 
1 1 1    1    3    3 f   89.670   6.4809  646.430   92.070  695.065  140.997  610.276  121.566   92.563   9.6938   86.793   8.9077 5.770081 13.16499 
1 1 1    1    3    4 o  145.160   8.4668  1695.80  195.185  1696.61  276.271  1694.98  275.796  144.520   12.096  144.454   12.081 0.6625366E-01 17.09580 
1 1 1    1    3    5 o   38.625   10.847  123.730   69.571   0.0000   0.0000  123.730   69.571  ?   ?    38.625   10.847 0.000000 10.84653 
1 1 1    1    3    6 o   90.030   6.8461  653.912   97.573  731.810  153.919  601.577  126.161   94.613   10.369   85.888   9.3609 8.724472 13.96956 
1 1 1    1    3    7 o   61.905   7.1920  311.607   69.690  337.127   99.687  287.212   97.464   63.867   10.123   58.704   10.807 5.162281 14.80806 
1 1 1    1    3    8 o  177.785   10.001  2552.19  282.441  2549.39  396.809  2555.08  402.108  176.591   14.208  176.733   14.390 -0.1422424 20.22202 
1 1 1    1    3    9 o  286.285   15.077  6660.79  686.019  6386.47  882.407  7079.91  1090.73  278.341   20.009  291.279   23.682 -12.93777 31.00334 
1 1 1    1    3   10 o  276.343   14.566  6196.31  639.766  5877.57  799.318  6764.49  1067.20  267.580   18.849  284.866   23.703 -17.28592 30.28366 
1 1 1    1    3   11 o  273.767   14.210  6092.64  618.374  5644.26  709.625  7507.52  1260.56  262.379   17.049  297.050   26.897 -34.67096 31.84505 
1 1 1    1    3   12 o  171.785   14.933  2425.01  405.098   0.0000   0.0000  2425.01  405.098  ?   ?   171.785   14.933 0.000000 14.93315 
1 1 1    1    3   13 o  317.276   16.376  8346.67  825.903  7719.70  923.155 10860.91  1848.64  302.940   19.204  341.069   34.454 -38.12918 39.44469 
1 1 1    1    3   14 o  132.838   8.3809  1432.16  176.664  1317.78  207.764  1730.75  335.686  126.815   10.362  143.554   14.877 -16.73902 18.12966 
1 1 1    1    3   15 o   57.442   8.0401  272.849   71.646  258.272   83.451  313.714  139.725   55.398   9.8030   59.778   14.746 -4.380085 17.70697 
1 1 1    1    3   16 o  127.358   11.567  1368.99  232.411  1368.99  232.411   0.0000   0.0000  127.358   11.567  ?   ?  0.000000 11.56711 
1 1 1    1    3   17 o  122.442   8.1969  1238.76  159.159  1132.43  183.165  1566.54  321.586  116.071   9.9909  132.167   15.552 -16.09555 18.48497 
1 1 1    1    3   18 o   45.213   16.564  170.555  156.147   0.0000   0.0000  170.555  156.147  ?   ?    45.213   16.564 0.000000 16.56375 
1 1 1    1    3   19 o  120.439   8.4758  1213.03  161.785  1112.92  186.416  1518.58  325.661  114.050   10.361  127.311   16.420 -13.26076 19.41549 
1 1 1    1    3   20 o   99.685   8.7625  838.677  137.909  837.330  168.635  841.395  239.632   98.123   10.962   93.646   16.653 4.476891 19.93752 
1 1 1    1    3   21 o   63.078   10.185  348.256   98.979  339.566  111.689  380.050  213.636   61.356   11.842   59.783   19.500 1.572819 22.81408 
1 1 1    1    3   22 o  104.301   9.5038  952.428  156.373  941.387  195.071  972.279  261.566  100.675   12.411   95.771   17.778 4.904068 21.68113 
1 1 1    1    3   23 o   48.140   13.628  238.949  109.364  324.039  136.179   84.383  183.538   54.856   15.091   36.691   16.155 18.16549 22.10719 
1 1 1    1    4    0 o  170.950   7.7174  2339.81  210.430  2366.80  262.893  2291.68  351.060  171.477   9.6511  168.048   13.204 3.428024 16.35476 
1 1 1    1    4    1 o  156.955   8.9826  1981.95  223.943  2061.62  337.616  1919.36  299.249  159.250   13.417  153.857   12.297 5.393280 18.19932 
1 1 1    1    4    2 o  155.593   8.9667  1948.71  221.588  1975.45  320.520  1924.23  306.683  155.874   13.011  153.919   12.602 1.955521 18.11355 
1 1 1    1    4    3 f   36.140   9.1697  108.964   52.943  144.460   73.873   71.482   75.913   41.600   10.975   32.324   11.590 9.275528 15.96177 
1 1 1    1    4    4 o   54.672   10.751  249.492   90.408   0.0000   0.0000  249.492   90.408  ?   ?    54.672   10.751 0.000000 10.75073 
1 1 1    1    4    5 o  118.866   7.6632  1139.74  144.514  1182.83  214.569  1103.97  195.507  120.313   11.314  116.360   10.652 3.952499 15.53952 
1 1 1    1    4    6 f   39.873   9.6628  133.326   60.811  122.510   85.854  144.216   86.147   39.060   12.326   41.740   12.183 -2.679794 17.33057 
1 1 1    1    4    7 o   36.048   10.383  107.032   62.947  118.852   89.455   95.439   88.593   38.895   12.615   36.169   12.559 2.725464 17.80084 
1 1 1    1    4    8 o  173.811   9.9180  2434.75  273.818  2371.35  368.611  2512.80  409.007  170.728   13.650  175.493   14.749 -4.765610 20.09607 
1 1 1    1    4    9 o  334.947   25.604  9389.48  1357.54  9389.48  1357.54   0.0000   0.0000  334.947   25.604  ?   ?  0.000000 25.60420 
1 1 1    1    4   10 o  241.499   12.938  4723.53  496.542  4438.66  607.167  5298.76  862.799  232.982   16.444  252.468   21.635 -19.48672 27.17497 
1 1 1    1    4   11 o   92.916   8.4450  698.816  123.790  596.374  140.143  1062.52  264.061   85.402   10.510  113.294   14.980 -27.89243 18.29930 
1 1 1    1    4   12 o  336.096   17.337  9365.15  926.239  8665.96  1036.49 12137.22  2063.81  320.981   20.350  360.797   36.358 -39.81604 41.66580 
1 1 1    1    4   13 o   30.541   11.215   61.318   71.638   61.971   81.713   59.150  148.925   31.722   11.914   38.544   15.602 -6.822119 19.63094 
1 1 1    1    4   14 o  153.167   9.0924  1914.75  221.136  1736.44  242.637  2789.20  537.331  145.261   10.544  178.475   19.176 -33.21376 21.88394 
1 1 1    1    4   15 f   95.907   10.088  765.629  152.000  765.629  152.000   0.0000   0.0000   95.907   10.088  ?   ?  0.000000 10.08759 
1 1 1    1    4   16 o   69.364   8.4620  400.712   91.681  384.196  104.575  455.573  190.592   67.330   10.045   70.035   17.189 -2.705048 19.90917 
1 1 1    1    4   17 o  104.120   8.0245  897.446  132.239  827.575  151.049  1126.74  273.631   99.145   9.6750  111.309   15.861 -12.16390 18.57897 
1 1 1    1    4   18 o   41.854   17.338   96.415  189.336   0.0000   0.0000   96.415  189.336  ?   ?    41.854   17.338 0.000000 17.33806 
1 1 1    1    4   19 o   38.341   11.175  129.885   72.527  124.380   77.573  168.116  204.434   37.663   11.690   46.263   18.434 -8.600418 21.82814 
1 1 1    1    4   20 o  136.510   9.4671  1582.03  204.859  1477.12  238.432  1877.90  400.392  129.920   11.629  137.648   18.723 -7.728378 22.04011 
1 1 1    1    4   21 o   30.759   12.271   58.735   90.681   58.735   90.681   0.0000   0.0000   30.759   12.271  ?   ?  0.000000 12.27052 
1 1 1    1    4   22 o   36.839   13.070  124.823   96.296  137.469  108.139   76.392  211.631   38.343   13.824   38.772   17.195 -0.4291229 22.06304 
1 1 1    1    4   23 o   39.644   15.707  171.693  147.651   0.0000   0.0000  171.693  147.651  ?   ?    39.644   15.707 0.000000 15.70691 
1 1 1    1    5    0 o  246.321   10.546  4885.25  414.331  4753.58  478.335  5280.87  829.147  242.229   12.422  251.896   20.824 -9.666260 24.24740 
1 1 1    1    5    1 o  113.379   7.6157  1035.27  136.924  967.401  176.410  1138.12  217.161  109.139   10.254  118.162   11.675 -9.023117 15.53871 
1 1 1    1    5    2 o  197.494   15.750  3210.31  492.025   0.0000   0.0000  3210.31  492.025  ?   ?   197.494   15.750 0.000000 15.75049 
1 1 1    1    5    3 o   81.691   7.3131  539.845   94.281  561.418  135.003  519.307  131.724   82.727   10.465   79.473   10.660 3.254395 14.93859 
1 1 1    1    5    4 o  190.023   10.622  2929.88  320.647  2901.39  444.706  2960.74  462.758  187.517   14.994  189.237   15.467 -1.719727 21.54136 
1 1 1    1    5    5 o  133.911   8.3814  1447.38  178.117  1488.50  262.074  1412.08  242.819  134.892   12.317  131.519   11.697 3.372925 16.98598 
1 1 1    1    5    6 o  120.585   8.0821  1171.96  154.548  1408.83  272.184  1059.26  187.749  131.206   13.184  114.201   10.422 17.00536 16.80609 
1 1 1    1    5    7 o  262.388   13.902  5584.65  579.752  6252.34  1004.14  5250.79  710.054  273.682   23.222  253.076   17.702 20.60583 29.19956 
1 1 1    1    5    8 o  155.237   13.585  1960.00  332.982  1960.00  332.982   0.0000   0.0000  155.237   13.585  ?   ?  0.000000 13.58481 
1 1 1    1    5    9 o  291.052   15.433  6892.88  713.897  7509.96  1181.97  6538.49  895.738  299.138   25.002  281.518   20.080 17.61920 32.06699 
1 1 1    1    5   10 o  243.830   13.330  4831.46  516.440  4906.92  748.873  4763.03  713.149  243.205   19.468  239.910   18.787 3.294250 27.05450 
1 1 1    1    5   11 o   92.777   15.181  721.323  216.885   0.0000   0.0000  721.323  216.885  ?   ?    92.777   15.181 0.000000 15.18145 
1 1 1    1    5   12 o  219.135   12.103  3924.94  421.383  3647.67  498.983  4614.26  786.776  209.865   15.006  231.822   21.524 -21.95711 26.23803 
1 1 1    1    5   13 o   50.233   11.580  214.870   90.878  205.268  107.760  238.517  169.110   49.000   13.401   53.426   17.346 -4.425922 21.91966 
1 1 1    1    5   14 o   63.829   9.1314  339.105   90.316  325.746  105.696  375.254  173.865   61.946   11.105   64.772   16.716 -2.826042 20.06892 
1 1 1    1    5   15 o  125.692   11.889  1338.92  235.530  1338.92  235.530   0.0000   0.0000  125.692   11.889  ?   ?  0.000000 11.88946 
1 1 1    1    5   16 o   53.436   9.8556  244.725   80.906  212.991   88.012  417.771  205.524   49.277   11.421   65.904   18.690 -16.62703 21.90348 
1 1 1    1    5   17 o  127.045   16.259  1480.37  321.912   0.0000   0.0000  1480.37  321.912  ?   ?   127.045   16.259 0.000000 16.25895 
1 1 1    1    5   18 o   88.044   8.4955  650.228  117.824  586.944  128.180  995.041  299.203   82.898   9.8894  100.041   19.451 -17.14291 21.82096 
1 1 1    1    5   19 o   27.179   11.118   31.537   76.584   21.047   81.124  117.470  232.196   26.840   11.252   44.692   18.901 -17.85251 21.99702 
1 1 1    1    5   20 o   30.204   11.824   57.617   82.772   66.751   87.770 -15.7955  248.830   31.549   12.224   39.679   18.030 -8.130199 21.78313 
1 1 1    1    5   21 o   28.679   11.834   41.065   87.713   24.892   94.541  141.045  235.066   28.132   11.986   43.364   18.695 -15.23158 22.20723 
1 1 1    1    5   22 o   49.923   13.324  251.280  108.071  260.467  123.674  221.608  222.268   49.782   14.616   44.836   18.697 4.946041 23.73184 
1 1 1    1    6    0 o  119.052   5.9429  1135.24  112.850  1058.25  119.037  1818.55  354.629  114.709   6.5331  148.201   15.218 -33.49138 16.56143 
1 1 1    1    6    1 o  144.698   6.9947  1680.19  161.436  1640.94  189.213  1785.22  309.510  142.572   8.3570  147.406   13.308 -4.833481 15.71416 
1 1 1    1    6    2 o  260.898   14.066  5580.23  583.158  5648.32  844.802  5518.25  805.987  258.495   20.662  256.010   19.894 2.484161 28.68308 
1 1 1    1    6    3 o  250.283   13.543  5121.05  538.637  5062.19  744.361  5185.76  780.414  245.882   19.130  248.425   19.861 -2.543503 27.57618 
1 1 1    1    6    4 o  218.429   12.024  3874.72  417.302  3863.10  585.962  3886.68  594.438  216.121   17.139  216.690   17.344 -0.5682983 24.38371 
1 1 1    1    6    5 o  144.047   9.0140  1672.72  206.061  1753.52  310.072  1608.81  275.766  146.569   13.412  140.575   12.427 5.994003 18.28416 
1 1 1    1    6    6 o  243.305   13.079  4791.96  505.699  5360.54  868.631  4500.45  621.969  254.225   21.627  234.662   16.727 19.56302 27.34067 
1 1 1    1    6    7 o  144.290   9.2809  1676.76  212.464  1783.59  328.422  1599.87  278.621  147.923   14.090  140.348   12.580 7.574432 18.88863 
1 1 1    1    6    8 o   20.963   10.081 -147.3220   98.827 -217.0555  147.014 -89.8301  133.487   25.582   12.301   28.566   13.067 -2.984173 17.94562 
1 1 1    1    6    9 o  102.771   9.7301  856.872  157.599  810.259  212.588  913.747  234.826   99.043   13.835  105.150   14.378 -6.107674 19.95311 
1 1 1    1    6   10 o  353.162   28.309 10885.29  1581.27   0.0000   0.0000 10885.29  1581.27  ?   ?   353.162   28.309 0.000000 28.30942 
1 1 1    1    6   11 o  384.817   20.787 12569.13  1271.16 13811.88  2150.25 11901.47  1576.06  381.978   35.707  366.777   27.133 15.20126 44.84608 
1 1 1    1    6   12 o  117.658   9.4037  1130.11  175.002  1277.13  267.028  1019.43  231.696  123.567   13.783  110.381   13.437 13.18588 19.24938 
1 1 1    1    6   13 o  121.087   8.9078  1200.76  170.834  1145.44  215.900  1293.39  279.380  117.144   11.712  123.149   14.501 -6.005882 18.63997 
1 1 1    1    6   14 o   93.515   11.339  738.802  165.675  738.802  165.675   0.0000   0.0000   93.515   11.339  ?   ?  0.000000 11.33918 
1 1 1    1    6   15 o   37.236   12.518  113.849   87.860  121.128   99.083   87.066  190.058   38.599   13.289   42.124   17.404 -3.525562 21.89742 
1 1 1    1    6   16 o   39.375   12.253  134.143   85.159  125.437   93.458  176.734  206.718   38.616   12.911   47.940   18.709 -9.323849 22.73141 
1 1 1    1    6   17 o   69.494   21.002  501.504  252.488   0.0000   0.0000  501.504  252.488  ?   ?    69.494   21.002 0.000000 21.00158 
1 1 1    1    6   18 o   28.553   11.514   40.635   80.780   56.711   86.090 -77.7498  233.621   30.623   12.038   37.036   17.067 -6.412495 20.88548 
1 1 1    1    6   19 o   72.425   10.072  453.224  113.198  420.779  124.299  610.926  274.039   68.827   11.744   74.725   21.705 -5.898773 24.67850 
1 1 1    1    6   20 o   50.645   13.777  246.403  114.248  246.403  114.248   0.0000   0.0000   50.645   13.777  ?   ?  0.000000 13.77733 
1 1 1    1    6   21 o   37.119   13.470  125.671  102.920  153.240  114.251   6.9962  237.047   39.986   14.231   37.461   17.237 2.524982 22.35287 
1 1 1    1    6   22 o   43.854   16.120  225.998  148.079   0.0000   0.0000  225.998  148.079  ?   ?    43.854   16.120 0.000000 16.12043 
1 1 1    1    7    0 o  162.465   7.3753  2118.55  191.121  2022.10  212.232  2532.31  439.567  158.350   8.4332  174.932   15.928 -16.58260 18.02316 
1 1 1    1    7    1 o   52.193   7.6425  223.205   61.738  252.055   74.657  160.800  109.801   55.324   8.7516   44.554   13.921 10.77032 16.44362 
1 1 1    1    7    2 o   91.558   8.4020  678.813  121.332  629.298  161.739  742.541  183.491   87.443   11.906   94.997   12.406 -7.554207 17.19489 
1 1 1    1    7    3 f  247.238   13.405  4964.53  526.660  5023.98  762.026  4910.17  728.711  246.245   19.563  243.730   18.892 2.515732 27.19599 
1 1 1    1    7    4 o  172.306   10.146  2393.99  277.618  2519.31  423.823  2299.81  367.413  175.583   15.286  168.079   13.828 7.504196 20.61208 
1 1 1    1    7    5 o  194.083   15.872  3074.55  487.052  3074.55  487.052   0.0000   0.0000  194.083   15.872  ?   ?  0.000000 15.87222 
1 1 1    1    7    6 o  178.537   10.722  2571.34  303.908  2666.45  453.984  2494.11  409.095  180.607   15.922  174.923   14.801 5.683929 21.73938 
1 1 1    1    7    7 o  214.962   12.151  3739.12  414.931  3646.04  558.979  3853.34  619.238  210.897   16.755  216.359   18.110 -5.462189 24.67238 
1 1 1    1    7    8 o  236.301   13.208  4538.82  495.838  5011.79  826.443  4272.82  619.778  244.717   21.388  227.764   17.187 16.95320 27.43770 
1 1 1    1    7    9 o  339.216   18.249  9548.30  983.732 10234.94  1588.57  9121.21  1252.86  340.859   29.510  326.754   24.211 14.10535 38.17102 
1 1 1    1    7   10 o  167.765   10.692  2290.16  284.616  2398.99  431.463  2206.32  378.695  169.617   16.143  163.216   14.704 6.400589 21.83593 
1 1 1    1    7   11 o  192.991   11.494  3056.48  352.218  3890.74  701.607  2775.38  407.255  211.143   21.116  182.579   14.094 28.56371 25.38741 
1 1 1    1    7   12 o   70.941   11.981  426.706  130.739  521.746  183.891  329.567  185.911   77.298   15.455   60.953   17.927 16.34495 23.66957 
1 1 1    1    7   13 f  117.271   13.142  1173.89  241.585  1173.89  241.585   0.0000   0.0000  117.271   13.142  ?   ?  0.000000 13.14153 
1 1 1    1    7   14 o  117.661   10.001  1158.62  185.915  1220.23  250.320  1082.84  277.645  118.577   13.474  109.590   16.387 8.987160 21.21531 
1 1 1    1    7   15 o   76.962   10.329  504.565  123.598  511.097  148.816  490.041  221.919   76.299   12.673   70.857   19.171 5.442009 22.98075 
1 1 1    1    7   16 o   59.105   20.566  344.525  237.604   0.0000   0.0000  344.525  237.604  ?   ?    59.105   20.566 0.000000 20.56550 
1 1 1    1    7   17 o   26.192   11.398  -2.1298   89.019   2.4949   96.277 -29.3797  233.702   27.478   11.905   38.880   17.589 -11.40175 21.23936 
1 1 1    1    7   18 o   93.990   10.036  756.932  148.125  735.387  170.936  821.884  296.794   91.299   12.031   88.090   21.347 3.208420 24.50384 
1 1 1    1    7   19 o   34.154   13.508   77.750  109.025   77.750  109.025   0.0000   0.0000   34.154   13.508  ?   ?  0.000000 13.50799 
1 1 1    1    7   20 o   23.548   10.900 -53.9712   96.851 -74.3517  106.431   44.200  233.588   23.838   11.164   39.183   17.668 -15.34497 20.90005 
1 1 1    1    7   21 o   55.964   13.408  317.569  118.113  353.305  143.473  242.419  208.057   57.046   15.406   45.377   18.415 11.66928 24.00991 
1 1 1    1    8    0 o  341.043   13.965  9423.62  759.680  9062.18  842.733 10990.98  1754.91  333.693   15.833  356.310   31.193 -22.61691 34.98147 
1 1 1    1    8    1 o  173.512   14.765  2457.52  404.741  2457.52  404.741   0.0000   0.0000  173.512   14.765  ?   ?  0.000000 14.76490 
1 1 1    1    8    2 o  412.533   32.112 14632.96  2096.33 14632.96  2096.33   0.0000   0.0000  412.533   32.112  ?   ?  0.000000 32.11229 
1 1 1    1    8    3 o  161.099   10.089  2092.08  257.944  2088.45  363.742  2095.76  365.844  160.081   14.400  160.349   14.460 -0.2680054 20.40694 
1 1 1    1    8    4 o  496.555   26.399 20662.50  2083.30 20900.74  3017.43 20445.49  2879.85  485.515   39.301  482.024   37.759 3.491730 54.50089 
1 1 1    1    8    5 o  115.949   10.215  1088.73  186.984  977.969  245.905  1240.55  287.905  108.970   14.509  122.824   15.008 -13.85384 20.87446 
1 1 1    1    8    6 o  140.402   10.452  1595.33  232.389  1523.45  303.356  1697.42  361.544  136.353   14.155  143.477   16.075 -7.124466 21.41832 
1 1 1    1    8    7 f   82.786   19.559  589.058  254.166   0.0000   0.0000  589.058  254.166  ?   ?    82.786   19.559 0.000000 19.55925 
1 1 1    1    8    8 o  169.583   11.178  2338.03  300.662  2416.88  439.914  2268.92  411.870  170.616   16.366  165.491   15.795 5.125031 22.74495 
1 1 1    1    8    9 f   40.839   15.724   95.959  144.508   43.655  203.333  149.337  205.412   42.768   17.863   49.142   18.789 -6.374401 25.92518 
1 1 1    1    8   10 o   74.546   13.777  473.155  157.777  508.333  231.678  442.728  215.465   75.665   19.173   70.752   18.780 4.913353 26.83833 
1 1 1    1    8   11 o   65.272   14.142  370.291  142.979  548.086  216.852  233.558  190.170   78.284   17.773   53.243   18.406 25.04055 25.58623 
1 1 1    1    8   12 f   92.691   15.364  755.467  219.192  755.467  219.192   0.0000   0.0000   92.691   15.364  ?   ?  0.000000 15.36398 
1 1 1    1    8   13 o   56.791   17.941  296.724  181.850  296.724  181.850   0.0000   0.0000   56.791   17.941  ?   ?  0.000000 17.94095 
1 1 1    1    8   14 o   25.986   11.961 -69.5548  114.256 -31.7373  138.270 -150.9633  202.870   30.823   13.770   32.755   15.364 -1.932047 20.63156 
1 1 1    1    8   15 o   86.971   11.929  658.000  161.122  657.914  200.091  658.158  271.728   84.768   15.365   80.402   20.970 4.366272 25.99652 
1 1 1    1    8   16 o  162.064   11.169  2259.14  286.944  2195.76  363.437  2364.03  467.553  155.576   14.825  155.326   19.287 0.2500916 24.32667 
1 1 1    1    8   17 o   57.318   14.338  306.562  130.752  309.975  148.030  294.448  278.884   56.929   15.763   55.268   21.685 1.660950 26.80905 
1 1 1    1    8   18 o   33.386   13.679   58.333  116.161   21.974  126.430  255.264  294.237   31.890   13.730   52.729   21.707 -20.83936 25.68413 
1 1 1    1    8   19 o   51.273   14.689  261.387  126.296  286.237  144.342  180.229  260.854   52.879   15.857   46.132   19.788 6.746433 25.35739 
1 1 1    1    8   20 o   28.438   12.556   9.1168  111.641  -3.8924  126.929   53.573  234.640   29.172   13.101   38.496   17.498 -9.323847 21.85901 
1 1 1    1    9    0 o  217.783   9.7857  3807.63  339.924  4013.70  459.722  3559.06  504.898  222.673   13.000  209.046   15.248 13.62677 20.03736 
1 1 1    1    9    1 o  145.547   8.2047  1702.79  189.696  1900.96  270.878  1512.07  265.737  153.323   11.153  136.423   12.346 16.90010 16.63768 
1 1 1    1    9    2 o   67.598   8.8809  372.706   93.436  419.061  107.337  227.705  189.840   71.615   9.6418   54.490   18.400 17.12496 20.77346 
1 1 1    1    9    3 o  182.984   11.248  2706.69  326.690  2540.44  416.866  2971.30  525.935  176.336   14.963  189.988   17.554 -13.65167 23.06568 
1 1 1    1    9    4 f  180.144   11.454  2627.75  327.396  2547.76  441.181  2725.79  488.431  176.151   15.873  181.860   17.037 -5.709351 23.28522 
1 1 1    1    9    5 o   44.274   18.879   9.5033  234.921   0.0000   0.0000   9.5033  234.921  ?   ?    44.274   18.879 0.000000 18.87895 
1 1 1    1    9    6 o  142.145   11.266  1644.48  253.325  1633.20  345.501  1657.59  372.537  140.344   15.704  140.982   16.904 -0.6377563 23.07255 
1 1 1    1    9    7 o  134.510   11.042  1476.18  234.805  1441.35  315.568  1519.39  351.453  131.549   15.327  134.576   16.734 -3.027283 22.69276 
1 1 1    1    9    8 o   83.255   13.577  583.189  174.077  650.841  248.980  518.494  243.477   86.376   18.620   76.720   19.772 9.655151 27.16002 
1 1 1    1    9    9 o   79.782   13.910  542.727  170.575  492.074  231.870  602.471  251.821   74.154   19.386   82.028   19.528 -7.873817 27.51674 
1 1 1    1    9   10 o  177.105   11.618  2607.50  326.365  2979.43  547.280  2402.24  406.567  183.409   18.983  167.423   15.397 15.98633 24.44202 
1 1 1    1    9   11 o  156.533   11.545  2056.53  286.220  2690.02  527.741  1792.54  340.676  171.559   19.640  143.590   15.101 27.96890 24.77427 
1 1 1    1    9   12 o   54.430   19.557  260.223  216.235  260.223  216.235   0.0000   0.0000   54.430   19.557  ?   ?  0.000000 19.55658 
1 1 1    1    9   13 o   50.571   16.236  231.958  148.463  302.740  196.203  137.143  227.083   56.713   18.697   46.827   19.149 9.886120 26.76266 
1 1 1    1    9   14 o   57.012   16.738  307.008  162.189  362.572  211.111  226.973  253.369   60.807   19.343   52.364   20.630 8.442669 28.27992 
1 1 1    1    9   15 o   52.985   21.215  241.932  272.118   0.0000   0.0000  241.932  272.118  ?   ?    52.985   21.215 0.000000 21.21493 
1 1 1    1    9   16 o   84.750   13.816  652.285  180.332  732.054  225.107  509.389  301.288   87.519   16.736   67.470   23.176 20.04919 28.58700 
1 1 1    1    9   17 o   62.726   15.320  375.711  151.959  412.649  177.468  274.205  294.185   64.645   16.989   53.943   21.896 10.70198 27.71370 
1 1 1    1    9   18 o   56.427   15.274  317.992  140.827  284.367  162.523  419.315  282.126   52.316   17.005   58.594   22.111 -6.277702 27.89424 
1 1 1    1    9   19 o   35.605   14.509   94.147  129.809  120.315  153.092   27.201  244.865   38.474   15.727   38.469   17.633 0.4867554E-02 23.62764 
1 1 1    1    9   20 o   52.852   16.754  338.265  158.472   0.0000   0.0000  338.265  158.472  ?   ?    52.852   16.754 0.000000 16.75361 
1 1 1    1   10    0 o  328.466   13.822  8747.16  724.123  8434.69  812.727  9950.41  1594.84  321.724   15.838  339.402   29.761 -17.67831 33.71247 
1 1 1    1   10    1 o  323.820   17.184  8608.80  884.382  8365.17  1163.36  8942.36  1361.23  315.466   23.285  323.742   26.596 -8.276215 35.34907 
1 1 1    1   10    2 o  203.252   11.798  3350.16  380.844  3936.26  659.304  3056.66  466.556  217.529   19.199  193.024   15.279 24.50504 24.53668 
1 1 1    1   10    3 o  122.378   9.0234  1211.00  174.891  1315.96  220.006  1030.81  288.272  127.202   10.950  110.911   16.823 16.29116 20.07320 
1 1 1    1   10    4 o  144.777   11.607  1708.79  265.777  1795.79  398.180  1638.89  356.925  146.533   17.375  140.315   16.249 6.217484 23.78877 
1 1 1    1   10    5 o   40.193   16.214   65.399  160.249  120.153  219.353   2.7274  234.676   48.461   19.162   43.640   18.745 4.820507 26.80634 
1 1 1    1   10    6 o  124.491   11.309  1271.11  222.103  1231.61  297.258  1321.03  334.174  120.974   15.781  124.741   17.258 -3.766548 23.38572 
1 1 1    1   10    7 o   67.940   16.418  402.587  175.940  395.578  232.402  411.999  269.287   67.047   20.123   68.544   21.851 -1.496765 29.70572 
1 1 1    1   10    8 o   45.800   16.986  149.507  165.053  156.329  220.435  140.802  249.010   49.609   19.331   50.456   20.262 -0.8467560 28.00390 
1 1 1    1   10    9 o  210.310   19.088  3950.90  633.338  3950.90  633.338   0.0000   0.0000  210.310   19.088  ?   ?  0.000000 19.08825 
1 1 1    1   10   10 o  117.914   12.216  1182.13  226.416  1314.53  321.061  1051.13  319.349  121.014   17.111  106.254   19.564 14.76057 25.99087 
1 1 1    1   10   11 o   57.419   17.902  306.484  181.682  214.617  226.620  471.750  303.957   51.630   19.737   68.420   23.282 -16.79042 30.52200 
1 1 1    1   10   12 o  106.724   20.302  1110.48  332.962   0.0000   0.0000  1110.48  332.962  ?   ?   106.724   20.302 0.000000 20.30167 
1 1 1    1   10   13 o   78.926   16.772  586.328  204.634  782.213  284.301  375.742  294.776   88.243   20.578   61.279   22.705 26.96438 30.64231 
1 1 1    1   10   14 o   53.604   22.042  238.111  302.963   0.0000   0.0000  238.111  302.963  ?   ?    53.604   22.042 0.000000 22.04155 
1 1 1    1   10   15 o   44.356   17.349  154.223  178.081   61.345  215.573  353.792  315.997   41.288   17.851   58.780   23.076 -17.49202 29.17526 
1 1 1    1   10   16 o   90.291   14.189  748.621  197.598  713.031  240.425  822.697  346.860   84.426   18.376   83.685   24.451 0.7407684 30.58654 
1 1 1    1   10   17 o   39.602   15.938  120.139  154.454  121.047  191.463  118.446  261.366   41.370   17.311   44.145   19.361 -2.774670 25.97174 
1 1 1    1   10   18 o   49.920   15.956  262.734  143.506  311.357  184.787  188.846  227.791   52.469   18.143   44.682   18.799 7.787052 26.12642 
1 1 1    1   10   19 o   32.738   14.405   54.874  145.725   0.0000   0.0000   54.874  145.725  ?   ?    32.738   14.405 0.000000 14.40544 
1 1 1    1   11    0 o  134.379   8.7073  1459.16  185.627  1530.53  234.324  1338.92  304.163  137.168   10.797  126.951   15.332 10.21708 18.75223 
1 1 1    1   11    1 o   77.605   7.7562  488.693   94.721  453.325  100.346  777.904  286.948   74.564   8.5946   94.902   19.605 -20.33804 21.40653 
1 1 1    1   11    2 o   29.417   10.593   59.090   63.469   52.216   65.957  145.110  233.324   28.869   10.731   50.881   19.871 -22.01192 22.58352 
1 1 1    1   11    3 o   58.088   10.167  280.932   90.771  310.762   97.630   90.724  246.533   61.117   10.387   48.715   19.940 12.40173 22.48297 
1 1 1    1   11    4 o  104.412   13.119  908.060  213.666  959.271  308.599  860.906  296.125  105.030   19.126   99.261   19.399 5.769119 27.24185 
1 1 1    1   11    5 o   86.950   14.436  643.454  193.185  605.967  258.060  691.245  291.373   82.342   19.875   87.545   21.112 -5.202904 28.99536 
1 1 1    1   11    6 o   99.960   12.945  842.227  201.540  788.391  264.925  916.186  310.515   94.269   18.279  100.873   20.006 -6.604004 27.09902 
1 1 1    1   11    7 o  111.241   16.507  1084.46  284.005  1084.46  284.005   0.0000   0.0000  111.241   16.507  ?   ?  0.000000 16.50721 
1 1 1    1   11    8 o  154.722   12.189  2020.83  298.378  2297.37  461.784  1822.62  390.949  159.585   18.484  142.822   17.530 16.76289 25.47433 
1 1 1    1   11    9 o   52.863   18.834  241.884  200.140  242.419  251.283  240.956  330.988   54.453   20.791   57.100   23.207 -2.647064 31.15817 
1 1 1    1   11   10 o   50.313   18.074  218.891  184.693  154.784  227.049  344.281  317.541   47.938   19.313   60.883   23.342 -12.94460 30.29595 
1 1 1    1   11   12 o   73.473   18.778  531.799  220.883  540.688  285.992  518.657  347.731   71.286   22.497   68.554   24.778 2.732239 33.46739 
1 1 1    1   11   13 f   39.152   17.315   13.087  213.116   0.2779  270.115   34.209  346.860   42.410   19.073   47.554   21.479 -5.143524 28.72479 
1 1 1    1   11   14 o   66.746   19.342  456.097  217.839  552.882  276.846  298.756  352.984   71.180   22.083   56.776   23.609 14.40387 32.32726 
1 1 1    1   11   15 o   54.579   19.254  299.562  208.670  291.277  253.906  316.803  366.269   54.236   20.854   56.839   23.872 -2.603481 31.69803 
1 1 1    1   11   16 o   35.599   15.543   39.362  166.751   17.551  219.518   69.116  256.398   38.092   17.157   41.994   18.756 -3.901344 25.41951 
1 1 1    1   11   17 o   69.580   15.798  499.404  171.321  902.366  285.537  272.742  214.151   87.184   20.820   49.249   19.092 37.93413 28.24831 
1 1 1    1   11   18 o   28.891   13.449 -38.6879  150.688   0.0000   0.0000 -38.6879  150.688  ?   ?    28.891   13.449 0.000000 13.44927 
1 1 1    1   12    0 o  120.087   8.1316  1168.82  154.835  1159.22  177.140  1199.90  318.736  119.274   9.3870  118.449   17.388 0.8247604 19.76033 
1 1 1    1   12    1 o   58.211   8.4556  279.432   76.212  256.570   79.638  528.087  262.643   55.538   9.3204   76.844   20.883 -21.30659 22.86841 
1 1 1    1   12    2 o   72.754   8.3116  433.678   94.721  447.982  102.296  347.695  250.813   73.827   8.8643   63.684   21.146 10.14366 22.92897 
1 1 1    1   12    3 o   87.036   10.117  626.784  137.829  764.437  165.891  319.974  247.665   95.918   11.045   61.350   21.015 34.56792 23.74089 
1 1 1    1   12    4 o   48.775   20.247   99.342  258.954   99.342  258.954   0.0000   0.0000   48.775   20.247  ?   ?  0.000000 20.24672 
1 1 1    1   12    5 o   38.959   17.722 -96.4962  241.263 -96.4962  241.263   0.0000   0.0000   38.959   17.722  ?   ?  0.000000 17.72187 
1 1 1    1   12    6 o   40.812   16.991   63.700  183.121   69.230  243.908   56.556  277.223   45.549   19.324   47.176   20.320 -1.627087 28.04172 
1 1 1    1   12    7 o   54.218   19.230  257.393  208.439  298.025  267.318  194.374  332.915   58.216   21.611   55.220   22.942 2.995541 31.51831 
1 1 1    1   12    8 o   63.887   18.991  391.397  207.727  393.870  260.101  387.042  345.172   63.501   21.537   63.609   24.348 -0.1081352 32.50677 
1 1 1    1   12    9 o   55.778   23.097  234.778  335.826   0.0000   0.0000  234.778  335.826  ?   ?    55.778   23.097 0.000000 23.09720 
1 1 1    1   12   10 o   55.864   21.644  279.977  275.135  279.977  275.135   0.0000   0.0000   55.864   21.644  ?   ?  0.000000 21.64422 
1 1 1    1   12   11 o   52.717   19.833  253.699  226.602  247.460  271.964  267.864  409.794   53.422   21.269   57.647   24.767 -4.225269 32.64623 
1 1 1    1   12   12 o   55.343   20.761  298.542  247.963  354.361  309.113  197.789  415.290   58.931   22.911   54.779   24.201 4.151928 33.32566 
1 1 1    1   12   13 o   38.656   17.542 -33.5099  234.576 -23.5184  293.585 -51.1503  390.098   42.735   19.482   46.789   21.734 -4.054150 29.18723 
1 1 1    1   12   14 o   81.624   23.675  780.506  326.258  780.506  326.258   0.0000   0.0000   81.624   23.675  ?   ?  0.000000 23.67544 
1 1 1    1   12   15 o   34.570   15.221   27.223  162.909  134.786  252.496 -49.4838  213.226   44.182   19.211   35.065   16.211 9.117245 25.13642 
1 1 1    1   12   16 o   48.608   16.637  253.451  155.216  360.215  255.656  191.123  195.338   53.547   20.831   44.097   17.862 9.450287 27.44055 
1 1 1    1   12   17 o   37.613   15.592  133.648  153.264   0.0000   0.0000  133.648  153.264  ?   ?    37.613   15.592 0.000000 15.59174 
1 1 1    1   13    0 f   55.220   21.528  212.828  273.490  212.828  273.490   0.0000   0.0000   55.220   21.528  ?   ?  0.000000 21.52781 
1 1 1    1   13    1 o   58.496   8.9610  285.516   80.944  283.126   84.794  310.056  271.726   58.100   9.4767   60.482   21.897 -2.381191 23.85956 
1 1 1    1   13    2 o  126.835   7.6077  1311.83  153.196  1214.67  158.834  2607.92  580.123  121.804   8.2237  166.859   22.360 -45.05537 23.82400 
1 1 1    1   13    3 o   33.543   10.402   93.378   61.435   85.622   63.109  233.802  268.517   32.533   10.598   55.258   21.390 -22.72565 23.87143 
1 1 1    1   13    4 o   88.119   9.4167  647.443  130.305  678.881  143.125  495.163  314.998   89.944   10.154   70.654   23.703 19.29013 25.78627 
1 1 1    1   13    5 o   68.892   9.5771  400.040  102.390  416.442  107.711  246.240  329.831   70.190   9.8956   57.042   23.173 13.14816 25.19758 
1 1 1    1   13    6 o   49.711   19.095  196.023  212.751  215.917  274.332  166.003  336.995   53.175   21.298   53.385   22.684 -0.2093544 31.11516 
1 1 1    1   13    7 o   57.104   23.403  264.287  340.144   0.0000   0.0000  264.287  340.144  ?   ?    57.104   23.403 0.000000 23.40319 
1 1 1    1   13    8 o   46.723   18.787  152.697  214.398  212.666  268.398   46.964  356.387   52.156   21.004   49.320   22.064 2.836437 30.46288 
1 1 1    1   13    9 o   66.012   23.610  470.043  314.822  470.043  314.822   0.0000   0.0000   66.012   23.610  ?   ?  0.000000 23.61006 
1 1 1    1   13   10 o   42.862   18.762   53.102  244.346 -84.3834  300.003  324.039  421.144   41.509   19.203   59.288   25.279 -17.77928 31.74595 
1 1 1    1   13   11 o   74.999   21.023  596.757  261.612  666.938  326.110  470.043  438.193   76.196   24.021   64.136   26.456 12.06010 35.73386 
1 1 1    1   13   12 o   50.289   23.139   42.452  427.160   0.0000   0.0000   42.452  427.160  ?   ?    50.289   23.139 0.000000 23.13915 
1 1 1    1   13   13 o   33.948   16.014 -133.6456  226.018 -189.4968  295.708 -55.1744  350.511   37.236   17.781   43.354   20.290 -6.117691 26.97872 
1 1 1    1   13   14 o   39.713   15.970  127.414  154.936  192.017  276.087   97.716  187.191   46.843   20.228   39.457   16.839 7.385853 26.31966 
1 1 1    1   13   15 o   34.409   14.717   65.618  143.537   88.529  258.903   55.451  172.469   40.851   18.494   35.607   15.670 5.243481 24.23989 
1 1 1    1   13   16 o   26.204   11.668   5.7305   98.402   0.3566  137.641   11.349  140.734   29.365   13.369   30.108   13.633 -0.7429333 19.09371 
1 1 1    1   14    0 o   44.950   9.8331  173.643   68.538  179.313   70.661   83.489  281.759   45.654   9.9819   47.989   20.575 -2.335533 22.86823 
1 1 1    1   14    1 o  150.034   9.7278  1875.98  231.540  1792.27  262.308  2171.37  492.712  145.482   11.395  150.417   21.119 -4.934982 23.99673 
1 1 1    1   14    2 o   28.422   10.284   58.020   59.930   50.078   60.944  290.952  330.044   27.535   10.300   58.746   23.417 -31.21101 25.58246 
1 1 1    1   14    3 o   47.790   10.347  198.050   76.582  202.829   78.965  122.429  314.127   48.314   10.543   50.567   21.703 -2.253277 24.12872 
1 1 1    1   14    4 o  132.270   11.123  1490.32  232.489  1700.68  304.755  1197.46  359.586  138.910   13.943  109.753   21.309 29.15681 25.46543 
1 1 1    1   14    5 o   38.511   10.873  129.259   69.716  131.185   71.395   89.749  323.355   38.782   11.022   49.276   21.576 -10.49458 24.22787 
1 1 1    1   14    6 o   51.280   20.185  215.757  242.359  276.482  319.453  133.404  372.016   56.517   22.860   52.582   23.079 3.935810 32.48440 
1 1 1    1   14    7 o   45.211   19.457   90.743  253.694   60.776  317.962  143.240  420.844   47.328   21.029   53.981   24.076 -6.653770 31.96648 
1 1 1    1   14    8 o   68.599   21.750  504.346  267.073  451.833  328.078  607.512  459.846   64.154   23.917   69.940   27.716 -5.785133 36.60891 
1 1 1    1   14    9 f   41.860   18.747   12.290  258.026  -2.2193  317.897   40.306  441.736   44.699   20.337   51.031   23.499 -6.332317 31.07725 
1 1 1    1   14   10 o   67.928   21.711  502.036  265.702  472.401  323.729  563.206  465.097   64.637   23.824   67.201   27.433 -2.564331 36.33416 
1 1 1    1   14   12 o   42.832   17.178  155.177  178.726  289.814  304.570   84.465  220.725   52.228   21.842   40.932   17.876 11.29681 28.22464 
1 1 1    1   14   13 o   31.939   13.884   31.368  131.826  143.972  284.291   0.5239  148.790   44.513   19.825   31.721   14.219 12.79191 24.39702 
1 1 1    1   14   14 o   29.697   13.710 -32.6803  151.725   0.0000   0.0000 -32.6803  151.725  ?   ?    29.697   13.710 0.000000 13.70955 
1 1 1    1   15    0 o   81.674   10.900  573.255  138.448  664.123  156.234  240.956  298.770   87.686   11.444   54.465   22.080 33.22073 24.86957 
1 1 1    1   15    1 f   23.871   9.6254   24.667   56.446   21.886   57.411  105.357  309.224   23.716   9.6550   49.022   21.287 -25.30646 23.37464 
1 1 1    1   15    2 o   71.193   9.6842  431.270  107.114  464.447  113.351  154.459  327.415   73.833   9.8723   51.563   22.145 22.27084 24.24575 
1 1 1    1   15    3 o   68.009   9.0510  391.390   95.744  384.363   99.334  483.375  359.391   67.180   9.5381   66.565   24.990 0.6153793 26.74795 
1 1 1    1   15    4 o   20.929   9.3616 -21.6239   64.132 -25.8888   65.110  117.064  371.292   20.792   9.3563   51.428   22.794 -30.63638 24.63914 
1 1 1    1   15    5 o   53.278   11.039  250.527   90.727  256.027   93.231  152.264  394.078   53.791   11.229   52.949   23.474 0.8427124 26.02172 
1 1 1    1   15    6 f   45.000   11.119  180.428   79.343  179.705   80.733  200.878  429.463   44.859   11.291   55.025   24.445 -10.16629 26.92669 
1 1 1    1   15    7 o   49.235   20.425  184.153  263.323  170.799  331.099  207.138  434.372   50.977   22.082   55.056   24.514 -4.079887 32.99327 
1 1 1    1   15    8 o   58.231   23.664  345.419  344.111  345.419  344.111   0.0000   0.0000   58.231   23.664  ?   ?  0.000000 23.66436 
1 1 1    1   15    9 f   52.320   22.561  219.007  342.498  219.007  342.498   0.0000   0.0000   52.320   22.561  ?   ?  0.000000 22.56107 
1 1 1    1   15   10 o   43.992   18.201  153.736  208.289  145.842  327.612  159.093  269.850   47.569   21.227   46.319   20.000 1.249928 29.16450 
1 1 1    1   15   11 o   37.495   14.904  111.371  133.331  203.398  285.424   85.684  150.795   47.248   20.484   36.701   15.360 10.54705 25.60357 
1 1 1    1   15   12 o   39.487   15.505  142.915  142.689   0.0000   0.0000  142.915  142.689  ?   ?    39.487   15.505 0.000000 15.50531 
1 1 1    1   15   13 f   28.538   12.370   33.008  104.038   37.298  159.795   29.851  137.071   32.660   14.681   30.870   13.756 1.789976 20.11863 
1 1 1    1   16    0 o   35.703   11.211  110.130   71.112  109.031   72.527  137.469  361.679   35.599   11.339   51.212   22.607 -15.61296 25.29134 
1 1 1    1   16    1 o   73.372   9.0575  457.117  103.750  428.716  106.621  963.336  450.130   70.713   9.7094   86.099   28.316 -15.38593 29.93462 
1 1 1    1   16    2 o  100.448   10.800  872.188  170.323  949.549  187.952  516.869  402.804  104.334   11.484   66.032   26.012 38.30227 28.43461 
1 1 1    1   16    3 o   62.081   9.9244  333.638   94.961  329.687   97.483  407.040  420.216   61.527   10.297   61.247   25.638 0.2794342 27.62888 
1 1 1    1   16    4 o   90.722   9.8594  705.187  140.372  729.669  148.734  505.650  424.626   92.007   10.312   64.859   26.313 27.14779 28.26172 
1 1 1    1   16    5 o   58.082   22.396  352.551  293.483  278.758  387.090  452.321  450.095   56.043   24.074   62.771   26.419 -6.728470 35.74243 
1 1 1    1   16    6 o   33.200   12.305   83.334   86.600   83.334   86.600   0.0000   0.0000   33.200   12.305  ?   ?  0.000000 12.30544 
1 1 1    1   16    7 o   36.846   12.323  118.405   85.141  118.405   85.141   0.0000   0.0000   36.846   12.323  ?   ?  0.000000 12.32315 
1 1 1    1   16    8 o   42.011   17.417  132.905  191.280  222.583  305.676   75.189  245.226   49.505   21.331   41.737   18.510 7.768208 28.24212 
1 1 1    1   16    9 o   29.609   13.185  -2.2895  125.705   94.626  249.188 -35.3711  145.587   41.832   18.600   29.895   13.664 11.93693 23.07961 
1 1 1    1   16   10 o   37.636   14.987  119.990  135.062   0.0000   0.0000  119.990  135.062  ?   ?    37.636   14.987 0.000000 14.98726 
1 1 1    1   16   11 o   30.595   13.170   47.205  116.285   87.879  204.941   27.892  141.218   37.263   16.697   31.277   13.948 5.986063 21.75635 
1 1 1    1   17    0 o   72.295   28.240  733.518  471.320  733.518  471.320   0.0000   0.0000   72.295   28.240  ?   ?  0.000000 28.23970 
1 1 1    1   17    1 o   79.234   28.571  880.416  461.929  880.416  461.929   0.0000   0.0000   79.234   28.571  ?   ?  0.000000 28.57068 
1 1 1    1   17    2 o   64.973   10.992  372.426  109.854  372.426  109.854   0.0000   0.0000   64.973   10.992  ?   ?  0.000000 10.99224 
1 1 1    1   17    3 o   94.395   11.361  783.840  167.612  866.127  182.591  343.143  422.555   98.916   11.806   57.912   25.016 41.00415 27.66181 
1 1 1    1   17    4 o   52.428   11.771  249.957   96.020  259.474   98.523   69.750  428.712   53.387   11.877   49.538   22.931 3.848961 25.82410 
1 1 1    1   17    5 o   33.180   11.860   91.084   79.425   83.802   82.030  200.309  317.690   32.527   11.992   49.169   21.461 -16.64189 24.58399 
1 1 1    1   17    6 o   51.275   12.080  246.555   97.171  246.555   97.171   0.0000   0.0000   51.275   12.080  ?   ?  0.000000 12.07992 
1 1 1    1   17    7 o   42.577   11.073  168.822   75.903  193.334   90.509  110.723  139.346   44.980   12.274   37.463   15.117 7.516769 19.47244 
1 1 1    1   17    8 o   31.196   11.291   82.721   72.244   70.157   87.193  110.235  129.029   30.813   12.114   36.478   14.608 -5.665442 18.97706 
1 1 1    1   17    9 o   26.118   12.223 -56.9385  127.170   0.0000   0.0000 -56.9385  127.170  ?   ?    26.118   12.223 0.000000 12.22321 
1 1 1    1   18    0 o   29.598   11.224   62.918   72.929   59.607   74.320  148.850  378.642   29.364   11.284   49.114   22.287 -19.74981 24.98108 
1 1 1    1   18    1 o   41.799   11.738  161.833   81.476  183.571   84.478 -127.8758  308.398   44.476   11.737   38.616   18.361 5.860046 21.79167 
1 1 1    1   18    2 o   38.931   11.831  140.470   79.963  155.485   84.989   24.648  236.044   40.744   12.156   38.806   17.605 1.938377 21.39374 
1 1 1    1   18    3 o   59.338   10.889  321.332   99.258  397.885  122.012  171.531  170.679   65.203   12.180   42.782   16.907 22.42057 20.83759 
1 1 1    1   18    4 o   35.423   11.906  114.688   79.477  180.961   97.106 -19.7870  138.325   43.106   13.024   29.667   13.466 13.43926 18.73345 
1 1 1    1   18    5 o   36.524   11.977  125.364   80.549  202.341   98.156 -33.3631  140.949   45.263   12.944   29.058   13.341 16.20425 18.58896 
1 1 1    1   18    6 o   23.323   9.9371   15.980   64.990   6.0359   75.297   45.029  128.692   23.865   10.431   31.545   13.716 -7.680481 17.23168 
1 1 1    1   18    7 o   27.853   10.939   59.676   71.025   60.642   83.861   57.223  133.584   28.867   11.700   31.852   13.909 -2.985090 18.17541 
1 1 1    1   19    0 o   37.293   11.099  131.016   70.923  159.574   77.549 -14.9988  175.352   40.888   11.441   32.468   14.897 8.419350 18.78352 
1 1 1    1   19    1 o   37.689   10.926  134.250   69.500  125.115   76.963  174.620  161.796   36.324   11.693   41.578   16.452 -5.253716 20.18369 
1 1 1    1   19    2 o   33.403   10.927  103.996   67.061   89.120   74.731  165.515  151.968   31.720   11.483   40.338   15.950 -8.617718 19.65364 
1 1 1    1   19    3 o   42.849   11.038  178.826   75.900  217.302   89.955   83.733  141.417   46.582   12.025   34.057   14.588 12.52569 18.90526 
1 1 1    1   19    4 o   44.578   16.151  241.850  147.868   0.0000   0.0000  241.850  147.868  ?   ?    44.578   16.151 0.000000 16.15087 
1 1 1    2  -20    0 o   29.621   10.711   83.726   64.993   17.454  129.613  105.987   75.119   28.367   12.937   32.370   11.538 -4.002958 17.33443 
1 1 1    2  -20    1 o   21.683   9.4519   10.044   61.446 -39.0131  137.689   22.244   68.662   26.633   12.544   23.576   10.134 3.057680 16.12602 
1 1 1    2  -20    2 o   30.006   9.7844   86.230   53.787  134.290   81.765   49.568   71.414   35.743   12.076   26.334   10.750 9.409164 16.16749 
1 1 1    2  -20    3 o   35.135   10.121  121.699   59.810  108.402   82.853  136.168   86.429   32.838   12.060   35.859   12.408 -3.021202 17.30310 
1 1 1    2  -20    4 o   19.865   8.5505   9.1795   49.012 -17.7926   76.294   28.132   63.954   21.675   9.9007   23.631   9.9529 -1.956549 14.03866 
1 1 1    2  -20    5 o   32.283   10.819  103.943   65.626  145.435  170.952   96.771   71.072   36.341   15.804   31.345   11.217 4.996307 19.38049 
1 1 1    2  -20    6 o   61.310   7.7890  339.632   74.450  598.569  155.912  263.149   84.735   73.500   13.806   51.302   10.702 22.19796 17.46814 
1 1 1    2  -20    7 o   46.804   8.5187  204.997   61.252  253.339   97.563  173.545   78.694   47.992   12.589   40.343   11.606 7.648697 17.12258 
1 1 1    2  -20    8 o   25.204   9.4315   55.547   51.113   56.082   74.163   55.063   70.543   26.662   10.928   26.335   10.710 0.3265781 15.30067 
1 1 1    2  -19    0 o   29.500   10.732   73.555   65.389 -29.5098  230.343   82.588   68.195   34.827   16.347   30.744   10.989 4.083364 19.69768 
1 1 1    2  -19    1 o   26.274   10.426   45.188   65.144   34.217  253.123   45.966   67.415   37.976   17.593   26.580   10.587 11.39630 20.53342 
1 1 1    2  -19    2 o   60.921   8.1585  324.873   77.285  434.281  126.963  260.467   97.413   67.113   12.314   51.841   12.015 15.27260 17.20502 
1 1 1    2  -19    3 o   30.671   9.6806   84.883   52.954  147.164   88.282   49.882   66.182   38.808   12.526   26.882   10.558 11.92593 16.38245 
1 1 1    2  -19    4 o   86.925   7.6645  651.579  105.178  1086.30  234.592  542.211  117.668  103.169   14.669   77.517   9.7314 25.65224 17.60349 
1 1 1    2  -19    5 o   28.504   9.7234   70.775   53.017   74.482   90.267   68.824   65.506   31.108   12.295   28.925   10.706 2.183029 16.30297 
1 1 1    2  -19    6 o   29.173   10.689   71.579   65.026   10.690  314.740   74.294   66.460   39.010   18.548   29.582   10.811 9.428316 21.46878 
1 1 1    2  -19    7 o   79.549   10.611  588.854  131.275  337.777  334.947  634.420  142.690   47.836   21.396   81.946   11.211 -34.11029 24.15540 
1 1 1    2  -19    8 o   47.726   8.6382  205.794   63.336  245.007   97.315  176.977   83.423   49.288   12.392   42.089   11.898 7.198833 17.17875 
1 1 1    2  -19    9 o   80.280   7.1058  557.691   90.050  766.873  166.031  470.514  107.184   88.197   12.123   71.429   9.6553 16.76827 15.49809 
1 1 1    2  -19   10 o   32.741   9.6363  102.218   53.698  150.585   82.388   66.496   70.804   38.185   12.077   28.315   10.977 9.869524 16.32061 
1 1 1    2  -19   11 o   36.288   9.3265  127.093   54.276  134.771   77.647  119.757   75.900   35.832   11.759   34.044   11.634 1.788021 16.54184 
1 1 1    2  -19   12 o   36.463   9.4083  131.335   55.083  103.836   76.481  160.974   79.400   31.574   11.588   38.329   11.816 -6.754272 16.54995 
1 1 1    2  -18    0 o   58.083   24.875  451.345  411.077   0.0000   0.0000  451.345  411.077  ?   ?    58.083   24.875 0.000000 24.87550 
1 1 1    2  -18    1 o  117.973   15.093  1340.17  277.489  1904.72  371.312  626.047  417.613  137.192   17.357   65.044   26.197 72.14793 31.42538 
1 1 1    2  -18    2 o   54.509   11.860  273.562  100.183  281.440  103.638  161.288  391.248   55.157   12.112   49.450   22.523 5.707081 25.57289 
1 1 1    2  -18    3 o   69.344   11.789  437.386  125.723  502.886  133.125 -102.9998  382.376   74.613   11.560   42.775   20.368 31.83866 23.41996 
1 1 1    2  -18    4 o   30.254   11.135   70.971   70.681   0.0000   0.0000   70.971   70.681  ?   ?    30.254   11.135 0.000000 11.13487 
1 1 1    2  -18    5 o   81.593   7.0293  558.049   90.588  736.769  167.493  484.156  107.699   90.012   11.963   74.665   9.2406 15.34702 15.11592 
1 1 1    2  -18    6 o  107.457   7.3161  970.530  124.649  1198.88  231.508  877.307  147.921  113.583   13.013  100.561   9.3284 13.02229 16.01155 
1 1 1    2  -18    7 o  108.870   6.9787  993.762  120.547  1195.66  217.917  904.737  144.704  114.089   12.163  102.265   8.9617 11.82382 15.10770 
1 1 1    2  -18    8 f   36.999   9.0611  122.808   53.048  167.391   81.173   89.575   70.084   42.129   11.676   32.147   11.170 9.981922 16.15846 
1 1 1    2  -18    9 o   50.738   7.6119  222.813   59.702  231.039   90.027  216.356   79.763   49.296   11.637   48.286   10.643 1.009491 15.76988 
1 1 1    2  -18   10 o   28.940   10.778   67.884   66.596  127.225  353.773   65.703   67.808   43.316   20.308   28.766   10.844 14.54942 23.02204 
1 1 1    2  -18   11 o   40.412   11.720  160.462   79.953   5.4605  310.753  171.449   82.738   38.446   18.322   41.670   11.873 -3.224213 21.83273 
1 1 1    2  -18   12 o   50.119   7.9009  222.966   61.069  234.832   88.979  212.399   83.967   48.748   11.610   46.439   11.416 2.308090 16.28256 
1 1 1    2  -18   13 o   38.157   9.4025  137.882   56.856  172.114   82.105  106.344   78.808   40.961   11.876   33.033   11.813 7.927834 16.75045 
1 1 1    2  -18   14 o   28.099   9.8646   74.382   54.726  111.264   77.439   37.584   77.350   32.813   11.712   25.537   10.860 7.275892 15.97233 
1 1 1    2  -18   15 o   20.694   8.7950   18.733   50.680   28.737   70.240   7.8694   73.196   23.738   10.227   22.453   10.026 1.284889 14.32120 
1 1 1    2  -17    0 o   50.132   20.992  220.756  281.832  329.892  387.448   98.122  410.709   56.109   24.093   49.571   22.764 6.538200 33.14677 
1 1 1    2  -17    1 o   46.824   7.9521  187.711   57.267  211.574   87.956  170.151   75.449   48.202   11.584   43.429   10.907 4.773075 15.91072 
1 1 1    2  -17    2 o   69.756   6.9991  406.406   76.824  540.227  139.260  347.867   92.107   77.755   11.582   63.355   9.3997 14.39937 14.91663 
1 1 1    2  -17    3 o  125.658   9.7075  1358.87  193.056   0.0000   0.0000  1358.87  193.056  ?   ?   125.658   9.7075 0.000000 9.707472 
1 1 1    2  -17    4 o   25.048   8.8294   48.305   43.875   57.286   68.337   42.007   57.228   28.634   10.864   25.669   9.8919 2.965099 14.69255 
1 1 1    2  -17    5 o   25.002   8.7910   48.336   43.470   52.418   67.234   45.404   56.982   27.958   10.735   26.040   9.9105 1.917158 14.61046 
1 1 1    2  -17    6 o   83.263   6.7230  576.722   88.523  707.335  155.188  513.724  107.778   89.250   11.144   77.373   8.8951 11.87768 14.25894 
1 1 1    2  -17    7 o   85.773   6.5744  611.172   89.260  816.383  166.555  528.486  105.724   95.900   11.093   78.638   8.5676 17.26260 14.01663 
1 1 1    2  -17    8 o   69.681   9.3411  421.670  101.206  411.369  104.801  564.101  389.699   68.492   9.8787   63.689   25.428 4.803619 27.27917 
1 1 1    2  -17    9 o  106.843   7.2701  956.167  123.159  1273.07  251.269  855.958  141.296  116.641   13.771   99.833   8.9691 16.80769 16.43464 
1 1 1    2  -17   10 o   89.656   6.7789  671.169   96.225  730.540  152.251  631.680  124.168   90.633   10.741   85.336   9.2716 5.297150 14.18907 
1 1 1    2  -17   11 o   25.943   9.1914   53.161   47.605   82.480   71.523   29.842   63.786   31.479   11.254   24.911   10.163 6.567713 15.16400 
1 1 1    2  -17   12 o   18.023   7.9454  -6.8864   44.530  -5.1402   62.213  -8.7208   63.767   21.350   9.4030   21.319   9.4477 0.3104591E-01 13.32946 
1 1 1    2  -17   13 o   49.806   11.392  237.655   88.535 -68.4822  348.609  258.762   91.537   38.687   18.686   52.071   11.342 -13.38481 21.85929 
1 1 1    2  -17   14 o   62.317   7.5479  338.805   73.493  348.923  102.510  328.103  105.422   60.508   11.028   57.944   11.807 2.563503 16.15625 
1 1 1    2  -17   15 o   65.548   7.4292  377.203   76.301  371.352  105.119  383.718  110.926   61.827   11.066   62.347   11.581 -0.5194511 16.01768 
1 1 1    2  -17   16 o   23.321   9.3916   37.298   53.664   86.985   74.938 -15.0040   76.885   30.075   11.385   21.747   9.9358 8.327765 15.11051 
1 1 1    2  -16    0 o   25.067   10.051   30.839   61.181   84.383  339.961   29.046   62.196   48.043   21.518   25.017   10.098 23.02625 23.76915 
1 1 1    2  -16    1 o   68.219   6.6505  385.312   71.444  508.561  124.229  324.404   87.331   76.583   10.442   61.522   9.1807 15.06126 13.90418 
1 1 1    2  -16    2 o   24.872   9.7514   34.867   56.357 -178.2782  330.281   41.259   57.196   40.420   19.155   25.741   9.8975 14.67879 21.56075 
1 1 1    2  -16    3 o   23.536   8.6698   38.350   42.862   63.257   66.513   20.661   56.053   29.375   10.803   23.233   9.5086 6.141510 14.39168 
1 1 1    2  -16    4 o  103.156   6.4922  875.938  106.275  1065.14  185.810  783.951  129.560  111.019   10.623   96.496   8.5047 14.52316 13.60781 
1 1 1    2  -16    5 o   21.711   8.4165   27.053   41.621   53.659   65.033   8.5946   54.168   28.059   10.609   21.652   9.1416 6.406937 14.00447 
1 1 1    2  -16    6 o   41.383   7.7971  146.579   49.578  180.006   78.647  124.536   63.867   44.767   11.075   37.484   10.344 7.283897 15.15462 
1 1 1    2  -16    7 o   20.717   8.3079   19.727   41.801   33.234   65.174   10.288   54.484   25.759   10.358   21.829   9.1897 3.930094 13.84712 
1 1 1    2  -16    8 o   37.306   8.3284  121.029   48.302  174.974   75.811   84.165   62.670   44.077   10.855   31.612   10.573 12.46446 15.15295 
1 1 1    2  -16    9 o  128.190   7.3539  1371.07  149.733  1525.99  246.682  1280.69  188.412  130.680   11.968  121.846   9.7770 8.834099 15.45368 
1 1 1    2  -16   10 o   96.147   6.4126  765.728   97.776  868.361  155.598  698.755  125.693   99.950   9.8900   90.339   8.8362 9.610626 13.26234 
1 1 1    2  -16   11 o   78.655   9.2575  535.510  113.918  523.320  119.115  666.125  389.914   77.334   9.8828   68.045   25.918 9.288506 27.73822 
1 1 1    2  -16   12 o   85.606   6.9472  612.905   94.041  675.067  146.035  568.865  122.920   87.212   10.724   80.691   9.7481 6.520988 14.49257 
1 1 1    2  -16   13 o   23.626   8.9922   37.083   46.914   70.925   66.576   3.7042   66.119   29.845   10.833   22.881   9.8896 6.963560 14.66860 
1 1 1    2  -16   14 o   36.826   8.9344  121.627   51.944   96.722   68.749  154.758   79.293   32.956   11.073   40.486   11.651 -7.530518 16.07377 
1 1 1    2  -16   15 o   37.872   11.925  138.898   80.397   0.0000   0.0000  138.898   80.397  ?   ?    37.872   11.925 0.000000 11.92523 
1 1 1    2  -16   16 o   62.947   7.4947  345.826   73.770  345.338  102.204  346.357  106.586   60.043   11.080   59.637   11.623 0.4064560 16.05797 
1 1 1    2  -16   17 o   20.242   8.7859   6.0075   52.627  -3.4810   70.354   18.062   79.297   22.017   9.8298   24.653   10.742 -2.636150 14.56084 
1 1 1    2  -16   18 o   19.993   8.8081   4.5113   54.634 -22.1852   76.682   32.034   77.860   21.069   9.7334   24.823   10.730 -3.753880 14.48717 
1 1 1    2  -15    0 o  155.757   7.5513  1997.94  187.601  2378.12  339.215  1830.42  225.171  164.500   13.035  147.370   9.6324 17.13011 16.20789 
1 1 1    2  -15    1 o   88.331   8.3844  652.073  116.712  559.467  309.365  667.441  126.024   71.512   23.473   89.073   8.9935 -17.56118 25.13660 
1 1 1    2  -15    2 o   73.130   6.4695  439.755   74.684  616.698  141.957  372.037   87.820   84.669   10.754   66.495   8.4726 18.17374 13.69077 
1 1 1    2  -15    3 o   44.550   6.9581  166.173   47.826  224.921   76.986  129.250   61.033   50.979   9.8241   38.483   9.8897 12.49667 13.93980 
1 1 1    2  -15    4 o   45.461   9.4401  178.944   66.213   12.284  289.830  188.122   68.012   44.195   19.826   46.629   9.4678 -2.433731 21.97044 
1 1 1    2  -15    5 o   47.249   8.9040  191.684   64.642  361.434  284.211  182.424   66.382   59.612   22.253   45.905   9.3828 13.70670 24.15054 
1 1 1    2  -15    6 o   20.571   8.5602   10.784   46.451  117.958  277.452   7.6929   47.116   47.243   20.339   20.354   8.5561 26.88934 22.06551 
1 1 1    2  -15    7 o   86.937   6.3559  621.127   87.524  792.484  159.455  547.237  104.707   95.887   10.603   80.759   8.2442 15.12730 13.43127 
1 1 1    2  -15    8 o   77.520   6.1478  493.918   75.391  527.096  119.768  472.145   97.025   78.387   9.7929   74.899   8.2589 3.487930 12.81057 
1 1 1    2  -15    9 o   50.859   6.5245  215.391   51.707  245.806   78.605  192.191   68.652   53.189   9.6194   46.944   9.4950 6.245483 13.51621 
1 1 1    2  -15   10 o   85.201   6.2839  598.392   84.795  673.583  137.195  551.915  107.863   88.391   9.9012   80.730   8.5046 7.661438 13.05229 
1 1 1    2  -15   11 o   94.088   6.8389  734.929  101.931  772.623  161.890  710.170  131.204   93.642   11.052   91.091   9.1542 2.550598 14.35073 
1 1 1    2  -15   12 o  104.836   7.0846  916.139  117.771  879.896  168.173  951.019  164.980  100.040   10.706  104.634   10.007 -4.594093 14.65463 
1 1 1    2  -15   13 o   27.438   9.9532   57.524   56.183   51.630   56.878  294.285  360.499   26.738   9.9603   53.148   23.032 -26.40989 25.09315 
1 1 1    2  -15   14 o   28.940   9.1148   71.932   46.965   81.376   65.385   61.867   67.503   31.174   10.792   28.929   10.836 2.245646 15.29314 
1 1 1    2  -15   15 o   56.066   7.5437  268.194   65.749  233.558   85.376  318.675  103.070   50.548   10.909   58.971   11.370 -8.422565 15.75720 
1 1 1    2  -15   16 o   94.840   7.1494  763.119  107.354  728.640  145.033  804.904  159.662   89.865   10.305   93.902   10.860 -4.037651 14.97109 
1 1 1    2  -15   17 o   27.163   9.9294   60.675   56.069   39.119   78.262   83.408   80.368   26.811   11.130   31.223   11.797 -4.412683 16.21860 
1 1 1    2  -15   18 o   28.560   9.9383   73.419   55.488   78.465   74.836   67.257   82.697   29.977   11.370   29.284   11.706 0.6932850 16.31862 
1 1 1    2  -15   19 o   43.373   9.8698  185.648   66.744  232.176   96.835  143.540   92.121   45.549   12.798   35.856   12.777 9.693081 18.08471 
1 1 1    2  -14    0 o  108.846   6.4938  965.803  112.226  1153.56  219.419  899.283  130.602  116.089   12.024  104.475   7.8956 11.61316 14.38492 
1 1 1    2  -14    1 o   90.784   6.7498  673.763   97.040  888.546  184.376  591.470  114.126  102.113   11.522   84.378   8.6001 17.73562 14.37744 
1 1 1    2  -14    2 o   80.123   6.0093  522.703   76.238  574.941  117.774  485.025  100.022   83.022   9.0400   76.438   8.3392 6.583511 12.29892 
1 1 1    2  -14    3 o   57.842   5.9948  273.734   54.505  319.131   82.897  239.163   72.341   61.724   8.6583   53.234   8.8291 8.489628 12.36601 
1 1 1    2  -14    4 o  146.393   6.5458  1741.58  152.843  1798.60  229.050  1695.80  205.215  146.772   9.8411  142.998   9.0439 3.773941 13.36558 
1 1 1    2  -14    5 o   40.505   6.9588  137.277   43.339  188.056   67.656  101.941   56.438   46.868   9.3778   34.515   9.7963 12.35250 13.56134 
1 1 1    2  -14    6 o  115.705   6.1722  1090.30  113.499  1280.67  194.674  992.268  139.698  123.437   9.9729  109.569   8.0498 13.86793 12.81629 
1 1 1    2  -14    7 o   56.644   5.9464  263.224   52.923  307.618   82.706  232.442   68.870   60.341   8.8568   52.416   8.5309 7.925095 12.29714 
1 1 1    2  -14    8 o   18.935   7.5045   16.847   33.714   41.861   50.961  -2.6230   44.960   25.172   9.4179   18.884   8.1585 6.288422 12.46022 
1 1 1    2  -14    9 o   92.114   9.1776  716.170  133.045  551.662  305.038  754.817  147.850   70.734   23.312   94.113   10.003 -23.37894 25.36763 
1 1 1    2  -14   10 o   71.811   6.3478  424.704   71.958  429.255  105.144  420.695   98.691   70.835   9.5495   70.377   8.9978 0.4579544 13.12073 
1 1 1    2  -14   11 o   79.016   5.8612  511.886   73.344  469.572   97.212  567.800  111.748   74.644   8.3059   81.961   8.6801 -7.316856 12.01381 
1 1 1    2  -14   12 o  110.756   8.1041  1028.38  142.171  1054.28  214.167  1007.98  190.098  108.558   12.603  107.269   11.280 1.288979 16.91368 
1 1 1    2  -14   13 o   60.074   6.5094  300.327   61.376  268.271   82.334  340.419   92.077   55.391   9.6711   62.621   9.5183 -7.230572 13.56934 
1 1 1    2  -14   14 o  104.154   7.1301  905.229  117.739  952.768  179.546  869.363  155.951  103.802   11.013  100.051   9.9024 3.750656 14.80996 
1 1 1    2  -14   15 o   66.641   9.5885  388.382   98.985  403.951  102.793  189.822  367.092   67.868   9.7779   49.652   22.290 18.21643 24.34058 
1 1 1    2  -14   16 o   86.565   7.0287  628.079   96.210  584.261  124.775  692.332  151.094   81.678   9.7716   87.977   11.008 -6.298744 14.71970 
1 1 1    2  -14   17 o   66.928   7.1091  379.755   74.729  354.362   98.611  414.011  114.534   62.753   10.202   67.287   11.056 -4.534149 15.04400 
1 1 1    2  -14   18 o   64.299   11.522  393.708  113.829   0.0000   0.0000  393.708  113.829  ?   ?    64.299   11.522 0.000000 11.52222 
1 1 1    2  -14   19 o   38.833   10.010  143.909   62.394  132.428   84.100  157.965   93.053   36.327   12.247   39.036   12.876 -2.708870 17.77052 
1 1 1    2  -14   20 o   61.120   12.217  393.626  114.934  393.626  114.934   0.0000   0.0000   61.120   12.217  ?   ?  0.000000 12.21674 
1 1 1    2  -13    0 o  126.916   9.0831  1323.06  182.656   0.0000   0.0000  1323.06  182.656  ?   ?   126.916   9.0831 0.000000 9.083069 
1 1 1    2  -13    1 o   68.719   5.7519  382.851   62.465  470.152  100.670  328.196   79.653   75.535   8.5036   63.056   8.1075 12.47910 11.74920 
1 1 1    2  -13    2 o  101.450   6.5140  834.206  104.849  890.763  167.082  797.466  134.665  103.662   10.239   98.578   8.6521 5.083633 13.40505 
1 1 1    2  -13    3 o   46.004   6.5656  174.214   46.810  189.482   70.035  161.887   62.931   47.305   9.6100   43.715   9.3107 3.589790 13.38060 
1 1 1    2  -13    4 o   92.324   5.5720  688.583   81.668  739.013  123.859  649.795  108.626   94.952   8.2605   89.151   7.7151 5.800346 11.30305 
1 1 1    2  -13    5 o   67.234   8.0709  372.893   84.823  365.007   90.606  428.827  241.303   66.309   8.7829   67.988   20.528 -1.679237 22.32767 
1 1 1    2  -13    6 o  133.177   9.0977  1460.67  192.098  1413.71  228.501  1573.86  354.737  130.000   11.127  133.228   17.087 -3.227982 20.39085 
1 1 1    2  -13    7 o   88.815   6.8379  643.629   96.122  835.704  171.326  555.395  116.120   99.639   10.961   81.756   9.0568 17.88309 14.21895 
1 1 1    2  -13    8 o  110.580   6.2351  993.801  109.525  1109.12  180.056  926.074  137.989  115.256   9.8902  105.999   8.2261 9.257179 12.86406 
1 1 1    2  -13    9 o   51.549   6.1830  218.573   49.823  254.680   74.541  189.415   66.985   54.922   8.8067   47.074   9.2512 7.848446 12.77276 
1 1 1    2  -13   10 o  128.646   6.6653  1353.47  136.298  1278.10  186.740  1439.40  199.392  123.397   9.5625  130.956   9.6131 -7.558632 13.55921 
1 1 1    2  -13   11 o   82.130   8.3988  564.692  108.475  743.679  345.821  545.159  114.241   81.256   24.584   80.372   9.0702 0.8845215 26.20349 
1 1 1    2  -13   12 o  122.129   7.0160  1229.86  136.096  1128.36  180.937  1362.10  206.530  115.076   9.9558  126.178   10.353 -11.10196 14.36346 
1 1 1    2  -13   13 o   51.311   6.5018  219.031   52.018  201.447   70.786  239.674   76.699   48.079   9.5671   52.579   9.4951 -4.499973 13.47907 
1 1 1    2  -13   14 o   69.375   6.4439  398.495   70.491  405.089  100.367  392.077   99.024   68.575   9.4254   67.425   9.4687 1.149727 13.36015 
1 1 1    2  -13   15 o   69.294   6.4746  398.797   70.731  382.652   97.669  416.604  102.570   66.402   9.4917   69.307   9.5307 -2.904503 13.45090 
1 1 1    2  -13   16 o   23.110   9.5403   20.004   57.043   22.039   57.759 -60.4991  363.327   23.430   9.6279   43.063   20.311 -19.63336 22.47778 
1 1 1    2  -13   17 o   76.691   6.8187  491.818   82.538  489.391  117.436  494.187  116.030   74.499   10.147   75.005   9.9439 -0.5055771 14.20695 
1 1 1    2  -13   18 o   71.468   7.1718  432.250   80.651  435.981  110.713  428.032  117.725   69.791   10.251   68.478   11.163 1.313103 15.15571 
1 1 1    2  -13   19 o   36.089   12.258  124.605   84.259   0.0000   0.0000  124.605   84.259  ?   ?    36.089   12.258 0.000000 12.25820 
1 1 1    2  -13   20 o   78.876   7.6508  544.965   95.044  564.426  133.513  524.971  135.331   76.547   11.273   72.934   12.054 3.613480 16.50405 
1 1 1    2  -13   21 o   25.905   10.152   55.281   61.065   45.744   86.161   64.905   86.558   26.791   11.429   28.350   11.732 -1.559568 16.37855 
1 1 1    2  -12    0 o   40.198   7.2694  134.055   44.894  130.354   65.202  137.391   61.905   39.323   10.280   40.358   9.7304 -1.034290 14.15483 
1 1 1    2  -12    1 o  118.461   9.9655  1146.88  186.548   0.0000   0.0000  1146.88  186.548  ?   ?   118.461   9.9655 0.000000 9.965546 
1 1 1    2  -12    2 o  191.445   7.3599  2951.35  224.740  3388.44  399.289  2748.68  271.899  203.004   12.391  184.007   9.2943 18.99774 15.48923 
1 1 1    2  -12    3 o   79.725   6.3115  513.684   79.602  522.893  117.841  505.955  107.957   79.801   9.4410   78.640   8.7554 1.161232 12.87597 
1 1 1    2  -12    4 f  168.543   6.8548  2285.58  184.278  2424.53  287.418  2188.60  240.127  172.270   10.510  164.102   9.2113 8.167709 13.97560 
1 1 1    2  -12    5 o  207.076   8.1814  3465.90  270.224  3397.76  374.018  3540.29  390.845  203.376   11.578  207.462   11.861 -4.086166 16.57463 
1 1 1    2  -12    6 o  254.537   9.7055  5275.01  394.034  5308.43  570.691  5244.56  544.711  252.027   14.255  250.970   13.659 1.057190 19.74269 
1 1 1    2  -12    7 o   66.407   5.7228  357.129   60.024  440.862  101.658  312.312   74.372   73.124   8.8995   61.659   7.7322 11.46442 11.78933 
1 1 1    2  -12    8 o  154.657   6.5384  1931.09  161.290  2100.38  260.636  1826.03  205.329  159.561   10.296  149.477   8.6491 10.08394 13.44667 
1 1 1    2  -12    9 o   57.173   8.3386  271.877   73.804  277.051   78.599  233.314  214.591   57.583   8.8401   53.504   19.446 4.078827 21.36060 
1 1 1    2  -12   10 o  146.625   6.9526  1746.61  162.602  1672.58  219.428  1836.78  242.157  141.934   9.7517  148.439   10.291 -6.504990 14.17768 
1 1 1    2  -12   11 o  100.688   6.2620  825.854  100.070  804.489  137.513  849.905  145.900   98.350   8.8612  100.968   9.1592 -2.618553 12.74412 
1 1 1    2  -12   12 o   82.452   6.2658  556.262   81.787  570.523  119.471  543.684  112.199   82.310   9.2609   80.496   8.8869 1.813301 12.83513 
1 1 1    2  -12   13 o   66.822   9.2688  380.050   96.129   0.0000   0.0000  380.050   96.129  ?   ?    66.822   9.2688 0.000000 9.268775 
1 1 1    2  -12   14 f  113.739   6.8902  1066.91  124.409  1001.54  170.479  1141.38  181.962  108.253   9.9860  115.627   9.9636 -7.374161 14.10651 
1 1 1    2  -12   15 o   20.289   8.1042   19.220   39.606   17.950   52.126   20.954   60.919   22.280   9.1498   23.963   9.8721 -1.683031 13.46026 
1 1 1    2  -12   16 o   26.602   8.8352   57.967   43.784   64.613   59.884   50.335   64.177   28.801   10.298   27.451   10.501 1.350176 14.70742 
1 1 1    2  -12   17 o   29.110   10.501   66.277   62.413   62.036   63.325  210.389  369.122   28.655   10.541   50.695   22.583 -22.03982 24.92222 
1 1 1    2  -12   18 o   63.658   7.1560  341.371   71.399  289.570   90.711  425.721  115.753   56.954   10.368   68.968   10.884 -12.01413 15.03117 
1 1 1    2  -12   19 o   77.598   7.1814  509.110   87.876  494.513  117.094  527.933  132.964   74.476   10.119   76.036   11.308 -1.559586 15.17441 
1 1 1    2  -12   20 o   29.242   11.794   58.697   84.778   0.0000   0.0000   58.697   84.778  ?   ?    29.242   11.794 0.000000 11.79432 
1 1 1    2  -12   21 o   77.369   8.1585  532.002   99.163  583.530  141.359  482.079  139.141   76.949   11.902   68.318   13.247 8.630936 17.80824 
1 1 1    2  -12   22 o   23.982   9.9756   36.560   63.051   74.978   94.666   5.9323   84.527   29.344   12.216   23.714   10.667 5.629904 16.21771 
1 1 1    2  -11    0 o   78.819   7.7844  504.003   96.585  462.483  181.667  520.364  114.038   73.642   15.929   79.854   9.1167 -6.211884 18.35372 
1 1 1    2  -11    1 o  201.360   10.936  3290.64  349.922  4114.30  723.997  3039.59  399.708  220.465   20.836  192.782   13.076 27.68376 24.59914 
1 1 1    2  -11    2 o  305.972   16.237  7726.89  789.564  7257.13  964.343  8682.22  1375.22  293.401   20.740  314.617   27.687 -21.21628 34.59324 
1 1 1    2  -11    3 o  132.876   8.7022  1427.33  183.415  1290.14  239.943  1620.19  284.486  125.484   12.140  140.544   12.832 -15.05978 17.66465 
1 1 1    2  -11    4 o   43.906   6.1398  157.454   41.822  200.185   63.292  124.338   55.719   49.212   8.3624   38.513   9.1972 10.69985 12.43055 
1 1 1    2  -11    5 o  185.688   7.4047  2770.72  219.309  2888.46  332.465  2680.03  291.799  188.394   11.113  181.765   10.105 6.628754 15.02026 
1 1 1    2  -11    7 o  114.430   5.5722  1049.64  101.703  1045.05  144.530  1054.14  143.140  113.593   8.0287  114.114   7.9131 -0.5207214 11.27291 
1 1 1    2  -11    8 o  242.822   9.2785  4778.77  359.362  4891.77  531.765  4683.78  487.540  242.999   13.776  238.326   12.873 4.672943 18.85498 
1 1 1    2  -11    9 o   86.935   5.3142  608.796   73.335  554.084   94.812  690.272  115.701   82.552   7.2750   92.049   7.9588 -9.497017 10.78272 
1 1 1    2  -11   10 o  184.115   7.5807  2746.39  222.620  2833.67  333.240  2676.05  299.173  184.921   11.353  180.203   10.454 4.717987 15.43267 
1 1 1    2  -11   11 o   65.801   5.8184  351.860   60.437  342.492   87.190  360.523   83.849   64.168   8.7467   66.041   8.1318 -1.873314 11.94284 
1 1 1    2  -11   12 o  112.277   6.3736  1025.04  113.670  996.667  172.292  1046.91  151.261  109.193   10.004  112.650   8.4806 -3.456398 13.11461 
1 1 1    2  -11   13 o  142.137   7.5867  1660.77  171.376  1618.57  257.851  1694.16  229.367  137.394   11.883  141.876   10.204 -4.481369 15.66297 
1 1 1    2  -11   14 o   38.685   10.555  131.128   66.935   0.0000   0.0000  131.128   66.935  ?   ?    38.685   10.555 0.000000 10.55458 
1 1 1    2  -11   15 o   81.118   6.4317  541.631   82.534  605.398  129.477  497.987  107.117   84.118   9.8360   76.668   8.9266 7.449478 13.28270 
1 1 1    2  -11   16 o   74.642   6.3987  459.911   75.443  461.995  107.706  457.903  105.707   73.414   9.4150   73.163   9.2660 0.2508469 13.20988 
1 1 1    2  -11   17 o   92.883   6.7053  715.273   98.671  663.442  131.677  781.646  149.009   87.744   9.5635   94.999   9.9832 -7.254753 13.82478 
1 1 1    2  -11   18 o   40.267   10.895  147.153   71.675  143.078   72.970  258.922  382.167   39.675   11.097   52.549   23.216 -12.87373 25.73134 
1 1 1    2  -11   19 o   26.243   9.5910   51.488   52.309   74.701   70.982   23.901   77.382   30.706   11.180   26.221   10.991 4.485249 15.67775 
1 1 1    2  -11   20 o  122.931   9.0690  1317.64  176.567  1554.34  288.828  1176.39  223.112  125.386   14.722  111.663   12.756 13.72341 19.47949 
1 1 1    2  -11   21 o   24.890   10.126   35.329   63.100   39.623   84.306   29.859   95.149   27.468   11.490   27.747   11.928 -0.2798157 16.56161 
1 1 1    2  -11   22 o   40.959   10.852  167.010   72.029  230.307  100.634  100.520  103.142   46.223   13.068   32.831   13.090 13.39218 18.49632 
1 1 1    2  -10    0 o  110.289   5.2996  972.566   93.227  973.705  131.244  971.405  132.450  109.956   7.5287  109.814   7.6087 0.1414642 10.70391 
1 1 1    2  -10    1 o  112.865   9.2906  1030.57  165.764   0.0000   0.0000  1030.57  165.764  ?   ?   112.865   9.2906 0.000000 9.290562 
1 1 1    2  -10    2 o  258.052   9.5569  5354.39  393.359  5254.46  539.086  5468.19  575.262  254.320   13.336  259.226   13.964 -4.906372 19.30951 
1 1 1    2  -10    3 o   84.491   5.1564  572.826   69.157  579.136   99.902  567.021   95.831   84.674   7.4737   83.811   7.2398 0.8637619 10.40532 
1 1 1    2  -10    4 o  110.704   5.3668  980.065   94.764  1013.04  140.564  952.588  128.307  112.096   7.9125  108.753   7.4415 3.343315 10.86203 
1 1 1    2  -10    5 o  171.317   6.8149  2351.64  186.221  2367.81  266.205  2336.15  260.598  171.210   9.7887  170.089   9.6454 1.120880 13.74236 
1 1 1    2  -10    6 o  122.953   8.1840  1219.77  159.583  1169.82  235.011  1262.50  217.388  119.470   12.519  124.514   11.061 -5.043877 16.70530 
1 1 1    2  -10    7 o  116.171   5.6764  1080.46  105.180  1109.36  154.343  1055.40  143.719  117.169   8.3126  114.339   7.9295 2.830650 11.48808 
1 1 1    2  -10    8 o  253.578   9.3521  5189.78  378.259  5141.25  528.687  5240.67  541.417  250.559   13.276  252.878   13.472 -2.318924 18.91415 
1 1 1    2  -10    9 o  155.443   6.6095  1940.35  163.874  1996.91  243.278  1893.37  221.724  156.762   9.7784  152.809   9.1389 3.953110 13.38417 
1 1 1    2  -10   10 o   57.981   5.9356  272.659   54.119  274.856   80.998  270.888   72.737   57.581   9.1234   57.363   8.1816 0.2173843 12.25463 
1 1 1    2  -10   11 o  113.459   7.2878  1043.87  131.189  1329.16  250.858  936.479  153.913  126.136   12.639  106.934   9.1107 19.20213 15.58025 
1 1 1    2  -10   12 o  133.395   9.7980  1468.09  207.011  1833.18  331.920  1235.67  264.827  146.448   14.396  120.199   14.080 26.24875 20.13656 
1 1 1    2  -10   13 f   59.009   6.0623  284.443   56.248  220.063   69.673  404.924   95.313   51.091   8.8716   69.737   8.7623 -18.64606 12.46925 
1 1 1    2  -10   14 o   32.282   8.0356   88.924   41.214  121.616   58.938   57.642   57.653   37.522   9.7566   28.118   10.099 9.404348 14.04182 
1 1 1    2  -10   15 o   92.289   9.9062  723.356  143.540   0.0000   0.0000  723.356  143.540  ?   ?    92.289   9.9062 0.000000 9.906163 
1 1 1    2  -10   16 o   67.906   6.5988  381.101   70.569  446.387  107.878  332.266   93.301   72.220   9.6031   62.100   9.7399 10.12013 13.67789 
1 1 1    2  -10   17 o   54.855   7.0940  252.000   60.615  287.538   87.939  219.833   83.665   57.433   9.9607   49.681   10.861 7.751598 14.73692 
1 1 1    2  -10   18 o  103.948   7.2118  900.417  118.831  923.502  174.240  880.343  162.481  102.623   10.807  100.614   10.268 2.009186 14.90763 
1 1 1    2  -10   19 o   29.810   10.909   68.540   67.699   71.856   68.778 -34.7207  383.786   30.288   11.009   44.600   20.987 -14.31245 23.69932 
1 1 1    2  -10   20 o   86.923   7.4648  636.911  102.491  709.455  154.419  579.790  137.025   89.001   11.120   80.499   10.957 8.501862 15.61115 
1 1 1    2  -10   21 o   51.370   9.0350  235.662   71.327  208.194   90.716  280.140  115.438   46.338   12.131   52.770   13.622 -6.431816 18.24080 
1 1 1    2  -10   22 o   79.750   8.1311  560.472  101.984  591.984  141.150  526.055  147.514   78.333   11.652   71.909   13.353 6.423874 17.72188 
1 1 1    2  -10   23 o  113.666   9.1303  1209.50  164.136  1242.99  232.674  1176.33  231.578  105.060   14.253  101.136   14.793 3.924408 20.54214 
1 1 1    2   -9    0 o   42.782   7.9849  151.354   52.483  125.360   56.051  336.233  149.486   38.756   9.2042   63.169   15.051 -24.41240 17.64197 
1 1 1    2   -9    1 o  147.807   8.9445  1758.80  209.879  1860.82  310.559  1673.04  284.745  151.282   12.997  143.482   12.569 7.800674 18.07994 
1 1 1    2   -9    2 o  123.065   8.3211  1219.45  162.377  1716.93  324.123  1052.76  187.619  144.993   14.197  113.972   10.437 31.02067 17.62063 
1 1 1    2   -9    3 o  116.037   7.9041  1083.73  145.419  1285.26  237.292  962.523  184.024  125.729   11.977  108.880   10.736 16.84870 16.08497 
1 1 1    2   -9    4 o  111.447   5.1716  992.553   91.931  1020.98  135.083  968.024  125.468  112.651   7.5617  109.722   7.2094 2.929047 10.44772 
1 1 1    2   -9    5 o  114.531   5.4073  1048.53   98.781  1145.42  156.628  984.538  127.288  119.239   8.2869  110.646   7.2526 8.593147 11.01236 
1 1 1    2   -9    6 o   80.215   4.8362  516.023   61.588  513.056   87.302  518.963   86.896   79.749   6.9323   80.220   6.8572 -0.4709091 9.750748 
1 1 1    2   -9    7 o   70.600   5.7902  401.405   64.629  412.980   92.233  390.239   90.588   71.266   8.2677   69.232   8.3736 2.033707 11.76742 
1 1 1    2   -9    8 o  148.811   8.8361  1786.61  208.792  2090.07  391.184  1665.72  246.902  159.168   15.609  143.238   10.888 15.93028 19.03175 
1 1 1    2   -9    9 o   82.403   5.5416  545.955   72.413  448.094   92.957  697.000  115.486   74.258   7.9730   92.816   7.8751 -18.55745 11.20652 
1 1 1    2   -9   10 o   94.126   5.8967  712.851   88.083  635.070  121.107  800.204  128.343   88.342   8.7080   99.367   8.1701 -11.02467 11.94071 
1 1 1    2   -9   11 o   75.567   5.7699  460.686   69.020  422.486   98.541  497.475   96.703   71.788   8.7896   78.178   7.8618 -6.389908 11.79251 
1 1 1    2   -9   12 o  125.059   11.073  1290.95  218.593  1290.95  218.593   0.0000   0.0000  125.059   11.073  ?   ?  0.000000 11.07305 
1 1 1    2   -9   13 o   63.511   8.4972  334.040   83.921  354.361   91.403  224.941  211.783   65.300   9.0161   53.157   19.318 12.14306 21.31853 
1 1 1    2   -9   14 o  133.393   7.1693  1450.90  151.979  1416.15  231.124  1477.37  201.724  129.713   11.283  133.497   9.5365 -3.783325 14.77367 
1 1 1    2   -9   15 o   64.279   6.3345  338.904   64.100  412.974  102.727  291.673   82.029   69.926   9.4526   58.731   9.0470 11.19537 13.08438 
1 1 1    2   -9   16 o   22.314   9.4197   8.3733   57.496   0.0000   0.0000   8.3733   57.496  ?   ?    22.314   9.4197 0.000000 9.419684 
1 1 1    2   -9   17 o  143.991   8.7892  1740.67  200.894  1761.65  288.794  1721.00  279.642  140.790   13.007  139.466   12.710 1.323868 18.18647 
1 1 1    2   -9   18 o   90.344   7.0402  677.660  100.649  772.295  159.089  614.503  129.965   94.094   10.796   84.452   9.8323 9.641670 14.60201 
1 1 1    2   -9   19 o   69.455   7.2139  404.450   78.752  481.668  119.972  345.988  104.390   74.011   10.454   62.298   10.903 11.71260 15.10465 
1 1 1    2   -9   20 o  111.086   8.1497  1043.65  143.392  1254.37  241.142  928.380  178.350  116.756   13.179  102.301   11.109 14.45415 17.23658 
1 1 1    2   -9   21 f   59.269   8.1640  303.111   75.131  269.246   95.159  359.158  122.420   53.941   11.416   61.419   12.906 -7.478077 17.23090 
1 1 1    2   -9   22 o   42.246   14.023  184.294  110.308   0.0000   0.0000  184.294  110.308  ?   ?    42.246   14.023 0.000000 14.02341 
1 1 1    2   -9   23 o   56.194   9.7580  296.756   84.289  318.673  112.545  268.759  127.201   55.065   13.019   48.123   14.975 6.942299 19.84309 
1 1 1    2   -8    0 o  131.469   5.5748  1382.03  116.900  1478.98  181.882  1313.79  152.592  135.513   8.4570  127.827   7.5172 7.685570 11.31498 
1 1 1    2   -8    1 o  117.841   8.0352  1118.78  150.128   0.0000   0.0000  1118.78  150.128  ?   ?   117.841   8.0352 0.000000 8.035220 
1 1 1    2   -8    2 o  179.281   6.8640  2573.91  196.281  2665.28  294.266  2500.67  263.449  181.708   10.194  176.149   9.4108 5.559158 13.87392 
1 1 1    2   -8    3 o  131.100   5.6091  1374.38  117.291  1372.25  166.320  1376.49  165.432  130.573   8.0247  130.783   7.9685 -0.2100830 11.30899 
1 1 1    2   -8    4 o  213.320   8.0598  3648.30  274.234  3797.62  417.401  3534.88  363.761  216.595   12.131  209.238   10.938 7.357056 16.33359 
1 1 1    2   -8    5 o  109.895   7.3105  971.338  127.411  1012.11  181.396  931.631  179.002  111.736   10.294  107.105   10.618 4.630577 14.78871 
1 1 1    2   -8    6 o  131.948   6.3838  1392.72  134.353  1299.89  200.753  1468.03  180.815  126.808   10.007  135.056   8.4359 -8.247650 13.08814 
1 1 1    2   -8    7 o  179.469   6.9714  2578.30  199.562  2586.01  285.335  2570.91  279.211  179.107   10.028  178.617   9.8383 0.4900360 14.04844 
1 1 1    2   -8    8 o  132.600   6.5948  1407.34  139.479  1351.11  217.198  1446.80  181.955  129.126   10.641  134.014   8.5570 -4.888168 13.65440 
1 1 1    2   -8    9 o  320.197   16.751  8418.62  852.551   0.0000   0.0000  8418.62  852.551  ?   ?   320.197   16.751 0.000000 16.75128 
1 1 1    2   -8   10 o   64.182   5.8897  332.556   59.621  368.344   93.175  307.743   77.584   67.084   8.9298   61.367   8.1262 5.717060 12.07376 
1 1 1    2   -8   11 o  166.094   7.4997  2217.23  198.685  1965.69  245.200  2698.14  339.043  155.636   9.9292  181.849   11.752 -26.21338 15.38490 
1 1 1    2   -8   12 o  126.996   7.1554  1301.54  144.350  1474.68  263.998  1227.70  172.405  133.652   12.530  122.943   8.8511 10.70945 15.34101 
1 1 1    2   -8   13 o   53.831   6.3172  236.318   53.209  179.742   71.731  305.538   79.342   46.090   10.041   60.862   8.3968 -14.77255 13.08952 
1 1 1    2   -8   14 o  139.217   12.072  1625.88  265.418  1625.88  265.418   0.0000   0.0000  139.217   12.072  ?   ?  0.000000 12.07233 
1 1 1    2   -8   15 o   97.164   6.8018  770.440  104.749  791.887  152.579  751.321  144.062   97.273   9.9753   94.865   9.6555 2.407715 13.88291 
1 1 1    2   -8   16 o  131.507   8.1408  1430.24  169.919  1765.71  319.784  1298.27  200.577  141.074   14.414  123.997   10.233 17.07711 17.67704 
1 1 1    2   -8   17 o   59.330   6.8861  292.136   63.953  312.495   91.759  272.905   89.183   60.216   9.8975   55.995   10.367 4.221542 14.33321 
1 1 1    2   -8   18 o  177.017   10.453  2685.30  293.814  2998.13  496.646  2516.87  364.427  175.808   17.963  167.161   13.791 8.646942 22.64678 
1 1 1    2   -8   19 o   82.141   7.0072  561.401   90.929  599.219  131.941  527.193  125.487   83.056   10.172   77.718   10.383 5.338547 14.53518 
1 1 1    2   -8   20 o  146.390   13.934  1988.46  321.429  1988.46  321.429   0.0000   0.0000  146.390   13.934  ?   ?  0.000000 13.93409 
1 1 1    2   -8   21 o   87.685   7.6188  648.554  105.497  782.863  169.543  563.694  134.765   93.193   11.661   79.502   10.916 13.69112 15.97285 
1 1 1    2   -8   22 o   55.838   8.8671  276.282   76.334  284.204  101.735  266.076  115.467   54.483   12.029   51.302   13.807 3.181038 18.31156 
1 1 1    2   -8   23 o   39.432   11.220  152.113   73.941  139.094   92.835  174.701  122.282   37.242   12.861   40.426   14.681 -3.184204 19.51744 
1 1 1    2   -8   24 o   32.632   12.059  110.341   83.039   98.041  107.910  128.201  130.028   31.885   13.138   34.420   14.322 -2.534307 19.43532 
1 1 1    2   -7    0 o  313.604   11.449  7966.90  572.703  7922.42  804.018  8012.72  815.961  309.867   16.325  311.535   16.479 -1.667389 23.19666 
1 1 1    2   -7    1 o  119.049   5.2079  1134.06   98.890  1109.09  134.832  1163.14  145.477  117.329   7.2401  120.098   7.6340 -2.768845 10.52129 
1 1 1    2   -7    3 o   26.635   6.1058   59.099   25.386   67.186   36.752   51.720   35.107   28.484   7.8413   25.420   7.8602 3.064283 11.10262 
1 1 1    2   -7    4 o   47.899   4.4339  184.938   33.490  184.828   47.573  185.046   47.154   47.605   6.4299   47.644   6.3641 -0.3972244E-01 9.046850 
1 1 1    2   -7    5 o   85.919   7.0372  595.564   95.594   0.0000   0.0000  595.564   95.594  ?   ?    85.919   7.0372 0.000000 7.037162 
1 1 1    2   -7    6 o   74.253   4.5189  442.126   53.265  421.521   72.136  466.831   78.987   72.301   6.3187   76.084   6.5733 -3.782585 9.117745 
1 1 1    2   -7    7 o  116.058   7.3468  1083.00  135.299  964.962  145.566  1832.37  366.770  109.379   8.4081  149.395   15.623 -40.01536 17.74187 
1 1 1    2   -7    8 o   90.782   5.4332  661.051   78.311  568.734  107.698  764.620  114.073   83.849   8.1560   97.440   7.3949 -13.59136 11.00931 
1 1 1    2   -7    9 o  151.530   7.2163  1838.82  174.414  1798.23  282.399  1863.86  221.765  148.840   11.997  152.092   9.1846 -3.251282 15.10928 
1 1 1    2   -7   10 o  113.816   7.9086  1044.08  142.681   0.0000   0.0000  1044.08  142.681  ?   ?   113.816   7.9086 0.000000 7.908632 
1 1 1    2   -7   11 o  222.562   12.009  4025.81  424.721  4089.91  618.998  3968.78  583.835  221.970   17.629  219.013   16.842 2.956711 24.38083 
1 1 1    2   -7   12 o  235.500   12.599  4533.83  471.530  5112.59  825.273  4253.31  574.547  244.702   21.358  226.380   16.015 18.32253 26.69582 
1 1 1    2   -7   13 o  179.866   10.061  2634.95  287.474  2796.52  450.764  2524.19  373.225  182.700   15.618  174.583   13.508 8.116043 20.64960 
1 1 1    2   -7   14 o  212.650   11.689  3739.91  394.932  4124.06  663.346  3528.98  491.541  216.788   19.389  204.050   15.212 12.73843 24.64401 
1 1 1    2   -7   15 o  102.850   7.0090  861.488  114.295  990.163  189.693  788.147  143.210  108.677   11.099   97.576   9.3147 11.10085 14.48971 
1 1 1    2   -7   16 o  161.316   9.4338  2163.74  241.678  2277.05  371.140  2080.32  318.448  161.043   14.608  155.395   12.966 5.648911 19.53231 
1 1 1    2   -7   17 o   65.989   10.080  373.303  102.733   0.0000   0.0000  373.303  102.733  ?   ?    65.989   10.080 0.000000 10.08032 
1 1 1    2   -7   18 o   25.344   8.9960   47.944   45.623   64.450   62.567   29.201   66.670   29.247   10.518   25.714   10.428 3.533686 14.81178 
1 1 1    2   -7   19 o   67.971   7.0426  384.846   75.245  412.162  108.532  359.564  104.413   68.854   10.190   64.025   10.595 4.828911 14.70012 
1 1 1    2   -7   20 o   73.150   7.4149  449.031   85.318  599.138  142.201  364.604  106.645   82.253   11.124   64.090   10.818 18.16280 15.51669 
1 1 1    2   -7   21 f   23.425   9.6154   21.970   57.532   42.720   76.861  -4.4679   86.760   27.960   11.247   25.366   11.139 2.593920 15.82955 
1 1 1    2   -7   22 o   50.385   9.4154  226.566   72.886  275.913  100.914  172.750  105.383   54.067   12.014   42.115   13.694 11.95208 18.21673 
1 1 1    2   -7   23 o   29.492   12.711   37.208  108.595   0.0000   0.0000   37.208  108.595  ?   ?    29.492   12.711 0.000000 12.71062 
1 1 1    2   -7   24 o   86.039   8.9817  683.908  121.442  860.093  194.244  570.848  155.604   88.266   14.285   72.006   14.053 16.25934 20.03860 
1 1 1    2   -6    0 o  477.332   17.606 18906.49  1340.47 18977.67  1907.77 18837.09  1883.89  467.566   25.679  466.190   25.431 1.376190 36.14111 
1 1 1    2   -6    1 o  282.628   12.105  6491.47  545.685  6533.62  956.415  6471.13  664.447  277.100   21.816  280.478   14.906 -3.378479 26.42179 
1 1 1    2   -6    2 o  181.926   9.6638  2679.19  279.415  4134.62  759.005  2451.02  300.519  219.965   21.926  173.630   10.907 46.33467 24.48850 
1 1 1    2   -6    3 o   90.773   5.1283  661.561   73.945  668.045   92.542  650.110  122.982   91.047   6.4134   89.411   8.7351 1.636307 10.83667 
1 1 1    2   -6    4 o   99.748   4.6574  795.820   74.099  757.789   98.526  845.342  112.428   97.001   6.4041  102.394   6.9245 -5.392944 9.431948 
1 1 1    2   -6    5 o  116.830   5.0575  1092.17   94.244  1027.91  121.861  1187.81  148.660  112.989   6.7934  121.329   7.7219 -8.340576 10.28487 
1 1 1    2   -6    6 o  255.207   10.621  5262.42  432.334  5971.87  938.798  5071.46  487.055  265.230   22.401  250.012   12.214 15.21823 25.51420 
1 1 1    2   -6    7 o  182.061   8.1405  2660.34  236.393  2577.84  382.853  2711.18  300.521  177.714   13.610  183.156   10.329 -5.441879 17.08570 
1 1 1    2   -6    8 o  178.192   9.7629  2559.16  276.424  2355.91  318.512  3179.42  556.403  170.531   11.782  196.378   17.963 -25.84654 21.48193 
1 1 1    2   -6    9 o  143.854   8.3475  1664.43  190.711  1658.40  268.232  1670.60  271.205  142.979   11.869  143.490   11.959 -0.5104370 16.84888 
1 1 1    2   -6   10 o  196.785   10.737  3125.89  335.738  3150.15  481.880  3103.00  468.034  196.281   15.519  194.903   15.175 1.378006 21.70498 
1 1 1    2   -6   11 o  301.490   23.269  7663.60  1110.33   0.0000   0.0000  7663.60  1110.33  ?   ?   301.490   23.269 0.000000 23.26947 
1 1 1    2   -6   12 o   57.955   6.7524  272.901   61.249  267.621   85.944  278.351   87.311   56.817   9.8400   57.981   9.7896 -1.164082 13.88028 
1 1 1    2   -6   13 o  111.214   7.3512  998.757  129.666  1218.60  232.839  899.927  156.115  121.684   12.159  105.116   9.4108 16.56768 15.37571 
1 1 1    2   -6   14 o   35.414   8.7702  105.563   49.279  159.093   74.220   63.361   65.901   43.313   10.785   30.101   10.798 13.21193 15.26154 
1 1 1    2   -6   15 o  261.633   22.149  6265.34  915.614  6265.34  915.614   0.0000   0.0000  261.633   22.149  ?   ?  0.000000 22.14878 
1 1 1    2   -6   16 o   38.684   7.9591  126.516   47.470  146.330   67.955  107.633   66.340   41.200   10.353   35.696   10.760 5.503750 14.93227 
1 1 1    2   -6   17 o   69.821   6.5854  400.460   72.473  421.267  103.951  380.782  101.092   70.575   9.4737   66.931   9.7563 3.644066 13.59913 
1 1 1    2   -6   18 o   95.675   7.0542  755.055  106.890  837.330  167.886  698.968  138.615   98.640   10.850   90.693   9.7345 7.946205 14.57690 
1 1 1    2   -6   19 f   35.288   9.4386  108.764   54.160  123.161   73.461   91.619   80.165   37.408   11.333   33.737   11.930 3.670258 16.45523 
1 1 1    2   -6   20 o   62.243   7.6164  326.404   74.037  446.061  118.247  249.248   94.953   71.200   10.747   52.462   11.651 18.73888 15.85028 
1 1 1    2   -6   21 o   92.705   10.807  755.955  156.798  755.955  156.798   0.0000   0.0000   92.705   10.807  ?   ?  0.000000 10.80680 
1 1 1    2   -6   22 o   70.366   8.0712  423.509   88.948  522.234  134.556  346.882  118.544   75.797   11.490   60.738   12.647 15.05896 17.08731 
1 1 1    2   -6   23 o   30.565   12.794   53.776  104.634   0.0000   0.0000   53.776  104.634  ?   ?    30.565   12.794 0.000000 12.79394 
1 1 1    2   -6   24 o   67.785   12.906  474.433  134.437  474.433  134.437   0.0000   0.0000   67.785   12.906  ?   ?  0.000000 12.90561 
1 1 1    2   -5    0 o  126.327   5.3131  1276.15  107.056  1254.12  147.082  1300.97  156.122  124.856   7.4189  127.127   7.7362 -2.271484 10.71867 
1 1 1    2   -5    1 o   89.116   4.3834  634.513   62.307  643.916   90.361  625.991   86.029   89.460   6.3743   88.226   6.1519 1.233833 8.858768 
1 1 1    2   -5    2 o  184.047   7.0081  2714.42  205.730  2714.75  291.021  2714.09  290.871  183.343   9.9893  183.321   9.9853 0.2148438E-01 14.12419 
1 1 1    2   -5    3 o   70.704   4.1290  400.758   46.362  381.156   62.973  423.955   68.507   68.768   5.7952   72.530   5.9749 -3.761543 8.323697 
1 1 1    2   -5    4 o   81.767   6.1489  538.672   79.607  499.634  107.430  586.213  118.554   78.310   8.7505   84.873   8.8894 -6.563538 12.47364 
1 1 1    2   -5    5 o   39.196   5.4102  125.298   32.922  171.368   57.189  102.464   40.262   45.476   8.1854   35.062   7.4302 10.41383 11.05476 
1 1 1    2   -5    6 o  156.687   7.2144  1971.57  180.300  2095.76  341.978  1923.76  212.187  159.624   13.560  154.306   8.6562 5.318497 16.08742 
1 1 1    2   -5    7 o  138.338   8.0849  1543.26  177.619  1499.88  239.155  1596.62  265.248  135.699   11.148  139.805   12.012 -4.105942 16.38757 
1 1 1    2   -5    8 o  294.649   15.542  7102.38  727.849  7356.31  1103.38  6906.75  968.440  295.114   23.639  287.429   21.275 7.685089 31.80296 
1 1 1    2   -5    9 f  211.741   16.432  3671.25  550.617  3671.25  550.617   0.0000   0.0000  211.741   16.432  ?   ?  0.000000 16.43208 
1 1 1    2   -5   10 o  405.347   20.859 13558.41  1344.04 15876.76  2549.01 12665.64  1581.80  422.696   38.221  388.405   25.678 34.29031 46.04540 
1 1 1    2   -5   11 o  129.565   7.8275  1350.55  161.003  1366.56  231.963  1335.66  223.649  129.724   11.324  128.297   11.037 1.427307 15.81274 
1 1 1    2   -5   12 o  119.498   10.769  1161.69  203.055   0.0000   0.0000  1161.69  203.055  ?   ?   119.498   10.769 0.000000 10.76903 
1 1 1    2   -5   13 o   92.737   6.8989  693.999  101.316  733.761  151.379  661.735  136.359   94.740   10.177   90.034   9.6455 4.706528 14.02178 
1 1 1    2   -5   14 o  133.562   8.0951  1444.26  171.638  1819.36  332.525  1308.02  200.398  147.779   14.286  126.575   10.008 21.20355 17.44219 
1 1 1    2   -5   15 o   71.469   6.5761  415.202   74.123  465.978  114.220  378.262   97.423   74.942   9.7894   67.542   9.2891 7.400330 13.49513 
1 1 1    2   -5   16 o  149.762   8.7879  1843.13  209.001  2225.02  390.766  1690.11  247.355  159.823   15.525  142.210   10.990 17.61235 19.02112 
1 1 1    2   -5   17 o  143.395   8.6412  1701.86  196.717  1999.84  351.278  1565.73  237.440  150.382   14.838  135.965   11.044 14.41652 18.49733 
1 1 1    2   -5   18 o   71.597   9.9931  438.338  111.008   0.0000   0.0000  438.338  111.008  ?   ?    71.597   9.9931 0.000000 9.993051 
1 1 1    2   -5   19 o  108.095   7.5714  969.360  129.718  1204.78  233.412  864.157  156.032  116.649   12.753  100.703   9.8399 15.94567 16.10773 
1 1 1    2   -5   20 o   95.469   7.3742  759.065  111.421  883.668  180.050  681.733  141.843  100.185   11.474   88.760   10.205 11.42535 15.35559 
1 1 1    2   -5   21 o   50.778   9.2595  224.809   72.232  307.129  106.810  155.434   98.053   58.120   11.922   41.219   13.190 16.90115 17.77967 
1 1 1    2   -5   22 o   30.548   10.711   76.801   64.511  120.966   86.936   22.681   96.237   36.828   12.452   28.352   12.086 8.475752 17.35297 
1 1 1    2   -5   23 f   43.293   10.969  176.781   75.839  198.846  101.270  148.606  114.437   44.606   13.260   39.151   14.205 5.454720 19.43217 
1 1 1    2   -5   24 o   28.422   11.252   61.992   75.711   77.766   98.645   39.379  118.107   31.247   12.681   29.813   13.047 1.433620 18.19398 
1 1 1    2   -4    0 o  218.917   8.0939  3840.07  282.620  3895.28  413.303  3791.57  387.329  219.587   11.844  216.775   11.241 2.812592 16.32913 
1 1 1    2   -4    1 o  375.021   19.616 11555.52  1169.30 11787.66  1721.78 11356.80  1593.01  372.238   29.235  366.700   27.435 5.538147 40.09142 
1 1 1    2   -4    2 o   76.984   4.6585  475.141   56.933  413.137   83.663  528.617   77.697   71.444   7.4514   81.080   6.0515 -9.636177 9.599198 
1 1 1    2   -4    3 o  163.285   6.3395  2133.18  165.107  2044.57  215.938  2257.90  256.177  159.427   8.5227  167.366   9.6371 -7.939346 12.86505 
1 1 1    2   -4    4 o  258.860   10.762  5400.60  444.348  5959.68  920.211  5230.60  507.428  266.849   21.811  254.285   12.511 12.56372 25.14408 
1 1 1    2   -4    5 o   74.450   8.3332  450.858   97.259   0.0000   0.0000  450.858   97.259  ?   ?    74.450   8.3332 0.000000 8.333225 
1 1 1    2   -4    6 o  238.656   12.800  4651.63  485.461  4697.18  699.810  4609.38  674.008  236.732   18.685  234.824   18.136 1.907272 26.03933 
1 1 1    2   -4    7 o  154.128   8.7756  1919.84  214.844  2126.66  357.679  1803.10  268.723  160.629   14.103  148.671   11.419 11.95828 18.14682 
1 1 1    2   -4    8 o  364.927   19.353 11098.69  1122.47 11714.49  1766.97 10682.06  1453.40  363.337   30.779  351.907   26.079 11.42981 40.34183 
1 1 1    2   -4    9 o  321.758   16.596  8474.04  848.832  9999.19  1621.73  7898.54  996.188  339.876   30.231  308.623   20.351 31.25320 36.44269 
1 1 1    2   -4   10 o  223.315   11.613  4026.98  412.236  5345.09  928.028  3702.95  460.123  252.980   23.259  213.628   13.574 39.35239 26.93059 
1 1 1    2   -4   11 o  165.323   9.2710  2201.02  243.484  2581.09  442.150  2035.61  291.697  177.534   15.779  158.524   11.617 19.01027 19.59415 
1 1 1    2   -4   12 f  149.719   12.429  1825.87  294.122   0.0000   0.0000  1825.87  294.122  ?   ?   149.719   12.429 0.000000 12.42882 
1 1 1    2   -4   13 o  186.962   10.335  2831.99  307.013  3152.59  519.521  2659.95  380.576  194.835   16.884  180.238   13.333 14.59653 21.51385 
1 1 1    2   -4   14 o   39.799   8.7699  132.782   54.170  182.424   80.763   92.188   73.034   46.464   11.058   34.438   11.410 12.02635 15.88871 
1 1 1    2   -4   15 o  109.978   7.2988  980.525  127.306  1153.56  218.664  891.797  156.579  117.872   11.789  104.260   9.5206 13.61195 15.15301 
1 1 1    2   -4   16 o  181.898   15.229  2852.61  437.785  2852.61  437.785   0.0000   0.0000  181.898   15.229  ?   ?  0.000000 15.22936 
1 1 1    2   -4   17 o  129.694   8.0751  1384.21  166.217  1662.47  300.615  1261.69  199.485  138.253   13.817  122.619   10.295 15.63306 17.23097 
1 1 1    2   -4   18 o   80.523   9.8613  550.687  124.008   0.0000   0.0000  550.687  124.008  ?   ?    80.523   9.8613 0.000000 9.861319 
1 1 1    2   -4   19 o   69.372   6.9892  398.742   76.282  459.881  115.440  351.354  101.633   73.118   10.174   63.677   10.363 9.440586 14.52253 
1 1 1    2   -4   20 o   72.001   7.2584  432.350   82.220  556.296  134.517  358.426  103.884   79.776   10.853   63.964   10.550 15.81252 15.13602 
1 1 1    2   -4   21 o   84.535   7.5881  598.903  101.225  771.807  171.845  507.032  125.263   93.038   11.849   76.006   10.623 17.03224 15.91365 
1 1 1    2   -4   22 o   73.142   7.9093  453.409   90.803  522.966  135.080  396.065  122.649   76.314   11.451   65.805   12.132 10.50934 16.68262 
1 1 1    2   -4   23 o   49.931   13.145  246.565  106.126  246.565  106.126   0.0000   0.0000   49.931   13.145  ?   ?  0.000000 13.14519 
1 1 1    2   -4   24 o   53.063   10.617  267.677   86.722  335.339  123.001  200.797  122.289   56.496   13.774   42.743   14.761 13.75239 20.18919 
1 1 1    2   -3    0 o  102.023   4.5443  831.176   73.948  842.276  106.720  820.924  102.560  102.421   6.5673  101.127   6.3912 1.293404 9.163898 
1 1 1    2   -3    1 o  471.264   17.003 18034.04  1278.07 18230.28  1853.83 17856.27  1764.42  468.477   24.899  464.360   23.903 4.117554 34.51532 
1 1 1    2   -3    2 o  463.487   19.439 17544.73  1437.07 17177.46  2368.41 17758.74  1807.92  447.456   33.426  462.474   24.597 -15.01807 41.50110 
1 1 1    2   -3    3 o  324.490   24.649  8787.90  1266.20  8787.90  1266.20   0.0000   0.0000  324.490   24.649  ?   ?  0.000000 24.64853 
1 1 1    2   -3    4 o  203.069   10.956  3327.92  353.536  3470.45  539.837  3220.88  467.814  205.852   16.582  198.784   14.862 7.067902 22.26764 
1 1 1    2   -3    5 o  128.647   7.6560  1331.48  156.387  1275.51  205.324  1408.83  241.347  125.446   10.354  131.619   11.615 -6.173477 15.56042 
1 1 1    2   -3    6 o  159.494   12.976  2081.13  327.243   0.0000   0.0000  2081.13  327.243  ?   ?   159.494   12.976 0.000000 12.97598 
1 1 1    2   -3    7 o  125.169   7.6038  1263.80  151.089  1303.15  223.700  1230.79  204.883  126.283   11.223  122.873   10.557 3.410316 15.40759 
1 1 1    2   -3    8 f   61.000   6.0376  300.965   57.973  361.028   92.783  262.499   74.251   66.366   8.9970   56.510   8.5011 9.856609 12.37803 
1 1 1    2   -3    9 o  419.183   21.898 14685.80  1459.05 16925.45  2692.77 13754.98  1735.96  428.435   39.862  400.588   27.332 27.84714 48.33251 
1 1 1    2   -3   10 o  171.330   13.704  2388.42  371.375  2388.42  371.375   0.0000   0.0000  171.330   13.704  ?   ?  0.000000 13.70446 
1 1 1    2   -3   11 o  213.918   11.299  3694.16  384.160  4648.40  794.491  3402.98  438.876  236.607   21.280  204.750   13.515 31.85770 25.20842 
1 1 1    2   -3   12 o  419.263   21.862 14654.23  1456.95 16754.73  2652.65 13746.85  1743.46  428.626   39.236  401.118   27.415 27.50797 47.86443 
1 1 1    2   -3   13 o  218.204   11.694  3866.55  405.518  4553.29  756.792  3589.95  480.289  232.628   20.609  209.229   14.481 23.39871 25.18818 
1 1 1    2   -3   14 o   77.559   6.8309  486.778   83.641  529.713  125.350  452.321  112.296   80.302   10.003   74.176   9.7258 6.126350 13.95209 
1 1 1    2   -3   15 o  147.633   8.6449  1771.83  202.681  2107.15  370.227  1628.32  242.198  158.254   14.841  140.727   10.875 17.52693 18.39828 
1 1 1    2   -3   16 o   42.581   10.446  155.191   70.409  155.191   70.409   0.0000   0.0000   42.581   10.446  ?   ?  0.000000 10.44577 
1 1 1    2   -3   17 o   58.298   6.8636  279.923   62.600  340.135   95.680  234.859   82.774   63.408   9.7745   52.313   10.287 11.09460 14.19006 
1 1 1    2   -3   18 f  138.124   12.590  1656.78  274.323   0.0000   0.0000  1656.78  274.323  ?   ?   138.124   12.590 0.000000 12.58991 
1 1 1    2   -3   19 o   81.677   7.0155  551.147   90.508  667.425  149.040  483.213  113.920   87.949   10.855   75.253   9.7180 12.69601 14.56934 
1 1 1    2   -3   20 o   29.199   9.7835   69.712   53.665   58.963   74.772   81.132   77.069   29.650   11.336   32.288   11.666 -2.638391 16.26666 
1 1 1    2   -3   21 o   39.613   10.307  139.870   65.748  205.593   95.605   80.896   90.564   47.235   12.496   33.093   12.518 14.14286 17.68785 
1 1 1    2   -3   22 o   36.805   11.011  121.498   69.660  167.060   97.016   73.010  100.083   42.395   13.059   32.889   12.963 9.506016 18.40072 
1 1 1    2   -3   23 o   23.464   10.117   8.4785   68.854   0.8942   90.897   18.690  105.470   25.758   11.354   28.520   12.408 -2.761459 16.81891 
1 1 1    2   -3   24 o   23.070   10.263  -3.8857   75.948   48.549  101.213 -71.4576  114.897   29.423   12.463   24.210   11.420 5.213142 16.90419 
1 1 1    2   -2    0 o  288.049   10.496  6662.63  482.224  6828.32  718.196  6526.62  650.723  290.020   15.583  283.884   14.418 6.135559 21.22995 
1 1 1    2   -2    1 o  213.293   11.344  3667.46  384.552  3476.95  483.461  3995.61  634.507  206.895   14.747  220.863   18.173 -13.96782 23.40321 
1 1 1    2   -2    2 o  297.361   15.557  7177.38  735.308  7059.59  1003.34  7314.04  1080.74  292.525   21.658  297.162   22.980 -4.636475 31.57747 
1 1 1    2   -2    3 o  349.036   18.194  9942.77  1009.40  9787.82  1379.86 10121.13  1480.44  342.612   25.432  347.525   26.918 -4.913269 37.03159 
1 1 1    2   -2    4 o  281.500   14.790  6431.14  661.734  6505.98  958.148  6362.90  915.009  280.430   21.587  277.664   20.812 2.766235 29.98552 
1 1 1    2   -2    5 o  148.124   8.5010  1765.62  200.004  1819.36  296.948  1721.00  270.585  149.590   12.562  145.640   11.748 3.950287 17.19924 
1 1 1    2   -2    6 o   24.857   9.2919   37.355   49.585   0.0000   0.0000   37.355   49.585  ?   ?    24.857   9.2919 0.000000 9.291861 
1 1 1    2   -2    7 o  219.878   11.875  3936.28  414.928  4174.46  653.380  3775.30  537.144  223.258   18.515  213.610   15.879 9.648209 24.39163 
1 1 1    2   -2    8 o  189.083   10.285  2898.16  309.012  3471.26  587.191  2678.64  363.404  203.599   18.276  180.999   12.668 22.59967 22.23707 
1 1 1    2   -2    9 o   99.386   6.6404  794.699  104.660  886.107  168.844  737.664  133.373  104.373   10.275   95.401   8.8664 8.972221 13.57195 
1 1 1    2   -2   10 f   24.486   9.1550   36.013   48.139   36.013   48.139   0.0000   0.0000   24.486   9.1550  ?   ?  0.000000 9.154979 
1 1 1    2   -2   11 o   68.368   6.4906  377.246   69.930  518.007  125.454  313.796   84.229   79.678   10.098   61.951   8.7690 17.72689 13.37407 
1 1 1    2   -2   12 o  178.633   9.8072  2573.60  278.362  3163.97  545.416  2365.66  323.693  195.823   17.652  170.771   11.959 25.05228 21.32160 
1 1 1    2   -2   13 o  179.663   9.9180  2609.78  283.115  3258.27  565.920  2393.30  326.973  197.838   18.136  171.471   12.031 26.36754 21.76384 
1 1 1    2   -2   14 o   40.197   8.7030  135.230   54.182  135.030   76.184  135.436   77.075   40.228   11.369   40.303   11.451 -0.7491302E-01 16.13659 
1 1 1    2   -2   15 o  259.119   13.552  5573.61  558.146  7495.33  1297.17  5136.98  618.311  281.589   29.311  247.025   15.775 34.56332 33.28623 
1 1 1    2   -2   16 o  181.822   15.151  2834.73  435.385  2834.73  435.385   0.0000   0.0000  181.822   15.151  ?   ?  0.000000 15.15066 
1 1 1    2   -2   17 o   93.022   6.9139  707.251  101.850  814.568  165.172  641.411  129.374   98.281   10.710   87.661   9.3995 10.62046 14.24968 
1 1 1    2   -2   18 o   34.956   9.0092  105.240   50.548  156.816   73.856   59.792   69.329   42.293   10.885   29.501   10.995 12.79222 15.47158 
1 1 1    2   -2   19 o   44.865   8.4465  172.013   58.226  190.879   82.267  153.077   82.421   46.389   11.237   41.520   11.857 4.868496 16.33618 
1 1 1    2   -2   20 o  120.699   8.1390  1217.90  155.775  1553.53  293.356  1086.09  183.834  130.445   14.336  112.356   10.375 18.08865 17.69633 
1 1 1    2   -2   21 o   39.287   10.206  137.221   64.531  154.784   87.948  116.739   94.978   41.283   12.377   37.056   12.996 4.226986 17.94678 
1 1 1    2   -2   22 o   26.462   11.303   14.389   84.472   14.389   84.472   0.0000   0.0000   26.462   11.303  ?   ?  0.000000 11.30324 
1 1 1    2   -2   23 o   48.480   10.884  218.424   82.099  228.599  109.933  205.593  123.451   47.821   13.706   44.888   14.832 2.932987 20.19541 
1 1 1    2   -2   24 o   41.298   12.101  171.205   84.847  158.930  112.043  187.708  129.916   39.102   14.074   41.478   15.122 -2.376213 20.65803 
1 1 1    2   -1    0 o  208.385   16.011  3537.92  528.093   0.0000   0.0000  3537.92  528.093  ?   ?   208.385   16.011 0.000000 16.01073 
1 1 1    2   -1    1 o  574.441   30.587 27911.61  2792.41 28160.31  4024.30 27680.68  3877.90  558.055   45.610  555.310   44.146 2.744263 63.47562 
1 1 1    2   -1    2 o  360.332   18.782 10608.93  1075.75 10421.92  1464.04 10828.39  1585.93  353.196   26.174  358.944   27.920 -5.747375 38.27056 
1 1 1    2   -1    3 o  197.979   10.674  3157.05  335.811  3389.16  538.686  3009.51  429.475  203.729   16.725  192.576   14.080 11.15244 21.86231 
1 1 1    2   -1    4 o   78.242   6.0759  492.326   75.231  667.588  140.876  422.405   88.981   90.674   9.9016   72.211   7.8521 18.46291 12.63714 
1 1 1    2   -1    5 o  181.887   9.9882  2666.29  288.664  2886.76  467.764  2530.69  366.848  187.863   15.756  176.512   13.124 11.35031 20.50587 
1 1 1    2   -1    6 o   68.030   6.1819  373.493   66.348  336.558   86.796  425.413  102.907   64.152   8.7075   72.182   9.1431 -8.029655 12.62604 
1 1 1    2   -1    7 o   35.488   7.8357  105.139   43.167   82.188   60.156  129.502   61.979   32.252   10.333   39.299   9.8943 -7.046177 14.30601 
1 1 1    2   -1    8 o   94.545   6.5826  720.222   98.646  786.359  154.294  674.498  128.292   98.188   9.9912   91.077   8.9468 7.110916 13.41153 
1 1 1    2   -1    9 o  134.220   7.9180  1450.59  168.760  1643.77  287.161  1348.67  208.581  141.863   12.830  128.984   10.222 12.87827 16.40402 
1 1 1    2   -1   10 o  145.074   12.036  1707.99  275.985  1707.99  275.985   0.0000   0.0000  145.074   12.036  ?   ?  0.000000 12.03567 
1 1 1    2   -1   11 o  292.608   15.091  6957.64  701.927  8316.40  1365.23  6469.39  818.380  313.439   27.589  280.868   18.369 32.57092 33.14458 
1 1 1    2   -1   12 o   73.753   6.5163  438.763   75.868  468.499  112.288  413.788  102.910   75.771   9.4998   71.178   9.2857 4.593025 13.28422 
1 1 1    2   -1   13 o  248.866   13.049  5044.72  516.157  6210.88  1041.94  4665.47  594.188  269.420   24.515  238.174   15.729 31.24522 29.12694 
1 1 1    2   -1   14 o  263.848   13.984  5726.91  586.388  6675.07  1087.86  5338.59  696.186  276.038   24.979  252.629   17.383 23.40875 30.43192 
1 1 1    2   -1   15 o  254.001   13.670  5362.99  551.768  6192.99  1007.03  5006.91  659.590  261.895   24.388  242.597   17.157 19.29816 29.81780 
1 1 1    2   -1   16 o   77.801   9.2951  501.910  113.063  501.910  113.063   0.0000   0.0000   77.801   9.2951  ?   ?  0.000000 9.295120 
1 1 1    2   -1   17 o  108.888   7.3955  971.063  127.683  1138.93  216.258  881.229  158.200  115.673   11.891  102.702   9.7754 12.97122 15.39293 
1 1 1    2   -1   18 o   62.318   7.3973  322.440   72.092  467.279  121.694  244.126   89.484   73.811   10.644   52.871   10.971 20.94061 15.28584 
1 1 1    2   -1   19 o   49.660   8.2470  209.150   63.032  261.442   89.835  158.442   88.463   54.690   10.682   42.188   12.354 12.50238 16.33184 
1 1 1    2   -1   20 o  145.240   9.0823  1780.00  209.343  2209.58  396.965  1614.50  246.390  152.721   16.562  136.126   11.454 16.59488 20.13671 
1 1 1    2   -1   21 o   67.727   8.4639  389.607   89.436  488.009  132.589  307.455  121.147   74.084   11.601   57.494   13.450 16.59016 17.76203 
1 1 1    2   -1   22 o   26.174   10.550   35.265   67.787   37.314   86.304   31.965  109.522   28.509   11.748   30.529   12.950 -2.019230 17.48515 
1 1 1    2   -1   23 o   42.305   11.767  170.542   82.286  162.507  107.293  182.018  128.226   40.775   13.833   42.582   15.085 -1.807095 20.46717 
1 1 1    2   -1   24 o   40.316   15.059  176.734  130.195   0.0000   0.0000  176.734  130.195  ?   ?    40.316   15.059 0.000000 15.05932 
1 1 1    2    0    0 o  266.090   13.979  5730.11  591.238  5636.13  807.785  5838.55  867.700  262.117   19.460  266.371   20.582 -4.254791 28.32549 
1 1 1    2    0    1 o  194.256   10.502  3038.64  324.195  2987.56  443.414  3097.31  475.196  191.752   14.608  195.065   15.398 -3.312759 21.22484 
1 1 1    2    0    2 o   80.845   5.8059  525.017   74.368  497.683   99.184  560.117  112.396   78.433   8.0419   83.177   8.5958 -4.744011 11.77114 
1 1 1    2    0    3 o  264.907   13.947  5679.13  587.214  5730.43  845.131  5631.25  816.500  264.016   20.223  261.912   19.689 2.103851 28.22446 
1 1 1    2    0    4 o  114.853   7.1323  1059.55  130.014  1113.73  197.073  1017.80  173.003  117.266   10.653  112.203   9.7642 5.063255 14.45043 
1 1 1    2    0    5 o  188.802   10.336  2874.62  310.079  3003.01  474.077  2778.64  409.922  191.643   15.646  184.755   14.015 6.888184 21.00484 
1 1 1    2    0    6 o  150.132   12.442  1837.25  295.246   0.0000   0.0000  1837.25  295.246  ?   ?   150.132   12.442 0.000000 12.44162 
1 1 1    2    0    7 o  123.321   7.6105  1226.33  148.967  1478.74  270.250  1116.17  178.541  134.214   12.778  117.232   9.6334 16.98154 16.00284 
1 1 1    2    0    8 o  195.755   10.719  3108.16  333.397  3255.83  512.428  2999.76  439.025  198.205   16.355  190.969   14.522 7.235718 21.87167 
1 1 1    2    0    9 o  152.215   8.7020  1866.82  210.396  1980.33  327.252  1786.85  274.692  155.757   13.300  148.292   11.709 7.464905 17.71956 
1 1 1    2    0   10 o  125.186   10.896  1269.81  215.393  1269.81  215.393   0.0000   0.0000  125.186   10.896  ?   ?  0.000000 10.89589 
1 1 1    2    0   11 o   72.304   6.6512  421.771   75.846  434.030  109.269  410.373  105.362   72.908   9.6320   70.872   9.5650 2.036713 13.57442 
1 1 1    2    0   12 o  285.570   15.026  6651.26  682.019  7235.19  1129.03  6315.75  855.813  292.705   24.405  276.140   19.557 16.56494 31.27445 
1 1 1    2    0   13 o  319.497   16.801  8422.91  853.190  9454.52  1494.92  7924.56  1039.03  328.222   28.848  306.730   21.371 21.49142 35.90164 
1 1 1    2    0   14 o  170.307   9.6668  2353.51  261.511  2651.82  446.157  2197.38  322.769  178.322   15.851  163.612   12.462 14.70976 20.16362 
1 1 1    2    0   15 f  220.061   12.012  3997.42  420.014  4623.20  760.984  3723.27  503.682  228.975   21.073  210.297   15.117 18.67799 25.93421 
1 1 1    2    0   16 o   73.742   9.4006  452.402  108.054  452.402  108.054   0.0000   0.0000   73.742   9.4006  ?   ?  0.000000 9.400570 
1 1 1    2    0   17 o   54.500   7.5905  246.965   64.192  310.137   93.604  190.879   88.199   60.361   10.078   46.676   11.831 13.68456 15.54152 
1 1 1    2    0   18 o  117.163   11.638  1180.39  214.614   0.0000   0.0000  1180.39  214.614  ?   ?   117.163   11.638 0.000000 11.63818 
1 1 1    2    0   19 o   87.236   7.4948  630.799  103.272  727.014  158.327  559.548  136.247   91.775   11.037   80.463   10.896 11.31211 15.50974 
1 1 1    2    0   20 o   99.393   7.8746  824.729  123.817  1028.37  208.583  713.926  153.858  107.730   12.363   90.641   10.858 17.08941 16.45412 
1 1 1    2    0   21 o   65.460   11.708  382.977  117.755  382.977  117.755   0.0000   0.0000   65.460   11.708  ?   ?  0.000000 11.70796 
1 1 1    2    0   22 o   38.629   11.701  136.069   78.307  153.890   99.235  106.658  127.484   40.766   13.290   37.317   14.655 3.448490 19.78369 
1 1 1    2    0   23 o   38.029   15.255  123.730  140.999   0.0000   0.0000  123.730  140.999  ?   ?    38.029   15.255 0.000000 15.25544 
1 1 1    2    1    0 o  335.383   17.498  9163.16  932.804  9048.04  1283.76  9291.93  1357.71  329.935   24.570  333.742   25.703 -3.806824 35.55771 
1 1 1    2    1    1 o  260.673   13.730  5496.68  568.833  5501.99  806.409  5491.42  802.508  258.895   19.676  258.675   19.596 0.2196960 27.76914 
1 1 1    2    1    2 o  169.973   9.3483  2323.37  252.469  2701.41  455.683  2155.92  303.271  181.984   15.857  163.318   11.720 18.66560 19.71822 
1 1 1    2    1    3 o  126.285   10.795  1290.14  215.350  1290.14  215.350   0.0000   0.0000  126.285   10.795  ?   ?  0.000000 10.79495 
1 1 1    2    1    4 o  194.411   10.571  3046.29  326.569  3209.50  507.111  2930.66  426.864  198.200   16.182  189.870   14.198 8.329666 21.52771 
1 1 1    2    1    5 o  131.413   7.8646  1389.27  164.090  1537.27  268.967  1301.52  207.095  137.418   12.405  126.774   10.332 10.64346 16.14390 
1 1 1    2    1    6 o  168.081   13.619  2313.63  361.965   0.0000   0.0000  2313.63  361.965  ?   ?   168.081   13.619 0.000000 13.61853 
1 1 1    2    1    7 o   28.514   8.5205   66.171   41.732   64.848   58.526   67.539   59.523   29.670   10.213   30.136   10.303 -0.4651794 14.50711 
1 1 1    2    1    8 o  178.009   9.9115  2562.85  280.298  2504.67  378.964  2633.12  416.492  174.867   13.696  178.961   14.721 -4.093475 20.10754 
1 1 1    2    1    9 o   99.283   6.7547  792.744  106.331  833.266  157.905  759.125  143.827  101.329   9.8964   96.751   9.4403 4.577667 13.67690 
1 1 1    2    1   10 o   98.688   6.8590  782.985  107.297  809.040  155.611  759.369  148.146   99.903   9.8957   96.785   9.7283 3.117500 13.87675 
1 1 1    2    1   11 o  154.402   8.9420  1918.90  219.276  1906.35  304.845  1932.36  315.643  153.206   12.586  154.171   12.956 -0.9655151 18.06295 
1 1 1    2    1   12 o  183.775   14.826  2765.63  430.899   0.0000   0.0000  2765.63  430.899  ?   ?   183.775   14.826 0.000000 14.82639 
1 1 1    2    1   13 o  285.905   15.291  6723.37  694.783  6850.66  1018.25  6612.47  950.395  283.517   22.708  279.454   21.487 4.063354 31.26188 
1 1 1    2    1   14 o  131.255   8.1570  1394.26  169.925  1375.50  231.554  1416.15  250.140  129.497   11.324  131.159   12.093 -1.662170 16.56758 
1 1 1    2    1   15 o  129.535   8.1527  1365.12  167.585  1464.92  256.664  1290.95  221.260  132.594   12.275  124.851   11.231 7.743576 16.63779 
1 1 1    2    1   16 o   48.641   8.0101  197.519   59.981  215.105   77.865  171.856   94.065   50.254   10.065   44.579   12.645 5.675064 16.16188 
1 1 1    2    1   17 o   32.332   9.8526   87.797   55.401   69.523   66.999  127.307   98.516   30.561   10.896   39.241   13.255 -8.679132 17.15869 
1 1 1    2    1   18 o   98.871   11.548  843.021  178.686   0.0000   0.0000  843.021  178.686  ?   ?    98.871   11.548 0.000000 11.54825 
1 1 1    2    1   19 o   92.510   7.6741  710.684  112.214  675.961  141.791  768.881  183.567   88.896   10.184   93.239   12.672 -4.342575 16.25653 
1 1 1    2    1   20 o   90.225   10.738  707.016  151.503  707.016  151.503   0.0000   0.0000   90.225   10.738  ?   ?  0.000000 10.73848 
1 1 1    2    1   21 o   87.896   11.185  678.563  153.251  678.563  153.251   0.0000   0.0000   87.896   11.185  ?   ?  0.000000 11.18454 
1 1 1    2    1   22 o  112.468   9.3576  1096.41  166.341  1412.08  280.905  925.941  206.425  120.833   14.890   99.372   13.362 21.46116 20.00648 
1 1 1    2    1   23 o   48.665   17.284  267.458  168.432   0.0000   0.0000  267.458  168.432  ?   ?    48.665   17.284 0.000000 17.28388 
1 1 1    2    1   24 o   71.600   10.485  489.547  116.190  833.266  212.385  342.736  138.803   84.780   16.298   54.184   15.357 30.59635 22.39360 
1 1 1    2    2    0 o  436.245   22.797 15700.08  1580.78 15332.09  2119.60 16161.29  2372.90  424.745   31.511  433.419   34.613 -8.673920 46.80856 
1 1 1    2    2    1 o  135.920   7.9406  1484.04  171.400  1428.34  226.671  1558.41  261.927  132.926   10.784  138.681   11.958 -5.754471 16.10252 
1 1 1    2    2    2 o  163.697   13.115  2172.99  339.553  2172.99  339.553   0.0000   0.0000  163.697   13.115  ?   ?  0.000000 13.11480 
1 1 1    2    2    3 o  235.904   12.567  4497.47  471.146  4523.21  673.492  4472.81  659.337  234.931   18.113  233.711   17.822 1.220367 25.41047 
1 1 1    2    2    4 o  190.391   10.374  2923.50  313.849  3302.98  545.328  2735.55  383.779  200.525   17.217  183.511   13.200 17.01328 21.69454 
1 1 1    2    2    5 o  108.063   10.142  948.703  172.773   0.0000   0.0000  948.703  172.773  ?   ?   108.063   10.142 0.000000 10.14244 
1 1 1    2    2    6 o  121.918   7.6212  1198.47  147.460  1173.89  201.628  1226.73  216.217  120.037   10.641  122.598   11.180 -2.561241 15.43471 
1 1 1    2    2    7 o  115.931   7.4403  1083.57  136.855  1051.13  184.265  1123.49  204.380  113.616   10.279  117.308   11.053 -3.692039 15.09445 
1 1 1    2    2    8 o   91.188   6.7512  669.718   97.496  663.036  132.577  677.587  143.875   90.325   9.3370   91.187   10.059 -0.8617020 13.72484 
1 1 1    2    2    9 o   88.568   9.3580  636.534  130.197  636.534  130.197   0.0000   0.0000   88.568   9.3580  ?   ?  0.000000 9.358008 
1 1 1    2    2   10 o  117.585   7.7085  1111.85  143.773  1050.32  183.217  1210.47  231.947  113.908   10.192  122.009   12.077 -8.100853 15.80308 
1 1 1    2    2   11 o  239.907   12.759  4662.99  486.490  4378.51  592.104  5254.04  853.459  231.363   16.146  251.209   21.507 -19.84612 26.89366 
1 1 1    2    2   12 o   64.344   14.075  349.484  140.431   0.0000   0.0000  349.484  140.431  ?   ?    64.344   14.075 0.000000 14.07486 
1 1 1    2    2   13 o  157.429   9.1706  2005.55  229.279  1838.06  266.032  2489.23  452.081  150.154   11.188  172.771   16.610 -22.61786 20.02646 
1 1 1    2    2   14 o  120.002   7.8677  1166.68  149.759  1069.02  177.666  1406.39  278.347  114.337   9.8379  129.896   13.638 -15.55848 16.81619 
1 1 1    2    2   15 o   34.030   9.6340   97.262   54.656   86.334   63.244  129.502  108.630   32.787   10.604   40.577   13.918 -7.790371 17.49701 
1 1 1    2    2   16 o   80.481   7.2749  530.789   92.378  521.746  116.691  545.972  151.196   79.076   9.4382   79.758   12.279 -0.6818161 15.48719 
1 1 1    2    2   17 o   72.769   7.6354  438.196   87.302  428.095  106.977  458.337  151.059   71.154   9.6770   71.779   13.694 -0.6253128 16.76805 
1 1 1    2    2   18 o   35.867   10.366  111.287   62.641  105.683   71.708  129.339  128.699   35.311   11.278   40.594   15.010 -5.283726 18.77488 
1 1 1    2    2   19 o   84.400   8.2820  596.882  110.055  656.207  144.676  515.405  169.549   87.236   10.617   74.646   14.763 12.58920 18.18427 
1 1 1    2    2   20 o  128.506   9.1883  1397.92  187.090  1398.26  245.125  1397.45  289.564  125.627   12.395  122.743   15.109 2.883492 19.54291 
1 1 1    2    2   21 o   83.699   11.460  620.193  148.975  620.193  148.975   0.0000   0.0000   83.699   11.460  ?   ?  0.000000 11.46008 
1 1 1    2    2   22 o   57.458   18.620  373.384  194.926   0.0000   0.0000  373.384  194.926  ?   ?    57.458   18.620 0.000000 18.61997 
1 1 1    2    2   23 o   34.931   15.532   52.427  173.776   0.0000   0.0000   52.427  173.776  ?   ?    34.931   15.532 0.000000 15.53227 
1 1 1    2    3    0 o  205.921   15.968  3455.00  520.361  3455.00  520.361   0.0000   0.0000  205.921   15.968  ?   ?  0.000000 15.96786 
1 1 1    2    3    1 o  181.393   10.019  2649.02  288.751  2690.02  419.128  2611.98  398.375  181.852   14.572  179.304   14.042 2.547272 20.23655 
1 1 1    2    3    2 o  426.375   22.375 15040.85  1516.33 15454.03  2266.57 14706.12  2040.11  422.550   33.916  414.764   31.064 7.786591 45.99142 
1 1 1    2    3    3 o  219.426   11.818  3893.15  412.106  3836.27  565.827  3957.40  601.411  216.409   16.517  219.535   17.316 -3.125641 23.93008 
1 1 1    2    3    4 o  165.676   13.487  2241.28  353.306   0.0000   0.0000  2241.28  353.306  ?   ?   165.676   13.487 0.000000 13.48689 
1 1 1    2    3    5 o   51.309   7.3237  215.490   58.236  240.956   84.239  192.180   80.597   53.772   10.195   47.827   10.818 5.945732 14.86517 
1 1 1    2    3    6 o  196.940   10.872  3148.10  340.181  3253.39  510.453  3063.98  456.271  198.101   16.299  192.793   14.955 5.308105 22.12040 
1 1 1    2    3    7 o  321.578   17.095  8527.21  873.698  8495.24  1225.21  8560.28  1246.25  315.582   24.533  316.497   24.888 -0.9147034 34.94698 
1 1 1    2    3    8 o  101.507   7.3249  829.506  117.799  764.328  147.419  944.639  195.929   97.067   9.6496  107.652   11.594 -10.58497 15.08395 
1 1 1    2    3    9 o  101.848   7.4702  834.786  120.506  765.141  149.140  965.775  204.534   97.158   9.7556  108.880   11.975 -11.72157 15.44603 
1 1 1    2    3   10 o  221.402   11.933  3961.06  419.861  3707.83  508.237  4505.33  745.089  213.365   15.030  233.428   20.211 -20.06320 25.18739 
1 1 1    2    3   11 f  174.636   14.847  2497.36  409.641   0.0000   0.0000  2497.36  409.641  ?   ?   174.636   14.847 0.000000 14.84713 
1 1 1    2    3   12 o  216.080   11.440  3790.25  392.884  3476.95  427.017  5518.25  1002.86  206.387   13.039  252.920   25.195 -46.53326 28.36872 
1 1 1    2    3   13 o   89.074   7.6719  643.100  107.935  568.572  123.237  888.545  223.644   83.353   9.4356  103.165   13.949 -19.81178 16.84047 
1 1 1    2    3   14 o  111.353   7.7836  1007.00  137.375  899.927  154.467  1412.08  300.444  104.815   9.3372  129.184   14.851 -24.36893 17.54254 
1 1 1    2    3   15 o   84.841   9.6348  597.594  128.069  597.594  128.069   0.0000   0.0000   84.841   9.6348  ?   ?  0.000000 9.634832 
1 1 1    2    3   16 o   89.497   7.8066  659.413  110.324  632.469  132.247  721.080  200.070   86.904   9.7065   90.496   14.339 -3.591759 17.31519 
1 1 1    2    3   17 o   36.649   15.051   63.434  141.040   0.0000   0.0000   63.434  141.040  ?   ?    36.649   15.051 0.000000 15.05084 
1 1 1    2    3   18 o   38.700   10.799  131.112   69.195   97.147   74.994  325.583  179.449   34.333   11.565   58.119   17.737 -23.78582 21.17432 
1 1 1    2    3   19 o   91.311   10.480  718.153  149.861  718.153  149.861   0.0000   0.0000   91.311   10.480  ?   ?  0.000000 10.47951 
1 1 1    2    3   20 o   92.794   8.8115  727.968  128.854  700.024  150.814  803.512  247.972   89.778   10.745   90.334   17.843 -0.5563736 20.82878 
1 1 1    2    3   21 o   83.823   9.4640  606.447  124.317  586.700  144.228  663.523  245.205   81.046   11.478   78.592   19.621 2.454048 22.73175 
1 1 1    2    3   22 o   45.037   12.892  197.025   97.320  183.644  110.649  242.745  204.528   43.136   14.032   47.420   18.581 -4.284050 23.28391 
1 1 1    2    3   23 o   66.092   11.553  422.343  117.360  508.983  160.238  322.088  172.369   68.605   15.057   50.734   17.524 17.87062 23.10398 
1 1 1    2    4    0 o  217.065   11.672  3806.50  402.637  3610.27  507.586  4139.50  661.242  210.431   15.226  224.217   18.659 -13.78618 24.08271 
1 1 1    2    4    1 o   71.522   6.9033  413.268   77.774  445.411  114.598  385.822  105.896   73.785   9.9946   68.586   9.9722 5.199234 14.11868 
1 1 1    2    4    2 o  177.392   9.9449  2539.42  280.250  2483.54  379.712  2606.29  415.348  174.491   13.755  178.493   14.720 -4.001572 20.14640 
1 1 1    2    4    3 o   65.062   10.319  349.484  103.515   0.0000   0.0000  349.484  103.515  ?   ?    65.062   10.319 0.000000 10.31935 
1 1 1    2    4    4 o  223.519   12.129  4067.25  430.806  4180.15  641.435  3974.47  581.473  223.853   18.120  218.930   16.779 4.922913 24.69595 
1 1 1    2    4    5 o  251.687   13.474  5179.75  538.957  5622.31  886.140  4919.92  678.976  257.257   21.801  243.156   17.626 14.10150 28.03499 
1 1 1    2    4    6 o  120.349   7.9627  1167.98  151.987  1216.97  226.040  1127.55  205.332  122.085   11.753  117.629   11.074 4.455589 16.14867 
1 1 1    2    4    7 o  171.099   9.8180  2360.94  266.817  2374.60  380.916  2347.78  373.856  170.591   14.126  169.669   13.938 0.9212036 19.84476 
1 1 1    2    4    8 f  125.503   11.756  1278.76  232.593  1278.76  232.593   0.0000   0.0000  125.503   11.756  ?   ?  0.000000 11.75619 
1 1 1    2    4    9 o  203.593   11.382  3345.57  368.122  3316.80  509.626  3376.96  532.321  201.554   15.983  203.210   16.568 -1.655869 23.02069 
1 1 1    2    4   10 o  259.384   13.745  5464.96  566.644  5101.21  675.310  6330.38  1041.63  249.343   17.083  274.280   24.053 -24.93716 29.50180 
1 1 1    2    4   11 o  325.642   16.906  8729.67  875.091  8098.53  1003.65 10730.83  1787.13  311.469   20.313  347.013   32.673 -35.54425 38.47276 
1 1 1    2    4   12 f   95.132   8.5250  734.568  127.985  677.669  153.242  865.783  232.709   90.856   10.785  101.729   14.774 -10.87244 18.29157 
1 1 1    2    4   13 o  105.825   8.1346  909.443  136.255  818.633  156.697  1190.96  275.897   99.912   9.9658  118.932   14.869 -19.02040 17.89968 
1 1 1    2    4   14 o   40.397   10.753  138.922   70.511  136.656   79.471  147.305  152.856   40.206   11.691   44.800   16.392 -4.593925 20.13415 
1 1 1    2    4   15 o  137.702   8.7013  1559.35  190.131  1412.08  211.506  2179.50  434.019  130.242   10.264  155.977   17.762 -25.73412 20.51483 
1 1 1    2    4   16 o   82.031   8.0755  557.333  104.291  505.731  116.829  759.776  231.405   77.488   9.6626   91.174   16.521 -13.68609 19.13894 
1 1 1    2    4   17 o   69.073   17.756  457.849  196.693   0.0000   0.0000  457.849  196.693  ?   ?    69.073   17.756 0.000000 17.75551 
1 1 1    2    4   18 o   43.606   11.155  168.667   77.899  177.465   84.531  119.096  200.639   44.585   11.729   43.632   17.939 0.9529152 21.43279 
1 1 1    2    4   19 o   28.194   11.004   47.971   71.518   45.630   75.982   66.149  211.756   28.457   11.270   41.142   17.740 -12.68556 21.01742 
1 1 1    2    4   20 o   68.695   11.405  418.015  120.577  418.015  120.577   0.0000   0.0000   68.695   11.405  ?   ?  0.000000 11.40457 
1 1 1    2    4   21 o   40.352   17.766   76.165  221.934   0.0000   0.0000   76.165  221.934  ?   ?    40.352   17.766 0.000000 17.76607 
1 1 1    2    4   22 o   98.056   19.721  1117.80  297.745   0.0000   0.0000  1117.80  297.745  ?   ?    98.056   19.721 0.000000 19.72057 
1 1 1    2    4   23 o   36.136   12.509  132.974   87.855  148.525  123.541  117.064  124.962   37.479   14.508   35.075   14.258 2.403816 20.34175 
1 1 1    2    5    0 o  203.512   10.695  3350.74  345.953  3072.11  378.172  4780.10  856.530  194.406   12.259  237.596   22.884 -43.19061 25.96101 
1 1 1    2    5    1 o  107.963   10.896  951.142  185.065   0.0000   0.0000  951.142  185.065  ?   ?   107.963   10.896 0.000000 10.89592 
1 1 1    2    5    2 o  103.055   7.5135  857.196  122.652  886.107  179.059  831.640  168.349  104.109   10.947  100.898   10.620 3.210991 15.25204 
1 1 1    2    5    3 f   63.688   8.0341  331.164   79.797  321.844  110.627  341.273  115.212   62.037   11.607   63.900   11.736 -1.862602 16.50630 
1 1 1    2    5    4 o  181.480   10.271  2668.18  296.080  2755.06  441.798  2597.35  398.919  182.715   15.300  177.796   14.185 4.919510 20.86408 
1 1 1    2    5    5 o  104.864   7.7187  887.001  128.196  917.812  187.755  860.093  175.462  106.016   11.276  102.676   10.880 3.340088 15.66917 
1 1 1    2    5    6 o  332.249   17.386  9041.07  918.163 10056.09  1584.31  8527.76  1126.65  342.449   29.287  320.015   22.210 22.43420 36.75615 
1 1 1    2    5    7 o  454.632   35.658 17982.28  2564.96 17982.28  2564.96   0.0000   0.0000  454.632   35.658  ?   ?  0.000000 35.65755 
1 1 1    2    5    8 o  258.036   13.867  5395.18  568.646  5810.91  919.589  5137.79  723.571  264.746   21.976  250.344   18.246 14.40208 28.56322 
1 1 1    2    5    9 o  227.300   12.507  4184.37  451.681  4531.34  733.063  3972.03  573.472  233.932   19.833  220.213   16.446 13.71880 25.76461 
1 1 1    2    5   10 o  236.117   19.027  4632.14  710.502   0.0000   0.0000  4632.14  710.502  ?   ?   236.117   19.027 0.000000 19.02713 
1 1 1    2    5   11 o   85.813   9.8972  602.149  132.983  562.556  168.049  668.482  217.514   82.096   13.288   88.907   15.923 -6.810661 20.73914 
1 1 1    2    5   12 o  156.626   9.7545  1995.09  242.481  1875.46  298.983  2225.02  414.483  150.886   12.537  162.785   16.178 -11.89871 20.46669 
1 1 1    2    5   13 o  163.415   10.036  2189.20  260.334  2168.12  350.100  2215.27  389.357  160.714   13.791  161.556   15.292 -0.8426056 20.59204 
1 1 1    2    5   14 o  173.944   14.907  2601.42  409.587  2601.42  409.587   0.0000   0.0000  173.944   14.907  ?   ?  0.000000 14.90682 
1 1 1    2    5   15 o   39.558   11.867  134.339   80.837  117.795   89.138  210.958  191.831   37.835   12.608   50.394   18.375 -12.55937 22.28451 
1 1 1    2    5   16 o   48.693   18.223  195.919  190.830   0.0000   0.0000  195.919  190.830  ?   ?    48.693   18.223 0.000000 18.22336 
1 1 1    2    5   17 f  113.911   8.8145  1084.21  158.906  994.228  177.966  1438.09  352.923  108.066   10.455  122.549   18.643 -14.48336 21.37472 
1 1 1    2    5   18 o   33.169   11.905   85.847   80.107   85.847   80.107   0.0000   0.0000   33.169   11.905  ?   ?  0.000000 11.90474 
1 1 1    2    5   19 o   55.534   11.407  274.580   97.656  264.775  105.578  332.656  256.954   53.999   12.504   57.055   21.187 -3.056076 24.60162 
1 1 1    2    5   20 o   79.829   22.770  745.143  304.134   0.0000   0.0000  745.143  304.134  ?   ?    79.829   22.770 0.000000 22.76996 
1 1 1    2    5   21 o   51.322   12.847  253.542  104.925  233.070  115.935  346.232  246.691   48.405   14.134   53.634   20.571 -5.228748 24.95877 
1 1 1    2    5   22 o   25.506   11.380  -1.8164   94.133   6.3588  110.057 -24.0956  181.685   27.628   12.318   31.837   14.803 -4.208712 19.25755 
1 1 1    2    6    0 o  168.797   7.8009  2289.95  210.028  2246.58  248.840  2397.37  391.626  166.646   9.4002  170.528   14.537 -3.881790 17.31154 
1 1 1    2    6    1 o  186.673   10.554  2826.30  312.955  2746.12  419.056  2927.40  470.580  182.651   14.503  188.066   15.835 -5.414978 21.47318 
1 1 1    2    6    2 o  178.138   10.229  2570.45  289.414  2562.39  407.531  2578.65  411.079  176.457   14.611  176.988   14.695 -0.5316772 20.72231 
1 1 1    2    6    3 o   50.472   10.544  213.069   82.142  187.302  110.848  244.452  122.330   47.490   13.807   53.817   14.087 -6.327610 19.72510 
1 1 1    2    6    4 o  202.292   11.287  3310.57  362.738  3324.12  515.696  3297.29  510.324  201.211   16.206  200.429   16.099 0.7816467 22.84311 
1 1 1    2    6    5 o  100.832   11.806  830.014  186.278  830.014  186.278   0.0000   0.0000  100.832   11.806  ?   ?  0.000000 11.80582 
1 1 1    2    6    6 o  163.300   9.8001  2147.86  254.079  2337.21  407.553  2027.48  324.958  169.227   15.263  158.039   13.007 11.18730 20.05350 
1 1 1    2    6    7 o  401.929   20.877 13304.14  1333.77 15177.63  2411.72 12478.66  1600.86  416.109   36.714  385.765   26.172 30.34378 45.08743 
1 1 1    2    6    8 o  172.709   10.483  2408.60  287.403  2672.14  471.380  2252.66  362.596  180.342   16.573  166.243   13.799 14.09885 21.56566 
1 1 1    2    6    9 o  116.946   14.525  1129.18  265.110   0.0000   0.0000  1129.18  265.110  ?   ?   116.946   14.525 0.000000 14.52545 
1 1 1    2    6   10 o  245.514   13.652  4931.77  532.505  5237.79  835.457  4722.38  691.072  248.673   21.268  237.823   18.360 10.84921 28.09674 
1 1 1    2    6   11 o  116.435   9.6566  1104.50  177.721  1134.05  249.180  1073.90  253.550  116.804   13.631  113.383   14.341 3.421341 19.78542 
1 1 1    2    6   12 o   66.587   11.592  373.813  118.638  439.964  160.570  294.285  176.058   71.426   14.587   58.246   17.522 13.17933 22.79979 
1 1 1    2    6   13 o   79.446   12.305  536.867  150.880  536.867  150.880   0.0000   0.0000   79.446   12.305  ?   ?  0.000000 12.30461 
1 1 1    2    6   14 o   47.669   12.561  199.227   96.851  169.173  111.261  293.228  196.772   44.353   14.036   56.893   18.722 -12.53935 23.39926 
1 1 1    2    6   15 o   47.811   12.290  202.255   94.237  210.633  107.468  174.376  196.044   48.563   13.425   47.647   18.323 0.9155426 22.71506 
1 1 1    2    6   16 f   88.758   9.3891  663.237  130.905  628.242  150.154  774.083  267.232   85.377   11.304   89.094   19.358 -3.716721 22.41714 
1 1 1    2    6   17 o   39.988   13.076  139.176   96.036  139.176   96.036   0.0000   0.0000   39.988   13.076  ?   ?  0.000000 13.07582 
1 1 1    2    6   18 o  108.248   9.3736  993.005  160.245  924.315  180.310  1251.12  349.527  103.191   11.131  110.543   20.581 -7.351868 23.39837 
1 1 1    2    6   19 o   51.850   13.379  249.329  111.381  249.329  111.381   0.0000   0.0000   51.850   13.379  ?   ?  0.000000 13.37852 
1 1 1    2    6   20 o   58.558   12.330  319.892  111.519  273.961  122.291  546.703  271.754   52.884   14.199   66.407   22.009 -13.52366 26.19202 
1 1 1    2    6   21 o   38.159   17.408   41.549  234.898   0.0000   0.0000   41.549  234.898  ?   ?    38.159   17.408 0.000000 17.40763 
1 1 1    2    6   22 o   21.618   9.9805 -33.8782   80.428 -42.1673  110.108 -24.3964  117.763   24.723   11.505   26.306   12.121 -1.583309 16.71153 
1 1 1    2    7    0 o  197.676   8.9157  3141.95  281.109  3194.39  353.533  3051.78  463.554  198.546   11.209  192.773   15.199 5.773209 18.88567 
1 1 1    2    7    1 f   89.804   8.6159  653.522  121.899  582.473  160.226  751.158  187.828   84.007   12.324   95.538   12.636 -11.53139 17.65088 
1 1 1    2    7    2 o   60.237   10.894  301.053  100.816  286.074  138.332  318.023  147.235   58.246   14.846   61.362   15.137 -3.115299 21.20229 
1 1 1    2    7    3 o  248.081   19.387  5073.57  761.021  5073.57  761.021   0.0000   0.0000  248.081   19.387  ?   ?  0.000000 19.38662 
1 1 1    2    7    4 o   99.093   8.9984  793.752  140.674  715.958  184.005  903.179  218.231   93.419   12.676  104.981   13.333 -11.56244 18.39753 
1 1 1    2    7    5 f  203.749   11.613  3351.25  375.841  3363.95  533.696  3338.75  529.369  202.860   16.641  202.116   16.566 0.7438965 23.48095 
1 1 1    2    7    6 o  111.097   9.9514  999.185  174.472  1131.61  262.968  895.049  233.190  117.413   14.340  104.214   14.415 13.19897 20.33247 
1 1 1    2    7    7 o  241.433   13.424  4733.46  514.908  4716.69  721.949  4750.83  734.596  238.834   19.112  239.579   19.390 -0.7446442 27.22530 
1 1 1    2    7    8 o   56.625   16.342  268.647  155.802  249.573  225.481  286.074  215.530   57.475   20.032   59.699   19.592 -2.224377 28.02005 
1 1 1    2    7    9 o  143.924   10.480  1683.27  238.919  1854.32  376.715  1568.17  309.018  149.301   16.072  137.794   14.267 11.50778 21.49098 
1 1 1    2    7   10 o   45.580   15.415  162.186  133.243  186.326  192.330  139.907  184.766   50.776   18.416   47.045   17.860 3.730301 25.65401 
1 1 1    2    7   11 o   90.547   10.898  679.763  154.227  666.369  213.660  694.334  222.850   87.876   15.826   89.595   16.190 -1.719063 22.63985 
1 1 1    2    7   12 o   63.645   16.190  360.458  164.745  360.458  164.745   0.0000   0.0000   63.645   16.190  ?   ?  0.000000 16.19021 
1 1 1    2    7   13 o  252.810   14.697  5523.63  590.066  6073.49  976.024  5206.89  740.769  247.970   25.019  238.358   19.660 9.611633 31.81930 
1 1 1    2    7   14 o  140.482   10.170  1654.65  226.335  1722.62  314.037  1581.17  326.500  140.167   14.244  132.998   15.693 7.169342 21.19402 
1 1 1    2    7   15 o   95.670   10.005  773.737  150.413  767.011  186.022  786.440  255.633   93.635   12.790   90.921   18.261 2.714157 22.29483 
1 1 1    2    7   16 o   38.865   13.632  125.083  104.494  107.227  116.082  201.366  239.930   37.822   14.202   50.122   19.970 -12.30001 24.50517 
1 1 1    2    7   17 o   34.987   13.309   87.906  102.734   92.188  112.367   66.100  253.598   36.059   13.871   43.787   19.141 -7.727749 23.63862 
1 1 1    2    7   18 f   84.474   10.815  619.993  142.378  626.778  163.378  598.569  290.299   83.759   12.621   73.226   22.596 10.53258 25.88177 
1 1 1    2    7   19 o   44.024   19.349  105.439  262.264   0.0000   0.0000  105.439  262.264  ?   ?    44.024   19.349 0.000000 19.34946 
1 1 1    2    7   20 o   29.593   12.619   32.936  104.961   14.145  116.196  116.251  244.670   29.460   12.915   42.050   18.577 -12.58994 22.62511 
1 1 1    2    7   21 o   35.875   13.123  125.809   97.961  104.544  124.881  159.824  157.946   34.796   14.211   39.365   16.019 -4.569191 21.41418 
1 1 1    2    8    0 o  149.993   13.734  1833.18  324.922  1833.18  324.922   0.0000   0.0000  149.993   13.734  ?   ?  0.000000 13.73378 
1 1 1    2    8    1 o  106.673   6.8424  914.134  115.806  906.946  136.658  932.445  218.116  106.091   8.1379  106.731   13.087 -0.6402969 15.41050 
1 1 1    2    8    2 o  476.538   25.220 18929.35  1910.14 18933.42  2703.34 18925.29  2699.34  465.583   36.701  465.539   36.649 0.4403687E-01 51.86594 
1 1 1    2    8    3 o  213.242   12.105  3673.96  410.029  3913.50  644.522  3511.10  531.440  218.202   18.699  207.387   16.194 10.81456 24.73711 
1 1 1    2    8    4 o   97.603   10.725  775.016  164.209  709.942  213.232  869.848  257.410   92.487   14.966  102.262   16.331 -9.774948 22.15108 
1 1 1    2    8    5 o  154.927   10.441  1939.62  256.503  1778.72  314.121  2261.60  444.358  147.673   13.485  165.645   17.063 -17.97183 21.74811 
1 1 1    2    8    6 o   94.361   18.354  755.386  266.294   0.0000   0.0000  755.386  266.294  ?   ?    94.361   18.354 0.000000 18.35367 
1 1 1    2    8    7 o   50.888   17.032  202.509  162.648  131.290  215.889  295.992  247.344   49.104   19.132   61.450   21.002 -12.34553 28.40936 
1 1 1    2    8    8 o  177.023   11.453  2552.89  321.648  2731.49  499.795  2426.63  420.238  180.639   17.569  171.052   15.573 9.587463 23.47753 
1 1 1    2    8    9 o   38.888   15.539   69.031  145.652  170.880  210.611 -24.3314  201.646   50.697   19.111   39.116   17.085 11.58033 25.63418 
1 1 1    2    8   10 o  170.563   11.144  2395.14  301.505  3417.61  659.555  2125.03  338.999  196.179   21.427  159.474   13.453 36.70468 25.29974 
1 1 1    2    8   11 o   78.706   17.368  555.321  212.186  555.321  212.186   0.0000   0.0000   78.706   17.368  ?   ?  0.000000 17.36769 
1 1 1    2    8   12 o  124.667   10.685  1300.34  210.420  1506.38  329.494  1158.44  273.440  130.523   16.173  114.875   15.304 15.64829 22.26632 
1 1 1    2    8   13 o  145.908   10.864  1795.12  251.017  2046.18  394.457  1624.26  325.409  150.521   16.712  135.198   15.363 15.32243 22.70048 
1 1 1    2    8   14 o   60.426   20.193  354.524  228.617   0.0000   0.0000  354.524  228.617  ?   ?    60.426   20.193 0.000000 20.19335 
1 1 1    2    8   15 o   32.483   13.861   23.045  126.795   26.965  147.676   12.048  247.341   34.752   14.897   41.811   18.564 -7.058701 23.80221 
1 1 1    2    8   16 o   48.083   16.117  213.072  145.646  213.072  145.646   0.0000   0.0000   48.083   16.117  ?   ?  0.000000 16.11746 
1 1 1    2    8   17 o   33.828   13.825   58.682  118.274   64.377  131.041   33.656  274.717   35.329   14.508   43.607   19.450 -8.278233 24.26489 
1 1 1    2    8   18 o   36.828   14.753   91.575  131.656   50.240  147.918  249.167  288.821   35.292   15.013   51.687   21.413 -16.39436 26.15157 
1 1 1    2    8   19 o   59.975   14.805  359.110  140.773  487.846  171.138   89.749  247.551   69.262   15.836   41.656   18.530 27.60609 24.37477 
1 1 1    2    8   20 o   36.279   16.282   59.605  195.714   0.0000   0.0000   59.605  195.714  ?   ?    36.279   16.282 0.000000 16.28209 
1 1 1    2    9    0 o  258.399   11.308  5373.07  466.069  5536.70  603.925  5132.10  732.874  261.151   14.556  250.035   18.508 11.11638 23.54639 
1 1 1    2    9    1 o  108.546   7.5619  948.098  130.104  981.016  156.593  874.726  233.786  110.225   8.9851  102.944   14.651 7.281097 17.18711 
1 1 1    2    9    2 o   55.298   15.414  255.623  141.041  243.883  200.462  267.133  198.476   56.173   18.908   57.880   18.791 -1.707935 26.65795 
1 1 1    2    9    3 o  238.958   19.528  4728.88  737.807   0.0000   0.0000  4728.88  737.807  ?   ?   238.958   19.528 0.000000 19.52840 
1 1 1    2    9    4 o  216.202   18.630  3875.29  636.176   0.0000   0.0000  3875.29  636.176  ?   ?   216.202   18.630 0.000000 18.63001 
1 1 1    2    9    5 o  137.392   11.598  1537.28  251.789  1451.91  327.847  1660.03  393.149  132.309   15.851  140.891   17.899 -8.581573 23.90832 
1 1 1    2    9    6 o   83.840   14.056  588.820  181.308  564.751  237.457  622.470  280.768   80.866   18.771   84.459   20.945 -3.592964 28.12536 
1 1 1    2    9    7 o  100.644   12.581  838.766  197.556  846.273  269.261  830.014  290.749   99.440   17.621   97.842   19.316 1.598198 26.14626 
1 1 1    2    9    8 o   73.402   15.321  463.939  173.578  465.409  234.521  462.158  258.125   72.481   19.748   72.152   21.096 0.3292847 28.89729 
1 1 1    2    9    9 o  152.328   11.159  1916.73  269.239  2033.98  398.821  1818.55  364.952  153.894   16.505  145.781   15.956 8.113602 22.95670 
1 1 1    2    9   10 o  219.678   13.074  4065.07  456.028  5360.54  960.752  3688.32  518.114  235.059   26.064  206.677   15.837 28.38148 30.49846 
1 1 1    2    9   11 o   50.281   17.152  217.248  164.974  374.685  231.301   54.223  235.370   63.231   20.261   44.095   18.852 19.13625 27.67547 
1 1 1    2    9   12 o   40.335   16.059   98.341  155.041  202.992  207.609 -33.6152  233.125   50.155   18.958   39.741   17.807 10.41386 26.00965 
1 1 1    2    9   13 o   77.749   14.538  544.659  173.658  571.986  238.126  513.617  253.802   76.440   19.475   71.436   20.928 5.003609 28.58813 
1 1 1    2    9   14 o   33.028   14.644 -15.8500  153.419 -17.0068  190.362 -13.7062  259.148   36.372   16.209   41.655   18.712 -5.283287 24.75665 
1 1 1    2    9   15 o   38.033   16.339   44.183  178.330   44.183  178.330   0.0000   0.0000   38.033   16.339  ?   ?  0.000000 16.33884 
1 1 1    2    9   16 o   61.340   16.039  360.541  158.699  336.070  186.114  425.738  303.786   58.223   18.113   62.654   23.081 -4.430889 29.33953 
1 1 1    2    9   17 o   53.440   16.250  280.032  150.824  267.864  172.604  319.324  310.169   52.011   17.545   55.701   22.527 -3.690464 28.55339 
1 1 1    2    9   18 o   29.453   13.192 -11.4424  127.779 -50.1423  150.595   88.042  241.453   29.866   13.741   41.600   18.412 -11.73352 22.97438 
1 1 1    2    9   19 o   62.984   20.987  524.591  246.966   0.0000   0.0000  524.591  246.966  ?   ?    62.984   20.987 0.000000 20.98674 
1 1 1    2   10    0 o  221.156   12.198  3965.92  428.605  6565.32  1214.97  3596.46  458.053  275.966   27.989  210.100   13.744 65.86565 31.18195 
1 1 1    2   10    1 o  372.356   15.392 11313.79  914.157 10978.91  1049.74 12364.85  1859.71  365.274   18.017  375.169   31.366 -9.894318 36.17228 
1 1 1    2   10    2 o  210.252   9.9821  3561.96  334.755  3527.13  398.663  3645.23  616.424  208.404   12.044  209.302   18.660 -0.8978577 22.20982 
1 1 1    2   10    3 o  184.388   12.227  2769.45  357.569  2651.00  476.771  2921.71  540.575  178.683   16.931  187.026   18.358 -8.342926 24.97312 
1 1 1    2   10    4 o  158.922   11.715  2060.51  294.874  1908.79  376.438  2301.44  474.373  151.533   15.807  165.459   18.280 -13.92554 24.16683 
1 1 1    2   10    5 o  180.039   12.027  2651.78  343.388  2685.96  485.856  2617.67  485.393  178.878   17.242  176.451   17.476 2.427185 24.55043 
1 1 1    2   10    6 o   55.169   17.514  254.806  173.133  301.927  228.937  191.854  264.615   60.372   20.207   54.962   21.246 5.409122 29.32082 
1 1 1    2   10    7 o  112.198   12.199  1048.65  214.802  1062.52  292.541  1032.44  316.412  110.773   17.108  108.193   19.030 2.580017 25.58987 
1 1 1    2   10    8 o   74.585   19.896  510.040  241.058  510.040  241.058   0.0000   0.0000   74.585   19.896  ?   ?  0.000000 19.89589 
1 1 1    2   10    9 o   36.891   15.798   18.486  165.764 -52.8981  216.159  120.397  258.276   38.241   17.140   49.098   20.287 -10.85711 26.55871 
1 1 1    2   10   10 o   37.967   16.257   27.799  175.493 -12.9908  227.959   87.147  274.968   40.452   17.898   47.905   20.426 -7.452839 27.15806 
1 1 1    2   10   11 o  121.030   18.782  1373.87  350.835   0.0000   0.0000  1373.87  350.835  ?   ?   121.030   18.782 0.000000 18.78241 
1 1 1    2   10   12 o   94.112   14.483  792.420  210.436  970.653  307.148  634.745  288.892   99.782   19.995   78.460   22.127 21.32139 29.82325 
1 1 1    2   10   13 o  111.898   13.741  1113.64  240.097  1269.00  336.631  952.768  342.544  114.421   19.120   95.028   22.875 19.39218 29.81313 
1 1 1    2   10   14 o   62.437   18.497  388.617  197.298  393.708  249.118  380.050  323.153   61.616   21.077   60.559   23.459 1.057274 31.53652 
1 1 1    2   10   15 o   51.579   18.064  252.298  183.459  292.822  226.512  175.026  312.788   54.777   19.968   50.847   21.736 3.930286 29.51511 
1 1 1    2   10   16 o   55.391   18.076  310.296  183.556  377.124  226.203  181.449  314.094   59.552   20.086   50.032   21.590 9.519817 29.48816 
1 1 1    2   10   17 o   31.305   15.112 -213.7225  227.168   0.0000   0.0000 -213.7225  227.168  ?   ?    31.305   15.112 0.000000 15.11218 
1 1 1    2   10   18 o   45.412   18.830  214.779  223.627   0.0000   0.0000  214.779  223.627  ?   ?    45.412   18.830 0.000000 18.82995 
1 1 1    2   10   19 o   42.459   12.932  187.465   95.463  233.721  134.827  140.964  135.183   45.118   15.503   37.488   14.973 7.630836 21.55347 
1 1 1    2   11    0 o  130.639   9.0376  1381.90  187.161  1439.23  232.490  1276.32  315.491  132.842   11.073  123.385   16.440 9.456329 19.82147 
1 1 1    2   11    1 f  157.187   7.6257  1986.21  191.190  1872.52  201.042  3061.54  618.308  152.290   8.3079  189.451   20.804 -37.16087 22.40172 
1 1 1    2   11    2 o  196.979   9.3598  3134.81  294.073  3035.64  333.543  3481.02  623.191  193.115   10.873  202.461   19.541 -9.345932 22.36209 
1 1 1    2   11    3 o   67.674   10.973  381.479  114.386  451.123  128.830  122.104  248.622   73.627   11.334   50.347   20.236 23.28071 23.19372 
1 1 1    2   11    4 o  219.967   13.363  4006.48  466.631  3857.41  614.563  4209.41  717.063  212.439   18.316  220.005   20.677 -7.566437 27.62255 
1 1 1    2   11    5 o   94.382   13.914  755.865  203.176  721.811  266.530  803.105  313.920   89.947   19.164   93.884   21.435 -3.937225 28.75268 
1 1 1    2   11    6 o   48.808   19.112  150.232  216.282  150.232  216.282   0.0000   0.0000   48.808   19.112  ?   ?  0.000000 19.11199 
1 1 1    2   11    7 o  109.765   12.766  1022.76  219.335  997.480  291.004  1056.01  333.742  105.436   17.947  106.960   20.305 -1.524139 27.09958 
1 1 1    2   11    8 o  233.475   14.650  4716.96  542.792  4713.44  753.271  4720.75  782.830  223.901   21.351  222.483   22.363 1.417343 30.91872 
1 1 1    2   11    9 o  165.208   12.879  2344.66  336.698  2572.96  500.491  2155.92  455.069  166.145   19.242  152.054   19.191 14.09038 27.17630 
1 1 1    2   11   10 o   56.086   22.471  256.565  305.506   0.0000   0.0000  256.565  305.506  ?   ?    56.086   22.471 0.000000 22.47098 
1 1 1    2   11   11 o   38.845   17.127   4.0384  206.975 -76.4084  274.526  109.991  315.054   40.840   18.702   49.743   21.544 -8.903229 28.52888 
1 1 1    2   11   12 o   60.205   19.954  361.928  223.377  425.819  284.465  259.166  360.766   63.801   22.483   56.400   23.690 7.400986 32.66057 
1 1 1    2   11   13 o   53.218   19.767  267.073  223.708  411.511  288.292   48.476  354.661   62.248   22.552   48.271   21.768 13.97687 31.34385 
1 1 1    2   11   14 o   47.253   19.839  146.167  252.800  146.167  252.800   0.0000   0.0000   47.253   19.839  ?   ?  0.000000 19.83889 
1 1 1    2   11   15 o   42.005   17.740  103.117  204.086   92.188  256.174  122.104  337.661   44.120   19.264   48.514   21.607 -4.393967 28.94713 
1 1 1    2   11   16 o   32.939   15.584 -122.6730  216.855   0.0000   0.0000 -122.6730  216.855  ?   ?    32.939   15.584 0.000000 15.58378 
1 1 1    2   11   17 o   45.312   18.279  215.348  203.673   0.0000   0.0000  215.348  203.673  ?   ?    45.312   18.279 0.000000 18.27921 
1 1 1    2   11   18 o   33.857   12.735  107.373   93.422  114.381  131.148  100.155  133.113   35.564   14.549   34.665   14.463 0.8985939 20.51470 
1 1 1    2   12    0 o   84.146   7.5242  575.426   99.921  547.187  106.599  779.855  286.813   81.876   8.2763   93.812   19.790 -11.93551 21.45126 
1 1 1    2   12    1 o   85.003   8.3544  590.222  111.806  606.839  123.552  515.080  262.734   86.003   9.1472   75.578   21.027 10.42463 22.93047 
1 1 1    2   12    2 o   57.852   18.852  286.200  199.697  164.865  265.558  444.110  302.950   52.880   21.029   70.416   23.234 -17.53580 31.33697 
1 1 1    2   12    3 o   64.242   22.260  358.833  278.230  358.833  278.230   0.0000   0.0000   64.242   22.260  ?   ?  0.000000 22.25991 
1 1 1    2   12    4 o   92.978   14.737  748.263  211.261  721.811  285.363  780.343  314.259   88.205   20.648   91.054   21.905 -2.849251 30.10265 
1 1 1    2   12    5 o   71.210   17.519  461.989  197.614  352.004  251.281  640.273  319.927   62.323   21.169   80.873   23.441 -18.55008 31.58479 
1 1 1    2   12    6 o   99.997   15.387  884.231  237.553  855.215  313.252  923.502  364.428   94.247   21.335   95.948   23.901 -1.700371 32.03835 
1 1 1    2   12    7 o   93.164   16.436  787.474  235.309  700.756  295.365  938.135  389.319   83.966   21.845   94.334   25.337 -10.36746 33.45436 
1 1 1    2   12    8 o   47.521   21.036   36.257  315.277   0.0000   0.0000   36.257  315.277  ?   ?    47.521   21.036 0.000000 21.03579 
1 1 1    2   12    9 o   86.660   17.792  709.782  237.687  882.855  321.310  500.610  353.233   93.194   21.974   68.629   24.948 24.56459 33.24482 
1 1 1    2   12   10 o   51.664   19.971  226.950  233.815  123.486  286.592  432.892  404.336   48.637   20.799   64.622   25.865 -15.98536 33.19032 
1 1 1    2   12   11 o   44.470   19.023   91.741  239.871  196.082  295.727 -108.9342  410.121   51.622   21.550   46.925   21.958 4.696320 30.76571 
1 1 1    2   12   12 f   36.747   16.965 -87.1515  232.382 -147.2238  293.337   14.080  380.792   39.278   18.440   48.308   22.087 -9.029675 28.77234 
1 1 1    2   12   13 o   54.175   21.913  267.702  293.552  267.702  293.552   0.0000   0.0000   54.175   21.913  ?   ?  0.000000 21.91316 
1 1 1    2   12   14 o   31.694   15.113 -175.2952  212.068 -164.3769  284.215 -189.0090  318.527   37.199   17.669   38.663   18.460 -1.464314 25.55311 
1 1 1    2   12   15 o   29.952   13.763 -47.5967  150.392   36.778  245.988 -97.9595  190.048   39.857   18.037   31.554   14.823 8.303661 23.34642 
1 1 1    2   12   16 f   35.870   15.812   58.605  176.329   0.0000   0.0000   58.605  176.329  ?   ?    35.870   15.812 0.000000 15.81210 
1 1 1    2   12   17 o   25.062   11.226  -2.9478   92.551 -54.7760  126.241   57.280  136.087   25.969   12.161   32.190   14.048 -6.220810 18.58086 
1 1 1    2   13    0 o  133.121   7.9483  1445.76  167.997  1381.76  184.475  1756.77  406.652  129.734   8.9700  140.236   18.642 -10.50267 20.68781 
1 1 1    2   13    1 f  160.227   9.2758  2111.41  236.043  2057.17  273.149  2271.36  469.055  157.211   10.962  159.046   18.857 -1.835220 21.81175 
1 1 1    2   13    2 f   27.582   10.097   51.966   58.012   50.996   59.361   72.579  273.638   27.612   10.197   47.733   20.365 -20.12128 22.77552 
1 1 1    2   13    3 o   88.778   10.943  665.667  151.675  744.119  174.795  426.551  305.162   93.420   12.009   66.804   23.303 26.61649 26.21524 
1 1 1    2   13    4 o   81.040   7.4973  540.198   95.813  495.621   97.883  1560.85  468.377   77.417   8.0444  124.299   24.495 -46.88148 25.78256 
1 1 1    2   13    5 o   38.955   18.733 -352.4917  341.160   0.0000   0.0000 -352.4917  341.160  ?   ?    38.955   18.733 0.000000 18.73256 
1 1 1    2   13    6 o   76.970   25.001  641.086  351.297   0.0000   0.0000  641.086  351.297  ?   ?    76.970   25.001 0.000000 25.00074 
1 1 1    2   13    7 o   53.266   19.578  253.242  218.408  187.221  273.871  368.588  361.999   51.349   21.017   62.128   24.601 -10.77859 32.35593 
1 1 1    2   13    8 o   36.141   16.893 -143.7472  241.634 -130.8837  304.360 -165.6776  397.401   41.062   19.115   45.594   21.423 -4.531734 28.71116 
1 1 1    2   13    9 o   42.902   18.755   49.592  243.451   34.298  305.331   76.286  403.376   45.827   20.468   51.495   23.219 -5.668339 30.95290 
1 1 1    2   13   10 o   49.769   20.314  192.918  254.977  221.445  312.861  136.493  440.007   52.920   22.135   53.862   24.272 -0.9419632 32.84947 
1 1 1    2   13   11 o   46.978   19.779  139.675  252.437   51.248  298.446  362.003  473.226   45.606   20.312   60.954   26.401 -15.34792 33.31084 
1 1 1    2   13   12 o   38.497   18.265 -184.0501  302.054 -184.0501  302.054   0.0000   0.0000   38.497   18.265  ?   ?  0.000000 18.26512 
1 1 1    2   13   13 o  106.977   14.821  1089.74  246.096  1472.24  420.282  890.172  303.584  110.188   24.543   88.341   21.702 21.84675 32.76128 
1 1 1    2   13   14 o   27.999   13.055 -74.1718  142.921   4.4948  270.279 -104.7069  168.390   39.625   18.295   29.310   13.826 10.31460 22.93134 
1 1 1    2   13   15 o   26.148   12.559 -135.5987  152.287   0.0000   0.0000 -135.5987  152.287  ?   ?    26.148   12.559 0.000000 12.55889 
1 1 1    2   14    0 o  135.097   9.1147  1514.10  195.257  1445.71  215.513  1827.49  461.326  131.251   10.379  137.160   21.818 -5.908920 24.16075 
1 1 1    2   14    1 o   45.976   10.413  183.178   74.588  195.350   76.567 -43.1916  330.192   47.510   10.393   45.995   20.849 1.514530 23.29568 
1 1 1    2   14    2 o   83.880   8.7986  587.036  115.964  570.685  122.710  723.600  354.638   82.390   9.5125   82.070   24.910 0.3196335 26.66419 
1 1 1    2   14    3 o   46.856   10.098  190.087   73.245  190.643   75.221  179.904  321.662   46.854   10.342   53.108   22.342 -6.254044 24.61954 
1 1 1    2   14    4 o   40.376   10.771  142.419   70.645  151.797   72.383 -45.8581  324.319   41.651   10.804   45.019   20.505 -3.367897 23.17704 
1 1 1    2   14    5 o   97.218   8.7428  789.239  134.120  766.117  142.235  974.718  402.841   95.405   9.4721   93.073   26.087 2.332237 27.75376 
1 1 1    2   14    6 o   37.200   17.326 -129.1839  250.641 -168.4416  323.368 -70.1081  396.679   41.156   19.334   47.643   22.055 -6.487141 29.32995 
1 1 1    2   14    7 o   58.916   21.452  348.470  261.347  276.725  329.971  469.230  428.098   56.128   23.032   65.229   26.435 -9.101208 35.06160 
1 1 1    2   14    8 o   68.901   21.689  509.314  265.971  419.234  327.131  684.985  456.834   62.372   23.744   73.069   28.001 -10.69701 36.71278 
1 1 1    2   14    9 o   54.270   21.381  274.540  272.184  222.583  333.545  378.099  470.903   53.340   22.612   61.326   26.449 -7.985813 34.79742 
1 1 1    2   14   10 o   45.198   20.562   7.5620  324.846   7.5620  324.846   0.0000   0.0000   45.198   20.562  ?   ?  0.000000 20.56151 
1 1 1    2   14   11 o   62.614   20.992  438.706  247.062  331.843  322.858  589.708  383.786   55.784   22.824   66.917   25.660 -11.13381 34.34197 
1 1 1    2   14   12 o   37.794   15.585   97.799  152.013  237.948  288.779   44.078  178.789   49.351   20.985   36.468   16.004 12.88279 26.39099 
1 1 1    2   14   13 o   33.476   14.761   30.876  153.765   0.0000   0.0000   30.876  153.765  ?   ?    33.476   14.761 0.000000 14.76077 
1 1 1    2   14   14 f   34.954   15.021   85.684  150.802   0.0000   0.0000   85.684  150.802  ?   ?    34.954   15.021 0.000000 15.02096 
1 1 1    2   15    0 o   45.608   10.980  182.878   78.912  206.940   81.349 -200.7967  324.838   48.621   10.773   40.635   19.178 7.986694 21.99678 
1 1 1    2   15    1 o   25.869   10.170   36.214   61.459   38.978   62.533 -42.1836  333.011   26.320   10.285   45.315   20.694 -18.99564 23.10845 
1 1 1    2   15    2 o  148.118   10.058  1852.63  236.206  1838.61  270.676  1897.41  483.692  146.131   11.711  135.206   23.268 10.92525 26.04905 
1 1 1    2   15    3 o   93.156   13.963  778.955  201.083  977.980  238.527  290.058  373.845  103.843   14.822   57.943   24.213 45.89960 28.38880 
1 1 1    2   15    4 o   49.916   11.293  220.880   87.810  231.472   89.995   10.706  400.894   51.106   11.337   49.423   22.621 1.683514 25.30250 
1 1 1    2   15    5 o   39.608   11.678  138.729   78.798  142.187   80.288   48.142  410.952   40.059   11.781   50.548   23.046 -10.48891 25.88258 
1 1 1    2   15    6 o   54.933   10.447  264.036   88.186  262.481   90.021  301.032  439.027   54.651   10.710   58.389   25.360 -3.738426 27.52876 
1 1 1    2   15    7 o   42.836   20.042 -114.5435  341.568 -114.5435  341.568   0.0000   0.0000   42.836   20.042  ?   ?  0.000000 20.04231 
1 1 1    2   15    8 o   47.792   20.506  139.387  280.273  103.569  355.896  197.870  454.767   49.438   22.088   55.128   24.775 -5.690830 33.19146 
1 1 1    2   15    9 o   42.914   19.165   50.208  267.630  209.902  356.441 -156.1662  405.201   51.811   22.670   43.880   20.915 7.930576 30.84378 
1 1 1    2   15   10 o   43.610   16.804  174.207  165.129  197.057  298.528  164.133  198.214   48.171   20.917   43.919   17.917 4.252045 27.54153 
1 1 1    2   15   12 o   28.983   12.857   10.288  118.384  149.581  237.299 -35.8670  136.597   41.839   18.397   28.368   13.065 13.47114 22.56382 
1 1 1    2   15   13 o   27.873   12.209   24.367  103.637   73.417  147.619 -23.3071  145.534   33.698   14.671   28.942   13.384 4.755186 19.85863 
1 1 1    2   16    0 o   66.954   10.642  389.847  109.842  407.090  114.344  183.725  395.330   68.337   10.853   53.794   23.697 14.54297 26.06386 
1 1 1    2   16    1 o   51.114   10.774  230.507   85.071  231.259   87.040  214.454  402.147   51.107   11.003   54.865   24.041 -3.757866 26.43915 
1 1 1    2   16    2 o   47.556   10.761  200.337   79.723  188.423   81.202  518.413  419.555   45.956   11.184   65.971   26.368 -20.01464 28.64181 
1 1 1    2   16    3 o   44.620   20.023   33.502  295.918  234.290  424.628 -156.0849  412.613   55.677   24.541   45.267   21.440 10.40937 32.58705 
1 1 1    2   16    4 o   59.249   25.272  347.533  421.188  347.533  421.188   0.0000   0.0000   59.249   25.272  ?   ?  0.000000 25.27205 
1 1 1    2   16    5 o   70.871   10.688  437.778  117.066  435.915  121.149  464.027  454.733   70.461   11.151   63.412   26.615 7.048794 28.85623 
1 1 1    2   16    6 o   33.122   11.938   86.665   80.642   83.890   82.092  163.158  431.002   32.917   12.017   53.012   23.943 -20.09495 26.78995 
1 1 1    2   16    7 o   50.020   11.775  228.827   92.388  219.713   95.721  352.898  353.188   48.753   12.308   56.414   23.550 -7.661018 26.57252 
1 1 1    2   16    8 o   30.321   13.891 -43.7823  151.688   29.038  278.057 -74.6362  180.993   41.315   18.883   31.709   14.754 9.605585 23.96351 
1 1 1    2   16    9 o   29.237   13.293 -26.9409  135.513   0.0000   0.0000 -26.9409  135.513  ?   ?    29.237   13.293 0.000000 13.29276 
1 1 1    2   16   10 o   39.200   17.925   59.020  250.930   59.020  250.930   0.0000   0.0000   39.200   17.925  ?   ?  0.000000 17.92503 
1 1 1    2   16   11 o   27.148   12.041   11.554  103.785  138.688  165.085 -71.5308  133.456   38.125   16.020   26.052   12.295 12.07241 20.19446 
1 1 1    2   17    0 o   29.548   11.306   58.389   74.407   58.389   74.407   0.0000   0.0000   29.548   11.306  ?   ?  0.000000 11.30599 
1 1 1    2   17    1 o   92.462   9.5374  730.167  138.637  723.277  145.247  800.748  464.867   91.659   10.103   75.930   28.438 15.72923 30.17878 
1 1 1    2   17    2 o   96.703   10.864  814.220  164.667  824.724  176.650  744.574  454.855   96.711   11.689   73.473   27.991 23.23869 30.33384 
1 1 1    2   17    3 o   31.234   11.802   70.086   80.435   69.270   81.779   94.301  445.553   31.264   11.879   51.076   23.549 -19.81130 26.37557 
1 1 1    2   17    4 o   96.641   12.240  842.233  184.438  1032.95  217.726  357.613  347.068  106.239   13.128   56.449   23.437 49.78938 26.86296 
1 1 1    2   17    5 o   59.129   12.377  325.291  112.980  464.607  134.005 -17.1693  210.100   71.041   12.270   36.081   16.461 34.95998 20.53089 
1 1 1    2   17    6 o   45.582   11.696  194.471   85.455  262.092  106.171   70.076  144.000   52.363   12.816   35.325   14.909 17.03790 19.66055 
1 1 1    2   17    7 o   28.670   10.922   60.998   69.250   51.344   81.714   85.603  130.450   28.800   11.592   35.123   14.455 -6.322599 18.52934 
1 1 1    2   17    8 o   26.401   10.718   40.830   70.500   57.508   83.023  -2.2844  133.487   29.139   11.700   29.613   13.354 -0.4741554 17.75485 
1 1 1    2   17    9 o   33.878   15.023   63.304  161.502   63.304  161.502   0.0000   0.0000   33.878   15.023  ?   ?  0.000000 15.02312 
1 1 1    2   18    0 o   30.839   11.368   74.324   73.716   76.568   75.994   38.590  303.297   31.253   11.539   42.904   19.651 -11.65167 22.78828 
1 1 1    2   18    1 o   43.931   11.779  180.046   84.228  192.668   89.849   88.529  241.928   45.265   12.178   41.676   18.439 3.589149 22.09724 
1 1 1    2   18    2 o   78.294   11.986  565.411  144.915  1134.05  249.732  276.725  177.937  107.556   14.962   50.599   17.786 56.95721 23.24260 
1 1 1    2   18    3 o   31.657   11.698   81.640   78.142  147.061   93.196 -73.2461  143.397   39.426   12.880   27.971   13.054 11.45515 18.33880 
1 1 1    2   18    4 o   26.370   10.549   41.872   67.215   63.530   78.405 -18.1774  130.552   29.625   11.533   28.946   13.116 0.6791344 17.46534 
1 1 1    2   18    5 o   24.982   10.297   30.596   66.326   48.672   76.479 -24.2501  133.218   27.790   11.205   28.605   13.073 -0.8143635 17.21729 
1 1 1    2   18    6 o   30.502   11.310   80.868   73.170  134.905   88.466 -36.1515  130.185   36.892   12.560   27.267   12.627 9.624332 17.81023 
1 1 1    2   18    7 o   32.941   11.628  103.633   76.123  159.277   91.113 -24.9898  138.526   39.220   12.732   28.130   13.026 11.08992 18.21494 
1 1 1    2   19    0 o   35.315   11.098  116.620   69.674  146.684   77.323 -13.1859  160.667   39.144   11.575   31.394   14.351 7.750034 18.43735 
1 1 1    2   19    1 o   40.823   11.625  161.706   79.343  202.321   92.738   50.776  153.263   45.133   12.469   33.583   14.775 11.54950 19.33354 
1 1 1    2   19    2 o   49.431   10.893  233.698   83.571  275.059  100.399  140.395  150.795   52.663   12.193   38.177   15.607 14.48595 19.80518 
1 1 1    2   19    3 o   38.206   11.716  146.248   78.185  191.130   95.794   56.695  135.314   42.718   12.942   31.919   13.967 10.79920 19.04116 
1 1 1    3  -20    0 o   23.817   10.226   26.019   69.793 -13.5843  120.597   45.964   85.581   26.030   12.089   26.770   11.405 -0.7404766 16.61929 
1 1 1    3  -20    1 o   24.036   9.4321   44.384   52.769   44.340   78.377   44.421   71.369   26.128   11.012   25.586   10.626 0.5422974 15.30256 
1 1 1    3  -20    2 o   29.582   9.6382   84.734   52.196   74.883   77.485   92.918   70.625   28.877   11.398   30.648   11.153 -1.771191 15.94703 
1 1 1    3  -20    3 o   21.216   8.8929   21.368   50.663   60.794   78.111  -7.2618   66.563   27.577   11.248   20.914   9.4311 6.663366 14.67901 
1 1 1    3  -20    4 o   48.328   11.399  242.620   86.448   0.0000   0.0000  242.620   86.448  ?   ?    48.328   11.399 0.000000 11.39948 
1 1 1    3  -20    5 o   46.872   8.5535  206.042   61.591  277.266   98.551  160.395   78.897   50.605   12.324   38.573   11.758 12.03205 17.03366 
1 1 1    3  -20    6 o   21.393   9.4083   8.6222   62.087   13.216   71.482  -5.4882  125.279   22.854   10.071   26.517   12.317 -3.662685 15.91029 
1 1 1    3  -20    7 o   20.430   8.6742   17.347   49.208   59.641   72.657 -18.4904   66.881   26.800   10.880   20.009   9.1878 6.791233 14.24071 
1 1 1    3  -19    0 o   30.062   10.784   79.274   65.728 -128.6074  254.260   94.161   68.041   33.021   15.952   32.012   11.013 1.008633 19.38415 
1 1 1    3  -19    1 o   40.547   9.0727  150.366   57.210  239.182  100.516  107.808   69.579   48.682   12.782   33.847   11.133 14.83482 16.95041 
1 1 1    3  -19    2 o   53.189   7.6144  246.918   62.756  403.495  118.501  185.888   73.982   64.650   11.931   44.281   10.613 20.36923 15.96847 
1 1 1    3  -19    3 f   34.354   9.4711  109.147   53.571  167.990   90.762   77.687   66.364   40.935   12.635   29.963   10.825 10.97276 16.63831 
1 1 1    3  -19    4 o   19.137   8.3189   0.7674   47.326 -32.4763   77.461   20.568   59.781   21.542   9.8905   23.010   9.6533 -1.467209 13.82055 
1 1 1    3  -19    5 o   54.130   10.920  278.495   91.031  412.242  122.049  110.804  136.662   64.887   12.242   35.900   14.788 28.98617 19.19720 
1 1 1    3  -19    6 f   40.075   9.2603  148.521   58.004  181.647   99.110  131.264   71.535   41.846   13.248   36.767   11.194 5.078800 17.34356 
1 1 1    3  -19    7 o   35.828   10.962  124.622   68.490  287.294  329.692  117.285   70.018   45.004   20.566   34.799   11.147 10.20466 23.39310 
1 1 1    3  -19    8 o   86.739   10.070  701.428  136.728  674.417  343.093  706.528  149.078   57.509   23.529   85.696   11.172 -28.18700 26.04694 
1 1 1    3  -19    9 o   24.206   9.3101   44.142   50.619   86.369   76.477   11.221   67.527   30.722   11.529   22.811   9.9267 7.910833 15.21361 
1 1 1    3  -19   10 f   73.806   7.8768  489.635   91.295  580.453  145.935  431.239  117.021   74.234   12.787   65.131   11.694 9.103363 17.32769 
1 1 1    3  -19   11 o   50.516   8.3409  238.027   64.861  305.140  100.018  189.320   85.206   53.335   12.042   41.422   12.123 11.91316 17.08768 
1 1 1    3  -19   12 o   21.424   8.8724   27.284   49.561   40.765   69.214   13.098   71.001   24.622   10.361   22.541   9.9800 2.081053 14.38598 
1 1 1    3  -18    0 o   38.722   17.964 -19.2453  265.232  252.012  415.257 -206.1621  344.707   50.735   23.145   38.162   18.469 12.57331 29.61047 
1 1 1    3  -18    1 o   25.259   10.708   17.630   74.806   18.373   76.450   0.9081  362.754   25.533   10.825   43.570   20.471 -18.03636 23.15687 
1 1 1    3  -18    2 o   68.736   10.543  422.451  111.899  449.335  116.975  132.672  384.043   70.822   10.688   47.615   21.920 23.20724 24.38716 
1 1 1    3  -18    3 o   42.799   12.217  172.089   87.522  183.806   90.061 -26.9897  371.220   44.158   12.320   43.336   20.468 0.8221741 23.88948 
1 1 1    3  -18    4 o   30.648   11.549   71.581   76.892   73.661   78.511   22.705  380.624   30.990   11.671   44.657   20.978 -13.66745 24.00604 
1 1 1    3  -18    5 o   51.202   7.9847  226.293   63.083  288.676  101.979  187.627   80.287   55.685   11.846   44.997   11.224 10.68805 16.31870 
1 1 1    3  -18    6 o   93.902   7.2481  744.436  107.719  972.540  207.816  660.635  125.962  101.459   13.151   86.970   9.2210 14.48975 16.06165 
1 1 1    3  -18    7 o   26.490   10.382   45.963   63.862   10.194  414.814   46.832   64.632   44.007   21.026   26.665   10.446 17.34164 23.47830 
1 1 1    3  -18    8 o   58.217   7.4166  291.353   67.304  280.167   97.150  301.677   93.330   54.443   11.545   57.229   10.615 -2.785652 15.68380 
1 1 1    3  -18    9 o   34.962   9.3123  112.062   52.860  149.781   80.111   82.976   70.348   39.309   11.819   30.924   11.150 8.384743 16.24806 
1 1 1    3  -18   10 o   20.250   9.1097 -15.1091   61.671 -34.7939  317.146 -14.3355   62.872   37.719   18.118   20.499   9.2121 17.22001 20.32582 
1 1 1    3  -18   11 o   22.756   9.9445   6.0249   68.399  -3.9859  293.590   6.5995   70.335   36.947   17.663   23.058   10.080 13.88904 20.33709 
1 1 1    3  -18   12 o   31.553   9.5663   93.853   52.325   98.119   72.915   89.324   75.133   32.097   11.375   31.123   11.476 0.9740677 16.15850 
1 1 1    3  -18   13 o   25.987   9.6553   57.919   53.379   92.270   74.844   22.357   76.152   30.932   11.445   24.421   10.584 6.511044 15.58871 
1 1 1    3  -18   14 o   54.797   8.2140  279.683   69.579  327.781  102.995  239.305   94.369   55.067   12.060   46.114   12.512 8.952282 17.37792 
1 1 1    3  -17    0 o   21.138   8.6858   16.210   47.007   19.886   72.394   13.530   61.810   25.349   10.628   23.254   9.7889 2.094851 14.44928 
1 1 1    3  -17    1 o   39.893   8.7141  139.264   53.896  226.443   89.164   89.073   67.655   49.864   11.452   32.433   10.984 17.43152 15.86845 
1 1 1    3  -17    2 o   90.757   7.0063  686.667  100.637  829.658  178.199  619.705  121.946   96.158   11.871   84.917   9.1478 11.24118 14.98643 
1 1 1    3  -17    3 o   44.716   11.318  182.491   80.800  196.412   82.995 -70.2219  353.610   46.408   11.315   42.769   20.132 3.638210 23.09345 
1 1 1    3  -17    4 o   32.408   8.9768   92.243   47.997  102.274   73.062   84.627   63.660   34.292   11.414   31.616   10.655 2.676069 15.61491 
1 1 1    3  -17    5 o   74.395   6.6427  461.045   77.994  513.671  124.978  427.476   99.817   76.225   10.563   70.326   9.1128 5.898842 13.95091 
1 1 1    3  -17    6 o   38.267   10.468  132.127   65.742  218.031  389.483  129.608   66.700   51.136   22.958   37.885   10.614 13.25108 25.29288 
1 1 1    3  -17    7 o   79.673   6.8064  530.090   85.666  645.720  147.937  471.758  105.075   84.960   11.189   73.840   9.1150 11.11984 14.43182 
1 1 1    3  -17    8 o   59.356   10.875  317.314   99.161  342.094  102.693 -24.4939  381.398   61.708   10.829   44.255   20.854 17.45281 23.49811 
1 1 1    3  -17    9 o   96.814   7.0660  785.482  108.359  921.876  188.328  717.981  132.486  100.640   11.967   90.993   9.2573 9.647453 15.12942 
1 1 1    3  -17   10 o   32.335   9.2137   92.971   49.824  131.365   77.019   65.341   65.337   37.747   11.637   29.017   10.702 8.729607 15.80992 
1 1 1    3  -17   11 o   21.847   8.6871   26.180   45.316   0.4093   63.912   52.233   64.262   22.108   9.6384   27.222   10.485 -5.113174 14.24163 
1 1 1    3  -17   12 o   27.810   9.3947   66.803   49.489   40.124   67.889   97.055   72.293   26.047   10.537   32.736   11.347 -6.689222 15.48482 
1 1 1    3  -17   13 o   41.580   12.019  172.206   84.211   34.119  313.945  182.912   87.415   38.944   18.519   42.724   12.215 -3.779392 22.18463 
1 1 1    3  -17   14 o   61.382   7.5722  331.278   72.564  345.500  102.436  316.952  102.807   59.668   11.174   56.515   11.786 3.152519 16.24119 
1 1 1    3  -17   15 o   62.570   7.5399  348.250   73.733  352.410  102.921  343.864  105.683   59.428   11.270   58.113   11.804 1.315273 16.32051 
1 1 1    3  -17   16 o   24.084   9.6833   43.969   56.950   60.873   80.694   27.194   80.385   27.296   11.314   24.602   10.765 2.693096 15.61717 
1 1 1    3  -16    0 o   59.920   7.2956  301.001   68.288  383.904  111.687  251.505   86.298   65.931   11.009   53.340   10.517 12.59094 15.22506 
1 1 1    3  -16    1 o   91.620   6.5495  692.896   95.080  949.439  178.629  591.479  112.312  104.403   10.887   83.625   8.5401 20.77811 13.83687 
1 1 1    3  -16    2 o   79.439   6.5372  521.602   82.096  654.670  141.771  454.470  100.697   86.847   10.444   73.072   8.8179 13.77427 13.66860 
1 1 1    3  -16    3 o  115.953   7.8154  1123.13  143.701  1224.07  235.596  1063.33  181.338  116.758   12.864  110.936   10.368 5.821892 16.52247 
1 1 1    3  -16    4 o   65.311   6.4178  353.312   65.992  387.700  102.909  329.295   86.003   66.803   9.9627   61.963   8.9623 4.840176 13.40071 
1 1 1    3  -16    5 o   65.609   6.6270  357.628   68.399  453.778  119.065  310.268   83.563   71.865   10.715   60.063   8.9997 11.80228 13.99290 
1 1 1    3  -16    6 o   22.979   8.6764   34.539   43.457   40.289   67.560   30.480   56.756   26.761   10.618   24.309   9.7044 2.451361 14.38439 
1 1 1    3  -16    7 o   37.113   8.3195  119.908   48.031  170.694   75.478   85.347   62.265   43.476   10.904   31.728   10.536 11.74833 15.16246 
1 1 1    3  -16    8 o   56.453   6.5851  266.263   58.181  323.204   93.531  230.324   74.307   60.621   10.023   51.261   9.4358 9.359909 13.76598 
1 1 1    3  -16    9 o   22.749   8.4215   36.100   40.535   57.685   60.013   17.990   54.969   27.819   10.257   22.592   9.3491 5.227100 13.87848 
1 1 1    3  -16   10 o   73.087   6.5403  445.099   75.437  548.858  126.858  388.336   93.830   78.863   10.334   66.963   9.0139 11.90018 13.71262 
1 1 1    3  -16   11 o   26.885   10.336   48.631   62.372   53.892   63.468 -99.8293  337.158   27.610   10.471   40.649   19.290 -13.03912 21.94830 
1 1 1    3  -16   12 o   44.931   8.1441  175.301   56.216  161.694   79.521  188.894   79.483   41.746   11.552   45.315   11.088 -3.568371 16.01160 
1 1 1    3  -16   13 o   59.500   7.2181  300.968   67.100  293.021   90.753  310.551   99.660   56.926   10.377   58.133   11.154 -1.206982 15.23466 
1 1 1    3  -16   14 o   25.001   9.2651   47.368   49.089   86.334   68.773   6.8929   70.091   31.373   11.055   23.388   10.145 7.984228 15.00462 
1 1 1    3  -16   15 o   24.441   10.539   15.958   74.735   0.0000   0.0000   15.958   74.735  ?   ?    24.441   10.539 0.000000 10.53906 
1 1 1    3  -16   16 o   19.482   8.5325   0.2749   50.601 -14.4460   67.709   18.898   76.156   21.007   9.4887   24.553   10.613 -3.546831 14.23633 
1 1 1    3  -16   17 o   31.733   10.108   99.298   57.631   72.661   76.906  133.414   87.034   28.762   11.355   35.246   12.434 -6.483305 16.83874 
1 1 1    3  -16   18 o   22.332   9.3340   30.017   55.577   48.728   83.223   14.955   74.667   26.216   11.209   23.008   10.208 3.208265 15.16101 
1 1 1    3  -15    0 o   65.207   6.3942  350.503   65.648  462.106  114.355  295.645   80.175   73.377   10.034   58.976   8.7918 14.40094 13.34060 
1 1 1    3  -15    1 o   60.445   6.0578  300.564   57.619  342.231   87.998  269.294   76.233   63.472   8.9398   56.244   8.7849 7.227928 12.53367 
1 1 1    3  -15    2 o   25.795   9.9058   41.032   57.247   41.032   57.247   0.0000   0.0000   25.795   9.9058  ?   ?  0.000000 9.905767 
1 1 1    3  -15    3 o   97.580   5.9133  778.143   91.601  829.175  141.672  741.482  120.077   99.176   9.0559   94.277   8.0628 4.899139 12.12508 
1 1 1    3  -15    4 o   77.067   6.0199  486.978   73.412  577.724  122.076  435.571   91.882   82.422   9.4571   72.046   8.1384 10.37611 12.47674 
1 1 1    3  -15    5 o   63.516   8.6791  342.203   85.626   0.0000   0.0000  342.203   85.626  ?   ?    63.516   8.6791 0.000000 8.679085 
1 1 1    3  -15    6 o   80.593   8.4903  547.157  107.498  568.003  297.251  544.021  115.302   71.052   22.990   79.995   9.2045 -8.942924 24.76437 
1 1 1    3  -15    7 o   80.108   6.3176  528.378   80.067  594.992  124.906  481.912  104.319   83.429   9.5589   75.361   8.8469 8.067978 13.02461 
1 1 1    3  -15    8 o   69.035   6.2226  393.125   67.782  457.244  111.197  355.215   85.503   72.810   9.8260   64.679   8.4934 8.130257 12.98795 
1 1 1    3  -15    9 o   51.286   6.6480  219.711   53.103  237.875   79.498  205.076   71.357   52.068   9.9348   48.407   9.5811 3.661343 13.80207 
1 1 1    3  -15   10 o   58.708   6.3511  286.431   58.524  256.374   82.263  317.233   83.277   53.997   9.9169   60.732   8.8576 -6.734955 13.29669 
1 1 1    3  -15   11 o   24.068   8.6938   42.800   42.799   31.017   60.596   54.529   60.456   24.822   9.9856   27.515   10.265 -2.692106 14.32073 
1 1 1    3  -15   12 o   56.228   6.8099  265.634   59.829  293.748   86.841  240.234   82.544   57.722   9.7816   51.794   10.354 5.928497 14.24348 
1 1 1    3  -15   13 o   28.191   10.264   61.323   59.832   63.353   60.667 -10.8690  361.814   28.518   10.343   43.732   20.514 -15.21409 22.97435 
1 1 1    3  -15   14 o   33.786   9.1691  101.555   50.674  111.129   71.013   91.621   72.332   35.169   11.222   32.716   11.349 2.452969 15.96051 
1 1 1    3  -15   15 o   89.999   7.0238  682.873  100.029  677.425  140.312  688.505  142.641   87.032   10.308   87.659   10.405 -0.6277924 14.64646 
1 1 1    3  -15   16 o   25.870   10.806   31.193   74.420   0.0000   0.0000   31.193   74.420  ?   ?    25.870   10.806 0.000000 10.80597 
1 1 1    3  -15   17 o   61.398   7.7970  331.775   74.635  344.037  102.795  318.104  108.540   59.762   11.195   56.270   12.425 3.491833 16.72508 
1 1 1    3  -15   18 o   28.612   10.122   75.198   57.713   89.261   77.591   57.781   86.347   30.872   11.607   28.313   11.717 2.558697 16.49283 
1 1 1    3  -15   19 o   42.875   9.8684  184.775   66.087  261.686  105.655  135.343   84.702   46.883   13.437   34.624   12.261 12.25901 18.19005 
1 1 1    3  -14    0 o   61.878   9.4069  324.605   89.919  344.037   95.058  159.337  277.223   63.636   9.6696   50.397   20.937 13.23843 23.06190 
1 1 1    3  -14    1 o   91.244   8.7925  693.904  126.378  692.058  138.367  703.195  310.373   90.696   9.7160   82.554   22.812 8.142250 24.79532 
1 1 1    3  -14    2 o   69.872   6.2626  399.541   69.055  466.954  113.013  359.375   87.235   74.316   9.7710   65.514   8.5522 8.802010 12.98511 
1 1 1    3  -14    3 o   72.909   6.1581  434.467   70.943  522.803  121.349  388.599   87.443   78.627   9.8953   68.283   8.1922 10.34379 12.84638 
1 1 1    3  -14    4 o   89.139   8.1316  658.921  114.341   0.0000   0.0000  658.921  114.341  ?   ?    89.139   8.1316 0.000000 8.131613 
1 1 1    3  -14    5 o  134.667   6.3842  1476.06  137.131  1551.98  212.978  1422.30  179.225  135.875   9.8952  130.851   8.6359 5.023834 13.13365 
1 1 1    3  -14    6 o   52.272   6.2294  225.305   50.914  252.710   78.101  205.051   67.143   54.386   9.3398   49.012   8.9172 5.373581 12.91313 
1 1 1    3  -14    7 o   32.186   7.8507   88.737   39.944  131.714   61.390   57.185   52.601   38.862   9.8816   27.453   9.6686 11.40955 13.82490 
1 1 1    3  -14    8 o   21.316   7.9270   29.823   35.997   61.285   54.121   4.8635   48.205   28.126   9.8135   20.270   8.5945 7.856585 13.04495 
1 1 1    3  -14    9 o   75.897   9.2756  490.256  109.951  186.814  286.187  542.801  119.091   50.312   21.115   79.762   9.5508 -29.45055 23.17454 
1 1 1    3  -14   10 o   27.683   8.1220   65.135   38.201   61.323   53.791   69.014   54.262   28.011   9.7829   29.151   9.8374 -1.140020 13.87374 
1 1 1    3  -14   11 o   70.388   6.1098  408.281   67.915  378.852   89.869  447.468  103.703   66.727   8.6472   72.312   9.1995 -5.584908 12.62556 
1 1 1    3  -14   12 o   20.521   8.1178   21.486   39.383   31.754   55.812   11.304   55.579   24.327   9.6511   22.095   9.2907 2.232187 13.39625 
1 1 1    3  -14   13 o   77.772   6.6050  502.772   81.159  542.964  121.935  470.805  108.746   78.939   9.9023   73.708   9.4687 5.230499 13.70080 
1 1 1    3  -14   14 o   56.586   7.0463  269.980   62.219  324.689   91.874  223.632   84.563   60.708   9.8238   49.598   10.979 11.10957 14.73269 
1 1 1    3  -14   15 o   34.067   9.1870  103.075   51.062   82.107   66.408  133.402   79.867   31.292   10.873   38.168   11.864 -6.876165 16.09309 
1 1 1    3  -14   16 o   90.869   6.8334  691.810   98.316  604.585  122.974  846.332  163.676   83.137   9.4411   97.312   10.723 -14.17565 14.28709 
1 1 1    3  -14   17 o   67.440   7.1759  388.519   76.004  369.238  101.862  412.735  114.157   63.525   10.414   66.643   11.132 -3.118420 15.24393 
1 1 1    3  -14   18 o   74.740   7.4756  484.961   87.922  464.840  117.289  510.772  132.839   70.226   10.818   72.555   11.891 -2.328468 16.07565 
1 1 1    3  -14   19 o   42.696   9.6743  173.606   64.358  219.576   91.204  128.012   90.829   45.989   12.224   35.333   12.677 10.65638 17.61040 
1 1 1    3  -14   20 o   44.664   9.8134  198.827   68.002  265.669  106.512  152.834   88.352   47.398   13.460   36.516   12.550 10.88241 18.40277 
1 1 1    3  -13    0 o   21.924   9.1038   11.164   52.379   9.2149   53.666   50.346  240.592   21.951   9.1732   44.649   19.074 -22.69797 21.16506 
1 1 1    3  -13    1 o   68.540   6.3265  382.680   68.382  408.690  109.733  366.166   87.436   69.757   10.161   66.493   8.4338 3.264175 13.20501 
1 1 1    3  -13    2 o  174.042   7.3905  2458.75  205.160  2615.96  322.692  2352.10  265.796  177.013   11.491  168.785   9.9166 8.228622 15.17859 
1 1 1    3  -13    3 o  135.732   7.9102  1504.37  170.511  1620.19  349.375  1468.15  195.357  135.871   16.457  133.524   9.2294 2.346344 18.86828 
1 1 1    3  -13    4 o  100.125   5.8579  811.520   93.143  888.019  149.772  763.272  118.943  103.685   9.1501   96.542   7.7906 7.142349 12.01739 
1 1 1    3  -13    5 o   78.515   5.8273  500.254   72.457  582.940  115.155  446.063   93.224   83.942   8.7285   73.520   8.0832 10.42131 11.89641 
1 1 1    3  -13    6 o   58.068   8.9742  283.051   80.438  316.803   87.014   84.709  210.932   61.439   9.1592   43.882   18.249 17.55626 20.41875 
1 1 1    3  -13    7 o   28.270   7.7670   67.406   36.100   72.669   54.270   63.229   48.347   30.028   9.8300   28.164   9.2809 1.864128 13.51904 
1 1 1    3  -13    8 o   81.791   6.2909  546.278   81.441  564.311  127.284  533.777  105.972   81.745   9.9686   80.114   8.4190 1.631371 13.04812 
1 1 1    3  -13    9 o   18.494   7.3749   15.066   32.746  -9.2119   46.215   39.544   46.405   18.526   8.1329   24.309   9.0083 -5.783373 12.13647 
1 1 1    3  -13   10 o   79.261   5.8902  513.461   73.933  502.278  103.435  525.143  105.718   77.383   8.5215   79.148   8.5077 -1.765633 12.04146 
1 1 1    3  -13   11 o  109.512   10.641  1030.81  183.531   0.0000   0.0000  1030.81  183.531  ?   ?   109.512   10.641 0.000000 10.64145 
1 1 1    3  -13   12 o   68.764   6.2765  389.910   68.082  420.372  101.346  364.855   91.910   70.117   9.2907   65.363   9.0594 4.753410 12.97653 
1 1 1    3  -13   13 o   18.125   7.6016   6.3881   37.049 -14.1615   49.760   31.953   55.501   18.684   8.3095   24.365   9.6373 -5.680883 12.72504 
1 1 1    3  -13   14 o  104.014   7.0939  900.434  116.989  915.373  171.652  887.477  159.869  102.258   10.682  101.195   10.037 1.063194 14.65758 
1 1 1    3  -13   15 o   91.270   6.9581  695.024  100.530  725.388  146.497  667.998  138.208   90.972   10.276   87.398   10.100 3.573967 14.40906 
1 1 1    3  -13   16 o   82.779   9.6064  597.372  124.479  615.397  132.041  453.378  373.201   83.669   10.098   58.660   24.324 25.00943 26.33722 
1 1 1    3  -13   17 o   74.422   7.0029  465.634   82.151  466.954  114.022  464.208  118.462   72.593   10.123   72.020   10.632 0.5727081 14.68050 
1 1 1    3  -13   18 o   21.680   8.9359   19.368   49.943   5.2329   65.614   38.837   77.006   22.693   9.8300   27.051   11.117 -4.357790 14.83940 
1 1 1    3  -13   19 o   68.172   7.6475  405.098   81.722  407.528  111.937  402.325  119.585   65.493   11.113   64.094   12.142 1.399384 16.45965 
1 1 1    3  -13   20 o   46.611   9.5374  204.973   68.517  211.527   92.319  196.936  102.233   44.907   12.454   42.408   13.458 2.499718 18.33592 
1 1 1    3  -13   21 o   26.854   10.348   65.535   62.630  136.737   96.457   13.636   82.351   34.471   12.945   23.830   10.638 10.64008 16.75520 
1 1 1    3  -12    0 o   44.651   6.8819  164.254   47.438  190.045   70.426  142.834   64.183   47.527   9.6204   41.085   9.9090 6.441559 13.81084 
1 1 1    3  -12    1 o  149.779   6.1760  1803.30  147.545  2048.43  253.355  1677.50  181.499  158.302   10.087  143.882   7.9393 14.41960 12.83636 
1 1 1    3  -12    2 o  156.579   8.3110  1988.39  206.822  1844.56  320.562  2090.95  270.700  148.695   13.669  159.721   10.687 -11.02647 17.35126 
1 1 1    3  -12    3 o  303.760   13.050  7620.96  632.277  8706.61  1390.56  7338.00  709.906  304.004   29.031  296.035   15.085 7.968414 32.71573 
1 1 1    3  -12    4 o   80.903   5.2473  527.295   67.347  562.637  101.242  499.243   90.198   83.110   7.7258   78.337   7.3029 4.772163 10.63109 
1 1 1    3  -12    6 o  145.251   6.9005  1703.28  159.869  1634.53  221.763  1777.67  230.680  141.059   9.9196  147.146   9.8860 -6.087524 14.00475 
1 1 1    3  -12    7 o  197.138   8.0042  3157.22  251.683  3170.48  361.051  3144.68  351.029  195.260   11.646  194.657   11.355 0.6029510 16.26545 
1 1 1    3  -12    8 o   88.054   17.910  702.057  242.974   0.0000   0.0000  702.057  242.974  ?   ?    88.054   17.910 0.000000 17.90972 
1 1 1    3  -12    9 o   39.575   7.0561  130.870   42.908  142.184   61.539  120.166   59.857   40.735   9.6243   37.457   9.8774 3.277710 13.79096 
1 1 1    3  -12   10 o   96.449   5.7557  755.134   88.141  704.460  116.182  823.848  135.291   92.404   7.9604   99.714   8.5903 -7.309372 11.71158 
1 1 1    3  -12   11 o   91.862   6.3276  689.608   92.147  704.495  137.907  677.600  123.854   91.458   9.5966   90.090   8.7287 1.368835 12.97249 
1 1 1    3  -12   12 o  119.905   9.3023  1209.34  176.514   0.0000   0.0000  1209.34  176.514  ?   ?   119.905   9.3023 0.000000 9.302279 
1 1 1    3  -12   13 o   98.989   6.9027  808.641  108.304  752.215  138.244  898.301  174.265   94.167   9.3268  101.914   10.889 -7.747116 14.33725 
1 1 1    3  -12   14 o   46.470   7.1442  181.895   51.259  228.030   76.024  143.441   69.408   51.152   9.6723   40.148   10.660 11.00409 14.39402 
1 1 1    3  -12   15 o   89.262   6.8032  660.964   96.131  663.848  135.867  658.073  136.033   87.632   9.8936   87.203   9.9588 0.4286880 14.03787 
1 1 1    3  -12   16 o  100.353   7.1935  841.160  114.380  842.208  160.675  840.084  162.863   98.047   10.434   97.774   10.614 0.2729492 14.88376 
1 1 1    3  -12   17 o   32.162   10.869   88.540   66.241   90.724   67.366   24.762  364.013   32.496   10.961   44.897   20.901 -12.40100 23.60093 
1 1 1    3  -12   18 o   22.610   9.0668   25.932   49.786   10.796   65.440   46.732   76.713   23.398   9.9703   28.134   11.264 -4.736427 15.04303 
1 1 1    3  -12   19 o   54.764   7.9105  260.585   67.094  219.088   87.032  321.376  105.339   48.032   11.510   58.300   11.734 -10.26744 16.43729 
1 1 1    3  -12   20 o   45.380   9.6162  190.973   67.442  177.140   88.176  210.471  104.689   41.918   12.351   44.821   13.518 -2.903038 18.31122 
1 1 1    3  -12   21 o   27.980   10.532   68.402   63.925   70.466   85.360   65.767   96.460   29.330   11.833   29.561   12.321 -0.2307987 17.08302 
1 1 1    3  -11    0 o  198.089   7.9193  3157.40  250.215  3296.84  382.193  3052.80  331.014  200.937   11.979  193.774   10.752 7.162537 16.09699 
1 1 1    3  -11    1 o  110.865   6.2872  988.730  110.719  1724.25  368.663  915.812  116.078  143.553   16.395  106.595   6.8638 36.95850 17.77373 
1 1 1    3  -11    2 o  103.317   9.7449  869.848  158.692   0.0000   0.0000  869.848  158.692  ?   ?   103.317   9.7449 0.000000 9.744920 
1 1 1    3  -11    3 o  149.378   9.0897  1806.76  215.542  1743.76  303.828  1870.58  305.826  145.520   13.235  150.897   12.828 -5.376694 18.43137 
1 1 1    3  -11    4 o   63.614   5.5051  326.573   55.307  410.053   84.515  264.044   73.145   71.012   7.5787   56.663   8.3428 14.34917 11.27117 
1 1 1    3  -11    5 o  170.035   6.9053  2322.95  187.279  2320.73  264.305  2325.20  265.403  169.036   9.8456  169.189   9.8777 -0.1532593 13.94655 
1 1 1    3  -11    6 o  186.145   7.4233  2789.22  220.402  2985.33  348.250  2658.19  284.668  191.028   11.483  180.809   9.9085 10.21872 15.16687 
1 1 1    3  -11    7 o  186.901   7.2826  2813.88  217.102  2869.62  318.006  2765.23  297.114  187.387   10.684  184.151   10.155 3.235703 14.73985 
1 1 1    3  -11    8 o   95.316   5.6821  732.246   85.993  713.756  118.261  752.992  125.268   93.618   7.9965   96.111   8.2515 -2.493332 11.49049 
1 1 1    3  -11    9 o   49.163   5.9588  197.337   45.772  175.978   61.543  223.776   68.473   45.788   8.7457   51.819   8.5850 -6.031292 12.25517 
1 1 1    3  -11   10 o   21.625   8.6196   20.341   44.714   19.194   45.979   40.330  191.921   21.708   8.7103   40.511   17.161 -18.80354 19.24541 
1 1 1    3  -11   11 o   48.816   7.4074  198.132   55.865  825.949  181.835  132.697   58.704   98.581   11.799   39.362   9.4663 59.21964 15.12676 
1 1 1    3  -11   12 o   36.372   7.3136  111.725   40.958  103.244   57.000  120.779   58.893   34.725   9.8412   37.419   9.7642 -2.694237 13.86319 
1 1 1    3  -11   13 o   91.077   6.3316  678.862   91.408  666.450  131.043  690.624  127.569   88.907   9.3825   90.748   8.9290 -1.840492 12.95211 
1 1 1    3  -11   14 o   69.150   6.3983  393.991   69.771  382.489   95.155  407.365  102.609   67.038   9.1371   69.009   9.5805 -1.971115 13.23907 
1 1 1    3  -11   15 o   51.238   6.8002  219.252   54.202  287.456   84.197  170.983   70.831   57.701   9.4776   43.968   10.283 13.73267 13.98472 
1 1 1    3  -11   16 o   52.328   7.0789  230.079   57.567  233.314   80.404  226.676   82.459   51.417   10.164   50.474   10.581 0.9429359 14.67185 
1 1 1    3  -11   17 o   76.078   6.7933  482.348   81.566  546.135  124.890  434.902  107.711   79.012   10.144   70.593   9.8331 8.419479 14.12776 
1 1 1    3  -11   18 o   25.739   10.314   35.807   64.367   43.728   65.297 -236.4035  382.787   26.693   10.487   40.150   19.438 -13.45698 22.08652 
1 1 1    3  -11   19 o   65.739   7.5086  366.861   77.319  412.893  111.639  324.427  107.188   67.841   10.669   59.304   11.747 8.536350 15.86917 
1 1 1    3  -11   20 o   38.889   12.971  147.545   94.332   0.0000   0.0000  147.545   94.332  ?   ?    38.889   12.971 0.000000 12.97104 
1 1 1    3  -11   21 o   32.703   10.790  101.157   65.337  123.567   85.671   69.999  101.016   35.457   12.348   30.911   12.721 4.545856 17.72851 
1 1 1    3  -11   22 o   44.670   11.320  206.873   80.758  243.395  105.956  156.247  124.749   46.065   13.530   36.579   14.455 9.486324 19.79901 
1 1 1    3  -10    0 o  174.189   7.0136  2431.92  194.862  2674.98  319.791  2288.38  245.757  181.683   11.088  168.427   9.1827 13.25627 14.39705 
1 1 1    3  -10    1 f   66.391   7.1564  357.357   74.585   0.0000   0.0000  357.357   74.585  ?   ?    66.391   7.1564 0.000000 7.156427 
1 1 1    3  -10    3 o  192.590   7.3108  2974.23  224.577  3248.94  369.770  2813.68  282.685  200.131   11.634  186.730   9.5229 13.40097 15.03442 
1 1 1    3  -10    4 o  211.715   7.9234  3598.73  267.566  3835.11  425.385  3443.98  344.177  217.198   12.330  206.339   10.492 10.85957 16.18979 
1 1 1    3  -10    5 o  164.278   6.6423  2163.10  174.046  2222.27  257.275  2113.17  236.331  165.749   9.7748  161.747   9.1985 4.002167 13.42234 
1 1 1    3  -10    6 o  199.701   11.028  3237.36  349.920  3483.46  573.761  3091.62  441.539  204.384   17.777  193.952   14.375 10.43195 22.86203 
1 1 1    3  -10    7 o   49.957   7.7145  205.244   59.491   0.0000   0.0000  205.244   59.491  ?   ?    49.957   7.7145 0.000000 7.714466 
1 1 1    3  -10    8 o   90.180   5.2157  653.485   74.702  611.875   97.983  711.243  115.440   86.962   7.1267   93.677   7.7969 -6.714996 10.56318 
1 1 1    3  -10    9 o   74.020   5.8501  442.374   68.505  436.712  101.219  447.159   93.056   72.962   8.8808   74.031   8.0084 -1.068497 11.95837 
1 1 1    3  -10   10 f   88.903   6.1744  638.706   87.012  629.298  125.796  647.335  120.484   87.565   9.1416   88.966   8.5978 -1.401321 12.54949 
1 1 1    3  -10   11 o   25.444   8.1159   51.645   37.144   50.411   51.501   52.984   53.622   26.712   9.5498   27.312   9.7466 -0.5995922 13.64531 
1 1 1    3  -10   12 o  179.063   8.5886  2623.98  245.297  3924.07  702.897  2443.69  261.754  204.545   21.884  172.030   9.5774 32.51482 23.88797 
1 1 1    3  -10   13 o  148.752   7.3011  1805.67  173.229  1617.76  226.838  2068.60  268.318  138.913   10.311  156.805   10.794 -17.89192 14.92751 
1 1 1    3  -10   14 o  131.127   7.1568  1411.99  149.119  1305.58  204.850  1531.94  217.489  124.073   10.448  134.638   10.203 -10.56475 14.60408 
1 1 1    3  -10   15 o   19.065   7.8421   11.242   38.366   38.655   52.335 -20.6081   56.410   24.867   9.4897   19.545   8.7588 5.321451 12.91395 
1 1 1    3  -10   16 o   18.631   7.8517   5.5109   39.840   17.356   53.478  -9.2626   59.723   22.465   9.2516   21.025   9.2374 1.439375 13.07372 
1 1 1    3  -10   17 o   93.097   7.4751  724.071  110.063  789.123  159.775  665.323  151.835   95.022   10.730   86.827   11.226 8.195198 15.52936 
1 1 1    3  -10   18 o   59.206   7.5457  296.689   69.638  413.218  109.903  218.519   90.015   68.419   10.398   48.786   11.715 19.63244 15.66429 
1 1 1    3  -10   19 o   77.188   7.3265  501.041   89.120  518.413  124.536  482.806  127.589   76.564   10.472   73.302   11.274 3.262230 15.38727 
1 1 1    3  -10   20 o   22.072   9.3045   12.790   55.972   15.096   70.461   8.8448   92.146   24.397   10.370   26.660   11.599 -2.263510 15.55836 
1 1 1    3  -10   21 o   30.711   12.686   61.564  100.942   0.0000   0.0000   61.564  100.942  ?   ?    30.711   12.686 0.000000 12.68576 
1 1 1    3  -10   22 o   23.811   10.063   24.244   65.744   37.599   82.517   1.0316  108.787   26.686   11.276   26.712   12.050 -0.2552414E-01 16.50313 
1 1 1    3  -10   23 o   62.058   10.170  381.118   97.174  407.203  133.626  351.841  141.566   58.371   14.433   51.543   15.759 6.828598 21.36951 
1 1 1    3   -9    0 o  249.344   10.814  5003.27  430.098  4805.30  686.757  5131.02  551.688  241.857   17.930  251.435   13.809 -9.578293 22.63140 
1 1 1    3   -9    1 o  184.972   10.394  2759.87  305.417   0.0000   0.0000  2759.87  305.417  ?   ?   184.972   10.394 0.000000 10.39404 
1 1 1    3   -9    2 f  212.680   11.090  3651.42  374.907  6704.33  1268.21  3359.08  392.447  279.863   28.823  203.720   12.133 76.14317 31.27219 
1 1 1    3   -9    3 o   81.514   6.7834  535.471   87.395  481.993  100.942  695.553  174.646   77.087   8.3428   92.078   12.191 -14.99142 14.77258 
1 1 1    3   -9    4 o  190.448   7.3923  2905.57  224.554  2963.87  329.458  2854.99  306.877  191.564   10.827  188.121   10.266 3.442627 14.92020 
1 1 1    3   -9    5 o  324.447   11.772  8495.79  609.208  8595.77  886.106  8406.17  838.929  323.749   17.222  320.529   16.465 3.219788 23.82600 
1 1 1    3   -9    6 o  116.387   5.8917  1086.60  109.017  1104.58  158.982  1070.65  149.777  116.973   8.5810  115.214   8.2039 1.759499 11.87171 
1 1 1    3   -9    7 o  265.039   9.8214  5658.76  415.194  5864.60  626.960  5497.97  554.111  267.770   14.736  259.798   13.418 7.971954 19.92970 
1 1 1    3   -9    8 o  197.900   15.599  3231.45  488.403   0.0000   0.0000  3231.45  488.403  ?   ?   197.900   15.599 0.000000 15.59914 
1 1 1    3   -9    9 o  205.873   8.8750  3416.95  291.432  3051.78  370.401  4010.38  472.180  193.326   12.072  221.119   13.452 -27.79282 18.07473 
1 1 1    3   -9   10 o  147.054   7.3173  1739.83  171.631  1709.62  271.364  1759.97  221.579  144.284   11.898  147.173   9.4897 -2.889267 15.21861 
1 1 1    3   -9   11 o  179.221   8.4920  2599.31  242.753  2794.90  449.208  2518.63  288.508  182.159   15.612  175.516   10.351 6.643143 18.73163 
1 1 1    3   -9   12 o  152.780   7.8883  1897.35  191.573  2195.76  378.725  1794.75  222.080  160.615   14.955  147.970   9.4590 12.64478 17.69548 
1 1 1    3   -9   13 o   52.543   6.3656  226.376   52.260  209.333   71.166  246.324   76.991   49.749   9.3107   54.085   9.2575 -4.336254 13.12981 
1 1 1    3   -9   14 o   35.880   7.5110  108.911   41.606   95.439   57.779  123.419   59.962   33.588   10.023   37.852   9.8404 -4.263180 14.04626 
1 1 1    3   -9   15 o   55.641   6.8470  256.533   59.485  266.320   85.563  247.378   82.755   55.600   10.017   53.522   10.063 2.077515 14.19863 
1 1 1    3   -9   16 o   66.449   6.5835  364.750   68.859  362.816   95.107  366.881   99.827   65.132   9.4293   65.287   9.8966 -0.1554489 13.66945 
1 1 1    3   -9   17 o   67.183   6.7984  374.576   71.847  352.085   95.019  404.601  109.787   63.904   9.6205   68.160   10.430 -4.256912 14.18954 
1 1 1    3   -9   18 o   61.032   7.1622  312.367   68.397  325.502   94.418  297.862   99.217   60.950   10.063   57.660   11.192 3.290337 15.05085 
1 1 1    3   -9   19 o   26.893   10.677   41.753   68.351   41.753   68.351   0.0000   0.0000   26.893   10.677  ?   ?  0.000000 10.67674 
1 1 1    3   -9   20 o   47.774   9.2859  201.231   68.210  224.047   91.030  172.018  103.002   49.221   11.757   42.670   13.505 6.550831 17.90518 
1 1 1    3   -9   21 o  100.161   7.8623  860.507  124.598  877.977  174.202  842.208  178.286   97.564   11.410   94.819   12.061 2.745308 16.60308 
1 1 1    3   -9   22 o   38.741   11.007  145.361   71.213  150.963   92.731  137.306  111.184   38.664   12.859   37.210   13.913 1.454350 18.94525 
1 1 1    3   -9   23 o   35.073   11.781  128.797   77.814   82.432   98.861  204.292  126.152   30.643   12.594   40.790   14.896 -10.14746 19.50704 
1 1 1    3   -8    0 o   73.184   5.4558  430.482   63.228  418.138   87.436  444.012   91.541   71.831   7.7546   74.027   7.8736 -2.196419 11.05109 
1 1 1    3   -8    1 o  181.298   7.0107  2631.44  202.731  2801.66  318.867  2515.96  262.651  186.279   10.778  176.769   9.3488 9.510345 14.26762 
1 1 1    3   -8    2 o  154.766   6.1323  1915.90  151.378  1973.98  224.628  1867.58  204.893  156.568   9.0332  152.367   8.4641 4.201035 12.37901 
1 1 1    3   -8    3 o  192.457   7.3878  2966.46  226.786  3037.11  335.372  2906.93  307.842  193.960   10.884  189.886   10.201 4.073929 14.91782 
1 1 1    3   -8    4 o  140.077   5.7576  1568.78  128.640  1622.01  192.318  1525.67  173.051  141.970   8.5325  137.763   7.9086 4.207001 11.63399 
1 1 1    3   -8    5 o   95.793   6.9955  738.404  106.147  789.773  150.581  687.668  149.652   98.700   9.6900   91.913   10.390 6.787109 14.20769 
1 1 1    3   -8    6 o   90.069   7.7084  654.670  109.674  654.670  109.674   0.0000   0.0000   90.069   7.7084  ?   ?  0.000000 7.708434 
1 1 1    3   -8    7 o  285.809   12.161  6594.88  554.370  6506.79  928.243  6643.72  691.170  279.871   20.946  285.498   15.233 -5.626617 25.89930 
1 1 1    3   -8    8 o   81.661   5.4357  535.646   70.396  445.167   91.353  667.925  110.457   74.089   7.8499   90.943   7.6867 -16.85389 10.98668 
1 1 1    3   -8    9 o  306.283   23.826  7983.90  1154.83   0.0000   0.0000  7983.90  1154.83  ?   ?   306.283   23.826 0.000000 23.82643 
1 1 1    3   -8   10 f   61.578   5.8735  306.480   56.989  341.761   89.499  282.418   73.910   64.537   8.9341   58.719   8.1077 5.817635 12.06452 
1 1 1    3   -8   11 o  204.678   9.2040  3385.84  300.482  3973.66  657.976  3230.95  337.759  216.240   19.279  199.222   10.668 17.01796 22.03385 
1 1 1    3   -8   12 o  164.843   9.3433  2211.81  244.652  2477.03  415.025  2070.56  302.871  171.647   15.320  158.402   12.079 13.24501 19.50886 
1 1 1    3   -8   13 o   54.608   6.7257  244.238   57.343  255.752   80.037  232.095   82.198   55.248   9.4204   52.372   10.207 2.876453 13.88974 
1 1 1    3   -8   14 o  138.478   8.3046  1572.24  182.581  1662.47  281.089  1506.38  240.137  139.899   12.736  133.971   11.344 5.927460 17.05608 
1 1 1    3   -8   15 o   28.498   8.5495   67.813   41.956   84.790   57.997   49.175   60.768   31.977   10.135   27.403   10.278 4.573553 14.43467 
1 1 1    3   -8   16 o   80.160   9.8286  546.460  123.033   0.0000   0.0000  546.460  123.033  ?   ?    80.160   9.8286 0.000000 9.828607 
1 1 1    3   -8   17 f  107.479   7.4169  957.196  126.371  1099.10  208.440  874.726  158.905  112.096   11.837  101.210   9.9731 10.88589 15.47827 
1 1 1    3   -8   18 o  111.769   7.6695  1041.66  135.899  1038.13  189.089  1045.44  195.450  109.122   11.015  109.195   11.390 -0.7239532E-01 15.84434 
1 1 1    3   -8   19 o   69.469   7.1587  404.096   78.185  405.983  106.819  401.918  114.748   68.077   10.147   67.165   11.099 0.9126129 15.03844 
1 1 1    3   -8   20 o  113.927   8.2102  1098.06  148.193  1483.62  288.042  959.271  172.819  125.139   14.712  104.577   10.503 20.56191 18.07599 
1 1 1    3   -8   21 o   22.420   9.4309   13.937   57.305   39.281   74.162 -23.6160   90.275   27.082   10.993   24.370   10.987 2.711416 15.54233 
1 1 1    3   -8   22 o   85.435   12.834  711.406  169.483   0.0000   0.0000  711.406  169.483  ?   ?    85.435   12.834 0.000000 12.83394 
1 1 1    3   -8   23 o   92.113   8.5916  763.601  124.774  853.589  185.201  688.806  168.844   91.067   13.129   81.235   13.505 9.831863 18.83535 
1 1 1    3   -7    0 o  106.425   4.9218  905.579   83.549  889.232  114.753  924.021  121.881  105.112   6.8826  107.114   7.1753 -2.002861 9.942531 
1 1 1    3   -7    1 o  104.548   4.9658  874.024   82.808  858.831  115.244  890.241  119.065  103.262   7.0390  105.126   7.1432 -1.864418 10.02858 
1 1 1    3   -7    2 f  263.533   9.4963  5592.10  399.167  5691.53  585.798  5505.91  545.381  264.061   13.958  260.027   13.193 4.034454 19.20616 
1 1 1    3   -7    3 o  112.086   4.9722  1004.47   88.892  1013.68  128.304  995.966  123.271  112.215   7.2065  111.258   6.9818 0.9567566 10.03391 
1 1 1    3   -7    4 o  149.890   5.9244  1797.74  141.640  1703.01  181.471  1945.42  226.573  145.497   7.8487  155.298   9.1878 -9.800949 12.08377 
1 1 1    3   -7    5 o  131.515   5.6527  1383.19  118.576  1436.99  178.524  1340.72  158.620  133.565   8.4230  129.098   7.7389 4.467682 11.43844 
1 1 1    3   -7    6 o   65.545   5.4059  345.734   56.012  446.549  102.219  302.474   66.960   74.088   8.8235   61.073   7.0003 13.01519 11.26315 
1 1 1    3   -7    7 o  255.872   10.107  5261.62  412.473  7072.60  1197.05  5017.63  439.381  289.381   26.219  249.686   11.033 39.69460 28.44569 
1 1 1    3   -7    8 o  190.954   8.5372  2924.71  260.024  2944.48  450.829  2914.86  318.303  189.910   15.005  190.064   10.541 -0.1538544 18.33783 
1 1 1    3   -7    9 o  197.402   8.2897  3126.84  261.012  4421.59  771.634  2959.56  277.361  229.984   21.276  191.935   9.0599 38.04872 23.12501 
1 1 1    3   -7   10 o  203.280   15.952  3403.79  513.067   0.0000   0.0000  3403.79  513.067  ?   ?   203.280   15.952 0.000000 15.95194 
1 1 1    3   -7   11 o  211.584   11.483  3641.26  386.081  3812.70  594.152  3515.97  507.932  213.783   17.580  206.236   15.555 7.547760 23.47411 
1 1 1    3   -7   12 o  159.294   9.0972  2057.23  230.181  2249.41  376.082  1942.12  291.067  164.601   14.472  153.846   11.955 10.75507 18.77128 
1 1 1    3   -7   13 o  173.292   9.7958  2451.50  269.650  2437.20  377.097  2466.47  385.735  170.778   13.966  171.666   14.216 -0.8877258 19.92810 
1 1 1    3   -7   14 f   36.804   10.419  114.544   63.930  114.544   63.930   0.0000   0.0000   36.804   10.419  ?   ?  0.000000 10.41940 
1 1 1    3   -7   15 o   40.624   7.6479  138.736   47.737  120.803   63.514  162.019   72.369   37.540   10.298   43.313   10.569 -5.773689 14.75596 
1 1 1    3   -7   16 o   58.931   6.8578  286.933   63.255  333.794   93.548  247.460   85.858   62.630   9.6764   53.479   10.440 9.151493 14.23471 
1 1 1    3   -7   17 o   56.276   7.2703  264.274   63.734  355.012  100.501  203.236   82.429   64.161   10.159   47.946   11.011 16.21495 14.98125 
1 1 1    3   -7   18 o   45.497   8.3961  177.399   58.685  209.333   82.713  145.029   83.277   48.531   10.946   40.308   12.034 8.223240 16.26781 
1 1 1    3   -7   19 o   44.149   8.6349  168.875   58.628  208.845   81.955  126.981   83.904   48.260   10.904   37.838   12.211 10.42216 16.37105 
1 1 1    3   -7   20 o   52.572   11.321  250.549   92.121  250.549   92.121   0.0000   0.0000   52.572   11.321  ?   ?  0.000000 11.32061 
1 1 1    3   -7   21 o   86.647   7.8614  635.502  107.465  858.467  187.755  526.868  131.055   96.912   12.433   76.760   11.020 20.15132 16.61408 
1 1 1    3   -7   22 o   43.595   14.153  192.911  112.592   0.0000   0.0000  192.911  112.592  ?   ?    43.595   14.153 0.000000 14.15333 
1 1 1    3   -7   23 o   53.155   10.163  264.767   83.022  317.454  113.181  203.398  122.152   55.791   12.965   43.056   14.759 12.73509 19.64498 
1 1 1    3   -7   24 o   27.143   11.311   53.739   81.278   10.837  103.907  121.372  130.463   25.951   11.735   33.952   14.253 -8.000767 18.46271 
1 1 1    3   -6    0 o   86.921   4.4732  605.724   61.806  646.713   93.391  573.783   82.443   89.555   6.5842   84.386   6.1678 5.169075 9.021874 
1 1 1    3   -6    1 o   43.952   4.3764  155.977   30.272  184.867   46.102  134.078   40.138   47.626   6.2172   40.397   6.4459 7.229126 8.955657 
1 1 1    3   -6    2 o   37.680   6.4910  117.060   37.603  137.794   65.227  106.739   46.020   40.506   10.124   35.718   8.2449 4.787075 13.05647 
1 1 1    3   -6    3 o  255.107   9.4615  5251.79  384.987  5326.94  559.347  5184.15  530.691  254.896   13.809  251.712   13.265 3.184006 19.14835 
1 1 1    3   -6    4 o  160.794   6.3682  2072.37  163.324  2070.12  229.597  2074.67  232.377  160.053   9.0305  160.205   9.1317 -0.1526489 12.84284 
1 1 1    3   -6    5 o  175.434   7.8784  2471.81  220.455  2412.00  360.690  2507.49  278.538  171.718   13.272  176.057   9.9598 -4.338959 16.59347 
1 1 1    3   -6    6 o  195.292   15.301  3128.20  472.797  3128.20  472.797   0.0000   0.0000  195.292   15.301  ?   ?  0.000000 15.30072 
1 1 1    3   -6    7 o  309.541   13.108  7749.52  647.181  7596.94  1071.65  7837.11  811.969  301.725   22.428  309.618   16.501 -7.892365 27.84429 
1 1 1    3   -6    8 o   90.367   6.3855  656.491   91.446  656.288  129.223  656.695  129.427   89.980   9.1303   90.006   9.1424 -0.2624512E-01 12.92070 
1 1 1    3   -6    9 o   83.344   6.3485  558.912   83.759  695.797  146.532  492.480  102.080   92.503   10.095   77.934   8.3415 14.56895 13.09563 
1 1 1    3   -6   10 o  150.006   8.6413  1812.55  205.881  1851.07  301.093  1778.72  282.148  150.758   12.638  147.900   12.065 2.858002 17.47273 
1 1 1    3   -6   11 o  168.402   9.4482  2290.90  252.757  2448.58  399.905  2186.00  326.166  172.610   14.664  163.678   12.590 8.932159 19.32732 
1 1 1    3   -6   12 o  178.200   9.9437  2574.67  281.506  2733.11  440.925  2465.65  365.750  181.605   15.366  173.244   13.339 8.360641 20.34793 
1 1 1    3   -6   13 o   61.925   6.6446  311.663   64.603  338.915   95.599  288.757   87.644   63.980   9.6695   58.958   9.6542 5.022423 13.66397 
1 1 1    3   -6   14 o  105.377   7.1214  900.627  118.994  910.495  169.261  890.984  167.321  105.038   10.233  103.899   10.229 1.139206 14.46885 
1 1 1    3   -6   15 o  189.553   10.658  2984.10  320.939  3312.74  541.633  2806.28  398.413  193.158   17.780  181.324   13.881 11.83405 22.55680 
1 1 1    3   -6   16 o   30.374   8.7701   77.882   44.860  107.715   62.689   46.573   64.222   35.515   10.400   27.523   10.510 7.992018 14.78603 
1 1 1    3   -6   17 o   90.732   10.174  700.594  144.695   0.0000   0.0000  700.594  144.695  ?   ?    90.732   10.174 0.000000 10.17350 
1 1 1    3   -6   18 o  103.552   7.4008  888.184  121.431  1084.46  212.266  792.700  148.049  111.141   12.173   96.491   9.7535 14.65057 15.59853 
1 1 1    3   -6   19 o   51.072   8.0393  221.944   63.324  225.591   86.767  217.787   92.628   50.205   11.128   48.961   11.963 1.243992 16.33817 
1 1 1    3   -6   20 o   44.326   9.2410  172.402   63.218  180.717   85.762  162.507   93.554   44.403   11.877   42.014   12.803 2.388935 17.46430 
1 1 1    3   -6   21 o   62.213   8.3393  331.135   80.669  396.553  118.996  275.506  109.733   66.178   11.701   54.246   12.875 11.93177 17.39817 
1 1 1    3   -6   22 o   82.203   8.0494  580.848  104.186  739.127  169.423  484.595  132.120   88.873   12.280   72.088   11.906 16.78529 17.10418 
1 1 1    3   -6   23 o   37.535   11.429  136.486   74.574  187.708  101.691   76.888  109.689   42.680   13.407   32.318   13.273 10.36249 18.86579 
1 1 1    3   -6   24 o  108.794   9.5127  1113.64  163.414  1577.92  319.177  948.703  190.238  107.990   19.236   94.700   12.933 13.28976 23.17881 
1 1 1    3   -5    0 o   39.744   6.1282  129.477   37.600   0.0000   0.0000  129.477   37.600  ?   ?    39.744   6.1282 0.000000 6.128234 
1 1 1    3   -5    1 o  159.252   6.2379  2032.27  158.448  2183.54  252.365  1933.83  203.574  164.248   9.6758  154.853   8.2720 9.395462 12.72975 
1 1 1    3   -5    2 o  294.134   10.728  6999.17  503.294  6924.06  698.674  7080.19  725.621  290.148   15.149  293.158   15.574 -3.009857 21.72691 
1 1 1    3   -5    3 o  123.990   5.2593  1230.46  104.011  1253.88  150.669  1209.14  143.761  124.692   7.6121  122.478   7.3936 2.214043 10.61178 
1 1 1    3   -5    4 o  119.944   10.472  1173.07  198.328   0.0000   0.0000  1173.07  198.328  ?   ?   119.944   10.472 0.000000 10.47165 
1 1 1    3   -5    5 o  171.828   7.5665  2372.63  207.374  2864.81  482.279  2261.00  229.692  185.554   16.466  167.330   8.6355 18.22444 18.59334 
1 1 1    3   -5    6 o  123.020   7.4569  1219.37  145.629  1215.35  204.927  1223.48  206.988  122.180   10.621  122.574   10.694 -0.3939209 15.07242 
1 1 1    3   -5    7 o  244.299   13.025  4852.85  505.703  4945.94  741.691  4771.97  691.308  243.926   19.219  240.083   18.188 3.843948 26.46064 
1 1 1    3   -5    8 o  199.698   10.761  3219.43  341.487  3703.76  612.109  3000.57  411.471  211.917   18.288  192.094   13.516 19.82304 22.74054 
1 1 1    3   -5    9 o  304.231   15.782  7536.94  763.212  8592.80  1374.31  7066.09  917.740  318.569   27.311  292.836   19.764 25.73267 33.71198 
1 1 1    3   -5   10 o  131.782   7.9026  1396.84  165.341  1547.03  271.229  1308.02  208.577  137.880   12.468  127.108   10.378 10.77158 16.22219 
1 1 1    3   -5   11 o   39.536   10.325  130.559   65.821   0.0000   0.0000  130.559   65.821  ?   ?    39.536   10.325 0.000000 10.32535 
1 1 1    3   -5   12 o  264.412   13.969  5720.71  587.048  6478.33  1039.00  5365.42  711.503  274.910   23.934  254.128   17.663 20.78116 29.74578 
1 1 1    3   -5   13 o  193.185   10.557  3036.33  324.054  3641.98  616.835  2805.46  380.842  207.341   18.858  184.726   13.009 22.61531 22.90942 
1 1 1    3   -5   14 o  193.742   10.637  3074.08  327.435  3698.07  626.530  2839.61  384.057  206.683   19.226  184.934   13.105 21.74957 23.26711 
1 1 1    3   -5   15 o  204.079   16.919  3625.72  545.773  3625.72  545.773   0.0000   0.0000  204.079   16.919  ?   ?  0.000000 16.91931 
1 1 1    3   -5   16 o   16.729   7.3805 -10.3822   38.491 -14.4704   52.541  -5.6467   56.548   19.440   8.5973   20.998   9.1107 -1.557848 12.52669 
1 1 1    3   -5   17 o  104.131   10.682  922.689  174.903   0.0000   0.0000  922.689  174.903  ?   ?   104.131   10.682 0.000000 10.68182 
1 1 1    3   -5   18 o  129.162   8.2033  1388.40  168.126  1779.53  329.125  1250.31  195.568  139.871   14.986  121.167   10.214 18.70398 18.13587 
1 1 1    3   -5   19 o   68.693   7.3087  393.594   78.850  435.656  116.126  357.613  107.405   70.692   10.628   63.765   10.955 6.927048 15.26313 
1 1 1    3   -5   20 o   20.240   8.7123   0.7913   50.889   2.3600   69.845  -0.9837   74.297   23.561   10.174   23.964   10.420 -0.4027271 14.56349 
1 1 1    3   -5   21 o   36.439   10.526  118.479   64.605  142.021   89.681   93.082   93.147   39.559   12.610   34.337   12.755 5.221470 17.93620 
1 1 1    3   -5   22 o   36.877   10.890  124.675   68.477  177.953   96.278   70.133   97.415   43.057   12.959   31.954   12.727 11.10316 18.16346 
1 1 1    3   -5   23 o   82.894   8.4626  603.167  110.323  672.547  163.864  545.647  149.204   83.091   12.773   74.463   13.037 8.627777 18.25162 
1 1 1    3   -5   24 f   55.350   11.040  303.513   94.044  394.033  137.027  222.909  129.305   58.825   14.658   42.940   15.155 15.88478 21.08375 
1 1 1    3   -4    0 o  366.572   13.299 10885.61  777.576 11447.41  1214.52 10495.37  1012.23  371.406   20.582  357.783   17.737 13.62292 27.17063 
1 1 1    3   -4    1 o  183.525   9.8950  2717.31  288.581  3376.15  578.441  2498.98  332.979  202.058   18.141  175.504   11.966 26.55443 21.73246 
1 1 1    3   -4    2 o   47.656   4.4571  183.038   33.486  153.240   50.445  206.512   44.773   43.088   7.6186   50.498   5.6558 -7.410160 9.488515 
1 1 1    3   -4    3 o  263.135   11.247  5594.20  472.060  5393.87  755.357  5722.58  604.688  254.880   18.711  264.692   14.377 -9.811523 23.59628 
1 1 1    3   -4    4 o  156.112   8.8355  1968.10  219.103  2011.22  321.568  1930.74  299.340  156.706   12.982  153.721   12.312 2.984283 17.89192 
1 1 1    3   -4    5 o   94.837   9.2722  732.136  138.463   0.0000   0.0000  732.136  138.463  ?   ?    94.837   9.2722 0.000000 9.272161 
1 1 1    3   -4    6 o  100.411   6.6834  812.371  106.428  847.898  158.604  783.270  143.545  101.993   9.8729   98.120   9.2823 3.873817 13.55120 
1 1 1    3   -4    7 o  163.716   9.1922  2165.26  239.065  2364.85  391.076  2046.18  302.079  169.520   14.606  158.406   12.046 11.11366 18.93279 
1 1 1    3   -4    8 o  227.898   12.035  4208.63  435.925  4957.32  818.214  3911.88  515.121  243.471   21.283  218.786   14.849 24.68422 25.95143 
1 1 1    3   -4    9 f  135.582   11.485  1490.94  246.026  1490.94  246.026   0.0000   0.0000  135.582   11.485  ?   ?  0.000000 11.48453 
1 1 1    3   -4   10 o   74.526   6.2933  447.405   74.110  617.023  137.658  378.181   87.941   87.056   10.102   68.198   8.2524 18.85712 13.04389 
1 1 1    3   -4   11 o  295.823   15.447  7143.28  726.315  8043.25  1278.99  6714.90  882.401  307.438   26.336  284.834   19.541 22.60385 32.79404 
1 1 1    3   -4   12 o  392.777   20.544 12901.63  1282.57 15055.69  2415.55 12055.93  1513.55  402.778   38.050  375.052   25.452 27.72650 45.77797 
1 1 1    3   -4   13 o  165.583   9.3483  2220.38  245.888  2673.77  462.848  2042.11  290.231  179.071   16.387  158.124   11.588 20.94658 20.06999 
1 1 1    3   -4   14 o  185.323   10.202  2800.89  300.398  3503.78  605.436  2571.34  345.991  202.100   19.005  176.630   12.359 25.46954 22.67002 
1 1 1    3   -4   15 o   22.061   9.3028   5.5223   55.982   5.5223   55.982   0.0000   0.0000   22.061   9.3028  ?   ?  0.000000 9.302794 
1 1 1    3   -4   16 o   26.516   8.7755   55.297   43.208   47.630   58.080   64.800   64.658   27.009   10.064   29.879   10.698 -2.869623 14.68824 
1 1 1    3   -4   17 o   80.207   6.7969  527.963   86.137  597.187  133.363  478.416  112.827   83.949   10.167   75.266   9.6183 8.683083 13.99583 
1 1 1    3   -4   18 o   95.633   7.2009  754.856  109.034  1071.46  218.554  649.947  125.808  110.455   12.632   87.808   9.1156 22.64730 15.57801 
1 1 1    3   -4   19 o   24.460   9.3647   37.061   51.069   53.394   70.168   18.665   74.468   28.647   10.975   25.768   10.790 2.879265 15.39080 
1 1 1    3   -4   20 o   57.097   7.8657  276.011   69.732  347.939  105.553  220.307   92.888   62.677   10.957   49.174   11.958 13.50315 16.21924 
1 1 1    3   -4   21 o   79.997   11.190  567.108  138.874  567.108  138.874   0.0000   0.0000   79.997   11.190  ?   ?  0.000000 11.19009 
1 1 1    3   -4   22 o  114.337   8.5466  1119.36  154.737  1949.44  391.599  965.775  168.445  135.652   18.588  104.646   10.222 31.00577 21.21303 
1 1 1    3   -4   23 f   24.123   11.210 -52.8250  103.940   0.0000   0.0000 -52.8250  103.940  ?   ?    24.123   11.210 0.000000 11.20972 
1 1 1    3   -4   24 o   32.154   11.928   98.904   81.397  144.541  109.394   42.297  121.834   36.816   13.794   29.788   13.137 7.027136 19.04843 
1 1 1    3   -3    0 o  161.809   6.2448  2093.93  161.171  2222.45  251.820  2004.76  209.762  166.120   9.5440  157.933   8.3567 8.187180 12.68553 
1 1 1    3   -3    1 o  170.940   7.4780  2339.87  203.890  2593.28  415.811  2259.65  233.945  178.335   14.751  167.630   8.7803 10.70514 17.16605 
1 1 1    3   -3    2 f  160.046   12.817  2081.13  324.433  2081.13  324.433   0.0000   0.0000  160.046   12.817  ?   ?  0.000000 12.81663 
1 1 1    3   -3    3 o  100.748   6.5369  815.764  104.477  761.564  133.708  900.740  167.418   97.025   8.7334  105.357   10.086 -8.331612 13.34158 
1 1 1    3   -3    4 o  134.605   7.9024  1458.67  168.919  1595.81  273.272  1373.87  214.891  139.896   12.374  130.158   10.439 9.737320 16.18935 
1 1 1    3   -3    5 o   71.382   8.6668  415.901   96.653   0.0000   0.0000  415.901   96.653  ?   ?    71.382   8.6668 0.000000 8.666758 
1 1 1    3   -3    6 o  171.441   9.5950  2380.35  261.325  2418.50  380.097  2346.15  359.871  171.349   14.030  168.962   13.465 2.387619 19.44642 
1 1 1    3   -3    7 o  170.714   9.5262  2358.05  258.358  2561.58  419.794  2233.97  327.788  176.099   15.091  165.281   12.527 10.81799 19.61312 
1 1 1    3   -3    8 o   98.707   6.6479  784.013  104.055  976.343  189.508  701.000  124.503  109.440   11.006   93.036   8.4833 16.40460 13.89562 
1 1 1    3   -3    9 o  198.776   15.532  3229.82  488.518  3229.82  488.518   0.0000   0.0000  198.776   15.532  ?   ?  0.000000 15.53156 
1 1 1    3   -3   10 o  172.211   9.4820  2387.61  259.448  2934.72  507.602  2194.13  301.858  189.144   17.007  164.679   11.565 24.46500 20.56697 
1 1 1    3   -3   11 o  400.163   20.506 13241.28  1304.44 16145.03  2644.89 12307.94  1499.50  422.289   39.734  382.722   24.696 39.56696 46.78351 
1 1 1    3   -3   12 o  112.881   7.3109  1025.98  130.923  1092.59  201.320  977.156  172.346  115.822   11.031  109.698   9.9585 6.124290 14.86109 
1 1 1    3   -3   13 o  202.920   10.962  3345.38  353.475  4063.08  688.365  3088.37  411.933  219.276   19.898  194.066   13.390 25.21033 23.98400 
1 1 1    3   -3   14 o  166.992   9.4333  2265.82  250.233  2695.72  463.770  2089.26  297.208  178.981   16.429  159.511   11.765 19.47011 20.20668 
1 1 1    3   -3   15 o  204.666   11.125  3456.55  361.823  4550.85  793.016  3168.85  406.613  223.990   22.501  194.632   13.175 29.35881 26.07449 
1 1 1    3   -3   16 o   93.894   6.8956  718.616  102.549  896.675  180.809  634.176  124.513  103.255   11.156   87.482   9.0545 15.77370 14.36780 
1 1 1    3   -3   17 o  110.810   7.5179  1009.22  132.089  1293.39  248.001  896.675  156.068  122.171   12.923  103.472   9.5646 18.69913 16.07745 
1 1 1    3   -3   18 o   53.304   7.2819  237.166   60.292  257.377   87.538  218.925   83.161   54.394   10.470   49.969   10.753 4.425121 15.00777 
1 1 1    3   -3   19 f   44.573   8.7993  171.134   60.338  201.854   87.071  142.753   83.690   47.486   11.596   40.104   12.085 7.382114 16.74853 
1 1 1    3   -3   20 o   50.500   8.5686  218.923   66.552  302.740  100.026  152.345   89.148   58.327   11.158   41.046   12.496 17.28089 16.75280 
1 1 1    3   -3   21 o   78.281   11.188  542.314  135.719  542.314  135.719   0.0000   0.0000   78.281   11.188  ?   ?  0.000000 11.18798 
1 1 1    3   -3   22 o   89.981   8.4225  692.473  119.474  1097.47  237.696  555.565  138.201  107.326   14.236   78.409   11.383 28.91772 18.22774 
1 1 1    3   -3   23 o   40.927   14.442  168.279  117.413   0.0000   0.0000  168.279  117.413  ?   ?    40.927   14.442 0.000000 14.44189 
1 1 1    3   -3   24 o   23.271   10.368   0.0431   77.819 -17.3400  105.305   20.958  115.507   25.264   11.574   28.228   12.600 -2.963060 17.10899 
1 1 1    3   -2    0 o  357.390   14.902 10332.02  849.482  9698.40  1259.05 10861.48  1150.92  342.136   23.209  363.929   19.903 -21.79288 30.57393 
1 1 1    3   -2    1 o  138.512   7.9647  1541.42  175.222  1456.79  223.023  1677.91  283.233  134.271   10.497  143.797   12.472 -9.525574 16.30186 
1 1 1    3   -2    2 o  246.681   13.059  4922.75  512.011  5006.10  747.791  4849.20  702.515  246.784   19.147  243.198   18.243 3.586136 26.44702 
1 1 1    3   -2    3 o  134.406   11.257  1464.11  239.098  1464.11  239.098   0.0000   0.0000  134.406   11.257  ?   ?  0.000000 11.25661 
1 1 1    3   -2    4 o  322.622   16.970  8526.63  870.190  8706.61  1283.00  8373.30  1184.20  320.947   25.267  315.790   23.683 5.156311 34.63088 
1 1 1    3   -2    5 o  269.250   14.301  5921.39  611.969  6089.75  914.581  5784.90  823.480  269.147   21.483  263.332   19.750 5.814972 29.18181 
1 1 1    3   -2    6 o   57.797   6.2138  270.770   56.384  311.438   85.833  239.899   74.782   61.543   9.0110   53.859   9.0242 7.683460 12.75280 
1 1 1    3   -2    7 o  158.839   8.9684  2039.38  226.286  2411.19  414.904  1881.96  269.974  170.638   15.410  151.986   11.216 18.65167 19.05984 
1 1 1    3   -2    8 o   42.447   6.4640  147.594   42.382  145.679   60.010  149.500   59.865   41.742   9.2559   42.306   9.1386 -0.5641632 13.00712 
1 1 1    3   -2    9 o  166.037   9.1480  2220.19  241.332  2964.80  527.859  2023.41  271.353  189.657   17.652  158.171   10.821 31.48573 20.70476 
1 1 1    3   -2   10 o  169.868   9.3391  2322.46  252.066  3003.82  529.282  2122.59  286.662  191.229   17.548  162.047   11.159 29.18156 20.79586 
1 1 1    3   -2   11 o  399.692   20.381 13189.83  1295.01 16291.36  2686.56 12251.04  1478.06  424.512   40.154  382.394   24.360 42.11749 46.96568 
1 1 1    3   -2   12 o  131.628   11.409  1409.64  237.158   0.0000   0.0000  1409.64  237.158  ?   ?   131.628   11.409 0.000000 11.40878 
1 1 1    3   -2   13 o   69.243   6.7423  388.186   73.520  459.231  114.335  338.103   95.998   74.805   9.8198   64.029   9.7039 10.77592 13.80553 
1 1 1    3   -2   14 o  127.418   7.8760  1313.41  159.282  1770.59  331.637  1176.33  181.599  145.771   14.454  120.149   9.5550 25.62204 17.32674 
1 1 1    3   -2   15 o   78.413   6.8013  499.666   84.222  709.129  156.135  413.706  100.021   92.377   10.801   70.753   9.0720 21.62398 14.10505 
1 1 1    3   -2   16 o   33.704   8.8033   96.430   47.842  141.615   68.551   53.524   66.801   40.612   10.504   28.778   10.780 11.83350 15.05105 
1 1 1    3   -2   17 o  139.099   8.5063  1599.43  187.819  2035.61  369.107  1447.04  218.177  151.106   15.536  131.063   10.525 20.04309 18.76558 
1 1 1    3   -2   18 o  103.359   7.3653  881.321  120.630  1065.77  209.636  790.017  147.495  110.773   12.060   96.660   9.6975 14.11370 15.47510 
1 1 1    3   -2   19 o   81.016   7.3566  544.775   94.027  692.952  157.961  463.458  117.017   89.209   11.359   73.318   10.290 15.89097 15.32651 
1 1 1    3   -2   20 o   86.438   7.5600  623.764  103.181  889.359  192.401  516.543  122.246   99.910   12.335   77.218   10.173 22.69218 15.98922 
1 1 1    3   -2   21 f   89.203   11.163  700.756  155.348  700.756  155.348   0.0000   0.0000   89.203   11.163  ?   ?  0.000000 11.16283 
1 1 1    3   -2   22 o   37.143   11.308  125.624   73.001  148.037   97.344   96.821  110.352   39.916   13.170   35.346   13.704 4.569595 19.00649 
1 1 1    3   -2   23 o   42.770   14.973  188.359  126.032   0.0000   0.0000  188.359  126.032  ?   ?    42.770   14.973 0.000000 14.97252 
1 1 1    3   -2   24 o   45.649   12.087  214.750   89.394  218.356  119.841  210.227  134.222   43.603   14.620   42.161   15.370 1.441582 21.21310 
1 1 1    3   -1    0 o  287.185   15.031  6687.30  686.110  6816.52  1008.32  6575.89  936.292  287.218   22.182  282.620   20.919 4.598328 30.48987 
1 1 1    3   -1    1 o  253.673   13.375  5203.04  539.249  5328.83  799.294  5097.96  730.560  254.679   19.833  249.549   18.486 5.129669 27.11197 
1 1 1    3   -1    2 o  220.167   11.711  3910.83  409.793  4248.44  672.987  3711.89  516.610  227.528   18.710  213.616   15.263 13.91203 24.14557 
1 1 1    3   -1    3 o  285.447   21.690  6747.42  980.162  6747.42  980.162   0.0000   0.0000  285.447   21.690  ?   ?  0.000000 21.69038 
1 1 1    3   -1    4 o  143.283   8.3104  1651.84  189.109  1689.29  277.521  1619.38  258.383  144.184   12.181  141.279   11.568 2.905045 16.79861 
1 1 1    3   -1    5 o  117.048   7.3368  1102.71  136.282  1098.29  191.785  1107.23  193.692  116.266   10.454  116.729   10.516 -0.4630814 14.82779 
1 1 1    3   -1    6 o   44.156   6.9437  160.154   47.289  157.142   66.927  163.158   66.828   43.278   9.9089   44.124   9.7547 -0.8457794 13.90473 
1 1 1    3   -1    7 o  190.067   10.433  2929.88  315.068  3189.98  516.132  2775.38  397.782  195.883   16.678  183.880   13.660 12.00357 21.55845 
1 1 1    3   -1    8 o  139.679   8.1569  1572.31  180.937  1767.34  305.133  1466.55  224.706  146.948   13.158  134.401   10.567 12.54703 16.87577 
1 1 1    3   -1    9 o  320.162   16.497  8374.88  839.571  9901.63  1607.10  7801.80  984.612  339.204   30.014  307.151   20.211 32.05292 36.18422 
1 1 1    3   -1   10 o  307.937   15.901  7716.80  778.339  8999.27  1455.81  7203.48  921.028  325.812   28.295  295.944   19.623 29.86795 34.43322 
1 1 1    3   -1   11 o  188.310   10.297  2859.88  308.109  3250.14  539.052  2670.51  375.492  198.899   17.159  181.325   13.071 17.57372 21.57059 
1 1 1    3   -1   12 o  119.609   10.846  1163.32  204.670   0.0000   0.0000  1163.32  204.670  ?   ?   119.609   10.846 0.000000 10.84609 
1 1 1    3   -1   13 o  205.596   11.124  3434.22  363.425  4093.16  687.421  3178.60  428.153  220.324   19.772  196.826   13.724 23.49727 24.06780 
1 1 1    3   -1   14 o   22.678   8.7677   26.973   45.073   24.778   62.119   29.412   65.502   25.191   10.119   26.197   10.436 -1.005642 14.53569 
1 1 1    3   -1   15 o   45.685   8.2952  174.363   58.220  273.474   88.214   97.878   77.493   57.043   10.063   35.237   11.757 21.80594 15.47543 
1 1 1    3   -1   16 o  103.136   7.1982  867.724  117.671  1025.12  198.879  782.945  145.961  110.342   11.468   97.117   9.5461 13.22517 14.92094 
1 1 1    3   -1   17 o  183.606   10.480  2831.57  305.632  3592.39  625.018  2592.47  350.380  193.858   20.526  173.584   12.744 20.27379 24.16025 
1 1 1    3   -1   18 o   28.938   9.5082   68.092   50.758   31.558   65.561  122.754   80.194   25.909   10.399   37.750   11.913 -11.84101 15.81336 
1 1 1    3   -1   19 o   85.213   7.5773  603.604  101.913  787.416  172.895  505.731  126.161   94.964   11.659   76.457   10.633 18.50737 15.77983 
1 1 1    3   -1   20 o   57.960   8.2787  285.410   74.360  290.220  100.739  279.652  110.221   56.957   11.485   55.238   12.766 1.719158 17.17207 
1 1 1    3   -1   21 o   93.872   11.380  777.335  166.901  777.335  166.901   0.0000   0.0000   93.872   11.380  ?   ?  0.000000 11.37951 
1 1 1    3   -1   22 o   78.474   8.6979  530.970  107.038  667.588  163.353  428.177  141.695   85.034   12.409   66.789   13.759 18.24510 18.52838 
1 1 1    3   -1   23 o   30.962   13.542   31.038  127.071   0.0000   0.0000   31.038  127.071  ?   ?    30.962   13.542 0.000000 13.54175 
1 1 1    3   -1   24 o   29.822   12.939   51.191  114.051   51.191  114.051   0.0000   0.0000   29.822   12.939  ?   ?  0.000000 12.93894 
1 1 1    3    0    0 o  179.969   9.8379  2606.09  281.332  2553.45  382.583  2668.08  415.133  177.416   13.624  181.180   14.486 -3.763275 19.88612 
1 1 1    3    0    1 o  101.241   6.5017  822.912  104.435  830.827  149.562  815.381  145.892  101.369   9.3557  100.436   9.2096 0.9334106 13.12807 
1 1 1    3    0    2 o  360.297   18.787 10613.99  1075.92 10925.94  1614.92 10365.01  1442.76  360.018   28.352  352.199   25.864 7.818970 38.37687 
1 1 1    3    0    3 o  303.591   23.100  7664.42  1110.20  7664.42  1110.20   0.0000   0.0000  303.591   23.100  ?   ?  0.000000 23.10027 
1 1 1    3    0    4 o  170.703   9.4636  2347.88  256.661  2684.33  451.091  2186.81  312.105  180.991   15.784  164.208   11.999 16.78287 19.82698 
1 1 1    3    0    5 o  174.032   9.7075  2445.97  268.393  2581.90  416.454  2349.40  351.011  177.367   14.858  169.691   13.069 7.676178 19.78772 
1 1 1    3    0    6 o  190.978   10.494  2957.47  318.424  3201.37  516.469  2807.90  404.438  196.334   16.649  184.958   13.809 11.37605 21.63047 
1 1 1    3    0    7 o   20.319   7.8155   21.934   35.672   17.121   49.370   27.193   51.599   22.236   8.9894   23.831   9.3341 -1.594328 12.95893 
1 1 1    3    0    8 o   79.938   6.2284  514.686   78.787  589.708  125.133  465.409  101.413   85.112   9.3729   75.640   8.5562 9.471405 12.69092 
1 1 1    3    0    9 o  181.709   14.378  2690.84  413.310  2690.84  413.310   0.0000   0.0000  181.709   14.378  ?   ?  0.000000 14.37788 
1 1 1    3    0   10 o  131.844   7.9254  1397.31  165.892  1573.04  277.047  1299.08  207.130  139.122   12.622  126.747   10.336 12.37505 16.31413 
1 1 1    3    0   11 o   76.568   6.5059  472.497   78.703  487.359  111.397  457.686  111.207   77.375   9.2070   74.895   9.5247 2.480263 13.24716 
1 1 1    3    0   12 o  264.805   14.052  5719.81  591.394  6169.42  962.048  5446.71  749.794  270.451   22.506  256.326   18.463 14.12500 29.11033 
1 1 1    3    0   13 o   67.539   7.1307  370.241   75.654  419.885  110.418  326.315  103.866   71.428   9.9630   62.634   10.786 8.793961 14.68313 
1 1 1    3    0   14 o  172.954   9.8027  2434.77  269.309  2744.49  459.751  2272.99  332.285  180.656   16.125  165.977   12.647 14.67850 20.49261 
1 1 1    3    0   15 o   49.527   10.413  208.357   79.645  208.357   79.645   0.0000   0.0000   49.527   10.413  ?   ?  0.000000 10.41256 
1 1 1    3    0   16 o   37.912   9.0964  122.633   54.303  186.570   76.181   56.589   77.426   46.576   10.505   30.273   11.545 16.30254 15.60897 
1 1 1    3    0   17 o   69.894   7.3215  403.357   80.411  474.026  118.551  343.143  109.431   74.707   10.217   62.934   11.318 11.77305 15.24708 
1 1 1    3    0   18 o   26.045   9.6519   46.266   53.273   77.725   69.541   1.5787   82.882   31.600   11.118   25.723   11.095 5.877901 15.70734 
1 1 1    3    0   19 o   92.834   7.6907  716.711  112.851  797.333  168.582  651.248  151.908   95.816   11.245   86.476   11.282 9.340225 15.92883 
1 1 1    3    0   20 o   43.285   10.385  166.344   70.780  214.373   93.271  101.130  108.685   48.556   12.090   36.371   13.724 12.18495 18.28966 
1 1 1    3    0   21 o   38.903   11.638  135.783   77.824  194.862  101.951   53.288  120.471   45.817   13.219   33.307   13.816 12.51018 19.12150 
1 1 1    3    0   22 o   32.396   11.818   86.553   79.360   96.659   98.161   67.482  134.842   34.467   13.034   34.551   14.497 -0.8453751E-01 19.49456 
1 1 1    3    0   23 o  107.094   9.3635  1019.32  158.337  1152.75  239.273  915.373  211.192  107.014   14.382   95.376   14.325 11.63812 20.29917 
1 1 1    3    0   24 o   54.893   11.899  306.381  101.178  451.671  154.441  197.139  133.918   62.094   15.610   40.770   15.264 21.32447 21.83317 
1 1 1    3    1    0 o  192.623   10.443  2987.46  319.657  3089.99  480.850  2906.27  427.897  194.789   15.608  189.197   14.285 5.592514 21.15788 
1 1 1    3    1    1 o  255.005   13.412  5258.59  543.608  5641.82  876.578  5019.10  692.948  261.526   21.196  247.867   17.642 13.65869 27.57793 
1 1 1    3    1    2 o  179.080   14.127  2607.10  400.240  2607.10  400.240   0.0000   0.0000  179.080   14.127  ?   ?  0.000000 14.12691 
1 1 1    3    1    3 o  303.518   15.911  7503.99  767.621  7843.27  1183.95  7257.95  1008.25  306.047   24.458  295.945   21.507 10.10175 32.56886 
1 1 1    3    1    4 o  128.333   7.7425  1325.11  157.742  1509.63  268.221  1227.54  195.037  136.101   12.495  123.125   10.018 12.97629 16.01535 
1 1 1    3    1    5 o  148.125   12.369  1791.72  289.548   0.0000   0.0000  1791.72  289.548  ?   ?   148.125   12.369 0.000000 12.36852 
1 1 1    3    1    6 o   85.176   6.5404  585.174   88.178  639.379  134.837  544.671  116.557   88.485   9.7135   81.714   9.0972 6.771301 13.30829 
1 1 1    3    1    7 o  135.258   8.0946  1475.40  173.831  1514.51  254.793  1441.35  237.758  136.197   11.847  132.979   11.317 3.218338 16.38367 
1 1 1    3    1    8 o  134.019   8.0064  1445.81  170.366  1451.91  241.051  1439.72  240.818  133.669   11.416  133.094   11.455 0.5742798 16.17227 
1 1 1    3    1    9 o  301.474   22.955  7559.55  1095.50  7559.55  1095.50   0.0000   0.0000  301.474   22.955  ?   ?  0.000000 22.95469 
1 1 1    3    1   10 o  213.412   11.553  3677.00  391.807  3592.39  527.642  3780.99  584.982  209.802   15.885  214.847   17.215 -5.045303 23.42443 
1 1 1    3    1   11 o  231.426   12.341  4338.39  453.910  4081.78  557.409  4843.51  782.043  223.372   15.746  241.388   20.506 -18.01584 25.85394 
1 1 1    3    1   12 o  174.242   9.8198  2453.74  271.800  2315.26  339.989  2698.97  452.434  168.472   12.747  180.917   15.838 -12.44539 20.33041 
1 1 1    3    1   13 o  264.048   14.225  5735.23  596.893  5686.53  827.166  5788.15  862.191  258.987   20.183  260.744   20.907 -1.756683 29.05968 
1 1 1    3    1   14 o  100.413   7.3289  816.963  116.570  856.841  165.805  777.985  163.922  102.079   10.325   97.093   10.766 4.986740 14.91719 
1 1 1    3    1   15 o  108.329   10.415  973.092  177.743  973.092  177.743   0.0000   0.0000  108.329   10.415  ?   ?  0.000000 10.41522 
1 1 1    3    1   16 o   93.740   7.3802  719.735  109.455  801.561  162.524  651.817  148.070   97.646   10.606   87.874   10.791 9.771896 15.13032 
1 1 1    3    1   17 o   27.441   11.872  -0.2151   95.455   0.0000   0.0000  -0.2151   95.455  ?   ?    27.441   11.872 0.000000 11.87164 
1 1 1    3    1   18 o   54.992   8.7972  256.824   74.563  282.335   96.742  219.494  117.026   56.797   11.077   49.060   14.165 7.737350 17.98144 
1 1 1    3    1   19 o   34.178   10.877   99.890   66.746  135.599   82.351   31.518  113.951   39.182   12.026   31.489   13.275 7.693069 17.91215 
1 1 1    3    1   20 o   30.028   11.175   65.318   71.558   91.050   86.881   11.048  126.176   34.016   12.371   31.260   13.586 2.756403 18.37487 
1 1 1    3    1   21 o   80.320   8.9817  551.199  113.097  597.756  149.626  489.147  172.738   81.807   11.809   71.056   15.663 10.75059 19.61591 
1 1 1    3    1   22 o   85.786   9.8413  651.052  132.222  859.280  199.193  487.034  176.787   94.793   13.561   68.222   16.440 26.57030 21.31137 
1 1 1    3    1   23 o   73.472   13.666  543.045  154.252  543.045  154.252   0.0000   0.0000   73.472   13.666  ?   ?  0.000000 13.66562 
1 1 1    3    2    0 o  314.271   16.445  8037.03  821.496  8243.23  1221.67  7866.84  1109.90  314.503   24.548  308.137   22.743 6.366211 33.46430 
1 1 1    3    2    1 o  410.884   31.727 14454.11  2063.20 14454.11  2063.20   0.0000   0.0000  410.884   31.727  ?   ?  0.000000 31.72718 
1 1 1    3    2    2 o  237.176   12.642  4551.38  476.511  4588.25  684.424  4516.71  663.824  236.305   18.301  234.604   17.874 1.701279 25.58196 
1 1 1    3    2    3 o  207.764   11.255  3489.19  371.585  3604.58  558.081  3397.28  498.032  209.476   16.846  203.806   15.435 5.669571 22.84756 
1 1 1    3    2    4 o  157.428   9.0274  1999.51  225.733  2012.84  323.298  1986.83  315.321  156.988   13.029  156.033   12.782 0.9546661 18.25194 
1 1 1    3    2    5 o   21.034   8.4236   17.141   42.910   11.495   60.094   23.014   61.291   23.546   9.7621   24.936   10.039 -1.389513 14.00263 
1 1 1    3    2    6 o  148.211   8.6933  1774.21  204.609  1744.57  280.364  1807.98  299.285  146.093   12.142  148.557   12.754 -2.464203 17.60941 
1 1 1    3    2    7 o  149.218   8.7266  1795.69  206.793  1699.86  262.426  1952.69  335.885  144.577   11.474  154.388   13.785 -9.810501 17.93547 
1 1 1    3    2    8 o   76.254   6.6907  468.893   80.555  415.901   97.632  581.904  142.575   71.477   8.7460   84.357   10.848 -12.87951 13.93433 
1 1 1    3    2    9 o  172.310   9.6434  2390.15  263.974  2223.40  318.520  2755.87  471.706  165.711   12.135  183.562   16.280 -17.85045 20.30517 
1 1 1    3    2   10 o  190.659   10.464  2931.17  317.005  2726.61  379.456  3403.79  576.779  183.298   13.064  203.437   17.960 -20.13811 22.20863 
1 1 1    3    2   11 o   78.367   11.923  507.032  144.335   0.0000   0.0000  507.032  144.335  ?   ?    78.367   11.923 0.000000 11.92303 
1 1 1    3    2   12 o   32.195   10.623   80.021   63.328   71.620   74.442  102.024  120.479   32.129   11.482   39.427   14.533 -7.297810 18.52182 
1 1 1    3    2   13 o  188.798   10.475  2900.31  314.200  2680.27  366.581  3509.47  609.938  180.583   12.810  203.311   19.030 -22.72797 22.93993 
1 1 1    3    2   14 o   85.711   7.2836  597.099   98.631  544.834  116.776  727.177  184.226   81.395   9.1536   93.008   12.754 -11.61358 15.69900 
1 1 1    3    2   15 o   40.927   9.4064  142.570   60.117  152.345   70.736  117.145  114.076   42.162   10.545   39.540   14.205 2.621296 17.69132 
1 1 1    3    2   16 o   86.581   7.5181  616.209  102.794  557.028  120.101  778.311  198.769   81.603   9.3991   94.478   13.581 -12.87517 16.51592 
1 1 1    3    2   17 o   86.912   13.291  666.531  178.392   0.0000   0.0000  666.531  178.392  ?   ?    86.912   13.291 0.000000 13.29094 
1 1 1    3    2   18 o  125.876   8.7316  1323.04  174.224  1295.02  224.211  1365.74  276.794  122.457   11.618  123.417   14.328 -0.9601364 18.44614 
1 1 1    3    2   19 o   69.681   8.5557  410.442   93.094  390.212  108.341  467.523  181.989   67.005   10.481   69.532   16.633 -2.526161 19.65957 
1 1 1    3    2   20 o   50.328   12.629  231.851  101.212  231.851  101.212   0.0000   0.0000   50.328   12.629  ?   ?  0.000000 12.62876 
1 1 1    3    2   21 o   48.792   12.268  220.446   95.376  225.510  110.446  205.593  189.141   48.723   13.661   46.849   18.002 1.873295 22.59839 
1 1 1    3    2   22 o  105.066   16.852  1153.56  272.871   0.0000   0.0000  1153.56  272.871  ?   ?   105.066   16.852 0.000000 16.85242 
1 1 1    3    2   23 o   67.853   11.283  441.720  117.825  563.613  167.186  321.437  166.079   72.384   14.975   51.046   17.210 21.33765 22.81316 
1 1 1    3    3    0 o  201.247   10.967  3268.65  350.719  3304.61  506.454  3235.51  486.151  201.054   15.923  199.076   15.431 1.978638 22.17342 
1 1 1    3    3    1 o  186.033   10.262  2791.54  303.316  2703.84  402.902  2906.27  460.812  182.202   13.970  188.506   15.462 -6.304245 20.83855 
1 1 1    3    3    2 o  181.424   10.082  2656.76  290.592  2708.72  425.081  2611.17  398.158  181.965   14.774  178.847   14.071 3.117966 20.40228 
1 1 1    3    3    3 o   55.246   10.318  253.882   87.579   0.0000   0.0000  253.882   87.579  ?   ?    55.246   10.318 0.000000 10.31817 
1 1 1    3    3    4 o   80.009   6.8282  517.100   86.305  587.920  134.495  467.523  112.530   84.748   10.152   75.568   9.5492 9.179718 13.93722 
1 1 1    3    3    5 o  159.991   9.2416  2069.75  234.832  2167.30  357.595  1995.77  311.386  162.343   13.945  156.177   12.608 6.165619 18.79952 
1 1 1    3    3    6 o  257.217   13.763  5399.19  562.586  5628.81  860.884  5228.03  743.250  258.792   21.038  250.691   18.723 8.101089 28.16284 
1 1 1    3    3    7 o  195.829   10.809  3097.53  336.307  2951.79  430.204  3326.56  539.296  190.253   14.281  201.151   16.967 -10.89774 22.17728 
1 1 1    3    3    8 o   81.754   7.4216  539.402   95.722  506.219  121.400  593.935  155.629   78.804   9.8753   85.109   11.780 -6.305244 15.37191 
1 1 1    3    3    9 o  185.876   10.403  2784.59  307.175  2629.05  384.058  3060.73  511.746  179.947   13.479  193.343   16.760 -13.39673 21.50769 
1 1 1    3    3   10 o   84.827   7.5849  581.123  101.542  500.284  116.160  843.021  209.081   78.352   9.4883  101.254   13.265 -22.90201 16.30923 
1 1 1    3    3   11 o   66.267   8.7553  358.963   90.275  353.142  108.676  371.921  162.148   65.317   10.809   66.179   15.614 -0.8618546 18.99010 
1 1 1    3    3   12 o   66.830   8.7889  365.873   91.412  358.182  109.135  383.953  167.337   65.684   10.792   66.968   15.903 -1.283379 19.21886 
1 1 1    3    3   13 o   97.335   7.6876  768.445  118.380  678.319  132.024  1138.12  267.385   91.067   9.2161  116.328   14.741 -25.26126 17.38531 
1 1 1    3    3   14 o  132.688   11.826  1466.55  247.669  1466.55  247.669   0.0000   0.0000  132.688   11.826  ?   ?  0.000000 11.82633 
1 1 1    3    3   15 o   94.371   7.6358  729.473  113.952  660.190  131.516  938.135  228.238   89.144   9.3908  104.076   14.113 -14.93268 16.95180 
1 1 1    3    3   16 o   51.505   9.3690  225.961   74.133  220.714   83.566  245.346  160.620   50.460   10.714   52.105   16.904 -1.645672 20.01336 
1 1 1    3    3   17 o   62.659   8.3921  329.593   81.765  285.505   90.708  520.689  188.847   57.549   10.258   74.715   16.305 -17.16618 19.26312 
1 1 1    3    3   18 f   65.760   8.7179  365.594   89.188  309.731   97.260  660.841  223.596   59.648   10.612   82.886   17.464 -23.23841 20.43518 
1 1 1    3    3   19 o   29.442   11.191   58.631   72.594   39.094   78.841  167.466  186.085   28.149   11.367   45.390   17.740 -17.24073 21.06948 
1 1 1    3    3   20 o   85.064   11.227  635.152  148.608  635.152  148.608   0.0000   0.0000   85.064   11.227  ?   ?  0.000000 11.22727 
1 1 1    3    3   21 o  105.692   9.7069  973.438  161.811  1024.31  207.781  895.049  257.935  105.516   12.595   92.377   18.153 13.13891 22.09444 
1 1 1    3    3   23 o   30.479   12.112   77.431   88.050  111.211  123.115   42.062  125.978   34.598   14.118   30.295   13.359 4.302645 19.43689 
1 1 1    3    4    0 o  271.900   14.467  6031.30  625.176  5867.81  834.042  6240.96  944.488  265.586   19.832  272.729   21.897 -7.142303 29.54244 
1 1 1    3    4    1 o   96.900   7.1922  756.982  110.368  695.147  140.442  856.841  178.472   92.420   9.6704  102.415   11.103 -9.994873 14.72409 
1 1 1    3    4    2 o  195.344   15.633  3148.52  483.009   0.0000   0.0000  3148.52  483.009  ?   ?   195.344   15.633 0.000000 15.63299 
1 1 1    3    4    3 o  128.558   8.0662  1333.95  164.562  1463.30  263.379  1251.12  210.767  133.597   12.505  123.902   10.772 9.695671 16.50532 
1 1 1    3    4    4 o  183.242   10.295  2720.84  299.688  2695.72  416.766  2747.74  431.251  180.976   14.561  182.578   14.939 -1.601349 20.86179 
1 1 1    3    4    5 o  108.953   7.6919  957.361  132.813  1033.25  204.023  901.553  174.961  112.461   11.537  105.185   10.572 7.275871 15.64822 
1 1 1    3    4    6 o  428.061   22.655 15285.80  1541.27 15917.40  2365.63 14819.93  2031.67  423.894   35.310  413.646   31.019 10.24765 46.99951 
1 1 1    3    4    7 o   95.451   11.131  742.541  166.289  742.541  166.289   0.0000   0.0000   95.451   11.131  ?   ?  0.000000 11.13138 
1 1 1    3    4    8 o   69.941   8.9513  398.534   97.568  432.648  137.119  363.548  138.861   72.304   12.332   65.918   13.656 6.386086 18.40021 
1 1 1    3    4    9 o  244.178   13.201  4832.47  512.213  4697.99  681.639  5006.91  776.317  239.106   18.005  246.072   19.951 -6.966110 26.87428 
1 1 1    3    4   10 o  153.923   9.4652  1912.68  231.255  1752.70  272.980  2319.32  435.215  146.828   11.755  167.624   16.491 -20.79620 20.25197 
1 1 1    3    4   11 o  255.803   13.674  5351.06  555.905  4971.14  650.559  6379.16  1070.19  245.015   16.747  271.841   24.961 -26.82590 30.05825 
1 1 1    3    4   12 f  192.088   10.841  3006.82  330.798  2777.82  384.698  3656.61  648.017  183.649   13.221  206.926   19.878 -23.27692 23.87380 
1 1 1    3    4   13 o   48.211   10.735  197.365   80.432  195.838   92.697  202.016  161.801   47.849   12.130   49.986   16.987 -2.137009 20.87282 
1 1 1    3    4   14 f   77.414   8.0234  492.416   97.632  426.469  109.240  754.166  217.636   71.446   9.8478   93.001   15.196 -21.55590 18.10833 
1 1 1    3    4   15 o   87.293   8.1851  629.182  112.633  577.433  128.273  803.431  235.378   82.948   9.8904   94.543   16.191 -11.59562 18.97291 
1 1 1    3    4   16 o   74.061   17.137  514.917  198.426   0.0000   0.0000  514.917  198.426  ?   ?    74.061   17.137 0.000000 17.13720 
1 1 1    3    4   17 o   30.580   11.361   65.803   73.896   71.173   80.129   35.257  191.105   31.734   11.822   38.920   16.818 -7.185686 20.55702 
1 1 1    3    4   18 o   36.823   11.522  117.721   75.189  107.959   80.812  180.636  205.155   35.792   12.006   47.274   18.583 -11.48194 22.12357 
1 1 1    3    4   19 o   28.179   11.262   42.321   76.522   45.070   81.420   21.519  224.015   28.995   11.606   39.916   17.697 -10.92159 21.16381 
1 1 1    3    4   20 o  101.058   9.2120  871.906  146.856  803.837  164.513  1138.93  325.837   95.717   10.974  103.807   20.407 -8.090797 23.17020 
1 1 1    3    4   21 o   60.399   13.593  353.955  127.790  353.955  127.790   0.0000   0.0000   60.399   13.593  ?   ?  0.000000 13.59315 
1 1 1    3    4   22 o   86.933   10.444  694.766  141.914  767.824  186.051  593.122  219.451   87.428   13.800   69.260   19.199 18.16884 23.64353 
1 1 1    3    5    0 o  143.268   8.7363  1658.40  198.683  1657.59  280.922  1659.21  281.039  142.278   12.506  142.349   12.505 -0.7080078E-01 17.68504 
1 1 1    3    5    1 o   44.436   10.133  165.766   70.224  129.989   95.050  208.764  104.203   40.404   12.993   49.726   12.994 -9.322575 18.37548 
1 1 1    3    5    2 o  177.787   10.127  2560.53  285.974  2462.40  374.752  2697.34  442.495  173.232   13.674  180.648   15.507 -7.416138 20.67502 
1 1 1    3    5    3 o  206.538   11.416  3462.60  374.613  3362.33  499.440  3591.58  566.425  201.983   15.624  208.085   17.221 -6.101227 23.25231 
1 1 1    3    5    4 f   65.111   8.5310  346.202   86.466  355.987  121.967  336.314  122.600   65.331   12.152   63.379   12.572 1.952587 17.48459 
1 1 1    3    5    5 o   97.185   7.8968  761.929  121.351  874.726  194.225  689.700  155.422  103.466   11.991   91.953   10.803 11.51293 16.13966 
1 1 1    3    5    6 o  181.389   14.940  2681.08  428.393  2681.08  428.393   0.0000   0.0000  181.389   14.940  ?   ?  0.000000 14.93979 
1 1 1    3    5    7 o  464.951   24.308 17966.25  1796.41 19803.27  3066.85 17006.75  2216.45  470.972   41.241  446.447   31.324 24.52505 51.78829 
1 1 1    3    5    8 o   89.582   9.0420  650.356  127.428  552.394  159.182  825.136  212.624   81.820   12.602  100.130   13.670 -18.30965 18.59263 
1 1 1    3    5    9 f   39.091   15.866   53.817  154.457   0.0000   0.0000   53.817  154.457  ?   ?    39.091   15.866 0.000000 15.86612 
1 1 1    3    5   10 o   81.552   10.400  545.271  132.197  471.019  164.015  682.953  223.341   74.818   14.265   89.956   16.160 -15.13766 21.55505 
1 1 1    3    5   11 o  255.957   14.047  5391.00  571.268  5202.02  745.107  5660.52  889.807  248.313   18.956  256.746   21.939 -8.433578 28.99387 
1 1 1    3    5   12 o  260.431   14.385  5652.40  595.225  5435.33  768.639  5977.56  940.754  251.070   19.343  259.460   22.969 -8.389923 30.02898 
1 1 1    3    5   13 o  113.380   11.523  1073.08  205.486  1073.08  205.486   0.0000   0.0000  113.380   11.523  ?   ?  0.000000 11.52279 
1 1 1    3    5   14 o  113.686   8.7653  1065.61  157.716  1016.99  192.229  1165.76  275.869  109.969   11.112  115.234   15.394 -5.264755 18.98540 
1 1 1    3    5   15 o   49.479   11.500  214.352   89.034  199.008   99.097  278.595  202.777   47.397   12.805   55.269   19.012 -7.871597 22.92209 
1 1 1    3    5   16 o   45.710   11.479  184.347   83.579  151.045   90.660  372.897  215.721   41.509   12.594   61.747   19.544 -20.23850 23.25022 
1 1 1    3    5   17 o   34.591   11.982   97.167   80.617  111.048   86.525   5.8028  221.986   36.497   12.422   39.646   17.595 -3.148914 21.53838 
1 1 1    3    5   18 o   39.714   12.394  139.610   87.056  138.363   93.333  147.955  241.459   39.679   12.886   46.763   19.493 -7.083511 23.36706 
1 1 1    3    5   19 o   35.650   13.034  100.561   96.626  100.561   96.626   0.0000   0.0000   35.650   13.034  ?   ?  0.000000 13.03444 
1 1 1    3    5   20 o   39.602   13.030  144.218   95.307  121.779  102.284  292.090  262.567   37.390   13.449   52.092   20.846 -14.70201 24.80752 
1 1 1    3    5   21 o   34.573   16.348 -86.0906  238.059   0.0000   0.0000 -86.0906  238.059  ?   ?    34.573   16.348 0.000000 16.34802 
1 1 1    3    5   22 o   74.193   10.571  520.195  121.562  782.131  198.843  363.873  153.611   84.609   15.297   55.394   16.297 29.21534 22.35142 
1 1 1    3    6    0 o  111.706   6.3995  1003.04  113.547  1035.21  142.123  946.265  188.800  113.257   7.9173  107.613   11.162 5.644226 13.68465 
1 1 1    3    6    1 f  278.032   14.918  6329.13  659.158  6274.29  915.762  6388.10  949.535  273.274   21.175  275.343   21.799 -2.068237 30.39030 
1 1 1    3    6    2 o  129.155   8.6521  1345.83  177.208  1352.73  250.610  1338.92  250.610  128.727   12.358  128.045   12.427 0.6818848 17.52548 
1 1 1    3    6    3 o  179.511   10.328  2601.18  294.458  2505.49  386.768  2733.11  454.154  175.299   13.948  182.605   15.747 -7.305923 21.03582 
1 1 1    3    6    4 f  171.719   14.430  2403.06  391.561  2403.06  391.561   0.0000   0.0000  171.719   14.430  ?   ?  0.000000 14.42975 
1 1 1    3    6    5 o  300.231   15.903  7328.04  758.861  7491.26  1120.30  7189.66  1031.57  300.195   23.587  294.787   22.100 5.408508 32.32288 
1 1 1    3    6    6 o  363.482   19.022 10822.78  1098.97 11820.18  1837.63 10267.46  1371.19  371.770   31.280  350.876   24.657 20.89386 39.83015 
1 1 1    3    6    7 o  368.385   19.298 11160.46  1130.00 12381.11  1942.11 10535.73  1389.39  377.865   32.541  354.483   24.728 23.38281 40.87020 
1 1 1    3    6    8 o  230.030   18.584  4379.32  676.034   0.0000   0.0000  4379.32  676.034  ?   ?   230.030   18.584 0.000000 18.58412 
1 1 1    3    6    9 o  249.415   13.823  5082.18  547.754  5373.55  852.907  4877.65  714.598  252.399   21.387  241.980   18.659 10.41907 28.38221 
1 1 1    3    6   10 o  148.512   10.202  1793.01  240.194  1903.91  363.650  1707.18  319.909  151.328   15.275  143.645   14.146 7.682648 20.81929 
1 1 1    3    6   11 o  115.269   9.5969  1085.52  174.842  1143.00  248.520  1029.19  246.026  116.954   13.575  110.641   14.274 6.313461 19.69830 
1 1 1    3    6   12 o  136.523   13.297  1568.17  285.884  1568.17  285.884   0.0000   0.0000  136.523   13.297  ?   ?  0.000000 13.29731 
1 1 1    3    6   13 o  224.686   12.950  4269.64  462.134  4085.03  590.183  4562.23  743.010  214.977   17.360  222.027   21.240 -7.049942 27.43183 
1 1 1    3    6   14 o   22.029   10.290 -77.7855   89.408 -73.7013  100.583 -93.1632  195.172   23.959   11.096   34.295   15.728 -10.33591 19.24869 
1 1 1    3    6   15 o   66.615   10.390  379.895  106.796  326.396  120.154  581.172  233.057   60.618   12.827   77.468   19.005 -16.85075 22.92856 
1 1 1    3    6   16 o   59.505   11.792  312.220  107.961  274.856  119.164  483.375  255.043   54.984   13.651   68.531   21.185 -13.54692 25.20197 
1 1 1    3    6   17 o   67.381   10.689  394.591  111.046  349.240  121.114  633.851  278.186   62.344   12.613   77.069   21.706 -14.72491 25.10415 
1 1 1    3    6   18 o   36.839   13.431  108.121  102.493  108.121  102.493   0.0000   0.0000   36.839   13.431  ?   ?  0.000000 13.43109 
1 1 1    3    6   19 o   48.805   13.406  223.363  107.556  204.536  116.872  327.534  274.913   46.525   14.334   55.459   21.594 -8.934059 25.91846 
1 1 1    3    6   20 f   45.705   14.775  207.951  122.797  207.951  122.797   0.0000   0.0000   45.705   14.775  ?   ?  0.000000 14.77534 
1 1 1    3    6   21 o   40.430   13.634  166.005  104.228  151.288  123.154  203.154  195.673   38.970   14.629   43.143   17.724 -4.173206 22.98128 
1 1 1    3    7    0 o  140.316   6.3992  1575.42  143.219  1484.90  149.991  2510.36  482.057  136.011   6.9370  174.427   17.566 -38.41621 18.88597 
1 1 1    3    7    1 o  270.251   14.482  5933.36  621.982  5773.51  830.344  6137.71  938.845  264.471   19.828  271.763   21.843 -7.292664 29.50084 
1 1 1    3    7    2 o   34.618   14.291   28.835  128.001   28.835  128.001   0.0000   0.0000   34.618   14.291  ?   ?  0.000000 14.29119 
1 1 1    3    7    3 o  129.553   9.0329  1352.20  185.488  1319.41  253.273  1390.13  272.411  127.346   12.636  130.620   13.259 -3.273460 18.31579 
1 1 1    3    7    4 o  307.057   16.311  7672.96  795.967  7415.66  1044.45  8029.43  1229.35  299.398   22.026  309.982   25.079 -10.58383 33.37806 
1 1 1    3    7    5 o   31.596   13.371   5.9513  116.297   48.825  154.480 -50.1341  176.685   38.867   15.832   35.800   15.802 3.066895 22.36904 
1 1 1    3    7    6 f  260.304   20.639  5623.93  849.893   0.0000   0.0000  5623.93  849.893  ?   ?   260.304   20.639 0.000000 20.63915 
1 1 1    3    7    7 o  165.896   10.823  2228.75  284.823  2352.65  429.549  2131.53  380.497  168.937   16.138  161.103   14.979 7.834015 22.01796 
1 1 1    3    7    8 o   81.229   12.604  547.844  158.008  590.928  227.963  508.008  219.207   83.099   17.739   76.876   18.165 6.223099 25.38980 
1 1 1    3    7    9 o  179.697   11.126  2630.86  317.323  3524.10  663.210  2365.66  361.372  203.109   20.764  169.522   13.476 33.58658 24.75352 
1 1 1    3    7   10 o  115.709   10.290  1097.59  187.922  1157.63  273.400  1043.82  258.730  117.149   14.974  111.160   14.973 5.989494 21.17621 
1 1 1    3    7   11 o   75.013   16.467  496.220  191.624  496.220  191.624   0.0000   0.0000   75.013   16.467  ?   ?  0.000000 16.46718 
1 1 1    3    7   12 o   70.957   12.251  431.697  133.642  489.147  180.795  362.491  198.431   74.130   15.775   63.005   18.518 11.12448 24.32660 
1 1 1    3    7   13 o  172.882   11.308  2517.79  310.089  2630.68  451.348  2416.88  426.749  171.501   16.712  164.588   16.477 6.913132 23.46891 
1 1 1    3    7   14 o  134.662   16.255  1642.14  342.070   0.0000   0.0000  1642.14  342.070  ?   ?   134.662   16.255 0.000000 16.25463 
1 1 1    3    7   15 o  177.873   11.576  2708.21  326.623  2746.93  451.360  2665.64  473.247  173.195   16.540  168.872   17.840 4.322464 24.32739 
1 1 1    3    7   16 o   51.083   13.790  239.340  114.980  242.988  130.748  226.892  241.519   51.121   15.034   51.407   20.177 -0.2854652 25.16181 
1 1 1    3    7   17 o   30.650   12.863   31.253  106.211   28.233  116.510   46.102  258.375   31.526   13.364   43.218   19.091 -11.69177 23.30406 
1 1 1    3    7   18 o   23.479   10.989 -81.9523  102.805 -112.7551  111.865   85.440  260.775   23.415   11.111   44.392   19.408 -20.97689 22.36355 
1 1 1    3    7   19 o   78.308   11.885  559.803  143.781  581.253  166.712  497.521  284.069   78.099   13.892   62.723   22.428 15.37548 26.38196 
1 1 1    3    7   20 o   87.048   11.421  700.210  154.743  735.387  190.386  631.737  265.622   86.005   14.387   69.365   21.649 16.64028 25.99338 
1 1 1    3    7   21 o   21.808   10.123 -40.9827   84.422   42.249  114.471 -140.2325  125.003   29.738   12.933   22.697   11.017 7.041445 16.98900 
1 1 1    3    8    0 f   94.149   6.4927  712.239   96.904  669.477  107.780  892.610  221.357   91.149   7.4794  104.300   13.632 -13.15081 15.54900 
1 1 1    3    8    1 o   96.922   9.7903  761.482  149.276  811.560  218.304  717.503  204.579   99.251   14.194   93.206   14.211 6.044945 20.08520 
1 1 1    3    8    2 o  181.453   11.003  2657.01  316.946  2581.90  425.951  2750.18  474.414  177.924   15.154  183.333   16.397 -5.409088 22.32677 
1 1 1    3    8    3 o   36.544   14.446   60.335  124.643   88.204  169.760   27.738  183.596   42.932   16.895   40.543   16.957 2.388985 23.93698 
1 1 1    3    8    4 o  136.172   10.402  1500.21  224.230  1372.25  284.402  1710.43  364.527  129.434   13.999  144.099   16.137 -14.66504 21.36280 
1 1 1    3    8    5 o   83.035   19.546  590.684  254.571   0.0000   0.0000  590.684  254.571  ?   ?    83.035   19.546 0.000000 19.54570 
1 1 1    3    8    6 o  288.242   15.829  6819.07  724.942  6862.86  1033.69  6776.69  1016.96  284.808   22.949  283.173   22.707 1.635162 32.28423 
1 1 1    3    8    7 o  189.941   11.868  2939.11  357.758  3079.42  536.291  2826.60  480.231  192.020   17.710  184.462   16.496 7.558228 24.20236 
1 1 1    3    8    8 o   79.137   13.615  527.029  165.654  557.841  238.553  498.333  230.211   79.934   18.991   75.523   19.099 4.411476 26.93398 
1 1 1    3    8    9 o  229.383   13.162  4357.05  479.531  5415.01  947.110  3992.36  556.074  245.166   24.550  217.534   16.142 27.63261 29.38108 
1 1 1    3    8   10 f  188.983   17.343  3094.87  516.931  3094.87  516.931   0.0000   0.0000  188.983   17.343  ?   ?  0.000000 17.34267 
1 1 1    3    8   11 o   77.843   12.777  520.601  153.138  488.822  208.901  557.516  225.150   73.087   18.031   77.957   18.403 -4.869164 25.76396 
1 1 1    3    8   12 o   46.605   16.197  182.015  147.359  211.934  195.518  142.671  224.211   50.665   18.539   47.665   19.196 2.999619 26.68667 
1 1 1    3    8   13 o   62.649   20.113  380.701  227.848   0.0000   0.0000  380.701  227.848  ?   ?    62.649   20.113 0.000000 20.11328 
1 1 1    3    8   14 o   46.051   15.957  184.004  142.971  161.938  175.721  227.217  245.909   45.585   17.391   52.362   20.414 -6.777458 26.81683 
1 1 1    3    8   15 o   53.435   15.341  266.763  137.620  279.652  161.602  232.745  262.540   54.249   16.879   52.461   20.894 1.787540 26.85988 
1 1 1    3    8   16 o   39.597   15.095  119.113  132.343  155.028  151.073   0.6140  274.415   43.344   16.216   42.568   19.177 0.7757339 25.11367 
1 1 1    3    8   17 o   44.350   15.320  176.718  131.736  161.532  146.589  240.468  300.344   43.469   16.030   52.837   21.858 -9.368416 27.10616 
1 1 1    3    8   18 o   37.699   14.560  113.336  124.195   96.578  140.070  174.945  268.571   37.322   15.123   46.912   20.099 -9.589836 25.15319 
1 1 1    3    8   19 o   65.681   22.470  578.977  283.147   0.0000   0.0000  578.977  283.147  ?   ?    65.681   22.470 0.000000 22.47036 
1 1 1    3    8   20 o   28.565   12.023   45.887   93.230   36.493  124.329   57.955  140.919   30.354   13.332   32.635   14.267 -2.281586 19.52707 
1 1 1    3    9    0 o  323.710   13.711  8478.87  707.948  8474.64  870.697  8487.11  1216.09  321.965   17.015  318.318   24.131 3.646912 29.52693 
1 1 1    3    9    1 o  291.046   12.585  6842.92  584.230  6693.53  681.133  7258.76  1136.42  286.735   14.945  293.722   24.480 -6.986511 28.68130 
1 1 1    3    9    2 o  210.650   17.858  3660.68  594.349   0.0000   0.0000  3660.68  594.349  ?   ?   210.650   17.858 0.000000 17.85754 
1 1 1    3    9    3 o   57.643   17.265  276.073  171.197  258.597  240.717  293.960  243.526   58.845   20.687   61.351   20.840 -2.506660 29.36410 
1 1 1    3    9    4 o  202.965   12.415  3350.67  399.983  3276.97  539.832  3440.37  595.593  198.957   17.180  203.273   18.575 -4.315536 25.30158 
1 1 1    3    9    5 o   54.342   17.558  239.397  173.428  223.478  229.036  260.792  265.515   55.643   20.110   59.789   21.645 -4.146267 29.54517 
1 1 1    3    9    6 o   90.332   13.492  681.128  188.442  616.535  248.049  769.287  289.788   84.264   18.919   93.993   19.947 -9.728477 27.49189 
1 1 1    3    9    7 o   50.692   17.184  204.302  165.584  175.026  218.685  243.639  253.495   51.376   19.448   57.471   21.097 -6.094780 28.69322 
1 1 1    3    9    8 o  110.345   11.843  1012.36  205.186  1017.80  275.746  1005.61  307.141  108.691   16.417  106.900   18.694 1.790985 24.87952 
1 1 1    3    9    9 o  152.524   11.183  1930.46  270.173  2215.27  438.314  1755.95  343.104  159.113   17.564  143.061   15.272 16.05220 23.27491 
1 1 1    3    9   10 o   75.434   14.905  502.689  172.974  548.654  241.014  453.866  248.396   76.524   19.646   69.304   20.805 7.220215 28.61474 
1 1 1    3    9   11 f   84.790   14.729  638.047  191.973  693.033  267.112  579.302  276.092   85.035   20.025   76.600   21.641 8.435059 29.48455 
1 1 1    3    9   12 o   42.537   16.364  129.940  156.404  144.297  215.546  113.975  227.297   46.759   18.825   45.771   18.982 0.9872742 26.73367 
1 1 1    3    9   13 o   55.328   18.125  287.655  184.492  685.960  275.890 -34.5419  248.135   82.567   20.923   40.431   18.223 42.13661 27.74590 
1 1 1    3    9   14 o   81.052   14.998  602.850  186.759  727.827  248.436  440.452  283.198   86.366   18.585   64.683   22.455 21.68333 29.14873 
1 1 1    3    9   15 o  160.006   12.211  2236.60  309.299  2324.20  430.248  2142.92  444.952  156.193   17.575  147.472   19.386 8.720764 26.16697 
1 1 1    3    9   16 o   65.074   18.192  424.437  196.163  424.437  196.163   0.0000   0.0000   65.074   18.192  ?   ?  0.000000 18.19171 
1 1 1    3    9   17 o   62.070   15.916  383.355  158.326  432.079  190.589  274.856  284.405   64.275   17.918   52.126   21.386 12.14912 27.90002 
1 1 1    3    9   19 o   36.560   13.875  127.577  111.500  172.100  146.228   65.734  172.340   40.583   15.764   35.075   15.538 5.507710 22.13432 
1 1 1    3   10    0 o  341.692   14.515  9513.62  791.086  9390.32  948.217  9795.95  1434.87  337.322   17.685  337.278   26.896 0.4388428E-01 32.18929 
1 1 1    3   10    1 o  270.592   11.755  5927.82  507.329  5684.60  561.765  7003.50  1181.40  264.084   13.380  284.800   26.304 -20.71609 29.51170 
1 1 1    3   10    2 o  224.377   13.239  4112.01  471.694  3858.22  593.813  4545.97  776.500  215.467   17.428  231.802   21.238 -16.33502 27.47310 
1 1 1    3   10    3 o   64.459   17.369  356.160  182.600  385.578  256.793  326.071  259.704   67.594   21.316   63.613   21.521 3.981220 30.29088 
1 1 1    3   10    4 o  296.672   16.535  7322.98  779.335  7322.17  1098.94  7323.79  1105.38  290.190   23.957  290.072   24.110 0.1187134 33.98822 
1 1 1    3   10    5 o   51.653   17.476  212.879  171.248  174.864  226.163  263.962  262.168   51.830   19.740   59.128   21.493 -7.297680 29.18209 
1 1 1    3   10    6 o  160.390   11.730  2122.59  297.990  2103.89  399.040  2146.17  448.046  157.389   16.123  157.735   18.139 -0.3461456 24.26870 
1 1 1    3   10    7 o   71.719   20.012  468.255  237.617  468.255  237.617   0.0000   0.0000   71.719   20.012  ?   ?  0.000000 20.01206 
1 1 1    3   10    8 o   51.070   17.642  217.186  174.708  321.600  233.561   84.546  263.243   60.273   20.409   47.962   20.196 12.31057 28.71276 
1 1 1    3   10    9 o   56.076   18.235  282.734  186.873  341.761  249.084  206.731  282.643   61.096   21.068   54.179   21.647 6.916111 30.20662 
1 1 1    3   10   10 o   89.252   22.624  801.317  322.501   0.0000   0.0000  801.317  322.501  ?   ?    89.252   22.624 0.000000 22.62398 
1 1 1    3   10   11 o  129.363   12.424  1442.87  253.204  1813.67  414.331  1221.85  319.886  138.382   19.297  114.356   18.143 24.02620 26.48672 
1 1 1    3   10   12 o   67.811   18.946  450.168  212.832  575.888  299.131  321.275  302.883   73.841   22.962   58.743   22.724 15.09756 32.30513 
1 1 1    3   10   13 f   48.138   18.295  194.976  194.025  190.147  251.334  202.097  305.242   49.922   20.247   52.392   21.884 -2.469616 29.81393 
1 1 1    3   10   14 o   69.057   18.124  471.932  202.158  508.008  262.880  419.722  316.249   69.049   21.535   62.568   23.451 6.480938 31.83859 
1 1 1    3   10   15 o   54.799   18.324  295.300  188.249  353.548  231.281  180.961  324.038   58.704   20.298   51.277   22.027 7.426769 29.95268 
1 1 1    3   10   16 o   56.385   17.762  329.925  178.335  426.388  229.831  183.969  282.710   61.914   20.227   48.206   20.637 13.70818 28.89672 
1 1 1    3   10   17 o   45.968   19.518  191.936  249.165   0.0000   0.0000  191.936  249.165  ?   ?    45.968   19.518 0.000000 19.51801 
1 1 1    3   10   18 o   32.341   13.469   70.045  115.126  115.519  152.338   9.4870  175.797   37.181   15.489   33.065   15.074 4.115391 21.61386 
1 1 1    3   11    0 o   37.462   10.719  116.565   67.288  106.037   70.205  235.428  235.895   36.117   11.107   56.494   20.410 -20.37621 23.23618 
1 1 1    3   11    1 o   67.543   8.0549  372.568   85.066  342.837   89.072  680.920  286.855   64.586   8.8814   87.856   20.794 -23.26978 22.61088 
1 1 1    3   11    2 o  166.779   9.0725  2256.37  240.436  2233.22  283.248  2316.07  454.827  165.341   10.800  165.290   17.519 0.5073547E-01 20.58014 
1 1 1    3   11    3 o  124.198   12.215  1277.52  238.843  1112.10  301.718  1555.16  390.890  113.773   17.160  134.004   18.806 -20.23112 25.45812 
1 1 1    3   11    4 o   53.081   20.146  196.407  235.051  196.407  235.051   0.0000   0.0000   53.081   20.146  ?   ?  0.000000 20.14587 
1 1 1    3   11    5 o   68.201   21.133  422.486  253.620  422.486  253.620   0.0000   0.0000   68.201   21.133  ?   ?  0.000000 21.13272 
1 1 1    3   11    6 o  119.573   12.244  1203.79  230.221  1187.71  307.535  1224.29  347.231  115.962   17.144  116.251   19.411 -0.2893295 25.89776 
1 1 1    3   11    7 o   95.131   15.195  796.141  222.808  682.953  277.881  999.919  372.851   84.719   20.733  100.745   23.614 -16.02609 31.42429 
1 1 1    3   11    8 o  116.558   14.137  1185.07  257.446  1349.48  357.142  1007.23  371.445  120.379   19.249   99.950   23.665 20.42883 30.50543 
1 1 1    3   11    9 o   39.955   18.763 -193.4802  304.084   0.0000   0.0000 -193.4802  304.084  ?   ?    39.955   18.763 0.000000 18.76299 
1 1 1    3   11   10 o  107.138   14.797  1026.00  246.114  1148.69  347.961  903.179  348.155  108.011   20.953   93.003   23.469 15.00891 31.46196 
1 1 1    3   11   11 o   88.405   18.179  749.046  247.770  802.211  332.010  682.221  372.229   86.602   23.456   77.421   25.764 9.181534 34.84174 
1 1 1    3   11   12 o   50.298   19.540  214.868  224.691  187.546  287.985  257.377  359.213   51.038   21.283   56.092   23.604 -5.053307 31.78218 
1 1 1    3   11   13 o   82.796   19.224  686.919  248.996  817.007  328.891  512.235  381.120   86.125   23.354   66.724   25.574 19.40078 34.63270 
1 1 1    3   11   14 o   56.064   19.902  315.480  223.294  387.692  284.511  199.659  360.323   60.363   22.318   52.978   22.992 7.385067 32.04259 
1 1 1    3   11   15 f   47.112   18.044  210.134  189.653  351.679  260.635   50.850  276.486   56.115   21.234   42.759   19.257 13.35630 28.66566 
1 1 1    3   11   16 o   69.284   20.240  564.019  237.689   0.0000   0.0000  564.019  237.689  ?   ?    69.284   20.240 0.000000 20.24019 
1 1 1    3   11   17 o   41.432   14.995  178.134  127.420  231.038  178.953  123.730  181.471   45.088   17.460   38.707   16.551 6.381161 24.05784 
1 1 1    3   12    0 o   47.919   20.232   62.263  265.312   62.263  265.312   0.0000   0.0000   47.919   20.232  ?   ?  0.000000 20.23191 
1 1 1    3   12    1 o   52.272   21.006  152.996  267.855  152.996  267.855   0.0000   0.0000   52.272   21.006  ?   ?  0.000000 21.00624 
1 1 1    3   12    2 o   65.433   8.5926  353.846   87.510  363.808   92.252  264.369  276.483   66.264   8.9580   58.436   21.922 7.828255 23.68182 
1 1 1    3   12    3 o  109.988   9.3446  996.501  162.383  1091.79  196.175  789.123  289.401  114.537   10.868   92.594   20.166 21.94299 22.90845 
1 1 1    3   12    4 o   43.736   17.586  104.295  187.841   50.240  246.940  178.522  289.372   45.144   19.306   53.655   21.738 -8.511723 29.07299 
1 1 1    3   12    5 o   42.263   17.678   68.340  199.579   43.663  253.851  108.284  322.963   44.982   19.410   51.769   22.107 -6.787079 29.41863 
1 1 1    3   12    6 o   45.859   18.725  118.698  216.740  184.538  275.679   12.129  350.731   52.327   21.211   49.315   21.988 3.011391 30.55128 
1 1 1    3   12    7 o   47.690   21.245   17.096  326.697   0.0000   0.0000   17.096  326.697  ?   ?    47.690   21.245 0.000000 21.24539 
1 1 1    3   12    8 o  130.196   13.700  1485.65  280.231  1541.34  377.077  1416.96  418.814  127.544   19.125  118.134   23.054 9.410011 29.95457 
1 1 1    3   12    9 o  144.258   14.278  1844.79  324.222  1767.34  418.673  1960.82  512.448  135.024   20.049  136.867   24.367 -1.842758 31.55491 
1 1 1    3   12   10 o   83.746   20.047  704.021  264.224  795.789  337.692  559.141  424.306   85.306   23.876   69.613   26.905 15.69353 35.97099 
1 1 1    3   12   11 o   62.276   21.228  402.616  252.700  455.004  324.396  321.763  403.004   64.600   23.842   59.122   24.947 5.478317 34.50774 
1 1 1    3   12   12 o   47.677   20.804  104.138  298.355  104.138  298.355   0.0000   0.0000   47.677   20.804  ?   ?  0.000000 20.80396 
1 1 1    3   12   13 o   41.913   18.513   44.376  242.883   54.540  310.548   28.364  389.775   45.787   20.532   48.344   22.192 -2.556530 30.23351 
1 1 1    3   12   14 o   45.954   17.816  197.140  186.501  322.169  280.220   97.716  249.885   54.021   21.564   43.056   18.906 10.96499 28.67843 
1 1 1    3   12   15 o   43.021   17.476  167.222  187.571   0.0000   0.0000  167.222  187.571  ?   ?    43.021   17.476 0.000000 17.47602 
1 1 1    3   12   16 f   34.937   15.523   58.556  173.253   58.556  173.253   0.0000   0.0000   34.937   15.523  ?   ?  0.000000 15.52318 
1 1 1    3   13    0 o  163.654   9.7609  2212.68  253.631  2343.16  329.663  2023.41  397.036  166.613   12.496  151.552   16.702 15.06139 20.85932 
1 1 1    3   13    1 o   83.079   7.9373  567.747  103.900  551.140  109.477  718.397  329.734   81.654   8.5318   85.108   23.511 -3.454796 25.01130 
1 1 1    3   13    2 o  106.839   9.8057  951.011  165.234  958.133  186.588  925.128  355.698  106.593   11.139   96.474   23.364 10.11887 25.88325 
1 1 1    3   13    3 o  140.888   9.0192  1641.99  201.614  1607.49  224.103  1788.47  461.773  138.705   10.201  136.008   22.040 2.697357 24.28673 
1 1 1    3   13    4 o   56.791   23.577  226.079  351.196   0.0000   0.0000  226.079  351.196  ?   ?    56.791   23.577 0.000000 23.57680 
1 1 1    3   13    5 o   45.646   18.597  126.422  213.204  177.059  275.721   51.118  336.236   51.344   21.060   49.182   21.750 2.161583 30.27476 
1 1 1    3   13    6 o   54.312   19.951  264.138  226.751  265.344  290.399  262.255  362.946   55.967   22.074   57.835   23.986 -1.867451 32.59715 
1 1 1    3   13    7 o   40.736   18.209 -13.9548  242.146 -141.0454  303.309  209.414  402.105   40.882   19.048   56.617   24.430 -15.73532 30.97781 
1 1 1    3   13    8 o   59.802   21.476  356.332  260.737  438.826  335.429  230.388  414.458   64.459   24.153   56.963   24.690 7.496033 34.53969 
1 1 1    3   13    9 o   37.471   17.407 -112.3359  250.346 -101.0487  310.452 -133.3225  423.323   41.837   19.418   46.953   22.078 -5.115932 29.40247 
1 1 1    3   13   10 o   80.710   24.678  749.045  347.177  749.045  347.177   0.0000   0.0000   80.710   24.678  ?   ?  0.000000 24.67843 
1 1 1    3   13   11 o   74.913   21.623  603.155  272.738  687.505  345.324  463.296  444.663   76.628   24.778   64.030   26.551 12.59814 36.31695 
1 1 1    3   13   12 o   50.584   20.454  235.208  255.684  277.782  345.721  183.806  379.871   54.133   22.988   51.578   22.948 2.555382 32.48200 
1 1 1    3   13   13 o   38.468   15.831  103.236  156.454  282.172  298.072   35.192  183.810   51.571   21.591   36.467   16.106 15.10410 26.93653 
1 1 1    3   13   14 o   42.321   15.975  173.912  147.292  225.266  282.302  154.703  172.656   47.299   20.439   41.546   16.805 5.752724 26.46101 
1 1 1    3   13   15 o   32.833   14.647   40.363  155.887   40.363  155.887   0.0000   0.0000   32.833   14.647  ?   ?  0.000000 14.64742 
1 1 1    3   14    0 o  145.888   12.075  1820.17  278.454  2299.00  415.312  1429.15  375.306  159.536   16.562  122.477   19.894 37.05881 25.88628 
1 1 1    3   14    1 o   64.055   9.2994  346.609   92.234  348.545   95.990  323.307  332.991   64.088   9.6931   60.122   23.661 3.966190 25.56993 
1 1 1    3   14    2 o   54.593   9.4094  253.960   78.976  251.823   81.377  288.594  327.580   54.231   9.7670   58.130   23.276 -3.899170 25.24231 
1 1 1    3   14    3 o   31.830   10.648   81.996   63.569   76.319   64.742  234.452  335.520   31.156   10.741   55.767   23.089 -24.61120 25.46528 
1 1 1    3   14    4 o  146.116   10.020  1796.86  232.110  1726.83  256.973  2107.15  540.893  142.119   11.433  141.282   24.913 0.8369904 27.41126 
1 1 1    3   14    5 o  120.350   17.115  1349.30  319.275  1285.26  419.671  1437.28  491.936  109.246   24.668  111.539   27.761 -2.293358 37.13752 
1 1 1    3   14    6 o  125.386   16.825  1467.10  328.007  1440.53  428.346  1504.76  510.012  116.122   23.923  112.237   28.451 3.885643 37.17206 
1 1 1    3   14    7 o   55.849   21.479  296.838  269.401  336.802  339.838  229.250  441.952   58.842   23.656   56.899   25.060 1.942211 34.46178 
1 1 1    3   14    8 o   49.583   22.089   93.001  353.134   93.001  353.134   0.0000   0.0000   49.583   22.089  ?   ?  0.000000 22.08858 
1 1 1    3   14    9 o   44.833   19.717   65.950  272.676 -14.5273  338.756  214.048  459.540   45.523   20.820   56.346   25.142 -10.82335 32.64392 
1 1 1    3   14   10 o   44.554   19.549   82.051  266.727   50.069  339.884  133.322  430.344   46.760   21.178   52.235   23.726 -5.475643 31.80250 
1 1 1    3   14   11 o   74.193   17.527  566.593  204.108  949.516  380.095  411.430  241.952   84.437   25.823   59.978   20.759 24.45986 33.13241 
1 1 1    3   14   12 o   30.806   13.971 -22.2502  148.506   0.0000   0.0000 -22.2502  148.506  ?   ?    30.806   13.971 0.000000 13.97116 
1 1 1    3   14   13 o   26.885   12.516 -59.2991  130.516 -110.3975  239.938 -37.8262  155.540   33.636   16.049   30.074   13.883 3.561972 21.22053 
1 1 1    3   14   14 o   26.846   11.880   11.432  100.490   67.694  140.815 -46.9555  143.450   33.176   14.386   27.920   13.039 5.255468 19.41559 
1 1 1    3   15    0 f   64.289   9.7114  352.553   96.478  368.907  100.280  149.012  353.768   65.721   9.8712   52.563   22.797 13.15848 24.84234 
1 1 1    3   15    1 o   56.535   10.039  275.483   87.213  267.063   89.386  442.322  397.876   55.465   10.488   64.955   25.768 -9.489750 27.82105 
1 1 1    3   15    2 o  110.149   10.786  1038.23  187.077  1108.45  210.082  769.287  411.164  113.090   11.821   80.072   27.079 33.01774 29.54706 
1 1 1    3   15    3 o   46.440   11.759  192.440   87.185  207.854   89.272 -125.6808  405.562   48.286   11.712   46.408   21.754 1.877415 24.70593 
1 1 1    3   15    4 o   69.524   10.909  420.312  116.988  453.758  121.842   25.421  418.662   72.288   10.907   50.435   23.096 21.85256 25.54166 
1 1 1    3   15    5 f   77.161   22.506  649.492  294.083  581.091  381.284  749.939  462.047   69.925   25.840   75.816   28.360 -5.890724 38.36612 
1 1 1    3   15    6 o   48.735   21.860   71.425  352.255   71.425  352.255   0.0000   0.0000   48.735   21.860  ?   ?  0.000000 21.86004 
1 1 1    3   15    7 o   57.524   22.307  332.801  292.428  377.286  372.266  261.117  472.560   60.243   24.563   57.725   25.643 2.518879 35.50903 
1 1 1    3   15    8 o   38.999   18.141 -91.6675  273.348 -116.4133  346.604 -50.9552  444.576   42.528   19.991   48.249   22.667 -5.720772 30.22332 
1 1 1    3   15    9 o   44.073   18.042  156.024  201.886   63.320  319.905  217.381  260.257   44.935   20.427   48.913   20.300 -3.978863 28.79895 
1 1 1    3   15   10 o   34.468   14.750   52.630  144.322   0.0000   0.0000   52.630  144.322  ?   ?    34.468   14.750 0.000000 14.75004 
1 1 1    3   15   11 o   48.159   15.531  241.680  135.734  405.252  297.509  198.683  152.534   54.962   22.120   44.163   16.339 10.79829 27.50026 
1 1 1    3   15   12 o   37.857   14.200  142.263  115.997  182.993  184.587  115.682  149.120   41.481   17.146   36.708   15.311 4.773266 22.98752 
1 1 1    3   16    0 o   71.875   10.456  447.134  116.359  456.288  121.297  341.517  411.996   72.418   10.834   59.445   25.161 12.97301 27.39455 
1 1 1    3   16    1 o   38.795   11.900  132.765   80.656  132.178   82.167  148.281  422.387   38.742   12.033   53.317   23.925 -14.57463 26.78005 
1 1 1    3   16    2 o   63.565   26.183  455.410  428.457  455.410  428.457   0.0000   0.0000   63.565   26.183  ?   ?  0.000000 26.18340 
1 1 1    3   16    3 o   55.525   11.777  275.642  101.069  275.642  101.069   0.0000   0.0000   55.525   11.777  ?   ?  0.000000 11.77703 
1 1 1    3   16    4 o   71.824   10.561  447.909  117.374  456.277  121.520  331.518  453.224   72.336   10.868   59.337   25.769 12.99842 27.96734 
1 1 1    3   16    5 o   64.583   10.706  365.293  106.425  354.375  109.125  577.758  481.401   63.327   11.214   67.029   27.697 -3.701622 29.88072 
1 1 1    3   16    6 o   29.474   11.542   54.605   78.880   56.649   80.702   10.861  373.306   29.856   11.679   46.376   21.443 -16.52039 24.41716 
1 1 1    3   16    7 o   36.322   15.729   50.177  167.878  213.235  295.517 -27.5181  203.989   49.106   21.063   35.449   16.191 13.65703 26.56682 
1 1 1    3   16    8 o   38.630   15.390  119.665  142.475   0.0000   0.0000  119.665  142.475  ?   ?    38.630   15.390 0.000000 15.38999 
1 1 1    3   16    9 o   29.925   13.098   18.485  119.093  113.080  271.013  -4.1525  132.579   42.589   19.134   29.919   13.416 12.66939 23.36862 
1 1 1    3   16   10 f   34.021   13.783   93.731  116.336   97.390  206.293   92.025  140.873   38.012   16.912   35.068   14.771 2.943432 22.45410 
1 1 1    3   17    0 f   34.473   12.008   97.990   81.019   94.104   82.432  208.438  439.424   34.109   12.094   54.751   24.497 -20.64257 27.31962 
1 1 1    3   17    1 o   74.759   10.767  488.476  124.679  522.401  130.124  108.365  435.565   77.296   10.854   51.744   23.644 25.55215 26.01568 
1 1 1    3   17    2 o   93.168   11.872  770.965  172.414  826.359  187.693  471.669  436.278   95.923   12.570   62.213   26.088 33.71009 28.95845 
1 1 1    3   17    3 o   94.951   11.103  796.266  164.980  925.829  185.252  299.569  362.717  102.022   11.590   54.470   23.348 47.55199 26.06668 
1 1 1    3   17    4 o   80.601   11.834  588.757  147.609  818.398  197.627  299.000  221.992   93.478   13.658   52.630   19.663 40.84710 23.94114 
1 1 1    3   17    5 o   74.543   9.4989  486.529  110.372  607.105  151.497  350.134  161.128   81.324   12.044   57.868   16.596 23.45506 20.50524 
1 1 1    3   17    6 o   39.026   11.670  142.361   78.266  178.277   97.051   75.563  132.357   42.977   13.028   34.730   14.451 8.246906 19.45630 
1 1 1    3   17    7 o   41.089   11.822  161.708   81.649  264.365  102.312 -18.3318  135.494   52.233   12.456   29.269   13.301 22.96413 18.22275 
1 1 1    3   17    8 o   26.011   11.832 -17.7804  107.521   3.5713  172.689 -31.2983  137.405   32.257   14.794   28.210   13.031 4.046495 19.71503 
1 1 1    3   18    0 o   48.765   11.476  220.301   87.775  238.355   97.819  145.679  198.871   50.294   12.297   42.526   17.705 7.768570 21.55652 
1 1 1    3   18    1 o   42.605   12.149  171.328   86.591  227.217  101.697   23.998  165.115   48.632   12.899   34.281   15.197 14.35112 19.93292 
1 1 1    3   18    2 o   28.629   10.876   60.411   68.543   98.962   77.518 -77.7579  146.754   33.627   11.744   28.154   13.162 5.472645 17.63946 
1 1 1    3   18    3 o   44.420   12.125  188.900   88.307  352.143  113.058 -66.5149  141.420   61.148   12.020   27.920   13.008 33.22803 17.71136 
1 1 1    3   18    4 o   27.349   10.744   51.047   68.548   88.237   80.260 -49.2155  131.783   32.175   11.862   27.450   12.709 4.724514 17.38465 
1 1 1    3   18    5 o   38.547   11.623  144.965   77.401  207.423   94.924   21.047  133.706   45.356   12.646   30.474   13.583 14.88171 18.55820 
1 1 1    3   18    6 o   33.294   11.759  105.383   77.863  144.005   95.418   28.412  134.704   37.588   13.035   30.499   13.610 7.089823 18.84558 
1 1 1    3   19    0 o   52.935   10.544  262.274   85.901  329.193  103.743  116.332  153.205   58.682   11.495   37.130   15.506 21.55242 19.30227 
1 1 1    3   19    1 o   38.711   15.686  150.069  150.693   0.0000   0.0000  150.069  150.693  ?   ?    38.711   15.686 0.000000 15.68555 
1 1 1    3   19    2 o   23.714   10.114   19.739   67.450   34.631   78.451 -22.4697  132.078   26.191   11.027   27.787   12.815 -1.596119 16.90594 
1 1 1    4  -20    2 o   19.507   8.7106  -2.6983   55.265 -16.6446   75.708   13.210   80.858   21.301   9.7791   23.771   10.581 -2.469664 14.40802 
1 1 1    4  -20    3 o   43.879   9.6003  189.736   65.322  189.325   88.487  190.228   96.834   40.934   12.447   40.241   13.129 0.6936035 18.09101 
1 1 1    4  -20    4 o   42.962   8.9146  177.697   59.087  297.658   94.138   99.715   75.900   53.174   11.439   31.028   11.516 22.14519 16.23179 
1 1 1    4  -20    5 o   35.923   9.4255  128.454   54.683  180.950   82.723   87.711   72.876   40.311   11.985   29.610   11.222 10.70167 16.41890 
1 1 1    4  -19    0 o   33.229   10.717  105.373   64.632 -109.5846  265.538  118.910   66.635   33.332   16.150   35.062   10.827 -1.729931 19.44358 
1 1 1    4  -19    1 o   37.535   9.2510  131.099   55.030  181.785   92.587  103.414   68.428   42.020   12.722   33.008   11.048 9.011478 16.84922 
1 1 1    4  -19    2 o   17.665   7.9555 -14.3866   47.184   13.798   78.231 -30.5019   59.155   24.590   10.693   18.663   8.5962 5.926550 13.71953 
1 1 1    4  -19    3 o   70.870   7.2392  435.285   80.683  765.142  178.065  350.067   90.507   86.918   13.264   61.795   9.4855 25.12319 16.30689 
1 1 1    4  -19    4 o   43.274   8.8042  171.189   58.701  298.379  105.314  113.861   70.703   54.418   12.409   34.332   11.219 20.08538 16.72844 
1 1 1    4  -19    5 o   26.697   9.4238   61.416   49.999  100.421   80.853   37.264   63.622   32.717   11.929   24.913   10.156 7.804333 15.66649 
1 1 1    4  -19    6 o   56.578   7.7828  283.568   68.375  390.126  114.582  224.641   85.208   62.724   11.888   47.624   11.374 15.09999 16.45258 
1 1 1    4  -19    7 o   30.395   10.947   85.346   67.786   84.709  317.400   85.377   69.387   38.347   18.342   30.447   11.059 7.900370 21.41753 
1 1 1    4  -19    8 o   39.514   18.313  185.757  274.608  185.757  274.608   0.0000   0.0000   39.514   18.313  ?   ?  0.000000 18.31272 
1 1 1    4  -19    9 o   55.776   7.8760  282.077   68.119  256.942   90.994  314.121  102.741   49.718   11.674   54.698   12.097 -4.980789 16.81137 
1 1 1    4  -19   10 o   35.638   9.4197  125.790   54.355  185.118   79.878   74.627   74.178   41.353   11.626   28.386   11.169 12.96696 16.12139 
1 1 1    4  -19   11 o   27.951   12.716   39.444  124.243   39.444  124.243   0.0000   0.0000   27.951   12.716  ?   ?  0.000000 12.71559 
1 1 1    4  -18    0 o   24.719   9.4529   42.198   51.997   47.749   81.203   38.340   67.697   28.335   11.503   26.047   10.528 2.287052 15.59309 
1 1 1    4  -18    1 o   92.261   7.1179  719.665  103.937  1009.28  202.897  616.627  121.022  103.643   12.528   83.798   9.2062 19.84477 15.54674 
1 1 1    4  -18    2 o   30.863   9.8285   84.157   54.491   90.557   80.050   78.631   74.385   32.690   11.877   31.040   11.423 1.649406 16.47898 
1 1 1    4  -18    3 o   53.241   11.596  265.316   95.683  293.679  100.482 -10.4869  313.339   56.077   11.616   40.548   19.043 15.52951 22.30637 
1 1 1    4  -18    4 o   49.226   11.743  228.947   90.916  244.694   94.906   53.402  316.871   50.820   11.915   42.229   19.606 8.591286 22.94297 
1 1 1    4  -18    5 o   26.637   10.903   37.464   73.720   48.825   75.963 -146.4922  305.656   27.945   11.202   36.646   17.650 -8.701382 20.90429 
1 1 1    4  -18    6 o   19.403   8.3608   2.7506   46.966   27.022   73.095 -14.3160   61.293   25.530   10.691   20.440   9.1469 5.090508 14.06957 
1 1 1    4  -18    7 o   95.947   7.7319  792.770  117.323  1055.99  227.226  697.091  136.997  102.497   14.287   87.871   9.9500 14.62601 17.41072 
1 1 1    4  -18    8 o   38.452   9.4149  136.311   57.280  198.331   87.869   90.480   75.535   44.884   12.029   31.914   11.546 12.96936 16.67404 
1 1 1    4  -18    9 o   20.830   8.6594   17.179   47.469   25.314   70.117   10.296   64.497   24.672   10.408   22.657   9.7801 2.015612 14.28203 
1 1 1    4  -18   10 o   51.993   10.969  260.930   88.102   57.800  298.391  280.329   92.213   38.359   18.186   53.827   11.109 -15.46784 21.31084 
1 1 1    4  -18   11 o   25.082   10.620   29.754   73.429   0.0000   0.0000   29.754   73.429  ?   ?    25.082   10.620 0.000000 10.61969 
1 1 1    4  -18   12 o   39.810   9.1016  150.352   56.534  158.652   78.796  141.546   81.159   38.973   11.722   36.690   12.022 2.283184 16.79063 
1 1 1    4  -18   13 o   18.980   8.3765   1.4471   49.628  -4.6464   66.126   9.3061   75.097   20.853   9.4021   22.888   10.192 -2.035627 13.86637 
1 1 1    4  -18   14 o   23.269   9.3699   41.344   53.410   30.713   80.811   49.589   71.171   24.570   10.771   25.392   10.584 -0.8220501 15.10074 
1 1 1    4  -17    0 o   39.406   9.2067  137.307   56.824  130.394   84.858  142.927   76.512   38.019   12.282   39.608   11.458 -1.589157 16.79702 
1 1 1    4  -17    1 o   23.156   9.0694   30.949   48.714   13.552   73.821   44.369   64.833   24.945   10.609   26.760   10.468 -1.814745 14.90381 
1 1 1    4  -17    2 o   70.320   6.9144  413.828   76.551  586.830  139.385  339.107   91.603   81.152   11.056   62.301   9.5205 18.85097 14.59032 
1 1 1    4  -17    3 o   35.794   9.0423  113.368   51.642  194.853   85.702   66.915   64.709   45.963   11.669   29.349   10.676 16.61412 15.81627 
1 1 1    4  -17    4 o  101.876   7.1086  867.793  114.787  1014.26  194.076  788.992  142.356  106.256   11.642   95.436   9.4772 10.81939 15.01164 
1 1 1    4  -17    5 o   69.428   6.4995  401.819   71.138  455.179  111.284  364.948   92.507   71.961   9.9628   64.763   9.2151 7.197121 13.57114 
1 1 1    4  -17    6 o  113.732   7.3341  1085.07  132.335  1381.04  246.184  964.804  156.937  122.549   12.783  105.552   9.4206 16.99669 15.87913 
1 1 1    4  -17    7 o   51.806   7.7764  229.975   62.273  251.238   93.082  212.747   83.786   52.250   11.482   48.173   11.128 4.076302 15.99011 
1 1 1    4  -17    8 o  116.050   10.795  1199.67  197.530  1352.14  231.607  792.862  378.316  121.667   12.095   73.093   25.909 48.57424 28.59343 
1 1 1    4  -17    9 o   28.336   9.4350   68.140   49.918   93.570   75.581   48.465   66.482   32.956   11.591   27.148   10.606 5.808369 15.71118 
1 1 1    4  -17   10 o   21.792   9.4879   0.8705   61.748   0.0000   0.0000   0.8705   61.748  ?   ?    21.792   9.4879 0.000000 9.487876 
1 1 1    4  -17   11 o   21.807   8.8784   23.138   48.549   19.844   68.695   26.424   68.621   24.236   10.267   24.816   10.372 -0.5801487 14.59425 
1 1 1    4  -17   12 o   36.560   9.3874  124.150   55.023  149.250   79.146  100.670   76.549   38.904   11.759   32.931   11.657 5.973358 16.55722 
1 1 1    4  -17   13 o   88.377   11.576  758.475  159.258   0.0000   0.0000  758.475  159.258  ?   ?    88.377   11.576 0.000000 11.57619 
1 1 1    4  -17   14 o   27.454   9.6388   67.817   52.250   64.157   70.284   72.338   78.119   27.928   10.906   29.205   11.471 -1.277084 15.82825 
1 1 1    4  -17   15 o   38.820   9.7557  149.942   60.334  186.082   85.533  114.151   85.119   41.016   12.185   32.726   12.186 8.290462 17.23287 
1 1 1    4  -17   16 o   22.759   9.3994   35.233   55.403   31.396   83.141   38.298   74.304   24.779   10.893   24.627   10.562 0.1518021 15.17273 
1 1 1    4  -16    0 o   81.290   9.7022  570.667  123.313  370.376  356.319  597.919  131.434   57.692   23.833   82.942   10.147 -25.25027 25.90264 
1 1 1    4  -16    1 o   33.327   10.978   95.151   67.645 -163.0762  337.984  105.926   69.042   40.429   19.222   34.809   11.061 5.620327 22.17747 
1 1 1    4  -16    2 o   56.602   7.1698  269.141   63.280  258.762   92.288  278.351   86.934   53.689   11.142   56.288   10.052 -2.599720 15.00585 
1 1 1    4  -16    3 o   49.176   7.6604  205.587   58.128  321.245  100.277  147.054   71.336   60.110   10.859   40.431   10.840 19.67870 15.34321 
1 1 1    4  -16    4 o   52.793   7.0134  234.290   57.596  301.999   93.106  192.317   73.305   58.473   10.362   46.500   10.167 11.97316 14.51707 
1 1 1    4  -16    5 o   23.672   8.7599   39.178   43.851   28.015   67.106   47.498   57.930   25.413   10.403   26.421   10.008 -1.008236 14.43497 
1 1 1    4  -16    6 o   67.425   9.9414  397.825  103.705  403.565  108.059  330.867  369.068   67.683   10.337   55.316   23.627 12.36659 25.78973 
1 1 1    4  -16    7 o   26.716   8.8614   58.913   44.048   95.899   67.494   31.473   58.135   33.265   10.966   24.518   9.8097 8.747231 14.71338 
1 1 1    4  -16    8 o   33.084   8.5916   96.284   45.741  120.438   68.619   76.969   61.363   36.547   10.927   30.395   10.458 6.151281 15.12523 
1 1 1    4  -16    9 o   35.164   10.593  110.888   64.307  319.568  425.936  106.021   65.053   54.009   24.145   34.481   10.706 19.52784 26.41179 
1 1 1    4  -16   10 o   41.677   8.3918  151.904   53.855  185.070   78.819  122.861   73.758   44.893   11.076   36.775   11.397 8.117699 15.89209 
1 1 1    4  -16   11 o   36.127   11.355  118.453   72.929  115.682   74.671  175.758  339.557   35.784   11.517   47.730   21.432 -11.94609 24.33042 
1 1 1    4  -16   12 o   97.229   6.8829  793.614  106.052  777.139  151.372  809.497  148.626   93.382   10.336   95.752   9.8732 -2.369324 14.29391 
1 1 1    4  -16   13 o   61.575   7.0482  323.439   67.976  299.569   92.053  352.066  100.809   57.092   10.495   61.925   10.587 -4.833176 14.90741 
1 1 1    4  -16   14 o   91.544   7.8991  730.184  114.209  747.907  157.247  710.397  166.152   88.868   11.353   85.090   12.625 3.777229 16.97893 
1 1 1    4  -16   15 o   72.024   7.4088  452.900   83.899  440.452  113.581  467.848  124.466   67.877   10.857   69.085   11.714 -1.208344 15.97150 
1 1 1    4  -16   16 o   36.996   9.9202  133.448   59.740  117.958   79.521  153.517   90.514   34.036   11.894   37.815   12.706 -3.778618 17.40434 
1 1 1    4  -16   17 o   24.318   9.6523   47.257   55.853   34.266   78.437   60.619   79.550   24.899   10.767   27.131   11.239 -2.231850 15.56364 
1 1 1    4  -15    0 o   75.668   6.3872  471.615   76.368  587.122  132.151  413.700   93.576   82.561   10.256   69.951   8.5659 12.61031 13.36274 
1 1 1    4  -15    1 o  110.337   6.1987  997.666  108.648  1097.30  172.656  932.349  139.798  113.651   9.6147  105.493   8.3772 8.157593 12.75225 
1 1 1    4  -15    2 o   41.272   7.3463  144.317   46.588  171.746   73.052  125.513   60.485   44.050   10.539   37.806   9.9098 6.243816 14.46599 
1 1 1    4  -15    3 o   78.961   6.2287  512.647   77.810  610.240  130.002  458.169   97.129   84.405   9.8413   73.714   8.4117 10.69071 12.94628 
1 1 1    4  -15    4 o   56.050   6.3525  260.191   55.788  249.911   81.150  269.405   76.822   53.590   9.8570   56.105   8.8802 -2.515144 13.26717 
1 1 1    4  -15    5 o   53.229   18.549  279.126  193.329  241.769  274.779  315.747  272.057   52.092   21.155   55.909   21.562 -3.817230 30.20677 
1 1 1    4  -15    6 o   43.799   9.4564  167.830   64.128  437.688  300.421  154.947   65.641   62.341   22.954   41.892   9.9681 20.44822 25.02531 
1 1 1    4  -15    7 o   76.922   6.5258  489.318   79.311  531.024  123.397  459.963  103.527   78.296   10.118   73.390   9.0348 4.905998 13.56440 
1 1 1    4  -15    8 o   57.281   8.9316  282.541   78.941  112.023  332.037  292.756   81.271   47.766   21.338   58.277   9.0357 -10.51126 23.17272 
1 1 1    4  -15    9 o  124.084   7.1223  1280.95  140.370  1374.03  226.331  1222.76  178.943  124.496   11.529  119.349   9.4781 5.146973 14.92465 
1 1 1    4  -15   10 o   72.144   6.3597  432.011   72.433  395.251   97.402  477.492  108.341   67.524   9.2895   74.267   9.3535 -6.742241 13.18273 
1 1 1    4  -15   11 o  132.612   8.0994  1488.10  170.497  1483.82  239.871  1492.47  242.387  128.337   11.852  128.587   11.955 -0.2492676 16.83423 
1 1 1    4  -15   12 o  104.914   6.9666  920.302  115.917  895.862  164.207  944.579  163.658  100.769   10.364  103.823   10.007 -3.053963 14.40657 
1 1 1    4  -15   13 o   70.291   9.7885  435.317  106.765  452.484  111.676  252.906  364.039   71.490   10.073   50.712   22.518 20.77740 24.66875 
1 1 1    4  -15   14 o   52.967   7.7061  241.210   63.195  259.572   89.870  223.250   88.881   53.164   10.962   48.849   11.583 4.314301 15.94818 
1 1 1    4  -15   15 o   33.234   9.5341  100.900   53.171  101.780   71.931   99.840   78.949   33.384   11.326   33.330   11.834 0.5399704E-01 16.38028 
1 1 1    4  -15   16 o   16.240   7.9784 -125.1118   71.567   0.0000   0.0000 -125.1118   71.567  ?   ?    16.240   7.9784 0.000000 7.978386 
1 1 1    4  -15   17 o   28.572   10.014   73.988   56.384   71.181   76.007   77.422   84.080   29.142   11.352   30.178   11.886 -1.035873 16.43599 
1 1 1    4  -15   18 o   31.741   10.359  101.720   60.289  104.869   83.590   98.305   87.038   31.847   12.031   31.229   12.153 0.6170864 17.10113 
1 1 1    4  -14    0 o  134.874   8.6234  1513.85  184.541  1522.26  212.988  1488.50  369.616  134.285   10.016  124.187   19.285 10.09822 21.73127 
1 1 1    4  -14    1 o   95.766   7.8082  759.408  118.231  747.507  127.305  834.079  318.876   94.678   8.5213   89.618   22.376 5.060089 23.94390 
1 1 1    4  -14    2 o   54.433   8.9579  251.854   75.068  235.753   77.877  463.052  282.047   52.370   9.6795   66.775   22.429 -14.40475 24.42826 
1 1 1    4  -14    3 o   43.078   7.0349  155.493   46.668  163.076   68.748  149.012   63.555   43.246   10.142   41.407   9.7791 1.839176 14.08886 
1 1 1    4  -14    4 o   79.355   8.0659  524.701  100.673  515.633  107.507  589.302  286.951   78.369   8.7499   74.685   22.348 3.684441 24.00024 
1 1 1    4  -14    5 o   57.899   6.1403  275.865   55.840  291.846   81.692  261.849   76.504   58.576   9.0341   55.455   8.9543 3.121067 12.71982 
1 1 1    4  -14    6 o  107.215   6.2536  940.742  106.479  1043.35  171.223  876.036  135.968  110.950   9.7752  102.407   8.3981 8.543388 12.88730 
1 1 1    4  -14    7 o   21.179   8.6783   15.633   46.762   51.183  274.426   14.570   47.456   44.398   19.641   21.177   8.7176 23.22045 21.48849 
1 1 1    4  -14    8 o   28.086   9.6973   62.272   52.781   0.0000   0.0000   62.272   52.781  ?   ?    28.086   9.6973 0.000000 9.697346 
1 1 1    4  -14    9 o   61.412   9.3346  324.353   88.557   28.055  291.308  354.524   92.957   43.907   19.771   64.249   9.3447 -20.34187 21.86828 
1 1 1    4  -14   10 o   47.871   6.8072  192.139   50.512  172.709   69.308  214.152   73.771   44.187   10.059   49.470   9.6959 -5.282940 13.97149 
1 1 1    4  -14   11 o   44.988   7.3005  171.706   50.591  186.001   72.257  157.959   70.856   45.744   10.167   41.966   10.586 3.778358 14.67789 
1 1 1    4  -14   12 o   56.205   6.8336  264.953   60.002  205.756   77.245  355.009   95.274   47.930   10.403   63.759   9.6720 -15.82946 14.20435 
1 1 1    4  -14   13 o   26.087   8.8319   55.425   43.738   62.206   60.641   48.073   63.144   28.405   10.335   26.935   10.388 1.470005 14.65317 
1 1 1    4  -14   14 o   78.080   9.4197  531.422  114.943  548.248  121.939  397.285  344.289   78.982   9.8966   56.245   23.346 22.73702 25.35744 
1 1 1    4  -14   15 o   31.842   9.5018   89.794   51.924   91.619   69.802   87.534   77.694   32.562   11.157   32.451   11.715 0.1112976 16.17741 
1 1 1    4  -14   16 o   94.025   7.3801  751.085  109.792  789.773  159.525  716.267  151.338   93.168   10.943   88.708   10.927 4.459450 15.46456 
1 1 1    4  -14   17 o   34.307   12.116  110.722   82.662   0.0000   0.0000  110.722   82.662  ?   ?    34.307   12.116 0.000000 12.11639 
1 1 1    4  -14   18 o   56.097   8.1988  281.967   71.194  258.922   96.326  309.711  105.693   50.537   12.109   55.250   12.309 -4.712971 17.26624 
1 1 1    4  -14   19 o   48.667   9.4730  227.736   70.888  256.321   98.612  197.170  101.973   48.410   12.636   41.269   13.473 7.140739 18.47133 
1 1 1    4  -13    0 o   93.766   5.9584  713.627   88.650  900.680  152.860  618.830  108.820  104.156   9.2989   86.685   7.9593 17.47112 12.24015 
1 1 1    4  -13    1 o   93.629   5.6821  710.232   84.455  753.571  130.021  678.601  111.077   95.503   8.6287   90.906   7.7341 4.596596 11.58754 
1 1 1    4  -13    2 o  117.560   5.8458  1116.51  109.614  1310.05  188.095  1016.98  134.885  125.731   9.4483  111.452   7.6337 14.27929 12.14676 
1 1 1    4  -13    3 o   78.048   5.7513  494.549   71.093  587.113  116.956  440.305   89.532   84.121   8.8494   73.066   7.8031 11.05450 11.79829 
1 1 1    4  -13    4 o   28.793   7.7634   69.985   36.467   78.132   52.926   62.621   50.318   30.802   9.6718   28.249   9.4734 2.553007 13.53845 
1 1 1    4  -13    5 o   23.480   7.8149   42.957   34.249   70.090   50.607   20.029   46.520   29.394   9.4834   21.826   8.7602 7.567987 12.91037 
1 1 1    4  -13    6 o   31.193   9.7707   80.745   54.050   69.677   55.834  245.671  215.537   29.661   9.9791   53.255   19.468 -23.59430 21.87652 
1 1 1    4  -13    7 o   69.719   5.9068  396.856   65.068  422.974  100.820  378.211   85.184   70.901   9.1270   67.372   8.0887 3.529633 12.19550 
1 1 1    4  -13    8 o   64.399   5.5799  338.561   56.750  299.706   76.883  385.072   84.117   59.724   8.2947   67.964   7.9074 -8.240761 11.45989 
1 1 1    4  -13    9 o   71.161   5.6988  413.850   64.140  381.326   85.111  456.600   97.578   67.474   8.0683   73.750   8.4475 -6.275635 11.68155 
1 1 1    4  -13   10 o   65.263   9.4161  364.462   95.182   0.0000   0.0000  364.462   95.182  ?   ?    65.263   9.4161 0.000000 9.416105 
1 1 1    4  -13   11 o   43.485   7.1444  159.581   47.831  143.403   65.661  177.872   69.818   40.271   10.209   44.966   9.9938 -4.694698 14.28601 
1 1 1    4  -13   12 f  128.388   7.6633  1373.69  156.214  1430.78  246.620  1335.44  201.877  126.836   12.347  124.500   10.257 2.336052 16.05184 
1 1 1    4  -13   13 o   51.512   7.2640  223.978   58.026  335.989   95.454  158.323   73.080   61.950   10.001   41.915   10.847 20.03577 14.75408 
1 1 1    4  -13   14 o  112.992   7.7814  1074.17  139.386  1168.20  215.315  1006.34  182.876  113.900   12.034  106.753   10.893 7.147118 16.23179 
1 1 1    4  -13   15 o   55.177   7.3284  258.224   62.900  260.060   83.625  255.832   95.451   54.028   10.075   52.690   11.666 1.337650 15.41382 
1 1 1    4  -13   16 o   65.485   6.9302  360.677   71.286  331.436   95.472  397.520  107.166   61.005   10.170   66.764   10.402 -5.759270 14.54763 
1 1 1    4  -13   17 o   19.558   8.4398   1.5592   47.998  -8.3245   62.881   15.358   74.297   21.276   9.4074   24.860   10.609 -3.584095 14.17940 
1 1 1    4  -13   18 o   66.290   12.035  424.145  122.569   0.0000   0.0000  424.145  122.569  ?   ?    66.290   12.035 0.000000 12.03545 
1 1 1    4  -13   19 o   60.251   8.1833  324.118   76.609  331.762  104.016  315.057  113.255   57.985   11.651   55.009   13.096 2.975773 17.52871 
1 1 1    4  -13   20 o   63.758   8.4495  375.352   83.811  464.759  128.081  308.404  110.833   65.950   12.636   52.555   13.231 13.39437 18.29536 
1 1 1    4  -12    0 o   77.421   5.8005  484.855   71.108  570.153  116.575  434.312   89.736   83.248   8.9182   72.811   7.8510 10.43668 11.88161 
1 1 1    4  -12    1 o  151.750   6.5892  1856.67  159.488  2079.93  265.119  1730.05  199.656  158.970   10.515  145.680   8.6309 13.29008 13.60380 
1 1 1    4  -12    2 o   85.902   6.3332  597.533   86.162  583.705  129.948  608.381  115.102   83.993   9.8892   86.174   8.4842 -2.180748 13.02989 
1 1 1    4  -12    3 o  201.277   11.183  3343.51  357.619  3343.51  357.619   0.0000   0.0000  201.277   11.183  ?   ?  0.000000 11.18342 
1 1 1    4  -12    4 o  113.698   6.0913  1044.09  110.065  1127.37  173.936  988.471  142.143  117.173   9.3855  110.069   8.1544 7.103844 12.43306 
1 1 1    4  -12    5 o   68.119   5.5487  375.742   59.764  390.309   89.839  364.179   80.044   68.795   8.3591   66.596   7.6761 2.199844 11.34883 
1 1 1    4  -12    6 f  157.823   9.7323  2052.45  243.796   0.0000   0.0000  2052.45  243.796  ?   ?   157.823   9.7323 0.000000 9.732260 
1 1 1    4  -12    7 o   95.498   6.0806  739.533   92.139  803.429  143.514  694.728  120.179   98.523   9.2404   91.895   8.2883 6.628059 12.41296 
1 1 1    4  -12    8 o   68.493   7.9393  388.047   85.126  411.398   93.542  275.506  205.354   70.369   8.5068   55.666   19.133 14.70235 20.93898 
1 1 1    4  -12    9 o  111.017   6.3981  1003.85  112.813  943.826  161.572  1060.95  157.587  106.242   9.6396  113.108   8.8043 -6.866562 13.05516 
1 1 1    4  -12   10 o  124.151   6.7426  1260.90  133.018  1148.69  180.992  1392.70  196.153  116.862   9.8005  128.867   9.6122 -12.00532 13.72752 
1 1 1    4  -12   11 o  122.728   6.7416  1235.64  131.463  1121.86  176.937  1375.86  196.418  115.208   9.7195  127.653   9.7198 -12.44492 13.74568 
1 1 1    4  -12   12 o   75.930   9.4523  491.749  111.999   0.0000   0.0000  491.749  111.999  ?   ?    75.930   9.4523 0.000000 9.452317 
1 1 1    4  -12   13 o   95.589   7.2661  758.783  109.955  868.222  171.529  682.444  143.261   99.890   10.945   88.886   10.295 11.00377 15.02635 
1 1 1    4  -12   14 o  105.201   6.9030  917.126  115.189  838.143  148.657  1035.81  182.226   98.881   9.5441  109.143   10.601 -10.26238 14.26461 
1 1 1    4  -12   15 o   82.211   6.5513  561.003   85.193  570.360  123.573  552.527  117.611   81.036   9.7565   79.976   9.3990 1.059975 13.54738 
1 1 1    4  -12   16 o   43.547   8.1782  164.495   54.718  171.775   73.990  155.707   81.290   43.458   10.737   41.062   11.791 2.395962 15.94710 
1 1 1    4  -12   17 o   48.322   8.1744  202.002   60.758  189.172   80.557  218.930   92.531   45.346   11.203   48.412   12.035 -3.066246 16.44214 
1 1 1    4  -12   18 o  109.367   7.9875  1021.59  138.372  1049.51  195.726  993.685  195.650  107.023   11.654  103.660   12.058 3.362267 16.76982 
1 1 1    4  -12   19 o   43.097   12.849  187.608   94.981   0.0000   0.0000  187.608   94.981  ?   ?    43.097   12.849 0.000000 12.84889 
1 1 1    4  -12   20 o   23.862   9.7868   32.081   59.541   37.371   77.928   24.660   92.289   26.260   11.019   26.644   11.600 -0.3841114 15.99931 
1 1 1    4  -12   21 o   24.136   10.071   36.559   64.535   17.397   88.066   58.785   94.844   24.802   11.041   28.155   12.000 -3.353163 16.30698 
1 1 1    4  -11    0 o  407.850   14.436 13726.61  939.079 15636.65  1708.70 12900.02  1124.06  419.863   25.638  391.762   17.989 28.10120 31.31898 
1 1 1    4  -11    1 o  122.853   6.2484  1214.40  122.035  1129.32  163.380  1321.77  183.543  117.952   8.7464  127.575   9.0793 -9.622505 12.60685 
1 1 1    4  -11    2 o  104.315   9.8932  889.175  162.639  963.336  226.347  810.015  233.851  107.556   13.491   97.823   15.505 9.733475 20.55224 
1 1 1    4  -11    3 o   93.920   8.2753  716.814  122.702  553.288  172.247  885.294  174.836   80.985   13.831  103.854   10.708 -22.86966 17.49192 
1 1 1    4  -11    4 o  129.910   6.5404  1359.29  135.089  1471.15  190.199  1245.43  191.902  134.609   8.9090  123.563   9.8179 11.04601 13.25756 
1 1 1    4  -11    5 o  153.885   9.4132  1926.56  229.935   0.0000   0.0000  1926.56  229.935  ?   ?   153.885   9.4132 0.000000 9.413182 
1 1 1    4  -11    6 o   46.661   5.9925  177.728   43.569  233.534   67.817  138.508   56.853   53.140   8.2702   40.564   9.0205 12.57608 12.23789 
1 1 1    4  -11    7 f  188.822   7.6215  2882.29  229.541  2844.70  317.865  2923.24  331.824  186.062   10.757  188.448   11.088 -2.385727 15.44849 
1 1 1    4  -11    8 o  142.175   6.4510  1630.50  146.291  1552.80  193.259  1734.76  223.876  137.800   8.8393  145.314   9.7150 -7.513550 13.13449 
1 1 1    4  -11    9 o  171.597   8.0531  2397.70  220.415  2263.23  330.209  2505.77  296.014  163.786   12.740  173.745   10.734 -9.958298 16.65931 
1 1 1    4  -11   10 o   52.937   8.0705  233.845   65.988  214.373   69.225  427.526  218.322   50.396   8.9394   67.398   19.315 -17.00270 21.28310 
1 1 1    4  -11   11 o  112.261   6.8357  1029.79  121.816  1087.72  196.455  993.602  155.269  113.283   11.012  109.318   8.9843 3.964767 14.21185 
1 1 1    4  -11   12 o  123.997   7.1873  1263.48  141.539  1251.12  211.724  1273.46  190.316  120.970   11.097  122.964   9.7845 -1.993729 14.79433 
1 1 1    4  -11   13 o   48.131   9.8378  201.601   72.975   0.0000   0.0000  201.601   72.975  ?   ?    48.131   9.8378 0.000000 9.837783 
1 1 1    4  -11   14 o   95.496   6.4213  750.263   97.240  715.145  136.609  786.331  138.444   91.596   9.4882   96.313   9.1207 -4.717171 13.16100 
1 1 1    4  -11   15 o   45.988   7.4508  179.287   52.783  173.075   71.582  186.689   78.142   44.118   10.351   45.649   10.885 -1.530998 15.02082 
1 1 1    4  -11   16 o   76.996   6.7208  493.233   81.711  537.029  122.084  457.692  109.977   78.508   9.9745   72.539   9.7523 5.969009 13.94982 
1 1 1    4  -11   17 o   38.289   10.952  133.105   70.262  136.168   71.652   56.459  358.420   38.687   11.058   45.640   21.070 -6.952564 23.79580 
1 1 1    4  -11   18 o   77.523   7.1055  504.895   86.882  472.238  114.091  549.975  134.048   73.174   10.040   78.299   11.040 -5.125374 14.92240 
1 1 1    4  -11   19 o   80.060   7.4504  545.486   94.048  552.963  128.327  536.810  138.232   78.262   10.549   76.059   11.775 2.203186 15.80905 
1 1 1    4  -11   20 o   38.519   10.807  142.262   69.096  106.658   87.489  201.284  112.645   33.940   12.404   43.606   14.157 -9.665489 18.82197 
1 1 1    4  -11   21 o   60.826   9.0734  340.204   85.336  303.390  106.111  407.609  143.582   54.193   12.527   59.986   15.036 -5.793571 19.57025 
1 1 1    4  -11   22 f   83.102   9.2528  662.623  120.563  779.611  180.684  568.734  161.867   81.354   14.454   67.631   15.356 13.72322 21.08834 
1 1 1    4  -10    0 o  181.164   7.3016  2633.87  210.987  2599.77  295.328  2669.42  301.531  179.130   10.381  181.499   10.460 -2.369278 14.73689 
1 1 1    4  -10    1 o  101.589   6.6057  830.673  106.455  835.843  122.355  814.568  215.946  101.757   7.5933   99.013   14.069 2.743713 15.98779 
1 1 1    4  -10    2 o  252.867   9.4000  5152.11  379.127  5661.64  635.151  4870.08  472.545  262.496   15.236  245.029   12.091 17.46625 19.45032 
1 1 1    4  -10    3 o  200.341   7.6391  3223.23  244.107  3454.26  389.727  3074.08  313.144  206.055   11.909  194.894   10.108 11.16040 15.62031 
1 1 1    4  -10    4 o   55.558   15.924  260.304  148.393  260.304  148.393   0.0000   0.0000   55.558   15.924  ?   ?  0.000000 15.92438 
1 1 1    4  -10    5 o  190.476   16.020  3011.95  482.188  3011.95  482.188   0.0000   0.0000  190.476   16.020  ?   ?  0.000000 16.01995 
1 1 1    4  -10    6 o  159.444   9.3667  2060.43  237.165  2250.22  404.237  1960.82  292.866  164.396   15.603  154.748   11.958 9.648071 19.65838 
1 1 1    4  -10    7 f  153.057   6.5596  1881.46  160.140  1908.67  231.359  1856.44  221.882  153.289   9.5095  151.246   9.2419 2.043121 13.26062 
1 1 1    4  -10    8 o   93.516   5.7081  704.283   84.734  613.202  113.719  817.971  127.051   86.741   8.3216  100.364   8.0031 -13.62347 11.54557 
1 1 1    4  -10    9 o  133.258   7.4239  1438.12  157.167  1732.38  308.672  1335.13  182.612  143.839   13.616  127.920   9.0075 15.91942 16.32585 
1 1 1    4  -10   10 o  117.993   6.8794  1128.71  128.910  1149.50  200.150  1113.97  168.517  117.711   10.780  116.496   9.1425 1.213982 14.13496 
1 1 1    4  -10   11 o  193.676   11.556  3138.72  355.367  3427.36  553.546  2936.35  463.490  196.218   17.883  183.439   16.001 12.77942 23.99673 
1 1 1    4  -10   12 o   80.487   5.8697  526.746   74.835  502.561  107.110  549.812  104.600   77.686   8.7993   81.531   8.1527 -3.845642 11.99562 
1 1 1    4  -10   13 o  101.220   7.3895  843.768  118.479  1016.99  197.827  746.887  147.946  108.803   11.577   93.960   10.027 14.84266 15.31548 
1 1 1    4  -10   14 o   45.698   10.346  183.243   73.654   0.0000   0.0000  183.243   73.654  ?   ?    45.698   10.346 0.000000 10.34557 
1 1 1    4  -10   15 o   23.851   8.5665   41.461   41.486   32.445   56.077   52.363   61.661   24.561   9.6960   27.604   10.353 -3.043608 14.18464 
1 1 1    4  -10   16 o  101.337   6.7887  849.486  109.095  846.273  160.331  852.257  148.872   98.887   10.317   99.853   9.4601 -0.9666214 13.99769 
1 1 1    4  -10   17 o   34.077   9.1834  102.281   51.044   94.952   66.764  112.592   79.189   33.181   10.905   35.829   11.881 -2.648060 16.12708 
1 1 1    4  -10   18 o   23.198   9.9216   7.9717   65.237   7.9717   65.237   0.0000   0.0000   23.198   9.9216  ?   ?  0.000000 9.921615 
1 1 1    4  -10   19 o   59.385   8.0924  302.591   74.655  273.880   96.232  345.988  118.312   54.642   11.410   60.764   12.620 -6.121986 17.01310 
1 1 1    4  -10   20 o   61.354   8.4692  329.935   80.671  274.368   99.922  433.948  136.709   53.515   12.002   66.459   13.360 -12.94408 17.95949 
1 1 1    4  -10   21 o   67.637   8.4548  407.036   89.221  406.390  117.012  407.934  137.901   64.635   11.784   62.183   14.214 2.452084 18.46341 
1 1 1    4  -10   22 o   72.741   8.8602  490.196  100.676  521.828  138.805  455.085  146.240   70.075   12.894   62.525   14.879 7.549873 19.68855 
1 1 1    4   -9    0 o   85.361   5.4020  584.929   73.171  560.248  101.874  611.230  105.163   83.237   7.7629   86.988   7.6575 -3.751244 10.90409 
1 1 1    4   -9    1 f  308.473   12.461  7692.04  613.106  9293.90  1065.28  6898.63  749.724  334.999   20.028  290.346   16.254 44.65295 25.79417 
1 1 1    4   -9    2 o  299.570   12.765  7260.06  609.936  7393.77  774.490  7041.70  989.718  300.607   16.213  290.570   21.507 10.03629 26.93376 
1 1 1    4   -9    3 o   25.611   8.9665   46.604   45.200   48.850   49.330   34.851  112.848   26.452   9.3581   33.180   13.525 -6.727301 16.44721 
1 1 1    4   -9    4 o  229.927   9.8762  4255.43  362.200  4053.33  555.356  4405.02  477.803  222.303   15.765  232.832   12.917 -10.52916 20.38048 
1 1 1    4   -9    5 o  180.517   9.6513  2630.68  276.881   0.0000   0.0000  2630.68  276.881  ?   ?   180.517   9.6513 0.000000 9.651298 
1 1 1    4   -9    6 o  265.349   9.7717  5675.09  413.573  6025.87  651.729  5438.60  535.122  271.047   15.135  258.398   13.026 12.64957 19.96859 
1 1 1    4   -9    7 o  323.364   17.235  8665.04  885.747   0.0000   0.0000  8665.04  885.747  ?   ?   323.364   17.235 0.000000 17.23540 
1 1 1    4   -9    8 o  145.391   7.0767  1697.83  164.111  1578.73  237.780  1806.16  226.785  139.151   10.798  149.226   9.5786 -10.07440 14.43411 
1 1 1    4   -9    9 o  193.955   8.6713  3037.53  268.256  3707.83  617.846  2881.82  297.789  208.930   18.739  188.302   9.9502 20.62743 21.21719 
1 1 1    4   -9   10 o  117.891   7.1675  1123.81  134.136  1398.26  259.782  1024.03  156.631  129.765   12.715  112.111   8.8307 17.65407 15.48033 
1 1 1    4   -9   11 o  155.833   7.6216  1965.61  189.440  1974.64  314.235  1960.46  237.439  153.602   12.947  154.656   9.6741 -1.053864 16.16184 
1 1 1    4   -9   12 o   22.695   8.9622   24.489   47.924   21.754   49.269   72.539  206.540   22.584   9.0326   43.318   18.040 -20.73436 20.17501 
1 1 1    4   -9   13 o   51.287   6.3406  216.294   50.764  231.932   74.564  202.783   69.305   52.309   9.2766   48.846   9.2338 3.463116 13.08883 
1 1 1    4   -9   14 o  100.271   6.9618  825.136  110.654  816.194  153.196  834.891  160.002   98.333   9.9022   99.268   10.253 -0.9353409 14.25398 
1 1 1    4   -9   15 o   38.915   11.081  133.322   72.086   0.0000   0.0000  133.322   72.086  ?   ?    38.915   11.081 0.000000 11.08055 
1 1 1    4   -9   16 f   69.412   6.6778  398.824   73.020  428.095  105.597  372.002  101.082   70.614   9.6263   65.583   9.9776 5.030510 13.86428 
1 1 1    4   -9   17 o   71.101   7.1466  421.955   79.950  532.965  126.658  348.427  103.081   78.175   10.417   62.865   10.661 15.31033 14.90548 
1 1 1    4   -9   18 o  108.055   7.6410  979.726  130.844  989.350  183.809  969.840  186.300  105.817   11.054  104.479   11.363 1.337929 15.85216 
1 1 1    4   -9   19 o   65.016   7.8421  359.217   79.682  416.795  113.652  303.553  111.748   68.360   10.781   57.040   12.617 11.32067 16.59564 
1 1 1    4   -9   20 o   86.156   7.5831  629.409  103.146  677.831  149.194  585.074  142.759   86.694   11.040   80.097   11.505 6.596939 15.94461 
1 1 1    4   -9   21 o   60.577   13.595  371.352  128.128   0.0000   0.0000  371.352  128.128  ?   ?    60.577   13.595 0.000000 13.59475 
1 1 1    4   -9   22 o   29.543   11.032   76.443   69.865   96.496   90.026   46.078  110.781   32.433   12.430   29.598   12.797 2.835709 17.83990 
1 1 1    4   -9   23 o   54.731   11.283  310.724   95.219  355.093  128.959  257.540  141.190   53.934   14.623   43.166   15.760 10.76808 21.49916 
1 1 1    4   -8    0 o  282.315   14.888  6477.94  668.014  6477.94  668.014   0.0000   0.0000  282.315   14.888  ?   ?  0.000000 14.88753 
1 1 1    4   -8    1 o  294.788   10.769  6990.44  506.330  7290.28  778.248  6770.38  666.734  298.939   16.384  288.751   14.523 10.18839 21.89417 
1 1 1    4   -8    2 o   73.177   4.5574  429.371   52.929  441.064   76.094  418.411   73.671   73.965   6.5165   72.030   6.4818 1.935402 9.191205 
1 1 1    4   -8    3 o  206.252   11.209  3434.75  367.375   0.0000   0.0000  3434.75  367.375  ?   ?   206.252   11.209 0.000000 11.20931 
1 1 1    4   -8    5 f  178.156   9.9529  2559.33  281.695  2511.18  379.404  2618.49  420.514  175.621   13.652  179.022   14.861 -3.401215 20.17970 
1 1 1    4   -8    6 o  173.682   7.6838  2418.15  212.862  2158.36  273.877  2814.51  338.289  163.383   10.566  186.459   11.430 -23.07503 15.56543 
1 1 1    4   -8    7 o  135.312   6.5401  1466.31  141.151  1314.53  192.512  1642.78  207.574  127.471   9.5376  142.648   9.1717 -15.17683 13.23200 
1 1 1    4   -8    8 o  193.657   8.5668  3015.48  264.618  2744.49  366.172  3311.70  382.838  183.478   12.588  201.835   11.945 -18.35693 17.35370 
1 1 1    4   -8    9 o   21.568   7.7823   31.152   34.281   36.989   47.977   25.063   49.001   24.543   9.1468   23.131   9.0852 1.412453 12.89206 
1 1 1    4   -8   10 o   85.430   6.0291  588.216   81.627  646.289  133.746  553.745  103.043   88.893   9.5845   82.555   7.9227 6.337753 12.43511 
1 1 1    4   -8   11 o  152.340   8.8105  1884.50  213.168  1833.18  286.832  1947.81  318.593  149.044   12.172  153.234   13.163 -4.189072 17.92801 
1 1 1    4   -8   12 o  159.237   9.1563  2071.72  231.577  2202.26  361.814  1981.14  301.401  161.562   14.184  154.204   12.358 7.357986 18.81231 
1 1 1    4   -8   13 o   95.881   9.7667  763.515  147.278  763.515  147.278   0.0000   0.0000   95.881   9.7667  ?   ?  0.000000 9.766695 
1 1 1    4   -8   14 o  157.080   9.1969  2044.62  229.421  2133.16  347.573  1976.26  305.402  156.630   14.062  151.858   12.726 4.771423 18.96570 
1 1 1    4   -8   15 o  109.873   7.3383  993.899  127.864  938.948  165.068  1076.33  202.178  105.423   9.9337  111.906   11.490 -6.483063 15.18882 
1 1 1    4   -8   16 o   34.182   8.8536  101.202   48.657   92.675   63.863  112.999   75.121   33.111   10.650   36.215   11.541 -3.104156 15.70411 
1 1 1    4   -8   17 o   93.837   7.1291  729.911  105.905  760.345  152.738  701.732  146.973   93.864   10.375   90.113   10.418 3.751419 14.70288 
1 1 1    4   -8   18 o   59.135   7.4667  294.647   68.857  341.029   99.010  251.199   95.827   62.282   10.329   52.585   11.724 9.696754 15.62472 
1 1 1    4   -8   19 o   23.327   10.014   6.0507   66.903   6.0507   66.903   0.0000   0.0000   23.327   10.014  ?   ?  0.000000 10.01418 
1 1 1    4   -8   20 o   93.916   7.7678  745.137  115.315  903.992  189.874  652.305  145.149   99.659   12.200   85.604   10.876 14.05448 16.34374 
1 1 1    4   -8   21 o   30.845   10.970   81.385   67.877   83.977   90.255   78.010  102.985   32.357   12.435   32.613   13.054 -0.2565346 18.02852 
1 1 1    4   -8   22 o   21.006   9.4700 -15.6933   67.061  -7.2027   84.845 -29.8268  109.467   23.997   10.749   25.527   11.734 -1.529789 15.91262 
1 1 1    4   -8   23 o   24.963   10.745   29.451   77.409 -44.3541   98.141  150.963  125.926   22.724   10.667   36.282   14.464 -13.55869 17.97235 
1 1 1    4   -7    0 o  140.486   6.6184  1579.82  148.303  1718.44  208.287  1437.28  211.209  146.023   8.9864  133.318   10.005 12.70493 13.44858 
1 1 1    4   -7    1 o  144.566   5.9173  1671.78  136.445  1628.52  186.712  1721.37  199.885  142.244   8.2651  146.200   8.6097 -3.956024 11.93472 
1 1 1    4   -7    2 o  100.969   7.2126  820.769  115.393   0.0000   0.0000  820.769  115.393  ?   ?   100.969   7.2126 0.000000 7.212560 
1 1 1    4   -7    3 o   53.358   4.5066  229.052   37.995  257.991   56.985  205.889   50.982   56.416   6.4486   50.308   6.5059 6.108349 9.160324 
1 1 1    4   -7    4 o  164.470   6.5148  2164.54  170.904  2299.28  267.321  2071.40  222.260  168.846   9.9703  160.448   8.7175 8.397949 13.24393 
1 1 1    4   -7    5 o  151.776   7.0173  1844.03  169.879  2199.82  373.950  1751.51  190.691  164.186   14.426  147.605   8.1310 16.58122 16.55945 
1 1 1    4   -7    6 o  140.672   8.3491  1592.03  186.495  1530.77  240.510  1684.42  295.342  137.472   11.062  143.840   13.014 -6.367905 17.08024 
1 1 1    4   -7    7 f   46.591   5.7516  176.193   41.835  195.838   66.215  163.142   53.971   48.657   8.8583   44.462   7.8998 4.194569 11.86917 
1 1 1    4   -7    8 o  370.788   15.685 11211.04  927.622 11007.23  1539.25 11327.27  1162.42  358.850   27.092  369.847   19.777 -10.99701 33.54235 
1 1 1    4   -7    9 o  104.945   6.8935  886.511  114.748  897.488  165.508  876.352  159.230  105.066   9.9967  103.864   9.7247 1.202057 13.94644 
1 1 1    4   -7   10 o  297.955   15.842  7322.60  750.177  7666.04  1160.20  7075.85  983.408  298.069   24.624  288.910   21.494 9.159668 32.68541 
1 1 1    4   -7   11 o  183.160   10.099  2725.86  293.906  3168.03  531.890  2531.50  352.631  194.132   17.361  175.554   12.679 18.57857 21.49742 
1 1 1    4   -7   12 o  232.105   12.634  4444.68  465.982  4641.90  714.688  4298.84  614.580  232.007   19.494  225.055   17.252 6.951859 26.03147 
1 1 1    4   -7   13 o   84.003   6.5611  572.690   87.212  625.559  133.070  532.883  115.467   86.943   9.7646   80.343   9.1750 6.600113 13.39882 
1 1 1    4   -7   14 o  117.227   7.5153  1122.48  139.780  1269.81  231.661  1038.13  175.283  122.555   12.005  111.732   9.9393 10.82303 15.58563 
1 1 1    4   -7   15 o   58.346   6.6667  280.394   60.929  275.669   83.015  285.912   89.705   56.964   9.4691   57.807   10.096 -0.8435135 13.84207 
1 1 1    4   -7   16 o  139.806   12.775  1710.43  281.725   0.0000   0.0000  1710.43  281.725  ?   ?   139.806   12.775 0.000000 12.77497 
1 1 1    4   -7   17 o   56.410   7.2318  265.939   63.570  312.576   94.116  226.811   86.207   59.991   10.201   50.593   10.997 9.398094 14.99964 
1 1 1    4   -7   18 o   95.463   7.3207  758.217  110.620  864.970  174.763  686.855  142.887   99.346   11.226   89.103   10.240 10.24275 15.19463 
1 1 1    4   -7   19 o   90.439   7.4448  684.944  106.439  837.330  175.817  596.781  133.731   96.952   11.600   82.564   10.385 14.38731 15.56901 
1 1 1    4   -7   20 o   46.368   9.3783  189.441   66.977  180.880   88.703  200.797  102.153   44.169   12.191   46.120   13.210 -1.951099 17.97624 
1 1 1    4   -7   21 o   56.517   8.9150  280.006   77.701  300.626  105.368  255.426  115.040   56.640   12.035   50.941   13.811 5.698795 18.31892 
1 1 1    4   -7   22 o   27.207   10.720   51.668   68.425   47.159   88.117   58.516  108.595   28.548   11.827   31.050   13.018 -2.501513 17.58818 
1 1 1    4   -7   23 o   33.478   11.720  111.249   77.226  152.996  101.061   52.662  119.721   37.710   13.389   30.235   13.186 7.474876 18.79177 
1 1 1    4   -6    0 o   93.460   4.5258  698.250   67.467  760.484  104.928  654.387   88.090   97.157   6.8141   90.179   6.1611 6.977814 9.186468 
1 1 1    4   -6    1 o  117.699   6.0723  1112.44  113.608  1017.80  168.626  1191.11  153.736  111.987   9.5310  121.505   7.9769 -9.518227 12.42863 
1 1 1    4   -6    2 o  125.144   7.4930  1261.44  148.878  1773.84  335.372  1135.68  166.146  146.709   14.523  118.479   8.8559 28.22996 17.00986 
1 1 1    4   -6    3 o  182.965   7.0288  2684.01  205.124  2655.24  285.411  2714.74  295.006  181.245   9.9103  183.215   10.134 -1.969696 14.17453 
1 1 1    4   -6    4 o   50.646   4.9145  206.969   39.201  170.393   57.138  239.495   53.881   45.389   8.1940   54.328   6.3370 -8.939102 10.35853 
1 1 1    4   -6    5 o   26.451   6.7820   58.154   28.748   25.193   41.167   89.528   40.164   21.826   8.3958   32.765   7.7979 -10.93871 11.45850 
1 1 1    4   -6    6 o  144.660   6.8669  1675.15  158.445  1822.62  307.594  1621.88  184.856  149.630   13.018  141.997   8.1967 7.633789 15.38348 
1 1 1    4   -6    7 o  269.913   20.603  6027.15  880.275  6027.15  880.275   0.0000   0.0000  269.913   20.603  ?   ?  0.000000 20.60251 
1 1 1    4   -6    8 o   60.393   6.1401  294.731   58.324  410.373  102.430  239.249   70.949   70.902   9.2801   53.971   8.5248 16.93176 12.60128 
1 1 1    4   -6    9 o  232.181   12.416  4370.91  458.156  4539.47  695.865  4241.93  608.707  234.198   18.786  227.132   16.924 7.066818 25.28514 
1 1 1    4   -6   10 o   43.176   9.7696  156.085   65.709   0.0000   0.0000  156.085   65.709  ?   ?    43.176   9.7696 0.000000 9.769591 
1 1 1    4   -6   11 o  257.686   13.742  5441.48  562.787  5866.19  915.308  5183.32  713.621  262.165   22.095  249.059   18.087 13.10661 28.55409 
1 1 1    4   -6   12 o   26.791   8.7949   55.621   43.431   45.208   61.750   65.816   61.097   27.456   10.348   29.999   10.429 -2.542511 14.69204 
1 1 1    4   -6   13 o  144.955   8.5404  1708.72  196.587  1893.34  324.323  1601.50  247.169  150.422   13.667  139.345   11.216 11.07753 17.67978 
1 1 1    4   -6   14 o  162.919   13.729  2252.66  353.437  2252.66  353.437   0.0000   0.0000  162.919   13.729  ?   ?  0.000000 13.72906 
1 1 1    4   -6   15 o   86.486   6.6862  610.715   91.518  731.241  152.271  542.557  114.507   93.232   10.418   80.703   9.0517 12.52921 13.80087 
1 1 1    4   -6   16 o  114.942   7.6477  1089.32  139.408  1298.27  243.734  987.724  169.953  122.185   12.692  108.203   9.9592 13.98213 16.13260 
1 1 1    4   -6   17 o   63.090   7.1247  330.791   70.440  457.117  116.148  257.296   88.591   72.868   10.279   54.215   10.625 18.65244 14.78308 
1 1 1    4   -6   18 o   28.217   9.6245   63.714   51.944   84.546   69.810   37.875   77.749   32.250   11.151   27.896   11.280 4.353552 15.86144 
1 1 1    4   -6   19 o   73.571   7.3173  452.855   84.727  545.159  132.098  388.342  110.436   78.766   10.799   66.293   10.817 12.47336 15.28499 
1 1 1    4   -6   20 o   82.336   10.798  598.569  138.392  598.569  138.392   0.0000   0.0000   82.336   10.798  ?   ?  0.000000 10.79826 
1 1 1    4   -6   21 o   61.991   8.4165  330.956   81.069  330.298  109.285  331.762  120.888   59.880   11.862   59.127   13.157 0.7524986 17.71486 
1 1 1    4   -6   22 o   42.509   14.159  184.375  112.420   0.0000   0.0000  184.375  112.420  ?   ?    42.509   14.159 0.000000 14.15924 
1 1 1    4   -6   23 o   24.114   10.318   20.353   70.593 -20.0878   91.533   79.717  110.899   23.837   10.871   32.037   13.270 -8.199556 17.15462 
1 1 1    4   -5    0 o   45.604   4.2183  167.667   30.336  176.279   44.003  159.866   41.880   46.511   6.0766   44.253   6.0950 2.258038 8.606615 
1 1 1    4   -5    1 o  262.882   11.036  5601.58  462.754  6230.39  972.968  5417.75  526.063  269.442   22.855  257.820   12.792 11.62186 26.19153 
1 1 1    4   -5    2 o  194.377   8.4867  3042.24  263.117  2773.76  367.148  3325.72  377.267  184.154   12.575  202.023   11.759 -17.86996 17.21605 
1 1 1    4   -5    3 o  149.897   8.5885  1815.17  204.486   0.0000   0.0000  1815.17  204.486  ?   ?   149.897   8.5885 0.000000 8.588460 
1 1 1    4   -5    4 o  211.535   9.0018  3604.17  303.723  4215.92  685.568  3454.79  338.784  224.093   19.371  206.798   10.271 17.29514 21.92531 
1 1 1    4   -5    5 o  191.310   10.465  2962.42  318.115  2946.10  445.244  2979.43  454.669  189.380   14.859  190.366   15.098 -0.9863434 21.18363 
1 1 1    4   -5    6 o   73.565   5.8952  435.754   68.593  450.614  100.366  422.730   93.960   74.425   8.6139   72.104   8.3228 2.321205 11.97785 
1 1 1    4   -5    7 o  198.934   10.713  3193.96  338.681  3643.61  599.804  2983.50  410.359  210.319   18.055  191.572   13.516 18.74701 22.55377 
1 1 1    4   -5    8 o  356.026   27.308 10722.71  1538.94 10722.71  1538.94   0.0000   0.0000  356.026   27.308  ?   ?  0.000000 27.30834 
1 1 1    4   -5    9 o  201.057   10.751  3262.55  343.534  3967.97  671.793  3012.76  399.755  219.004   19.434  192.626   13.089 26.37752 23.43023 
1 1 1    4   -5   10 o  114.216   7.2369  1049.66  131.158  1133.24  205.063  991.789  170.622  118.033   11.020  110.599   9.7725 7.433899 14.72874 
1 1 1    4   -5   11 o  151.358   8.7142  1848.94  209.490  2022.60  341.091  1743.76  265.456  156.991   13.761  146.338   11.465 10.65254 17.91054 
1 1 1    4   -5   12 o   64.682   6.5875  339.184   67.014  473.783  116.617  272.823   81.884   75.930   9.8618   57.433   9.2530 18.49753 13.52312 
1 1 1    4   -5   13 o   38.416   8.1785  123.623   48.576  152.996   70.437   96.984   67.080   42.531   10.457   34.634   10.891 7.896683 15.09801 
1 1 1    4   -5   14 o   31.306   10.556   75.872   62.482   75.872   62.482   0.0000   0.0000   31.306   10.556  ?   ?  0.000000 10.55635 
1 1 1    4   -5   15 o   93.212   6.7974  708.096  100.364  787.578  157.581  653.849  130.183   97.022   10.342   88.707   9.3413 8.315453 13.93632 
1 1 1    4   -5   16 o  111.609   7.4965  1023.86  132.677  1216.97  229.371  926.754  162.649  118.898   12.271  105.048   9.8212 13.84981 15.71743 
1 1 1    4   -5   17 o   80.424   6.9456  533.466   88.223  616.779  138.476  476.547  114.458   84.846   10.453   74.751   9.8389 10.09476 14.35543 
1 1 1    4   -5   18 o   59.647   7.4557  297.688   69.383  337.208  100.791  262.092   95.656   62.201   10.535   54.295   11.408 7.905739 15.52852 
1 1 1    4   -5   19 o   32.317   9.8013   90.411   54.921  101.780   74.700   77.034   81.024   34.531   11.543   32.036   11.897 2.494804 16.57644 
1 1 1    4   -5   20 f   40.529   12.340  149.906   86.938  149.906   86.938   0.0000   0.0000   40.529   12.340  ?   ?  0.000000 12.34047 
1 1 1    4   -5   21 o   21.091   9.2427  -5.8250   59.452   11.682   80.280 -27.0872   88.472   25.642   10.988   24.091   10.867 1.550905 15.45410 
1 1 1    4   -5   22 o   56.827   14.001  325.502  126.080   0.0000   0.0000  325.502  126.080  ?   ?    56.827   14.001 0.000000 14.00100 
1 1 1    4   -5   23 f   98.293   8.7349  860.209  135.518  1119.42  237.600  735.225  164.986  102.923   14.907   86.691   12.275 16.23131 19.31066 
1 1 1    4   -5   24 o   25.262   10.998   27.148   82.967  -4.7289  110.146   68.954  126.140   25.743   11.810   30.751   13.470 -5.008249 17.91376 
1 1 1    4   -4    0 o  170.184   9.2581  2341.18  250.363   0.0000   0.0000  2341.18  250.363  ?   ?   170.184   9.2581 0.000000 9.258096 
1 1 1    4   -4    1 o   80.153   6.2892  518.023   79.759  908.056  186.550  430.778   88.229  105.296   11.283   72.825   7.7130 32.47033 13.66762 
1 1 1    4   -4    2 o   46.536   4.9479  175.195   36.163  243.476   65.894  145.764   43.260   54.501   7.8027   42.126   6.6597 12.37492 10.25835 
1 1 1    4   -4    3 o  116.429   7.1566  1092.56  132.259  1168.20  205.354  1038.94  172.892  119.609   10.883  113.027   9.6837 6.582603 14.56757 
1 1 1    4   -4    4 o  148.567   12.257  1807.17  287.852   0.0000   0.0000  1807.17  287.852  ?   ?   148.567   12.257 0.000000 12.25671 
1 1 1    4   -4    5 o  103.453   6.7392  862.043  110.598  890.172  163.180  838.143  150.416  104.550   9.9034  101.530   9.3948 3.020821 13.65057 
1 1 1    4   -4    6 o   74.922   5.9800  452.253   70.867  503.618  110.669  416.552   92.265   78.620   8.9866   71.544   8.2357 7.076691 12.18955 
1 1 1    4   -4    7 o  282.305   14.607  6493.20  655.478  7816.44  1287.69  6030.40  761.524  302.425   26.978  270.674   17.737 31.75037 32.28638 
1 1 1    4   -4    8 o  221.369   17.091  4016.75  598.776  4016.75  598.776   0.0000   0.0000  221.369   17.091  ?   ?  0.000000 17.09057 
1 1 1    4   -4    9 f   83.154   6.3298  556.284   83.323  682.627  144.027  492.724  102.154   91.641   10.017   77.961   8.3447 13.67977 13.03705 
1 1 1    4   -4   10 o  404.174   20.819 13540.07  1337.59 16153.16  2617.87 12616.86  1556.04  421.969   39.350  386.595   25.376 35.37448 46.82213 
1 1 1    4   -4   11 o  103.786   9.9198  875.539  162.214   0.0000   0.0000  875.539  162.214  ?   ?   103.786   9.9198 0.000000 9.919784 
1 1 1    4   -4   12 o  248.071   13.086  5031.74  515.964  6001.14  991.739  4671.98  604.168  263.768   23.830  237.549   16.039 26.21880 28.72515 
1 1 1    4   -4   13 o  166.191   9.4000  2242.85  248.153  2638.00  451.840  2072.19  296.944  177.313   16.154  158.899   11.800 18.41353 20.00470 
1 1 1    4   -4   14 o   57.111   6.7869  266.597   60.614  281.766   86.211  251.768   85.239   58.066   9.6469   54.692   10.145 3.373955 13.99921 
1 1 1    4   -4   15 o   25.458   8.6490   49.396   41.947   75.091   58.922   22.990   59.730   30.824   10.250   24.426   9.8831 6.397709 14.23859 
1 1 1    4   -4   16 o  120.446   7.7737  1192.22  148.546  1473.05  273.500  1074.71  176.914  130.380   13.339  113.299   9.8889 17.08144 16.60518 
1 1 1    4   -4   17 o   98.493   10.471  826.762  161.970   0.0000   0.0000  826.762  161.970  ?   ?    98.493   10.471 0.000000 10.47064 
1 1 1    4   -4   18 o   66.486   7.2248  367.546   75.383  480.367  122.530  298.837   95.621   74.511   10.610   58.490   10.642 16.02103 15.02679 
1 1 1    4   -4   19 o   75.652   7.4004  477.713   88.154  678.725  156.959  385.091  106.545   87.787   11.485   66.426   10.397 21.36071 15.49200 
1 1 1    4   -4   20 o   40.515   12.426  149.256   87.940  149.256   87.940   0.0000   0.0000   40.515   12.426  ?   ?  0.000000 12.42581 
1 1 1    4   -4   21 o  115.172   8.4239  1124.42  153.674  1926.67  386.642  973.904  167.470  137.845   18.016  105.850   10.039 31.99570 20.62472 
1 1 1    4   -4   22 o   84.387   12.654  674.823  165.071   0.0000   0.0000  674.823  165.071  ?   ?    84.387   12.654 0.000000 12.65404 
1 1 1    4   -4   23 o   57.528   10.712  311.573   94.671  553.126  155.621  169.661  119.281   73.722   13.740   40.312   14.521 33.41003 19.99092 
1 1 1    4   -4   24 f   52.673   12.344  294.020  101.895  496.057  157.634  149.012  133.546   64.332   15.537   36.266   14.741 28.06648 21.41706 
1 1 1    4   -3    0 f  152.154   6.9011  1855.07  167.482  1668.16  231.349  2060.91  242.775  143.540   10.171  159.747   9.5721 -16.20712 13.96668 
1 1 1    4   -3    1 o  316.732   16.712  8247.86  841.288  8071.70  1134.91  8462.73  1253.42  309.094   23.189  314.989   25.158 -5.895630 34.21465 
1 1 1    4   -3    2 o  175.074   13.908  2510.36  385.188  2510.36  385.188   0.0000   0.0000  175.074   13.908  ?   ?  0.000000 13.90835 
1 1 1    4   -3    3 o  202.837   11.020  3339.33  355.186  3268.03  480.894  3424.93  526.867  199.077   15.261  203.324   16.385 -4.246979 22.39121 
1 1 1    4   -3    4 o  168.527   9.4065  2298.15  251.843  2514.43  413.443  2170.55  317.556  174.422   15.007  162.929   12.310 11.49271 19.41027 
1 1 1    4   -3    5 o   68.593   6.0586  379.953   65.604  455.573  106.911  334.282   83.085   74.623   9.1756   63.921   8.3486 10.70173 12.40525 
1 1 1    4   -3    6 f  253.500   13.351  5248.62  537.924  6100.32  993.663  4895.54  639.781  266.937   23.581  243.248   16.589 23.68837 28.83101 
1 1 1    4   -3    7 o   92.845   6.4748  693.628   95.285  854.402  169.527  619.380  115.205  102.426   10.527   87.435   8.3627 14.99073 13.44410 
1 1 1    4   -3    8 o  170.730   9.4126  2347.96  255.333  2796.52  477.288  2168.12  302.214  184.622   16.378  163.600   11.658 21.02229 20.10329 
1 1 1    4   -3    9 o   57.360   6.1000  266.055   54.953  309.975   85.337  234.940   71.828   61.533   8.9578   53.448   8.7267 8.084843 12.50592 
1 1 1    4   -3   10 o  124.044   7.6096  1237.37  149.831  1424.27  256.495  1140.56  184.601  132.293   12.296  118.734   9.8361 13.55961 15.74635 
1 1 1    4   -3   11 o  190.580   15.065  2977.81  454.200   0.0000   0.0000  2977.81  454.200  ?   ?   190.580   15.065 0.000000 15.06460 
1 1 1    4   -3   12 o  196.002   10.620  3115.03  330.770  3771.24  639.519  2875.38  386.479  211.994   19.119  187.516   13.002 24.47809 23.12107 
1 1 1    4   -3   13 o  224.010   11.889  4103.43  423.272  5214.21  890.653  3779.37  481.069  244.621   23.100  213.839   14.185 30.78215 27.10791 
1 1 1    4   -3   14 o  102.553   7.0463  852.037  114.560  936.509  179.965  794.488  148.543  106.484   10.743   98.353   9.5909 8.130714 14.40107 
1 1 1    4   -3   15 o   77.101   6.6435  484.118   80.902  605.235  134.475  415.413  101.282   85.214   10.090   70.685   9.2015 14.52915 13.65542 
1 1 1    4   -3   16 o   77.488   6.7509  491.512   82.603  617.023  137.188  420.128  103.460   85.555   10.258   70.726   9.4043 14.82870 13.91624 
1 1 1    4   -3   17 o   85.600   10.055  622.063  134.669   0.0000   0.0000  622.063  134.669  ?   ?    85.600   10.055 0.000000 10.05496 
1 1 1    4   -3   18 o  114.296   7.7844  1083.63  141.067  1472.24  285.098  957.646  162.331  127.926   14.213  106.304   9.6799 21.62209 17.19587 
1 1 1    4   -3   19 o   70.072   7.4254  410.135   81.726  513.942  130.494  343.143  104.831   76.628   10.991   62.420   10.927 14.20826 15.49908 
1 1 1    4   -3   20 o   33.345   11.983   89.424   81.192   89.424   81.192   0.0000   0.0000   33.345   11.983  ?   ?  0.000000 11.98332 
1 1 1    4   -3   21 o   24.317   10.009   23.327   62.544   63.092   84.602 -24.5996   92.878   30.735   11.976   24.935   11.202 5.800652 16.39819 
1 1 1    4   -3   22 o   41.212   11.436  159.782   77.819  185.676  110.495  134.298  109.615   43.314   14.017   38.168   13.894 5.146229 19.73627 
1 1 1    4   -3   23 o   68.902   9.6759  431.547  103.408  585.156  159.422  319.974  135.868   76.193   13.618   54.262   15.130 21.93097 20.35552 
1 1 1    4   -3   24 o   99.335   9.5274  927.514  149.101  1372.25  293.248  772.458  173.154  102.028   18.709   85.206   13.165 16.82253 22.87693 
1 1 1    4   -2    0 o  350.449   18.354 10098.96  1022.36  9747.17  1333.40 10600.76  1592.54  340.128   24.748  351.651   28.642 -11.52213 37.85264 
1 1 1    4   -2    1 o  280.076   14.773  6391.04  657.636  6358.02  920.388  6425.49  939.998  276.384   21.036  277.660   21.390 -1.275482 30.00053 
1 1 1    4   -2    2 o  229.542   17.717  4348.43  643.645  4348.43  643.645   0.0000   0.0000  229.542   17.717  ?   ?  0.000000 17.71701 
1 1 1    4   -2    3 o  102.023   6.7142  837.604  108.649  952.768  179.413  770.913  136.530  108.177   10.532   97.522   8.8744 10.65504 13.77206 
1 1 1    4   -2    4 o  354.935   18.824 10510.74  1061.89 11259.25  1717.96 10047.96  1350.84  354.889   30.651  341.364   24.983 13.52512 39.54251 
1 1 1    4   -2    5 o  100.438   9.6904  821.885  153.315   0.0000   0.0000  821.885  153.315  ?   ?   100.438   9.6904 0.000000 9.690417 
1 1 1    4   -2    6 f  113.676   7.1722  1041.30  129.378  1240.55  229.693  948.703  156.579  123.098   11.845  108.121   9.1657 14.97712 14.97692 
1 1 1    4   -2    7 o  163.889   9.1806  2167.43  239.020  2438.83  408.992  2026.66  294.557  172.250   15.037  157.857   11.784 14.39366 19.10421 
1 1 1    4   -2    8 o   90.570   6.4213  659.662   92.162  847.898  170.330  581.741  109.589  102.107   10.614   84.785   8.2063 17.32209 13.41611 
1 1 1    4   -2    9 o  213.523   11.360  3679.70  385.490  4323.23  717.368  3418.42  457.095  228.834   19.851  205.128   14.055 23.70610 24.32305 
1 1 1    4   -2   10 o   19.153   7.7086   13.085   36.129   13.682   49.810   12.422   52.484   21.964   8.9734   22.322   9.1758 -0.3576832 12.83423 
1 1 1    4   -2   11 o  232.874   18.063  4481.75  665.680   0.0000   0.0000  4481.75  665.680  ?   ?   232.874   18.063 0.000000 18.06299 
1 1 1    4   -2   12 o  281.249   14.632  6484.35  654.138  7906.67  1310.65  6012.52  754.879  300.632   27.642  269.119   17.684 31.51285 32.81522 
1 1 1    4   -2   13 o  163.315   9.2472  2162.00  239.892  2629.87  457.327  1984.39  281.770  177.282   16.358  155.776   11.420 21.50594 19.94962 
1 1 1    4   -2   14 o   20.547   8.2501   16.334   41.280   37.420   56.228  -8.3164   60.796   25.690   9.8286   21.733   9.4381 3.957619 13.62640 
1 1 1    4   -2   15 o   91.736   6.8528  684.530   99.547  792.131  161.292  618.324  126.518   97.488   10.540   86.434   9.3247 11.05427 14.07309 
1 1 1    4   -2   16 o   35.669   8.7535  108.694   49.430  129.989   67.391   83.896   72.721   38.832   10.589   32.853   11.380 5.979710 15.54456 
1 1 1    4   -2   17 o   32.584   11.673   80.684   76.987   0.0000   0.0000   80.684   76.987  ?   ?    32.584   11.673 0.000000 11.67319 
1 1 1    4   -2   18 o  140.210   8.7071  1642.34  193.762  2181.12  401.477  1478.74  221.233  152.916   16.733  131.566   10.633 21.35068 19.82616 
1 1 1    4   -2   19 f   23.872   9.4741   29.359   53.804   23.128   71.138   37.688   82.244   25.678   10.632   28.402   11.559 -2.723711 15.70453 
1 1 1    4   -2   20 o   34.880   12.277  101.049   84.805  101.049   84.805   0.0000   0.0000   34.880   12.277  ?   ?  0.000000 12.27744 
1 1 1    4   -2   21 o   47.116   10.480  198.622   76.724  222.340  107.041  173.563  110.028   48.588   13.385   43.184   13.989 5.403519 19.36080 
1 1 1    4   -2   22 o   84.097   13.141  674.823  170.496   0.0000   0.0000  674.823  170.496  ?   ?    84.097   13.141 0.000000 13.14062 
1 1 1    4   -2   23 o   31.864   11.944   87.897   82.045  145.354  108.553   11.349  125.297   38.232   13.840   29.357   13.112 8.874622 19.06502 
1 1 1    4   -2   24 o   30.815   11.938   88.468   83.699   61.800  115.577  117.877  121.370   30.195   13.063   34.220   13.997 -4.025116 19.14556 
1 1 1    4   -1    0 o  283.008   14.819  6513.33  666.612  6996.18  1080.46  6216.57  847.046  289.137   23.635  274.551   19.469 14.58582 30.62092 
1 1 1    4   -1    1 o  145.798   8.3495  1710.25  193.362  1758.39  286.142  1669.78  262.319  147.101   12.309  143.481   11.560 3.619385 16.88617 
1 1 1    4   -1    2 o  290.522   22.267  7055.52  1023.99  7055.52  1023.99   0.0000   0.0000  290.522   22.267  ?   ?  0.000000 22.26737 
1 1 1    4   -1    3 o  136.297   8.0269  1495.98  173.731  1566.54  264.106  1442.16  230.661  138.663   12.061  133.257   10.949 5.405396 16.28988 
1 1 1    4   -1    4 o  181.487   10.035  2666.23  289.364  2873.75  465.527  2535.57  369.395  186.455   15.802  176.000   13.256 10.45461 20.62576 
1 1 1    4   -1    5 o  256.404   20.061  5548.33  813.888   0.0000   0.0000  5548.33  813.888  ?   ?   256.404   20.061 0.000000 20.06083 
1 1 1    4   -1    6 o  138.635   8.1508  1550.89  179.442  1711.24  294.274  1455.98  226.405  144.428   12.910  133.740   10.703 10.68764 16.77005 
1 1 1    4   -1    7 f  117.686   7.2914  1114.85  136.195  1138.93  198.430  1093.41  187.271  118.352   10.625  116.027   10.224 2.324608 14.74475 
1 1 1    4   -1    8 o  350.577   18.307 10092.01  1020.12 10942.20  1685.81  9600.84  1281.35  356.772   29.900  338.529   23.884 18.24329 38.26807 
1 1 1    4   -1    9 o  177.002   9.7885  2522.99  275.277  2759.94  452.264  2383.55  346.946  183.839   15.570  171.435   12.780 12.40404 20.14325 
1 1 1    4   -1   10 o  189.280   10.397  2889.26  312.686  2967.24  463.560  2824.16  423.552  190.592   15.380  186.192   14.373 4.400253 21.05056 
1 1 1    4   -1   11 o  172.565   13.886  2432.32  378.980   0.0000   0.0000  2432.32  378.980  ?   ?   172.565   13.886 0.000000 13.88640 
1 1 1    4   -1   12 o  100.746   7.0018  818.028  111.814  932.445  181.587  748.151  141.908  106.870   10.801   95.910   9.3971 10.96029 14.31666 
1 1 1    4   -1   13 o  110.831   7.3452  992.092  129.111  1138.12  214.960  909.682  161.484  117.697   11.601  105.604   9.6952 12.09266 15.11924 
1 1 1    4   -1   14 o   22.455   8.6584   27.132   43.864   3.0485   57.224   61.442   68.301   22.098   9.3667   30.093   10.965 -7.994892 14.42134 
1 1 1    4   -1   15 o   68.608   6.7715  384.301   73.135  459.638  113.034  330.054   95.917   74.234   9.7849   62.678   9.9249 11.55534 13.93730 
1 1 1    4   -1   16 o   81.018   6.8793  537.355   88.058  557.190  124.532  517.519  124.532   81.473   9.7783   78.307   10.214 3.166718 14.13984 
1 1 1    4   -1   17 o   35.693   12.135  104.300   82.577   0.0000   0.0000  104.300   82.577  ?   ?    35.693   12.135 0.000000 12.13520 
1 1 1    4   -1   18 o  109.307   7.8514  991.166  135.975  1195.84  232.879  885.294  167.492  116.641   12.724  101.765   10.468 14.87658 16.47642 
1 1 1    4   -1   19 o   55.598   8.6718  263.838   74.392  413.462  116.683  161.369   96.561   68.652   11.029   42.290   13.029 26.36182 17.07044 
1 1 1    4   -1   20 o   77.164   11.019  523.697  131.774  523.697  131.774   0.0000   0.0000   77.164   11.019  ?   ?  0.000000 11.01946 
1 1 1    4   -1   21 o   91.556   8.4596  711.239  122.141  1008.05  219.667  578.408  146.952  104.677   13.469   80.261   11.834 24.41609 17.92950 
1 1 1    4   -1   22 o   61.724   15.323  392.082  150.161   0.0000   0.0000  392.082  150.161  ?   ?    61.724   15.323 0.000000 15.32339 
1 1 1    4   -1   23 o   96.713   9.4007  841.694  143.183  1156.00  250.117  688.481  174.628  104.226   15.519   82.429   13.768 21.79675 20.74551 
1 1 1    4    0    0 o  197.952   10.712  3161.33  336.976  3247.70  501.052  3089.99  455.335  199.294   15.895  194.695   14.773 4.598938 21.69947 
1 1 1    4    0    1 o   15.941   6.4782   7.8101   25.787   20.112   35.746  -5.5394   37.237   20.088   7.7964   17.094   7.4049 2.993719 10.75251 
1 1 1    4    0    2 o  120.179   10.516  1171.45  199.546  1171.45  199.546   0.0000   0.0000  120.179   10.516  ?   ?  0.000000 10.51571 
1 1 1    4    0    3 o  230.383   12.267  4307.52  449.158  4800.42  770.845  4054.14  552.675  239.722   20.352  222.262   15.691 17.46022 25.69854 
1 1 1    4    0    4 o  137.289   8.1166  1520.18  176.946  1742.14  305.400  1408.02  217.099  145.704   13.287  131.624   10.426 14.08023 16.88942 
1 1 1    4    0    5 o   41.282   7.2489  140.802   45.990  163.401   66.766  120.397   63.441   44.147   9.7427   37.958   10.242 6.188793 14.13553 
1 1 1    4    0    6 o  293.146   15.599  7074.54  726.729  7220.55  1070.75  6949.84  989.545  290.697   23.289  286.316   21.833 4.380280 31.92220 
1 1 1    4    0    7 o  115.656   7.2442  1076.42  132.963  1062.52  183.512  1091.78  192.915  114.408   10.162  115.908   10.550 -1.500069 14.64849 
1 1 1    4    0    8 f  257.071   13.446  5357.50  549.424  6237.70  1017.00  4994.72  652.902  273.013   23.586  247.112   16.662 25.90080 28.87780 
1 1 1    4    0    9 o  140.582   8.2447  1588.95  184.063  1834.81  320.694  1468.17  224.772  150.141   13.537  134.760   10.541 15.38062 17.15709 
1 1 1    4    0   10 o  284.850   15.021  6601.17  680.072  6836.03  1028.93  6418.99  906.242  286.323   22.717  278.509   20.545 7.814728 30.62949 
1 1 1    4    0   11 o  133.208   11.604  1443.79  244.090   0.0000   0.0000  1443.79  244.090  ?   ?   133.208   11.604 0.000000 11.60417 
1 1 1    4    0   12 o   56.982   7.1169  264.527   63.273  292.009   88.593  235.916   90.397   59.430   9.6792   53.039   11.044 6.390968 14.68540 
1 1 1    4    0   13 o   46.534   8.1018  179.439   57.949  233.721   81.753  124.624   82.154   52.861   10.064   39.040   12.016 13.82116 15.67371 
1 1 1    4    0   14 f  143.793   8.6330  1683.38  197.082  2020.16  358.293  1537.27  235.991  154.707   14.696  136.544   10.927 18.16353 18.31352 
1 1 1    4    0   15 o   29.294   9.3223   69.381   49.030   69.246   63.050   69.588   77.983   30.381   10.593   31.815   11.698 -1.434265 15.78114 
1 1 1    4    0   16 o  107.104   7.5832  941.599  128.708  1016.99  193.742  882.042  172.198  109.526   11.250  102.214   10.722 7.311935 15.54099 
1 1 1    4    0   17 o   48.663   8.6211  201.233   64.466  226.404   87.244  170.962   95.676   50.829   11.074   43.891   12.847 6.937836 16.96128 
1 1 1    4    0   18 o   60.386   8.6541  308.556   80.970  411.999  117.718  215.673  111.547   68.793   11.107   48.619   13.763 20.17324 17.68548 
1 1 1    4    0   19 o   32.641   10.574   90.189   62.871   91.131   78.702   88.529  104.517   33.589   11.827   35.073   13.404 -1.484467 17.87614 
1 1 1    4    0   20 o  108.584   11.857  1042.19  202.023  1042.19  202.023   0.0000   0.0000  108.584   11.857  ?   ?  0.000000 11.85727 
1 1 1    4    0   21 o   35.125   11.803  107.317   78.109   91.375   95.966  138.607  134.446   34.292   12.906   40.376   15.257 -6.083885 19.98341 
1 1 1    4    0   22 o   37.943   15.223  119.909  140.421   0.0000   0.0000  119.909  140.421  ?   ?    37.943   15.223 0.000000 15.22305 
1 1 1    4    0   23 f   57.370   11.650  320.595  102.962  376.799  138.811  251.849  153.519   59.007   14.780   46.181   16.490 12.82542 22.14470 
1 1 1    4    1    0 o  117.781   7.2567  1115.13  135.662  1150.31  200.241  1085.28  184.441  119.101   10.653  115.758   10.090 3.342354 14.67335 
1 1 1    4    1    1 o  259.564   19.910  5580.03  818.002  5580.03  818.002   0.0000   0.0000  259.564   19.910  ?   ?  0.000000 19.90978 
1 1 1    4    1    2 o  303.602   15.997  7543.78  771.916  7849.77  1181.16  7315.67  1019.83  304.577   24.521  295.778   21.770 8.799042 32.79053 
1 1 1    4    1    3 o  136.816   8.1064  1508.54  176.114  1558.41  261.878  1467.36  237.961  138.226   11.997  134.290   11.212 3.936417 16.42064 
1 1 1    4    1    4 o  115.494   10.545  1086.90  192.114   0.0000   0.0000  1086.90  192.114  ?   ?   115.494   10.545 0.000000 10.54508 
1 1 1    4    1    5 o  165.667   9.3906  2220.11  247.119  2320.14  375.543  2143.73  328.183  167.895   14.155  161.800   12.822 6.095123 19.09896 
1 1 1    4    1    6 o  103.124   6.9844  856.618  114.206  830.827  152.701  889.359  172.047  101.108   9.5831  104.457   10.467 -3.349564 14.19136 
1 1 1    4    1    7 o  165.927   9.3630  2219.60  246.786  2154.30  328.787  2303.88  373.486  162.706   12.772  167.942   14.072 -5.236069 19.00397 
1 1 1    4    1    8 f  534.349   43.534 25957.24  3678.15 25957.24  3678.15   0.0000   0.0000  534.349   43.534  ?   ?  0.000000 43.53397 
1 1 1    4    1    9 o  142.449   8.4174  1631.89  190.402  1620.19  263.900  1644.58  274.982  141.368   11.812  142.352   12.230 -0.9846497 17.00242 
1 1 1    4    1   10 o  180.588   10.006  2629.84  287.096  2471.34  354.923  2929.84  488.300  174.415   12.849  188.965   16.362 -14.55002 20.80416 
1 1 1    4    1   11 o   95.219   7.0570  730.661  106.416  707.991  139.350  762.377  164.828   93.326   9.4935   96.604   10.887 -3.278244 14.44482 
1 1 1    4    1   12 o   46.920   8.4021  182.433   60.571  163.158   73.836  222.096  105.915   44.040   10.632   51.233   12.954 -7.193245 16.75812 
1 1 1    4    1   13 o  112.469   7.5980  1023.53  135.503  986.099  176.038  1077.96  212.266  109.759   10.171  114.303   11.813 -4.544067 15.58848 
1 1 1    4    1   14 o  112.359   10.576  1043.82  187.314  1043.82  187.314   0.0000   0.0000  112.359   10.576  ?   ?  0.000000 10.57639 
1 1 1    4    1   15 o   28.249   9.5244   61.892   50.863   71.433   60.946   39.997   92.325   30.458   10.425   30.457   12.300 0.4920959E-03 16.12354 
1 1 1    4    1   16 o  168.034   10.011  2359.18  267.091  2390.86  380.056  2328.27  375.434  165.055   14.586  162.846   14.609 2.209488 20.64454 
1 1 1    4    1   17 o   25.264   9.6947   38.481   54.809   24.250   64.881   73.945  102.423   25.098   10.246   34.003   13.197 -8.905636 16.70758 
1 1 1    4    1   18 o   89.189   7.9231  662.265  111.540  670.352  146.202  651.004  172.531   88.324   10.589   85.490   13.068 2.834000 16.81936 
1 1 1    4    1   19 o   59.312   9.6463  303.984   88.122  401.106  118.441  183.562  131.886   67.355   11.434   44.943   15.336 22.41243 19.12890 
1 1 1    4    1   20 o   77.655   9.2522  515.485  112.343  601.740  151.958  411.511  166.837   82.267   11.929   65.007   16.160 17.25950 20.08564 
1 1 1    4    1   21 o   58.857   10.813  311.224   97.767  324.852  120.601  285.099  166.978   58.620   13.214   52.418   17.247 6.202019 21.72708 
1 1 1    4    1   22 o   37.264   13.145  129.743   97.260  213.641  123.162  -9.2594  158.531   45.585   14.803   31.694   14.397 13.89152 20.64964 
1 1 1    4    1   23 o   83.637   9.9657  650.789  130.329  807.089  201.223  537.842  171.055   85.778   15.267   68.687   15.924 17.09127 22.05989 
1 1 1    4    2    0 o  139.543   11.753  1582.80  259.146  1582.80  259.146   0.0000   0.0000  139.543   11.753  ?   ?  0.000000 11.75256 
1 1 1    4    2    1 o  187.593   10.326  2843.28  307.775  2939.60  462.008  2766.44  412.676  189.271   15.438  183.987   14.171 5.284546 20.95629 
1 1 1    4    2    2 o  127.813   7.8084  1316.11  158.422  1400.70  244.827  1255.18  207.788  131.039   11.842  124.279   10.583 6.760078 15.88163 
1 1 1    4    2    3 o  220.097   11.932  3940.27  417.317  3983.42  602.532  3900.50  578.549  218.933   17.398  216.897   16.856 2.036362 24.22397 
1 1 1    4    2    4 o   33.622   9.0818   94.140   49.852   97.390   68.502   90.480   72.685   34.895   11.010   34.265   11.384 0.6294022 15.83711 
1 1 1    4    2    5 f  203.457   11.163  3359.64  360.892  3292.42  489.685  3439.56  533.939  199.815   15.486  203.777   16.571 -3.962158 22.68036 
1 1 1    4    2    6 o   78.207   6.8198  493.670   84.220  439.314  103.909  597.756  143.789   73.382   9.0707   85.438   10.792 -12.05545 14.09778 
1 1 1    4    2    7 f  171.341   9.6442  2365.36  262.497  2234.78  329.643  2591.66  433.954  165.941   12.547  178.015   15.436 -12.07408 19.89243 
1 1 1    4    2    8 o  143.740   8.5209  1661.57  194.486  1554.34  240.525  1864.08  330.551  138.620   10.968  151.296   13.851 -12.67630 17.66794 
1 1 1    4    2    9 o  332.736   17.100  9038.88  904.491  8413.95  1053.78 10787.74  1762.82  319.222   20.810  354.134   31.539 -34.91248 37.78548 
1 1 1    4    2   10 o  293.857   22.774  7237.62  1059.11   0.0000   0.0000  7237.62  1059.11  ?   ?   293.857   22.774 0.000000 22.77418 
1 1 1    4    2   11 o  168.263   9.5478  2287.66  255.190  2101.46  295.388  2835.54  506.691  160.744   11.599  184.777   17.397 -24.03311 20.90901 
1 1 1    4    2   12 o  144.396   8.7060  1686.83  199.575  1553.53  235.645  2025.04  375.354  138.020   10.790  156.084   15.273 -18.06430 18.69967 
1 1 1    4    2   13 o   93.117   7.3266  703.143  107.938  633.526  125.934  895.862  209.529   87.949   9.1093  103.524   12.974 -15.57481 15.85278 
1 1 1    4    2   14 o   39.608   9.7376  133.428   61.086  129.014   69.572  148.281  127.629   38.979   10.812   43.394   15.074 -4.414665 18.55040 
1 1 1    4    2   15 o  106.770   7.7472  934.245  131.038  880.416  160.618  1041.38  226.596  102.755   9.9234  110.106   13.163 -7.350868 16.48488 
1 1 1    4    2   16 o   47.769   15.651  201.772  137.567   0.0000   0.0000  201.772  137.567  ?   ?    47.769   15.651 0.000000 15.65121 
1 1 1    4    2   17 o   88.917   8.0624  657.078  113.102  674.417  145.232  630.355  180.296   88.916   10.439   83.868   13.969 5.048119 17.43882 
1 1 1    4    2   18 o  135.337   9.1196  1540.03  195.712  1525.89  257.880  1559.22  300.553  131.898   12.403  131.104   14.622 0.7940674 19.17402 
1 1 1    4    2   19 o   19.805   9.1151 -42.6791   66.337 -30.2740   72.890 -102.5120  160.079   21.749   9.8325   29.560   13.794 -7.811060 16.93998 
1 1 1    4    2   20 o   44.456   11.815  179.384   85.216  178.034   97.786  183.644  173.742   44.028   13.017   45.674   17.324 -1.646477 21.66900 
1 1 1    4    2   21 o  128.401   9.9963  1445.57  203.113  1631.57  304.138  1295.83  272.887  129.544   14.997  115.054   15.246 14.48972 21.38518 
1 1 1    4    2   22 o   37.080   13.348  129.277  100.778  190.798  120.586 -13.2184  183.522   43.123   14.664   33.097   15.206 10.02527 21.12508 
1 1 1    4    2   23 o   38.725   12.755  157.936   91.314  205.268  131.463  113.812  126.931   41.907   15.222   34.723   14.271 7.183208 20.86535 
1 1 1    4    3    0 f   48.689   8.1556  195.496   61.096  179.010   82.892  215.105   90.402   46.150   11.342   50.590   11.468 -4.439659 16.12906 
1 1 1    4    3    1 o  110.405   7.3658  982.515  128.967  973.092  179.362  992.602  185.569  109.296   10.415  110.338   10.678 -1.041954 14.91579 
1 1 1    4    3    2 o  111.038   10.639  1005.61  186.124   0.0000   0.0000  1005.61  186.124  ?   ?   111.038   10.639 0.000000 10.63939 
1 1 1    4    3    3 o  166.701   9.5128  2248.39  251.890  2393.30  394.457  2148.61  327.316  170.374   14.658  162.018   12.769 8.356522 19.44012 
1 1 1    4    3    4 o  160.489   9.2694  2081.69  236.272  2285.99  386.721  1960.00  298.451  166.591   14.705  154.965   12.173 11.62613 19.08932 
1 1 1    4    3    5 o  165.896   9.5508  2222.05  251.654  2379.48  396.758  2116.09  325.510  170.289   14.753  161.100   12.773 9.188980 19.51389 
1 1 1    4    3    6 f  354.650   18.670 10336.65  1052.39 10072.35  1405.49 10673.93  1587.74  345.574   25.682  353.696   28.383 -8.122223 38.27757 
1 1 1    4    3    7 o  273.760   20.963  6187.30  908.396  6187.30  908.396   0.0000   0.0000  273.760   20.963  ?   ?  0.000000 20.96287 
1 1 1    4    3    8 o  320.954   16.738  8395.20  853.883  7931.06  1051.91  9291.93  1462.11  309.824   21.417  331.571   27.906 -21.74673 35.17729 
1 1 1    4    3    9 o  129.370   8.2754  1347.47  169.866  1231.61  201.302  1634.01  316.562  123.323   10.329  141.317   14.238 -17.99382 17.59012 
1 1 1    4    3   10 o  215.775   11.571  3772.53  396.776  3473.70  450.616  4803.67  837.056  206.346   13.770  238.788   22.233 -32.44183 26.15186 
1 1 1    4    3   11 o  211.565   11.367  3637.58  382.178  3338.75  424.919  4902.85  874.359  201.979   13.263  239.072   23.223 -37.09247 26.74325 
1 1 1    4    3   12 f   73.306   8.2357  438.629   94.629  441.265  115.389  433.217  165.363   73.096   10.173   71.139   15.044 1.956406 18.16029 
1 1 1    4    3   13 o   46.654   11.159  185.595   81.922  185.595   81.922   0.0000   0.0000   46.654   11.159  ?   ?  0.000000 11.15909 
1 1 1    4    3   14 o   71.195   8.1422  417.801   90.798  425.494  109.013  400.374  164.069   71.338   9.8427   67.078   15.625 4.260117 18.46696 
1 1 1    4    3   15 o   86.315   8.0228  614.775  109.189  567.759  125.711  759.206  220.335   82.258   9.7726   92.171   15.540 -9.913033 18.35740 
1 1 1    4    3   16 o   74.986   8.1388  467.897   95.780  439.964  110.274  553.695  193.267   72.001   9.8613   77.417   16.173 -5.415863 18.94227 
1 1 1    4    3   17 o   25.121   10.369   21.112   67.370   23.738   73.168   6.4832  172.679   26.187   10.807   35.943   15.751 -9.756012 19.10255 
1 1 1    4    3   18 o   26.862   10.649   38.854   67.902   54.288   73.669 -48.3050  175.067   29.143   11.225   33.344   15.140 -4.200325 18.84761 
1 1 1    4    3   19 o   32.698   12.226   78.612   85.857   78.612   85.857   0.0000   0.0000   32.698   12.226  ?   ?  0.000000 12.22619 
1 1 1    4    3   20 o   51.756   11.723  243.595   94.533  209.414  103.812  409.560  228.749   47.330   13.235   61.229   20.188 -13.89926 24.13969 
1 1 1    4    3   21 o   63.411   19.826  475.734  222.668   0.0000   0.0000  475.734  222.668  ?   ?    63.411   19.826 0.000000 19.82642 
1 1 1    4    3   22 o   79.792   10.804  592.755  133.969  697.586  179.998  462.564  200.593   82.704   14.154   60.760   18.789 21.94411 23.52331 
1 1 1    4    4    0 o  252.964   19.873  5384.93  795.370   0.0000   0.0000  5384.93  795.370  ?   ?   252.964   19.873 0.000000 19.87256 
1 1 1    4    4    1 o  250.358   19.691  5267.86  779.969   0.0000   0.0000  5267.86  779.969  ?   ?   250.358   19.691 0.000000 19.69102 
1 1 1    4    4    2 o   41.817   9.7669  146.660   63.966  112.349   85.952  189.253   95.765   37.854   12.370   47.415   12.489 -9.560848 17.57812 
1 1 1    4    4    3 o  142.865   8.6730  1647.24  196.699  1772.21  309.402  1562.47  254.822  147.055   13.336  138.463   11.646 8.592239 17.70552 
1 1 1    4    4    4 o  127.820   8.2800  1316.88  167.903  1383.63  253.803  1264.94  223.899  130.209   12.369  124.672   11.385 5.536423 16.81109 
1 1 1    4    4    5 o  142.376   8.7758  1632.48  198.321  1697.42  297.224  1580.36  266.261  144.361   13.049  139.465   12.089 4.896301 17.78852 
1 1 1    4    4    6 o  443.841   34.655 17063.65  2433.89 17063.65  2433.89   0.0000   0.0000  443.841   34.655  ?   ?  0.000000 34.65489 
1 1 1    4    4    7 o  279.838   14.807  6354.17  658.571  6883.99  1079.60  6040.16  831.121  287.528   23.753  271.179   19.342 16.34943 30.63199 
1 1 1    4    4    8 o  187.850   10.702  2847.63  319.343  2865.62  452.979  2829.85  450.273  187.313   15.295  186.130   15.302 1.182236 21.63553 
1 1 1    4    4    9 f  263.807   20.757  5801.15  866.354   0.0000   0.0000  5801.15  866.354  ?   ?   263.807   20.757 0.000000 20.75699 
1 1 1    4    4   10 o   84.212   8.6862  576.340  114.998  497.683  133.967  796.602  224.180   77.695   11.128   97.696   14.854 -20.00075 18.56042 
1 1 1    4    4   11 o  340.945   18.014  9736.54  976.130  9064.30  1136.02 11633.20  1908.18  325.111   22.037  351.558   34.473 -26.44757 40.91500 
1 1 1    4    4   12 o   95.118   8.2517  736.816  123.950  681.733  145.797  880.416  235.408   90.956   10.227  101.850   14.934 -10.89449 18.10049 
1 1 1    4    4   13 o  154.915   9.4117  1968.22  231.453  1807.17  266.567  2461.59  466.557  147.457   11.423  167.763   17.703 -20.30661 21.06855 
1 1 1    4    4   14 o   95.791   8.2524  755.236  124.857  698.642  144.784  919.437  246.618   91.403   10.100  102.008   15.658 -10.60509 18.63243 
1 1 1    4    4   15 o   67.247   18.415  430.534  203.326   0.0000   0.0000  430.534  203.326  ?   ?    67.247   18.415 0.000000 18.41541 
1 1 1    4    4   16 o  141.164   9.1108  1662.70  204.043  1507.19  224.537  2399.80  488.852  133.304   10.649  157.750   19.869 -24.44582 22.54331 
1 1 1    4    4   17 o   42.217   11.694  158.365   81.446  135.192   87.869  299.732  217.028   39.362   12.475   55.652   19.635 -16.29010 23.26284 
1 1 1    4    4   18 o   24.482   10.502   5.0924   73.480   16.698   78.056 -85.2776  217.815   26.095   10.993   35.539   16.414 -9.444563 19.75499 
1 1 1    4    4   19 o   59.019   10.840  307.062   98.285  270.384  106.614  514.674  253.654   54.489   12.529   68.907   21.098 -14.41785 24.53790 
1 1 1    4    4   20 o   38.922   12.857  138.359   92.763  136.737  101.270  146.817  231.231   38.894   13.432   44.251   18.796 -5.357235 23.10249 
1 1 1    4    4   21 o   31.783   12.734   70.670   98.115   68.425  109.830   79.538  218.333   32.444   13.298   39.160   17.411 -6.716057 21.90866 
1 1 1    4    4   22 o  113.062   10.068  1185.54  179.656  2016.91  414.665  993.415  199.336  119.430   22.596   99.256   12.896 20.17394 26.01651 
1 1 1    4    5    0 o  286.234   15.288  6725.71  695.428  6518.98  919.586  7001.87  1062.87  278.408   20.860  286.666   23.451 -8.257813 31.38580 
1 1 1    4    5    1 o  259.299   13.913  5488.86  573.331  5255.67  737.502  5845.05  911.479  251.494   18.515  263.221   21.909 -11.72693 28.68492 
1 1 1    4    5    2 f  119.364   8.2495  1149.18  156.097  1038.13  189.708  1382.00  274.676  112.983   10.653  129.835   13.459 -16.85292 17.16477 
1 1 1    4    5    3 o  168.032   9.8129  2277.69  261.858  2374.60  394.619  2201.45  350.024  170.412   14.661  164.358   13.470 6.053894 19.90940 
1 1 1    4    5    4 o  119.371   8.2683  1147.46  156.458  1147.06  220.237  1147.87  222.309  118.763   11.782  118.785   11.893 -0.2162170E-01 16.74098 
1 1 1    4    5    5 o  270.884   20.891  6053.17  895.679  6053.17  895.679   0.0000   0.0000  270.884   20.891  ?   ?  0.000000 20.89147 
1 1 1    4    5    6 o  466.352   24.131 18065.66  1788.80 21095.85  3377.98 16884.80  2108.73  482.060   44.433  446.178   29.802 35.88239 53.50204 
1 1 1    4    5    7 o  190.718   10.936  2936.21  331.281  2950.17  470.791  2922.53  466.247  189.976   15.677  189.102   15.597 0.8744659 22.11414 
1 1 1    4    5    8 o  212.975   17.334  3737.09  583.736   0.0000   0.0000  3737.09  583.736  ?   ?   212.975   17.334 0.000000 17.33430 
1 1 1    4    5    9 o   44.762   13.729  163.548  107.353  139.094  140.483  197.870  166.435   44.226   15.777   50.685   17.228 -6.459461 23.36046 
1 1 1    4    5   10 o  132.178   9.3717  1417.02  196.299  1370.62  257.677  1481.18  303.022  129.094   12.678  133.661   14.443 -4.567459 19.21796 
1 1 1    4    5   11 o  141.543   9.3963  1630.73  210.928  1566.54  270.261  1730.75  337.376  137.675   12.442  143.691   14.939 -6.016342 19.44124 
1 1 1    4    5   12 o   71.546   12.018  433.461  132.289  433.461  132.289   0.0000   0.0000   71.546   12.018  ?   ?  0.000000 12.01847 
1 1 1    4    5   13 o   51.590   11.569  229.762   92.845  236.729  108.694  210.958  178.562   52.030   13.104   50.572   17.814 1.457832 22.11456 
1 1 1    4    5   14 o   65.140   10.412  361.219  104.534  355.500  119.297  380.132  216.941   63.930   12.143   63.317   19.533 0.6128120 22.99970 
1 1 1    4    5   15 o  113.506   8.7643  1071.43  157.445  998.293  183.796  1273.07  305.165  108.422   10.771  117.918   16.691 -9.496353 19.86473 
1 1 1    4    5   16 o   60.730   11.179  321.817  104.295  309.731  115.488  375.254  242.843   58.888   12.671   61.301   20.811 -2.413174 24.36464 
1 1 1    4    5   17 o   50.227   11.743  225.499   92.394  204.048   99.625  357.369  247.016   47.424   12.851   59.236   20.942 -11.81225 24.57085 
1 1 1    4    5   18 o   29.852   12.158   42.411   91.078   42.411   91.078   0.0000   0.0000   29.852   12.158  ?   ?  0.000000 12.15779 
1 1 1    4    5   19 o   27.232   11.661   13.095   90.295   3.4883   96.410   81.701  257.644   27.310   11.873   43.668   19.186 -16.35891 22.56243 
1 1 1    4    5   20 o   91.758   20.840  971.466  298.055   0.0000   0.0000  971.466  298.055  ?   ?    91.758   20.840 0.000000 20.84004 
1 1 1    4    5   21 o   39.121   13.574  151.796  103.471  166.084  119.451  108.853  207.082   40.456   14.535   38.943   17.153 1.512230 22.48330 
1 1 1    4    6    0 o  457.286   24.364 17562.27  1770.66 17340.05  2435.14 17811.56  2579.26  443.107   34.733  446.887   36.504 -3.780365 50.38755 
1 1 1    4    6    1 o  402.740   21.290 13433.06  1362.75 13559.87  1966.88 13315.99  1889.86  396.224   31.379  393.603   30.337 2.620758 43.64560 
1 1 1    4    6    2 o  382.130   20.124 12016.61  1222.23 11763.27  1650.53 12324.20  1818.66  372.788   27.962  379.751   30.277 -6.962860 41.21370 
1 1 1    4    6    3 o  142.985   12.928  1661.65  291.659  1661.65  291.659   0.0000   0.0000  142.985   12.928  ?   ?  0.000000 12.92828 
1 1 1    4    6    4 o  117.403   8.7827  1110.85  163.272  1162.51  239.184  1065.77  223.425  119.447   12.751  114.370   12.449 5.076042 17.82038 
1 1 1    4    6    5 o  279.340   14.889  6334.60  660.978  6773.43  1057.41  6053.17  846.809  285.254   23.448  271.257   19.707 13.99734 30.62948 
1 1 1    4    6    6 o  242.084   13.187  4750.57  507.266  5302.82  866.129  4462.24  625.829  252.432   21.723  233.378   16.927 19.05328 27.53971 
1 1 1    4    6    7 o  186.033   15.897  2842.86  467.179   0.0000   0.0000  2842.86  467.179  ?   ?   186.033   15.897 0.000000 15.89705 
1 1 1    4    6    8 o  209.077   12.018  3552.61  399.110  3854.16  642.499  3363.14  509.287  214.907   18.937  201.979   15.938 12.92802 24.75147 
1 1 1    4    6    9 o  172.955   10.760  2431.99  295.359  2951.79  540.941  2211.20  352.550  187.387   18.333  163.943   13.605 23.44409 22.83005 
1 1 1    4    6   10 o  208.036   12.085  3552.47  399.284  3797.25  624.769  3383.47  519.135  211.001   18.760  200.662   16.362 10.33850 24.89272 
1 1 1    4    6   11 o  133.540   13.385  1496.63  281.258  1496.63  281.258   0.0000   0.0000  133.540   13.385  ?   ?  0.000000 13.38486 
1 1 1    4    6   12 f  150.102   9.9876  1860.59  237.754  1956.75  347.842  1776.28  325.718  151.079   14.618  144.060   14.367 7.018555 20.49587 
1 1 1    4    6   13 o  110.023   9.4330  1005.86  163.939  973.092  202.957  1067.39  278.086  106.832   12.125  109.140   16.489 -2.307899 20.46700 
1 1 1    4    6   14 o   75.172   10.344  480.410  120.745  399.561  136.512  770.994  258.803   67.165   13.213   90.228   18.601 -23.06268 22.81661 
1 1 1    4    6   15 o  110.205   9.8464  1023.34  171.257  1045.44  215.311  985.286  282.559  109.634   12.538  102.173   17.996 7.461021 21.93289 
1 1 1    4    6   16 o   40.703   13.539  143.691  102.794  189.822  114.007 -56.8165  237.685   45.790   14.165   38.408   17.517 7.381706 22.52810 
1 1 1    4    6   17 o   76.205   10.612  502.975  125.482  453.297  137.302  754.817  309.139   71.200   12.549   83.043   22.693 -11.84328 25.93140 
1 1 1    4    6   18 o   29.272   12.250   29.355   95.906   44.053  103.834 -56.0280  250.260   31.255   12.884   38.747   17.785 -7.491777 21.96145 
1 1 1    4    6   19 o   80.844   11.210  585.959  140.664  623.933  165.121  485.489  268.582   81.913   13.078   63.225   21.873 18.68798 25.48426 
1 1 1    4    6   20 o   29.318   12.562   30.441  104.931   8.5765  116.929  120.884  237.815   29.096   12.849   41.690   18.371 -12.59462 22.41848 
1 1 1    4    6   21 o   29.389   12.058   60.584   90.414   62.816  121.923   57.857  134.770   31.598   13.540   32.055   13.985 -0.4568462 19.46576 
1 1 1    4    7    0 o  403.921   31.240 13917.57  1997.05 13917.57  1997.05   0.0000   0.0000  403.921   31.240  ?   ?  0.000000 31.24033 
1 1 1    4    7    1 o  251.424   19.620  5197.14  780.576  5197.14  780.576   0.0000   0.0000  251.424   19.620  ?   ?  0.000000 19.61972 
1 1 1    4    7    2 f   94.017   9.2865  715.711  137.439  691.732  185.609  744.817  204.497   91.734   13.054   95.078   13.895 -3.343704 19.06470 
1 1 1    4    7    3 o  325.565   17.214  8645.89  890.736  8340.79  1162.03  9080.56  1387.00  316.919   23.148  328.638   26.691 -11.71909 35.33040 
1 1 1    4    7    4 o  378.060   19.994 11766.80  1201.37 11527.52  1624.12 12055.93  1785.29  368.873   27.809  375.441   30.065 -6.568726 40.95385 
1 1 1    4    7    5 o  150.886   14.917  1866.52  354.306   0.0000   0.0000  1866.52  354.306  ?   ?   150.886   14.917 0.000000 14.91726 
1 1 1    4    7    6 o  140.791   10.291  1605.30  229.499  1716.12  341.987  1514.51  309.552  144.379   15.073  135.699   14.528 8.680054 20.93406 
1 1 1    4    7    7 o   83.124   12.161  571.622  156.463  635.964  227.403  513.779  215.612   86.461   17.095   77.392   17.833 9.069237 24.70378 
1 1 1    4    7    8 o   91.555   11.459  690.773  163.667  829.201  258.236  597.838  211.590   98.744   17.010   83.689   16.438 15.05506 23.65441 
1 1 1    4    7    9 o   85.040   11.778  601.587  155.465  726.201  234.936  504.512  207.358   91.912   16.638   76.058   17.462 15.85358 24.11908 
1 1 1    4    7   10 o   71.849   17.417  457.849  197.523  457.849  197.523   0.0000   0.0000   71.849   17.417  ?   ?  0.000000 17.41684 
1 1 1    4    7   11 o   47.574   14.828  193.824  124.650  131.128  162.523  283.392  194.255   43.947   16.734   56.855   18.597 -12.90812 25.01781 
1 1 1    4    7   12 o   63.869   14.035  361.480  139.079  357.369  174.723  368.588  229.766   62.419   17.062   62.770   20.203 -0.3513145 26.44333 
1 1 1    4    7   13 o  140.076   16.520  1772.21  361.997   0.0000   0.0000  1772.21  361.997  ?   ?   140.076   16.520 0.000000 16.51999 
1 1 1    4    7   14 o   71.769   12.444  452.082  137.290  479.473  169.215  399.317  234.855   72.485   15.125   63.577   20.421 8.907970 25.41238 
1 1 1    4    7   15 o   42.881   14.454  160.183  117.146  158.199  133.342  166.897  245.242   43.222   15.375   48.603   19.890 -5.380566 25.13996 
1 1 1    4    7   16 o  127.437   10.574  1390.86  212.981  1391.76  267.581  1389.32  351.824  124.687   13.679  118.699   19.242 5.987740 23.60837 
1 1 1    4    7   17 o   32.393   13.293   49.925  109.912   32.713  121.012  131.046  262.711   32.259   13.644   46.892   19.979 -14.63295 24.19376 
1 1 1    4    7   18 o  121.504   10.639  1290.79  204.109  1274.69  248.375  1324.28  358.204  117.745   13.467  110.288   21.132 7.456978 25.05847 
1 1 1    4    7   19 o   38.511   17.510   25.315  235.192   0.0000   0.0000   25.315  235.192  ?   ?    38.511   17.510 0.000000 17.51014 
1 1 1    4    7   20 o   25.316   11.409 -11.3759   97.253   7.0206  119.624 -47.2401  167.024   28.588   12.787   30.055   14.047 -1.467171 18.99533 
1 1 1    4    8    0 o  168.189   8.2249  2266.72  220.644  2267.21  267.055  2265.67  391.661  167.721   10.029  166.621   14.894 1.099899 17.95580 
1 1 1    4    8    1 f  102.540   10.382  853.600  167.454  820.258  231.527  890.172  242.484   99.533   15.054  103.760   15.094 -4.227737 21.31794 
1 1 1    4    8    2 o  163.151   10.622  2150.42  274.907  2108.77  374.656  2199.01  404.628  160.593   14.793  163.775   15.681 -3.182541 21.55757 
1 1 1    4    8    3 o  102.848   16.436  882.855  260.544   0.0000   0.0000  882.855  260.544  ?   ?   102.848   16.436 0.000000 16.43595 
1 1 1    4    8    4 o  265.569   14.452  5752.10  609.880  5323.15  714.853  6899.44  1169.12  254.012   17.756  284.120   26.090 -30.10739 31.55844 
1 1 1    4    8    5 o   51.526   16.483  214.313  153.119  128.526  195.563  350.215  246.144   47.448   18.286   65.182   20.903 -17.73318 27.77242 
1 1 1    4    8    6 o  268.106   14.921  5910.87  635.538  6192.18  974.654  5702.79  838.260  269.044   22.931  259.983   20.378 9.061005 30.67729 
1 1 1    4    8    7 o   40.422   15.820   86.181  148.122   49.606  204.761  126.331  214.533   43.200   17.974   48.328   19.001 -5.127781 26.15547 
1 1 1    4    8    8 o   91.163   12.478  694.412  176.681  738.639  250.102  650.354  249.627   92.149   17.659   85.929   18.741 6.219810 25.74990 
1 1 1    4    8    9 o  120.335   15.312  1238.92  287.237  1238.92  287.237   0.0000   0.0000  120.335   15.312  ?   ?  0.000000 15.31206 
1 1 1    4    8   10 o  120.950   10.654  1216.56  203.430  1387.69  318.215  1098.29  264.550  126.035   16.205  112.595   15.112 13.43979 22.15781 
1 1 1    4    8   11 o  119.717   11.233  1207.39  211.989  1307.21  309.733  1119.42  290.762  121.108   16.461  111.692   16.845 9.415718 23.55192 
1 1 1    4    8   12 o   62.258   20.552  372.328  237.033   0.0000   0.0000  372.328  237.033  ?   ?    62.258   20.552 0.000000 20.55153 
1 1 1    4    8   13 o  114.716   11.357  1124.45  205.074  1266.56  297.053  995.041  283.462  117.979   16.214  103.055   17.894 14.92399 24.14734 
1 1 1    4    8   14 o  114.025   11.690  1122.88  209.596  1247.87  287.564  981.221  306.132  116.721   15.857   99.696   19.948 17.02573 25.48239 
1 1 1    4    8   15 o   33.018   14.160   23.256  133.536   37.436  153.215 -21.5511  272.359   35.659   15.227   41.831   18.951 -6.172405 24.31019 
1 1 1    4    8   16 o   48.348   16.808  214.779  158.703  214.779  158.703   0.0000   0.0000   48.348   16.808  ?   ?  0.000000 16.80843 
1 1 1    4    8   17 o   63.104   15.044  381.802  149.280  410.617  174.666  303.715  287.529   64.166   16.850   54.597   21.826 9.568790 27.57375 
1 1 1    4    8   18 o   41.953   18.521   95.439  242.789   0.0000   0.0000   95.439  242.789  ?   ?    41.953   18.521 0.000000 18.52080 
1 1 1    4    8   19 o   69.086   13.039  466.145  138.417  491.911  173.493  421.023  229.591   67.444   16.307   56.821   20.179 10.62286 25.94478 
1 1 1    4    9    0 o  112.507   10.415  1027.83  184.780  1665.72  329.510  735.225  223.172  142.417   14.718   93.855   15.445 48.56270 21.33495 
1 1 1    4    9    1 o   72.658   20.118  450.858  241.121   0.0000   0.0000  450.858  241.121  ?   ?    72.658   20.118 0.000000 20.11837 
1 1 1    4    9    2 o  198.171   12.199  3190.88  383.728  2986.75  484.219  3535.49  629.150  190.400   16.095  205.838   19.392 -15.43784 25.20090 
1 1 1    4    9    3 o  134.873   11.280  1481.39  240.439  1471.43  325.419  1493.38  356.808  133.176   15.616  133.664   17.130 -0.4881439 23.17997 
1 1 1    4    9    4 o   74.816   15.493  475.763  178.791  658.808  253.680  295.098  252.025   87.433   18.753   61.345   21.190 26.08830 28.29609 
1 1 1    4    9    5 o   44.069   16.658  121.738  160.297   81.945  208.804  178.847  250.142   45.361   18.434   53.792   20.695 -8.431309 27.71426 
1 1 1    4    9    6 o   52.474   17.180  225.535  165.771  190.554  214.194  277.782  261.769   52.111   19.345   59.917   21.518 -7.806049 28.93582 
1 1 1    4    9    7 o  180.883   16.947  2796.52  483.239  2796.52  483.239   0.0000   0.0000  180.883   16.947  ?   ?  0.000000 16.94686 
1 1 1    4    9    8 o   71.757   15.436  451.890  171.431  403.707  227.780  514.836  260.350   66.742   19.898   74.658   20.988 -7.916870 28.92111 
1 1 1    4    9    9 o  101.412   12.285  871.990  194.662  860.093  264.250  886.107  287.847   97.840   17.579   98.435   19.022 -0.5953674 25.90099 
1 1 1    4    9   10 o   79.235   15.676  563.774  191.104  600.764  262.518  522.071  278.736   78.928   20.624   72.886   22.075 6.042236 30.21048 
1 1 1    4    9   11 f   66.926   16.528  414.939  175.382  400.293  238.063  432.323  259.359   64.200   20.554   66.210   21.480 -2.009377 29.72980 
1 1 1    4    9   12 o   50.872   17.701  230.926  176.026  276.725  244.365  181.530  253.779   55.486   20.650   50.403   20.379 5.083248 29.01258 
1 1 1    4    9   13 o  111.985   13.331  1107.00  233.430  1416.96  355.249  871.474  309.667  121.332   18.978   92.401   21.428 28.93171 28.62372 
1 1 1    4    9   14 o  100.222   13.672  900.002  212.861  1067.39  293.467  714.170  309.210  105.182   18.148   81.016   22.907 24.16615 29.22510 
1 1 1    4    9   15 o   33.588   15.436 -76.2214  189.334 -76.2214  189.334   0.0000   0.0000   33.588   15.436  ?   ?  0.000000 15.43631 
1 1 1    4    9   16 f   65.902   16.295  424.459  170.318  445.736  206.066  378.587  302.569   65.641   18.750   58.859   22.728 6.781879 29.46340 
1 1 1    4    9   17 o   46.029   19.555  178.359  250.339   0.0000   0.0000  178.359  250.339  ?   ?    46.029   19.555 0.000000 19.55465 
1 1 1    4    9   18 o   40.219   15.216  154.376  133.814  193.887  165.324   79.319  227.864   43.610   16.811   39.434   17.642 4.176468 24.36926 
1 1 1    4   10    0 o  174.080   9.2392  2448.83  255.618  2335.50  295.211  2788.39  510.980  169.535   10.976  182.709   17.758 -13.17415 20.87643 
1 1 1    4   10    1 o  252.609   11.161  5171.45  449.682  5008.30  510.527  5736.12  949.788  247.586   12.973  258.401   23.295 -10.81528 26.66361 
1 1 1    4   10    2 o   65.116   17.190  364.794  181.167  286.806  242.724  462.889  272.222   60.260   20.796   73.039   21.747 -12.77818 30.09027 
1 1 1    4   10    3 o  202.597   12.569  3367.00  404.166  3282.66  540.801  3473.70  608.286  197.594   17.334  202.220   19.085 -4.625793 25.78178 
1 1 1    4   10    4 o  114.214   12.192  1079.95  218.672  1129.18  303.412  1026.75  315.436  114.890   17.076  108.662   18.885 6.227432 25.46086 
1 1 1    4   10    5 o   94.967   18.501  794.732  270.168  794.732  270.168   0.0000   0.0000   94.967   18.501  ?   ?  0.000000 18.50102 
1 1 1    4   10    6 o   57.277   18.110  285.234  185.259  236.322  243.352  352.654  285.709   55.566   20.621   64.057   22.536 -8.490791 30.54725 
1 1 1    4   10    7 o   40.607   16.789   63.474  177.057 -27.1197  226.669  205.268  283.576   40.397   17.861   55.018   21.777 -14.62181 28.16519 
1 1 1    4   10    8 o   70.572   17.126  454.908  190.826  417.527  242.663  515.487  308.913   66.522   20.681   72.543   23.433 -6.020737 31.25396 
1 1 1    4   10    9 o   70.319   23.615  496.057  312.677   0.0000   0.0000  496.057  312.677  ?   ?    70.319   23.615 0.000000 23.61521 
1 1 1    4   10   10 o   40.015   16.704   67.412  177.673  114.218  237.512   7.9376  267.728   46.440   19.343   43.714   19.366 2.726204 27.37144 
1 1 1    4   10   11 o  124.976   13.935  1376.55  273.047  1815.30  448.744  1118.61  344.072  135.649   21.454  106.440   21.012 29.20893 30.02972 
1 1 1    4   10   12 o   64.623   19.280  414.711  213.791  406.959  280.740  425.413  329.857   62.979   22.320   63.890   23.950 -0.9114113 32.73768 
1 1 1    4   10   13 o   81.629   17.563  642.942  221.889  562.149  282.310  773.514  358.894   72.267   22.280   81.965   25.096 -9.697418 33.55928 
1 1 1    4   10   14 o   50.138   19.044  222.975  210.150  385.578  268.478 -34.2492  337.676   60.877   21.800   45.063   20.675 15.81484 30.04472 
1 1 1    4   10   15 o   72.984   17.730  534.039  204.363  684.497  270.808  335.013  311.463   79.550   21.025   56.752   22.706 22.79849 30.94558 
1 1 1    4   10   16 o   68.504   21.332  558.247  258.066   0.0000   0.0000  558.247  258.066  ?   ?    68.504   21.332 0.000000 21.33210 
1 1 1    4   10   17 o   52.817   16.256  298.763  150.365  418.746  206.059  162.101  219.915   59.505   19.130   43.055   18.310 16.45065 26.48054 
1 1 1    4   10   18 o   22.676   10.463 -36.4125   88.226 -30.8755  118.663 -43.2566  131.928   26.369   12.156   27.075   12.597 -0.7056942 17.50617 
1 1 1    4   11    0 o  113.984   8.6328  1055.82  155.786  1102.33  184.194  938.948  291.978  116.106   10.045  104.161   18.239 11.94411 20.82205 
1 1 1    4   11    1 o   91.307   10.512  687.557  150.301  901.811  189.237  321.437  247.373  104.396   11.559   62.061   21.004 42.33453 23.97437 
1 1 1    4   11    2 o  140.042   7.9179  1590.14  176.137  1511.44  189.729  2081.13  473.907  136.265   8.7760  154.251   19.713 -17.98634 21.57795 
1 1 1    4   11    3 o  161.179   17.133  2238.84  433.711  2238.84  433.711   0.0000   0.0000  161.179   17.133  ?   ?  0.000000 17.13306 
1 1 1    4   11    4 o   88.044   14.951  670.890  202.445  595.724  260.412  785.708  321.851   80.510   20.287   91.610   22.248 -11.09953 30.10898 
1 1 1    4   11    5 o   83.263   15.572  609.924  199.208  615.966  266.153  602.227  300.389   81.208   20.535   79.326   22.630 1.882202 30.55854 
1 1 1    4   11    6 o   69.024   18.681  442.431  210.693  443.053  272.664  441.509  331.931   68.218   22.013   68.256   24.261 -0.3817749E-01 32.75950 
1 1 1    4   11    7 o   84.611   18.226  665.204  238.708  539.794  302.923  870.661  387.727   73.459   23.150   91.152   25.609 -17.69254 34.52166 
1 1 1    4   11    8 o   39.627   17.165   24.402  200.073   15.869  255.638   37.891  321.416   43.345   19.076   48.198   21.292 -4.852798 28.58761 
1 1 1    4   11    9 o  150.846   13.103  1974.02  312.121  2073.00  443.730  1877.08  439.117  148.102   19.239  139.692   20.302 8.409683 27.96969 
1 1 1    4   11   10 o   70.199   20.521  495.463  244.262  538.737  316.364  431.591  384.355   71.083   23.755   65.026   25.474 6.056801 34.83081 
1 1 1    4   11   11 o   74.743   19.978  563.778  242.748  609.381  319.853  501.829  372.791   74.457   23.823   67.381   25.419 7.076752 34.83781 
1 1 1    4   11   12 o   70.311   20.800  514.821  249.624  616.373  327.385  373.791  385.808   73.925   24.141   61.005   24.954 12.92038 34.72031 
1 1 1    4   11   13 o   88.262   18.308  763.429  249.283  934.070  338.019  559.955  369.108   92.879   22.950   69.170   25.447 23.70901 34.26754 
1 1 1    4   11   14 o   36.280   16.502 -34.1016  209.137 -162.8323  271.030  155.353  328.798   36.686   17.376   49.416   21.693 -12.72975 27.79427 
1 1 1    4   11   15 f   38.282   17.141   31.119  215.567   0.0000   0.0000   31.119  215.567  ?   ?    38.282   17.141 0.000000 17.14079 
1 1 1    4   11   16 o   25.829   12.347 -128.8523  143.384 -110.1536  204.134 -147.0612  201.443   31.707   15.036   30.449   14.577 1.258121 20.94150 
1 1 1    4   11   17 o   42.099   13.369  184.522  100.876  249.248  148.115  128.526  137.765   46.284   16.230   36.968   14.991 9.316242 22.09397 
1 1 1    4   12    0 f   85.127   9.6770  599.848  129.059  647.263  145.495  424.844  279.522   88.172   10.555   68.321   22.306 19.85106 24.67766 
1 1 1    4   12    1 f   67.982   9.4224  384.727   99.422  435.404  107.635   90.155  259.502   72.349   9.5615   48.195   20.159 24.15430 22.31137 
1 1 1    4   12    2 o   70.522   11.746  423.413  127.472  576.888  143.649 -145.1914  276.495   82.783   11.164   40.290   18.567 42.49216 21.66524 
1 1 1    4   12    3 o  124.201   13.253  1316.76  258.487  1242.99  346.240  1409.64  388.512  116.584   19.294  123.345   20.465 -6.761070 28.12632 
1 1 1    4   12    4 o  144.621   13.074  1787.60  298.321  1629.14  371.841  2073.81  499.744  134.342   17.791  147.652   21.882 -13.30977 28.20186 
1 1 1    4   12    5 o   61.322   24.223  319.974  350.189   0.0000   0.0000  319.974  350.189  ?   ?    61.322   24.223 0.000000 24.22308 
1 1 1    4   12    6 o   39.686   17.472   0.5351  214.599   34.306  270.736 -56.5482  351.988   45.063   19.736   46.901   21.362 -1.838226 29.08375 
1 1 1    4   12    7 o   50.586   19.356  206.981  218.105  230.794  279.029  169.580  349.692   54.074   21.539   54.005   23.031 0.6900024E-01 31.53351 
1 1 1    4   12    8 o  114.445   16.198  1194.28  287.419  1139.74  369.394  1277.94  457.556  105.788   22.579  107.127   26.835 -1.338730 35.07060 
1 1 1    4   12    9 o   53.573   20.666  252.359  249.976  138.200  308.070  472.401  427.708   50.185   21.515   66.346   26.586 -16.16124 34.20079 
1 1 1    4   12   10 o   46.821   19.847  122.695  256.958  195.675  320.968  -7.5620  428.807   52.545   22.223   50.238   23.141 2.307331 32.08360 
1 1 1    4   12   11 o  133.634   21.778  1835.62  448.210  1835.62  448.210   0.0000   0.0000  133.634   21.778  ?   ?  0.000000 21.77810 
1 1 1    4   12   12 o   63.971   21.541  436.634  260.164  521.990  339.255  314.771  405.365   67.419   24.458   58.319   24.832 9.100349 34.85431 
1 1 1    4   12   13 o   36.158   16.519 -36.8885  212.530   91.375  303.291 -160.6373  297.906   45.710   20.409   38.120   18.102 7.589981 27.27976 
1 1 1    4   12   14 o   33.715   15.401 -28.3636  184.640   0.0000   0.0000 -28.3636  184.640  ?   ?    33.715   15.401 0.000000 15.40108 
1 1 1    4   12   15 o   54.016   16.205  315.702  150.723  540.037  257.722  199.089  185.813   63.815   21.440   44.057   17.568 19.75846 27.71818 
1 1 1    4   13    0 o  156.902   9.8077  2043.46  244.217  2027.31  286.865  2086.01  465.505  155.017   11.688  149.858   19.972 5.158768 23.14088 
1 1 1    4   13    1 o   68.535   9.3224  393.969   99.263  411.500  104.336  226.730  322.259   69.967   9.6025   56.350   22.900 13.61637 24.83225 
1 1 1    4   13    2 o  101.361   10.646  866.547  169.546  1000.73  196.441  474.677  335.701  108.505   11.527   68.867   24.407 39.63778 26.99215 
1 1 1    4   13    3 o   71.515   8.7998  427.524   98.259  396.391  101.604  877.164  386.127   68.547   9.5526   90.464   25.605 -21.91691 27.32930 
1 1 1    4   13    4 o   40.716   17.872   12.030  223.079 -35.7451  295.770   75.067  339.745   43.957   19.846   50.206   22.046 -6.249088 29.66260 
1 1 1    4   13    5 o   52.928   20.205  236.521  237.286  211.934  307.868  272.498  372.418   54.037   22.219   58.611   24.301 -4.574211 32.92790 
1 1 1    4   13    6 o   57.031   21.136  301.708  255.462  216.812  322.170  445.492  419.272   54.462   22.593   66.041   26.372 -11.57902 34.72690 
1 1 1    4   13    7 o   55.598   21.570  278.802  273.524  301.683  345.508  240.387  447.689   58.222   23.692   58.373   25.477 -0.1510353 34.79109 
1 1 1    4   13    8 o   47.912   20.189  138.438  263.348  162.995  332.197   96.903  432.037   51.746   22.267   53.199   24.005 -1.453285 32.74204 
1 1 1    4   13    9 o   52.608   22.637  183.644  343.352  183.644  343.352   0.0000   0.0000   52.608   22.637  ?   ?  0.000000 22.63745 
1 1 1    4   13   10 o   96.411   19.714  931.287  292.926  889.359  364.932  1007.23  491.153   88.215   24.866   86.777   29.595 1.437698 38.65483 
1 1 1    4   13   11 o   49.179   20.461  188.430  265.340   60.272  333.459  409.642  438.099   46.908   21.135   60.947   25.880 -14.03912 33.41316 
1 1 1    4   13   12 o   35.354   15.839   2.9346  184.319  -0.6722  320.959   4.7094  225.147   42.969   19.873   38.185   17.271 4.783985 26.32887 
1 1 1    4   13   13 o   37.664   15.341  105.222  145.046  149.500  284.478   89.668  168.608   45.200   19.996   37.956   16.083 7.244503 25.66139 
1 1 1    4   13   14 o   33.475   14.201   68.527  131.724 -48.8172  207.076  148.281  170.716   33.173   15.548   40.046   16.515 -6.873089 22.68247 
1 1 1    4   14    0 o   64.432   9.1235  350.196   91.142  362.101   94.828  205.918  330.129   65.449   9.3494   54.613   22.781 10.83648 24.62491 
1 1 1    4   14    1 o   48.297   9.8819  201.127   73.559  198.055   75.467  259.572  329.188   47.818   10.205   56.810   23.123 -8.991673 25.27479 
1 1 1    4   14    2 o   43.366   10.764  164.477   74.105  170.621   75.903   39.363  342.520   44.149   10.855   48.768   21.738 -4.619156 24.29715 
1 1 1    4   14    3 o  105.677   10.289  945.742  171.236  972.259  188.356  819.446  411.071  106.567   11.251   84.240   27.013 22.32726 29.26234 
1 1 1    4   14    4 o  100.184   11.775  868.343  184.566  971.418  205.444  437.119  420.213  105.559   12.441   65.075   26.254 40.48357 29.05298 
1 1 1    4   14    5 o   42.477   19.101  -9.6470  270.830 -166.5718  342.289  253.069  442.884   42.290   19.875   58.321   25.400 -16.03061 32.25191 
1 1 1    4   14    6 o   51.948   21.089  218.350  272.934  254.939  346.131  158.199  443.798   55.624   23.275   55.084   24.634 0.5398178 33.89050 
1 1 1    4   14    7 o   78.282   25.898  727.827  376.316  727.827  376.316   0.0000   0.0000   78.282   25.898  ?   ?  0.000000 25.89763 
1 1 1    4   14    8 o   48.718   20.846  140.273  288.226  -9.5277  364.617  389.806  470.590   47.089   21.560   62.196   26.626 -15.10701 34.26015 
1 1 1    4   14    9 o   39.954   18.438 -69.9423  274.033 -196.0816  345.727  143.240  449.453   40.955   19.463   53.575   24.300 -12.61952 31.13389 
1 1 1    4   14   10 o   75.746   18.945  605.002  228.299  784.489  360.737  485.082  294.862   77.647   25.340   63.569   22.837 14.07785 34.11246 
1 1 1    4   14   11 o   35.153   15.232   45.606  157.629   0.0000   0.0000   45.606  157.629  ?   ?    35.153   15.232 0.000000 15.23175 
1 1 1    4   14   12 o   33.588   14.531   46.937  143.029   73.506  301.665   39.233  162.450   42.442   19.498   34.525   15.200 7.917507 24.72261 
1 1 1    4   14   13 o   27.638   12.339   4.8226  110.860   64.637  162.275 -47.5246  151.808   34.480   15.186   28.830   13.447 5.649937 20.28352 
1 1 1    4   15    0 o   28.846   10.937   54.745   69.236   43.072   70.258  447.443  407.495   27.694   10.878   64.951   25.977 -37.25684 28.16287 
1 1 1    4   15    1 o  115.514   12.693  1170.71  230.008  1345.20  273.379  747.907  425.552  122.492   14.259   78.278   27.506 44.21479 30.98269 
1 1 1    4   15    2 o   47.361   11.590  199.668   86.843  210.726   88.822 -40.2569  413.736   48.662   11.606   48.828   22.576 -0.1659622 25.38459 
1 1 1    4   15    3 o   74.797   10.106  479.877  117.483  495.015  122.051  288.920  433.497   75.854   10.359   58.626   25.331 17.22761 27.36714 
1 1 1    4   15    4 o   61.072   24.961  380.945  385.590  380.945  385.590   0.0000   0.0000   61.072   24.961  ?   ?  0.000000 24.96056 
1 1 1    4   15    5 o   88.442   10.295  670.890  142.511  670.890  142.511   0.0000   0.0000   88.442   10.295  ?   ?  0.000000 10.29500 
1 1 1    4   15    6 o   73.897   23.302  611.279  306.873  582.310  395.710  654.987  486.059   69.575   26.202   71.190   28.406 -1.614517 38.64473 
1 1 1    4   15    7 o   48.313   20.723  149.930  286.074  380.701  364.917 -218.0310  460.792   59.650   24.320   45.854   21.977 13.79561 32.77822 
1 1 1    4   15    8 o   48.096   19.161  212.226  220.861  281.684  349.956  166.247  284.728   53.621   22.958   47.672   20.564 5.949570 30.82101 
1 1 1    4   15    9 o   43.295   16.509  172.425  158.300   0.0000   0.0000  172.425  158.300  ?   ?    43.295   16.509 0.000000 16.50863 
1 1 1    4   15   10 o   39.865   15.000  145.218  129.634  254.288  305.630  121.291  143.148   49.178   21.259   38.506   15.398 10.67180 26.24951 
1 1 1    4   15   11 o   35.425   14.194  105.563  121.906  121.210  210.930   97.716  149.382   39.644   17.390   36.110   15.210 3.533421 23.10329 
1 1 1    4   16    0 o   51.157   23.455   50.272  433.591   50.272  433.591   0.0000   0.0000   51.157   23.455  ?   ?  0.000000 23.45498 
1 1 1    4   16    1 o   51.316   23.499   57.166  433.368   57.166  433.368   0.0000   0.0000   51.316   23.499  ?   ?  0.000000 23.49894 
1 1 1    4   16    2 o  101.638   11.398  898.552  181.589  962.992  198.666  571.336  447.674  104.701   12.120   68.294   27.257 36.40742 29.83066 
1 1 1    4   16    3 o   35.690   12.259  106.241   84.289  104.758   85.791  147.468  452.477   35.597   12.359   54.116   24.479 -18.51918 27.42204 
1 1 1    4   16    4 o   32.840   12.138   81.236   84.146   86.981   85.704 -72.4982  443.350   33.563   12.275   48.088   22.606 -14.52456 25.72361 
1 1 1    4   16    5 o   50.043   12.447  230.441   98.937  269.943  102.696 -279.7333  369.064   54.396   12.144   39.774   19.215 14.62242 22.73097 
1 1 1    4   16    6 o   67.924   12.161  421.752  126.910  631.087  161.480   83.570  205.246   83.016   12.590   40.350   17.432 42.66619 21.50335 
1 1 1    4   16    7 o   55.616   15.176  310.115  138.377  408.991  289.023  280.709  157.616   57.462   22.206   51.941   16.734 5.520966 27.80540 
1 1 1    4   16    8 o   55.682   14.817  313.969  133.905  634.420  315.342  243.476  147.902   67.149   23.671   48.245   16.241 18.90428 28.70687 
1 1 1    4   16    9 o   29.477   12.995   18.802  119.098   61.003  220.984   1.5259  141.389   37.649   17.062   30.441   13.734 7.208460 21.90291 
1 1 1    4   17    0 o   89.753   10.983  705.039  153.950  750.649  164.693  389.237  433.362   92.314   11.429   59.573   25.528 32.74034 27.96993 
1 1 1    4   17    1 o   28.460   11.255   47.803   75.686   39.217   77.113  273.392  395.263   27.789   11.234   54.624   23.887 -26.83500 26.39717 
1 1 1    4   17    2 o   46.072   12.116  196.240   90.222  214.410   94.975   28.193  288.828   48.072   12.328   42.598   19.382 5.473595 22.97064 
1 1 1    4   17    3 o   76.443   15.444  574.157  181.826  2401.43  509.685  307.698  194.632  143.540   23.041   53.520   18.614 90.02003 29.62044 
1 1 1    4   17    4 o   26.585   10.792   36.684   71.464   44.036   82.903   15.422  140.990   28.518   11.605   32.117   14.149 -3.598866 18.29997 
1 1 1    4   17    5 o   50.980   10.838  238.347   85.412  306.703  109.477  132.022  136.537   56.940   12.405   39.052   15.215 17.88882 19.63083 
1 1 1    4   17    6 o   27.495   10.949   48.327   72.078   82.986   85.416 -37.3872  134.325   32.028   12.147   28.355   13.021 3.672924 17.80691 
1 1 1    4   17    7 o   35.784   11.969  123.004   80.321  177.542   98.856   17.056  137.785   41.733   13.233   30.641   13.713 11.09233 19.05630 
1 1 1    4   18    0 o   47.858   11.327  212.868   85.118  294.430  101.082   14.072  157.809   56.308   11.639   33.179   14.774 23.12915 18.80842 
1 1 1    4   18    1 o   35.899   11.285  118.327   72.029  124.539   82.478   98.366  147.855   36.736   12.123   37.051   15.333 -0.3150749 19.54631 
1 1 1    4   18    2 o   30.069   11.078   73.137   69.980   96.340   81.189   6.0751  138.026   33.308   11.982   30.871   13.777 2.436251 18.25827 
1 1 1    4   18    3 o   42.835   11.369  175.103   78.971  221.413   96.167   79.213  138.382   47.498   12.517   34.669   14.623 12.82852 19.24901 
1 1 1    4   18    4 o   32.440   11.607   95.713   76.098  156.072   92.470 -30.9406  133.949   39.417   12.828   27.986   12.906 11.43082 18.19691 
1 1 1    4   18    5 o   29.148   11.272   68.508   74.504   51.211   88.005  112.267  139.979   28.526   11.819   35.779   14.872 -7.253155 18.99637 
1 1 1    4   19    0 o   23.127   9.9354   14.640   65.940   21.554   76.098  -6.1979  132.108   24.926   10.690   28.624   13.057 -3.697704 16.87440 
1 1 1    4   19    1 o   41.584   11.396  171.597   77.827  193.649   94.240  124.299  138.016   43.172   12.782   36.265   14.890 6.906639 19.62415 
1 1 1    5  -19    0 o   24.499   9.2336   48.112   49.162  109.885   82.441   14.022   61.243   33.184   12.054   22.134   9.5424 11.05051 15.37377 
1 1 1    5  -19    1 o   25.316   9.3724   53.012   50.209   63.227   83.951   47.324   62.648   28.755   11.688   25.623   10.206 3.132837 15.51647 
1 1 1    5  -19    2 o   43.810   8.2126  174.382   55.279  254.761   94.883  133.080   68.015   49.919   12.053   36.641   10.861 13.27897 16.22492 
1 1 1    5  -19    3 o   49.243   8.0867  218.454   61.310  320.815  112.530  175.241   73.115   55.275   12.984   42.116   10.825 13.15874 16.90480 
1 1 1    5  -19    4 o   40.193   8.9661  150.882   56.019  307.085  105.169   89.008   66.191   54.618   12.361   30.737   10.844 23.88060 16.44289 
1 1 1    5  -19    5 o   55.991   7.4975  278.234   65.276  361.657  110.912  234.024   80.741   59.546   12.091   48.840   10.664 10.70659 16.12121 
1 1 1    5  -19    6 o   28.812   9.5692   77.976   51.360  115.342   80.197   51.994   66.874   33.651   11.929   26.274   10.518 7.376921 15.90388 
1 1 1    5  -19    7 o   30.283   10.937   89.135   67.736 -288.1067  235.777  123.072   70.717   26.892   13.428   34.538   11.217 -7.645937 17.49645 
1 1 1    5  -19    8 o   28.872   11.233   78.270   74.342   75.888  185.585   78.725   81.136   32.536   15.070   29.145   11.613 3.391731 19.02554 
1 1 1    5  -19    9 f   37.771   9.3373  141.780   55.934  176.570   80.997  110.064   77.336   39.762   11.868   31.944   11.664 7.818485 16.63997 
1 1 1    5  -19   10 o   31.834   9.6290  103.646   53.059  129.922   74.184   76.125   75.920   34.101   11.502   28.086   11.220 6.015472 16.06834 
1 1 1    5  -18    0 o   81.821   7.8086  579.541  100.670  1071.31  238.615  473.053  111.036  101.653   15.182   72.195   9.9035 29.45789 18.12663 
1 1 1    5  -18    1 o   76.910   7.1724  505.607   86.971  761.974  174.788  421.249  100.264   88.806   12.701   68.539   9.4205 20.26647 15.81373 
1 1 1    5  -18    2 f   77.903   6.7894  514.885   83.520  763.520  164.825  428.991   96.878   90.041   11.757   69.573   8.9368 20.46886 14.76821 
1 1 1    5  -18    3 o   24.755   9.4333   43.828   51.668   60.600   78.993   31.288   68.305   29.110   11.503   25.247   10.433 3.862825 15.52910 
1 1 1    5  -18    4 o   50.167   11.753  242.821   92.395  282.084  103.757   92.432  203.064   53.698   12.369   38.116   16.877 15.58172 20.92417 
1 1 1    5  -18    5 o   54.257   11.740  283.757   98.649  368.913  113.592   22.445  198.984   61.908   11.936   34.893   15.958 27.01474 19.92827 
1 1 1    5  -18    6 o   55.820   7.6351  271.862   66.196  371.352  113.677  220.816   81.426   61.911   11.944   48.173   10.857 13.73761 16.14143 
1 1 1    5  -18    7 o   60.429   7.3902  317.421   69.747  415.333  116.609  262.880   87.031   65.687   11.551   52.616   10.734 13.07115 15.76876 
1 1 1    5  -18    8 o   39.150   9.0891  141.768   55.665  212.255   87.102   93.104   72.374   46.168   11.787   31.775   11.325 14.39290 16.34622 
1 1 1    5  -18    9 o   25.046   9.3727   49.830   50.478   83.443   73.487   19.804   69.456   30.485   11.328   23.879   10.226 6.605705 15.26103 
1 1 1    5  -18   10 o   60.516   10.880  356.699  101.155  192.911  300.737  377.594  107.414   40.358   18.858   61.863   11.302 -21.50482 21.98576 
1 1 1    5  -18   11 o   52.281   11.510  280.099   93.381  280.099   93.381   0.0000   0.0000   52.281   11.510  ?   ?  0.000000 11.50991 
1 1 1    5  -18   12 o   33.480   10.004  114.232   57.533  121.663   72.970  102.024   93.532   33.625   11.408   31.303   12.470 2.321812 16.90064 
1 1 1    5  -18   13 o   19.391   8.5694   4.4827   52.113   4.7199   79.998   4.3079   68.686   22.685   10.274   21.471   9.6403 1.214241 14.08894 
1 1 1    5  -17    0 o   32.322   9.7589   92.136   54.536  139.938   86.242   60.284   70.398   39.007   12.359   28.993   11.020 10.01405 16.55832 
1 1 1    5  -17    1 o   82.830   7.1498  575.758   93.534  733.839  169.827  506.928  112.061   89.663   12.191   76.332   9.4029 13.33082 15.39583 
1 1 1    5  -17    2 o   40.176   8.8549  142.389   55.215  204.979   89.136  103.418   70.334   46.949   11.890   34.225   11.190 12.72397 16.32779 
1 1 1    5  -17    3 o   75.196   6.7013  472.502   79.532  562.149  131.271  420.513   99.968   79.513   10.616   69.508   9.2464 10.00529 14.07796 
1 1 1    5  -17    4 o   52.464   7.5533  234.903   61.385  280.374   95.737  203.158   79.992   55.431   11.213   47.184   10.855 8.246887 15.60648 
1 1 1    5  -17    5 o   32.270   9.4012   92.290   51.343  120.492   80.070   72.598   66.908   36.486   11.940   30.078   10.869 6.408701 16.14630 
1 1 1    5  -17    6 o   32.628   9.3497   94.712   51.160  139.422   79.525   63.144   66.823   38.793   11.801   28.899   10.790 9.893711 15.98989 
1 1 1    5  -17    7 o   58.804   7.2602  293.925   66.650  393.123  112.549  240.351   82.712   65.650   11.147   51.456   10.435 14.19387 15.26892 
1 1 1    5  -17    8 o   24.090   10.086   20.840   65.045   5.1504   65.933  592.066  397.834   22.829   9.8714   60.374   25.081 -37.54508 26.95393 
1 1 1    5  -17    9 o   18.128   7.9607  -5.0065   44.307   6.5401   65.551 -14.7193   60.120   22.771   9.8445   20.209   9.0501 2.562222 13.37233 
1 1 1    5  -17   10 o   53.463   10.809  269.061   89.004  275.560   92.529  188.603  325.581   53.873   11.136   43.991   20.226 9.882374 23.08945 
1 1 1    5  -17   11 o   25.125   9.4835   48.319   51.908   56.607   70.624   38.582   76.550   27.667   10.894   26.473   11.000 1.194197 15.48187 
1 1 1    5  -17   12 f   49.330   11.439  241.056   88.252   0.0000   0.0000  241.056   88.252  ?   ?    49.330   11.439 0.000000 11.43875 
1 1 1    5  -17   13 o   62.110   12.067  392.895  115.241   0.0000   0.0000  392.895  115.241  ?   ?    62.110   12.067 0.000000 12.06738 
1 1 1    5  -17   14 o   46.133   8.9326  202.747   63.353  246.077   91.437  162.739   87.860   47.808   12.007   38.094   12.509 9.713875 17.33939 
1 1 1    5  -17   15 o   41.651   9.5081  174.533   61.776  195.350   94.229  158.841   81.811   40.093   12.941   37.039   12.067 3.054222 17.69393 
1 1 1    5  -16    0 o   21.949   9.1426   14.480   53.063  162.995  330.304   10.545   53.761   48.584   21.517   21.660   9.1242 26.92397 23.37204 
1 1 1    5  -16    1 o   79.766   9.2739  548.647  115.788  427.851  359.403  562.637  122.310   59.107   24.121   80.497   9.7231 -21.39004 26.00686 
1 1 1    5  -16    2 o   81.389   9.4859  572.980  120.834  360.133  342.275  603.284  129.149   56.265   23.310   83.239   9.9230 -26.97403 25.33420 
1 1 1    5  -16    3 f   61.612   6.8209  317.720   65.906  391.359  108.331  274.449   83.042   66.451   10.575   55.922   9.6592 10.52917 14.32253 
1 1 1    5  -16    4 o   59.152   6.9025  293.609   63.899  356.827  106.384  257.928   79.923   63.124   10.964   54.177   9.6004 8.947769 14.57301 
1 1 1    5  -16    5 o   86.500   6.4238  620.884   87.996  760.728  153.409  552.311  107.425   92.909   10.539   80.392   8.5070 12.51691 13.54361 
1 1 1    5  -16    6 o   71.320   6.5787  424.268   73.994  548.646  128.481  362.541   90.512   78.719   10.494   64.656   9.0225 14.06277 13.83960 
1 1 1    5  -16    7 o   31.314   8.6855   86.185   44.900   86.616   64.751   85.786   62.315   31.812   10.746   31.595   10.543 0.2166862 15.05416 
1 1 1    5  -16    8 o   25.046   8.8045   49.214   43.603   64.268   62.299   34.759   61.047   28.735   10.472   25.152   10.056 3.582718 14.51883 
1 1 1    5  -16    9 o   42.891   11.001  169.156   75.622  170.184   77.576  149.500  339.072   42.938   11.207   47.011   21.234 -4.072929 24.01060 
1 1 1    5  -16   10 o   24.245   10.063   22.778   63.960   22.778   63.960   0.0000   0.0000   24.245   10.063  ?   ?  0.000000 10.06302 
1 1 1    5  -16   11 f   22.106   8.9154   24.238   48.435   39.452   65.724   6.1552   71.654   26.042   10.427   23.762   10.283 2.280237 14.64397 
1 1 1    5  -16   12 o   48.364   11.376  222.120   86.284   0.0000   0.0000  222.120   86.284  ?   ?    48.364   11.376 0.000000 11.37574 
1 1 1    5  -16   13 o   76.125   7.1144  498.185   85.382  467.767  113.626  537.638  129.405   71.058   10.328   75.489   11.077 -4.431404 15.14444 
1 1 1    5  -16   14 o   64.686   11.950  414.011  118.755   0.0000   0.0000  414.011  118.755  ?   ?    64.686   11.950 0.000000 11.95006 
1 1 1    5  -16   15 o   72.047   7.5111  459.342   85.046  438.257  111.544  488.618  131.436   67.081   10.791   68.970   12.404 -1.888451 16.44079 
1 1 1    5  -16   16 o   49.886   8.5680  234.983   65.718  234.371   93.056  235.592   92.824   45.767   12.427   45.947   12.385 -0.1804428 17.54488 
1 1 1    5  -15    0 o   25.381   8.5529   51.390   41.016   54.615   63.500   49.081   53.728   28.012   10.507   26.291   9.7029 1.720732 14.30151 
1 1 1    5  -15    1 o   17.455   7.4931  -0.1165   37.458  -4.6645   57.992   3.1391   49.066   21.088   9.1876   20.185   8.6182 0.9023838 12.59706 
1 1 1    5  -15    2 o   88.752   6.4269  649.184   90.365  743.913  156.259  601.585  110.765   92.455   10.800   84.502   8.3262 7.952721 13.63665 
1 1 1    5  -15    3 o   29.885   8.3480   76.953   41.325  100.448   62.547   58.752   55.051   34.010   10.487   27.722   9.8774 6.288336 14.40661 
1 1 1    5  -15    4 o  100.332   5.9942  825.977   95.487  849.686  142.355  806.584  128.747  100.037   9.0186   97.887   8.3251 2.149628 12.27365 
1 1 1    5  -15    5 o   41.846   7.5024  149.234   48.235  157.517   73.944  143.099   63.639   41.881   10.947   40.178   9.9763 1.703293 14.81083 
1 1 1    5  -15    6 o   33.420   10.355   97.276   60.894  313.714  332.168   89.749   61.943   55.228   22.929   32.376   10.497 22.85147 25.21713 
1 1 1    5  -15    7 o   26.460   8.7457   57.507   42.919   77.529   62.946   40.111   58.674   30.705   10.591   25.633   9.9773 5.071785 14.55025 
1 1 1    5  -15    8 o   32.699   8.6755   93.742   45.993  123.258   67.992   68.841   62.450   37.048   10.826   29.481   10.519 7.566769 15.09438 
1 1 1    5  -15    9 f   39.143   8.2708  133.588   50.020  118.053   68.181  151.695   73.609   36.249   10.904   40.795   11.042 -4.545475 15.51895 
1 1 1    5  -15   10 o   21.552   8.4425   26.422   42.215   14.547   57.383   40.431   62.326   22.561   9.4609   25.952   10.229 -3.391607 13.93375 
1 1 1    5  -15   11 o   76.178   6.7848  485.982   81.576  456.792  108.371  524.149  123.918   72.133   9.6620   76.815   10.380 -4.682175 14.18078 
1 1 1    5  -15   12 o   37.186   11.326  126.606   73.228  121.535   74.833  241.037  355.485   36.518   11.506   49.996   22.224 -13.47868 25.02586 
1 1 1    5  -15   13 o   86.066   6.9267  623.195   94.283  611.089  132.614  635.569  134.071   82.747   10.269   84.503   10.150 -1.756065 14.43844 
1 1 1    5  -15   14 o   45.924   8.2404  186.132   58.143  168.198   77.657  209.011   87.711   42.001   11.331   46.599   11.791 -4.597984 16.35294 
1 1 1    5  -15   15 o   60.054   7.4882  314.372   70.169  289.489   96.407  342.404  102.324   54.680   11.422   59.862   11.126 -5.181778 15.94548 
1 1 1    5  -15   16 o   49.534   8.8043  224.889   67.012  234.940   91.307  213.153   98.658   48.079   11.957   44.753   13.030 3.325962 17.68468 
1 1 1    5  -15   17 o   48.878   9.0509  225.846   67.963  247.460   93.841  202.003   98.562   48.118   12.208   42.217   13.189 5.900684 17.97178 
1 1 1    5  -15   18 o   33.448   10.487  118.764   62.246  212.422  100.749   60.943   79.161   41.385   13.384   26.855   11.175 14.53017 17.43571 
1 1 1    5  -14    0 o   22.387   7.9980   36.236   36.118   52.501   53.541   22.655   48.926   26.850   9.7200   22.394   8.9853 4.455694 13.23686 
1 1 1    5  -14    1 o   89.220   8.8239  669.630  123.925  703.571  137.857  526.705  282.891   91.025   9.6420   69.810   22.411 21.21495 24.39745 
1 1 1    5  -14    2 o   47.947   9.6041  199.280   70.888  211.982   73.391   22.510  273.781   49.471   9.6475   43.503   19.409 5.967709 21.67483 
1 1 1    5  -14    3 o   77.553   8.5827  506.080  104.388  505.162  112.198  511.991  284.769   77.138   9.3071   68.664   22.519 8.473442 24.36688 
1 1 1    5  -14    4 o   30.660   7.8919   80.712   38.822   55.922   55.822  103.933   54.027   27.519   9.9306   34.582   9.5020 -7.063738 13.74424 
1 1 1    5  -14    5 o   24.820   7.9701   50.280   35.776   64.930   52.798   37.844   48.647   28.498   9.7034   24.252   9.1744 4.246542 13.35383 
1 1 1    5  -14    6 o   50.722   6.1095  212.964   48.433  201.021   67.845  225.375   69.164   48.215   9.1569   51.271   8.7729 -3.055981 12.68121 
1 1 1    5  -14    7 o   82.833   6.0079  563.250   78.836  611.531  119.193  525.704  105.112   84.914   8.9345   78.905   8.4852 6.009026 12.32167 
1 1 1    5  -14    8 o   48.792   9.8778  208.920   74.236  289.245  298.969  203.642   76.636   54.445   22.082   47.978   10.321 6.466564 24.37500 
1 1 1    5  -14    9 o   56.967   6.5727  270.168   58.626  249.466   78.313  296.561   88.423   53.523   9.5223   58.298   9.8608 -4.775242 13.70801 
1 1 1    5  -14   10 o   35.942   8.2638  112.475   46.385  133.241   66.688   93.013   64.559   38.554   10.542   32.871   10.719 5.683270 15.03451 
1 1 1    5  -14   11 o   99.679   10.685  875.183  167.239   0.0000   0.0000  875.183  167.239  ?   ?    99.679   10.685 0.000000 10.68539 
1 1 1    5  -14   12 o   45.421   7.7137  177.269   53.886  206.325   77.443  149.999   75.026   47.819   10.446   40.443   11.231 7.376762 15.33776 
1 1 1    5  -14   13 o   83.843   7.1936  591.335   95.270  636.615  137.328  549.326  132.277   84.749   10.376   78.277   10.889 6.471390 15.04128 
1 1 1    5  -14   14 o   37.293   11.368  127.573   73.743  129.827   75.428   78.798  350.861   37.580   11.505   45.015   20.805 -7.435204 23.77400 
1 1 1    5  -14   15 o   61.604   7.1969  323.065   69.383  305.178   92.927  345.597  104.301   57.941   10.439   61.286   11.078 -3.344952 15.22129 
1 1 1    5  -14   16 o   56.136   7.8749  275.883   68.571  330.298   99.968  227.531   94.234   59.205   10.991   47.958   12.269 11.24671 16.47209 
1 1 1    5  -14   17 o   72.755   7.6735  464.470   87.704  416.958  112.117  539.387  140.787   65.866   11.064   73.466   12.460 -7.599800 16.66318 
1 1 1    5  -14   18 o   60.920   8.2692  337.678   78.274  400.130  114.459  282.811  107.283   62.563   11.905   50.932   13.124 11.63106 17.71919 
1 1 1    5  -14   19 f   30.639   10.500   97.559   61.828   62.881   90.006  128.545   85.079   27.657   11.736   33.618   12.240 -5.960777 16.95766 
1 1 1    5  -13    0 o   25.581   7.8599   53.876   35.168   56.271   51.649   51.805   48.020   27.349   9.5842   26.331   9.2407 1.017242 13.31342 
1 1 1    5  -13    1 o  122.059   6.4523  1213.90  125.173  1368.36  207.236  1125.19  157.059  127.602   10.269  116.593   8.5041 11.00863 13.33325 
1 1 1    5  -13    2 o   18.793   7.3664   17.643   32.156 -13.7884   48.502   42.291   42.952   18.627   8.2478   24.331   8.7188 -5.703615 12.00181 
1 1 1    5  -13    3 o   72.800   5.5768  431.138   64.264  494.119  104.535  392.874   81.479   76.955   8.6674   68.912   7.5356 8.042686 11.48518 
1 1 1    5  -13    4 o   53.305   5.6591  232.524   47.379  249.372   70.642  218.749   63.877   54.439   8.4064   51.005   8.1242 3.433281 11.69057 
1 1 1    5  -13    5 o  143.401   6.1833  1671.27  141.431  1750.79  215.503  1611.11  187.445  144.757   9.3841  139.432   8.4685 5.325653 12.64030 
1 1 1    5  -13    6 o   84.652   8.2878  597.191  110.468  607.268  124.294  559.304  241.006   84.891   9.3336   74.891   19.854 10.00068 21.93855 
1 1 1    5  -13    7 o  116.739   7.3018  1123.38  135.277  1064.53  145.403  1502.32  368.967  113.202   8.1065  124.347   19.223 -11.14451 20.86258 
1 1 1    5  -13    8 o  131.561   6.8799  1423.29  143.868  1379.05  199.434  1471.30  207.738  127.478   9.8857  131.627   9.9687 -4.149147 14.03934 
1 1 1    5  -13    9 o  108.687   6.5349  971.255  112.761  877.977  148.580  1097.96  173.165  101.797   9.2518  113.634   9.6452 -11.83638 13.36506 
1 1 1    5  -13   10 o   36.945   10.219  120.412   62.244   0.0000   0.0000  120.412   62.244  ?   ?    36.945   10.219 0.000000 10.21871 
1 1 1    5  -13   11 o   49.434   6.7463  204.608   51.805  158.768   67.247  271.524   81.249   42.305   10.105   55.949   9.4406 -13.64340 13.82856 
1 1 1    5  -13   12 o   71.504   6.4788  424.222   73.089  413.056  101.971  436.020  104.814   69.058   9.5097   70.986   9.4951 -1.927574 13.43841 
1 1 1    5  -13   13 o   17.403   7.6482  -7.1380   40.968 -12.3649   56.013  -1.1257   60.075   19.943   8.8454   21.606   9.3825 -1.662952 12.89472 
1 1 1    5  -13   14 o   97.418   6.9861  793.853  107.831  785.708  151.777  802.153  153.226   94.471   10.236   95.477   10.220 -1.005585 14.46505 
1 1 1    5  -13   15 o  119.850   13.564  1351.06  254.722  1881.15  359.019  813.755  361.456  136.197   16.889   75.847   25.391 60.35033 30.49479 
1 1 1    5  -13   16 o   33.018   9.6238   97.738   53.792  109.828   73.160   83.511   79.365   34.859   11.413   31.969   11.794 2.889616 16.41223 
1 1 1    5  -13   17 f   19.858   8.5815   3.0078   49.767   27.827   64.646 -33.1014   77.975   24.451   10.130   21.689   9.9451 2.762110 14.19598 
1 1 1    5  -13   18 o   36.287   10.324  126.198   62.600  137.469   83.055  111.373   95.255   37.066   12.162   34.249   12.864 2.816895 17.70278 
1 1 1    5  -13   19 o   24.148   9.7866   38.421   58.674   43.427   76.316   31.184   91.755   26.239   10.950   26.591   11.571 -0.3523617 15.93099 
1 1 1    5  -13   20 o   29.861   10.571   91.595   62.957  114.462   97.223   75.083   82.617   32.089   12.736   28.392   11.573 3.697626 17.20845 
1 1 1    5  -12    0 o   74.427   6.1072  450.018   71.862  482.207  109.384  425.575   95.318   76.217   9.1825   71.748   8.4939 4.468956 12.50860 
1 1 1    5  -12    1 o   64.774   6.0625  341.371   61.907  390.742  100.490  311.172   78.591   68.439   9.4583   61.291   8.2487 7.148907 12.54989 
1 1 1    5  -12    2 o   57.201   5.6062  265.990   50.492  316.424   79.432  231.794   65.406   61.812   8.2635   52.815   8.0159 8.996544 11.51265 
1 1 1    5  -12    3 o   67.143   5.5318  365.488   58.715  409.035   91.764  335.301   76.402   70.369   8.3378   63.806   7.6603 6.563538 11.32252 
1 1 1    5  -12    4 o   31.449   7.2760   83.416   35.773  106.596   54.337   65.683   47.525   35.409   9.4463   28.584   9.1868 6.824842 13.17687 
1 1 1    5  -12    5 o   64.809   9.1971  351.299   92.404   0.0000   0.0000  351.299   92.404  ?   ?    64.809   9.1971 0.000000 9.197078 
1 1 1    5  -12    6 o  156.003   8.5140  2000.89  211.050  2082.63  269.224  1870.58  339.932  157.772   10.763  146.541   14.744 11.23131 18.25393 
1 1 1    5  -12    7 o   45.932   6.2361  173.991   44.506  180.250   61.926  167.303   64.008   46.101   8.7416   44.212   9.3679 1.888706 12.81299 
1 1 1    5  -12    8 o   72.351   7.6570  433.407   87.020  408.422   93.747  588.977  233.926   69.883   8.5914   78.224   18.949 -8.341599 20.80558 
1 1 1    5  -12    9 o   69.309   8.7094  403.844   94.156   0.0000   0.0000  403.844   94.156  ?   ?    69.309   8.7094 0.000000 8.709425 
1 1 1    5  -12   10 o   45.069   6.8585  169.883   47.747  196.326   69.468  146.205   65.737   47.645   9.4746   40.837   10.139 6.807972 13.87684 
1 1 1    5  -12   11 o   90.257   6.2227  668.737   89.036  589.139  115.266  786.487  140.195   83.514   8.7849   96.333   9.2373 -12.81968 12.74763 
1 1 1    5  -12   12 o   20.854   8.1448   23.761   39.202   16.234   53.737   32.323   57.315   22.367   9.2488   24.679   9.7835 -2.312155 13.46317 
1 1 1    5  -12   13 o   54.082   6.7642  244.468   57.073  276.644   84.572  217.560   77.339   56.293   9.7734   49.637   10.112 6.656933 14.06310 
1 1 1    5  -12   14 o   22.966   8.6656   34.900   43.330   28.502   58.117   42.908   65.017   24.218   9.7662   26.658   10.467 -2.440430 14.31548 
1 1 1    5  -12   15 o  134.364   8.3035  1532.46  177.083  1590.93  271.696  1489.29  233.490  131.161   13.165  129.007   11.467 2.154160 17.45841 
1 1 1    5  -12   16 o   59.449   10.459  316.654   95.554  344.687   99.054 -59.1497  362.669   62.141   10.358   42.457   20.106 19.68436 22.61756 
1 1 1    5  -12   17 o   82.575   7.2762  576.187   94.854  583.692  130.695  567.833  137.883   80.875   10.370   79.043   11.254 1.832664 15.30380 
1 1 1    5  -12   18 o   39.013   9.7032  140.514   60.129  110.804   77.745  184.742   94.856   34.505   11.775   43.024   12.843 -8.519379 17.42396 
1 1 1    5  -12   19 o   82.184   7.7647  591.793  100.578  546.378  127.473  666.694  163.705   75.900   10.837   81.158   13.092 -5.257736 16.99542 
1 1 1    5  -12   20 o   23.214   9.7944   26.233   62.112   34.290   82.331   15.590   94.624   25.890   11.111   25.688   11.440 0.2017517 15.94770 
1 1 1    5  -11    0 o  154.618   6.4700  1923.42  159.562  2227.43  282.831  1781.49  193.253  164.771   10.822  148.193   8.2079 16.57838 13.58240 
1 1 1    5  -11    2 o   53.346   5.6228  230.907   47.122  255.250   72.926  213.458   61.744   55.553   8.5005   50.840   7.8683 4.713417 11.58309 
1 1 1    5  -11    3 o  148.529   9.5761  1800.49  225.656  1595.81  278.701  2190.07  384.497  138.566   12.753  161.251   15.126 -22.68472 19.78496 
1 1 1    5  -11    4 o   92.158   5.7989  685.050   84.806  727.161  118.610  641.005  121.302   94.505   7.9423   88.503   8.7056 6.002472 11.78422 
1 1 1    5  -11    5 o   97.821   7.0178  776.078  108.768  835.076  130.926  644.663  195.402  101.194   8.1816   86.661   14.659 14.53271 16.78781 
1 1 1    5  -11    6 o   29.349   7.6280   72.348   36.037   72.910   50.351   71.758   51.598   30.004   9.4357   29.906   9.5683 0.9792519E-01 13.43817 
1 1 1    5  -11    7 o  166.439   6.8200  2240.79  181.054  2122.02  232.106  2425.38  289.355  160.858   9.0835  171.138   10.653 -10.27974 13.99998 
1 1 1    5  -11    8 o   76.317   8.3343  480.952   99.802   0.0000   0.0000  480.952   99.802  ?   ?    76.317   8.3343 0.000000 8.334300 
1 1 1    5  -11    9 o   58.901   9.1347  291.935   83.039  365.011   91.676 -41.9966  195.974   66.063   8.9290   36.525   16.350 29.53800 18.62888 
1 1 1    5  -11   10 o   97.412   6.9445  777.410  107.193  940.574  184.289  693.981  131.778  105.100   11.164   91.097   9.1951 14.00340 14.46341 
1 1 1    5  -11   11 o  105.096   7.1858  909.121  119.734  1083.65  206.898  821.236  146.818  112.010   11.756   98.759   9.4352 13.25082 15.07403 
1 1 1    5  -11   12 o   48.716   6.6576  197.623   50.378  187.383   69.093  209.246   73.611   46.423   9.6461   49.083   9.7462 -2.659962 13.71262 
1 1 1    5  -11   13 o   36.937   8.2280  117.795   47.233   94.301   63.821  146.248   70.235   33.235   10.642   40.563   10.701 -7.328709 15.09197 
1 1 1    5  -11   14 o   28.309   8.7361   67.873   43.392   70.328   60.220   65.223   62.580   29.677   10.352   29.193   10.517 0.4843616 14.75730 
1 1 1    5  -11   15 o   76.460   6.8437  487.056   82.580  547.679  125.720  441.049  109.521   79.165   10.193   71.101   9.9281 8.063835 14.22918 
1 1 1    5  -11   16 o   29.161   9.3556   72.606   49.304   58.142   64.489   92.953   76.488   28.252   10.590   33.205   11.662 -4.952644 15.75248 
1 1 1    5  -11   17 f   78.274   10.530  544.275  128.128  599.789  136.280  121.453  376.107   82.116   10.656   47.488   21.799 34.62859 24.26436 
1 1 1    5  -11   18 o   67.537   7.5124  388.263   79.554  436.875  115.438  344.293  109.788   69.541   10.754   60.938   11.721 8.603279 15.90722 
1 1 1    5  -11   19 o   32.570   13.006   83.164  101.964   0.0000   0.0000   83.164  101.964  ?   ?    32.570   13.006 0.000000 13.00564 
1 1 1    5  -11   20 o   67.674   8.5936  411.718   90.669  444.761  122.894  372.246  134.318   67.129   11.914   58.437   14.484 8.692097 18.75407 
1 1 1    5  -11   21 o   32.711   11.575  111.480   75.481  132.184   96.323   78.538  121.500   34.592   12.947   30.852   13.370 3.739397 18.61152 
1 1 1    5  -10    0 o  226.180   9.6791  4135.65  349.186  5055.69  845.434  3946.42  383.418  242.495   22.101  220.546   10.899 21.94881 24.64220 
1 1 1    5  -10    1 o  181.090   10.522  2665.40  302.597   0.0000   0.0000  2665.40  302.597  ?   ?   181.090   10.522 0.000000 10.52151 
1 1 1    5  -10    2 o  254.279   9.5252  5224.13  386.325  5332.10  572.982  5134.13  523.111  254.545   14.169  250.299   13.149 4.245926 19.33006 
1 1 1    5  -10    3 o   59.812   5.1866  288.578   48.991  304.609   72.510  275.114   66.453   61.081   7.6076   58.052   7.3409 3.028976 10.57183 
1 1 1    5  -10    4 o  117.262   5.6277  1102.02  105.257  1245.72  172.819  1017.27  132.712  123.934   8.7997  112.214   7.4572 11.71925 11.53450 
1 1 1    5  -10    5 o  105.836   8.4977  909.695  142.241  746.687  196.235  1090.16  206.474   94.505   13.393  115.148   11.391 -20.64375 17.58237 
1 1 1    5  -10    6 o  230.510   9.7659  4311.84  359.063  4169.18  410.889  4772.78  738.567  225.669   11.453  235.607   19.838 -9.938354 22.90649 
1 1 1    5  -10    7 o  138.343   6.6794  1540.54  147.387  1354.36  186.825  1847.38  239.841  128.889   9.1471  150.304   10.062 -21.41447 13.59859 
1 1 1    5  -10    8 o  145.594   6.9032  1710.46  160.309  1498.25  195.306  2148.64  280.649  135.398   9.0963  161.416   10.966 -26.01768 14.24738 
1 1 1    5  -10    9 o  152.518   7.5347  1886.58  183.295  1804.73  276.563  1950.69  244.775  146.936   11.903  153.805   10.033 -6.868866 15.56696 
1 1 1    5  -10   10 o   20.091   7.6613   23.214   34.094   6.9946   46.630   41.845   49.977   20.373   8.5353   25.252   9.3504 -4.878651 12.66022 
1 1 1    5  -10   11 o  139.094   7.8621  1588.13  173.713  2014.47  362.238  1460.81  197.961  151.104   15.238  132.562   9.4239 18.54153 17.91649 
1 1 1    5  -10   12 o  100.886   6.6216  833.062  105.960  829.201  154.702  836.474  145.426   99.103   9.9201   99.907   9.2304 -0.8034897 13.55020 
1 1 1    5  -10   13 o   50.032   6.8092  208.473   52.927  257.459   80.451  171.093   70.278   54.691   9.5711   44.190   10.180 10.50103 13.97298 
1 1 1    5  -10   14 o   20.296   8.2067   16.893   41.158   34.631   55.681  -4.4736   61.110   24.762   9.6970   21.683   9.4394 3.079607 13.53274 
1 1 1    5  -10   15 o   74.803   6.7936  464.204   80.172  510.609  119.156  425.819  108.371   76.864   9.9528   70.094   9.9745 6.769257 14.09074 
1 1 1    5  -10   16 o   17.657   7.8279 -11.2183   43.819 -16.2832   57.654  -4.2907   67.427   19.971   8.9088   22.600   9.8750 -2.629196 13.29976 
1 1 1    5  -10   17 o   50.332   8.2137  218.329   63.665  213.397   84.120  224.941   97.407   48.374   11.133   49.027   12.437 -0.6528549 16.69217 
1 1 1    5  -10   18 f   24.308   9.6230   33.490   55.379   7.3986   70.557   75.352   89.373   23.889   10.271   32.067   12.361 -8.177858 16.07073 
1 1 1    5  -10   19 o   70.720   7.7613  428.424   86.108  385.741  107.961  503.048  142.750   65.082   10.777   72.790   12.761 -7.707588 16.70270 
1 1 1    5  -10   20 o   32.498   13.216   81.107  107.414   0.0000   0.0000   81.107  107.414  ?   ?    32.498   13.216 0.000000 13.21575 
1 1 1    5  -10   21 f   46.625   10.642  211.970   77.402  203.805   99.807  224.291  122.602   43.484   13.218   44.100   14.788 -0.6156273 19.83415 
1 1 1    5  -10   22 o   27.470   11.264   63.656   78.855   98.203  102.702   14.040  123.081   31.165   12.826   27.034   12.432 4.130203 17.86266 
1 1 1    5   -9    0 o  165.149   6.4819  2185.00  170.744  2341.44  270.836  2081.81  219.962  170.140   10.024  160.700   8.6129 9.439682 13.21624 
1 1 1    5   -9    2 o   82.316   6.1365  545.559   79.991  573.895   93.946  470.856  152.536   84.314   7.0504   75.088   13.219 9.226593 14.98153 
1 1 1    5   -9    3 o  266.083   14.162  5787.69  598.885  5538.57  763.951  6184.86  964.625  257.959   18.694  270.121   22.596 -12.16254 29.32697 
1 1 1    5   -9    4 o  222.634   11.964  4029.92  423.302  4029.92  423.302   0.0000   0.0000  222.634   11.964  ?   ?  0.000000 11.96429 
1 1 1    5   -9    5 o  144.112   5.8791  1663.42  135.139  1562.51  170.798  1832.36  220.986  139.248   7.7203  150.504   9.2503 -11.25638 12.04870 
1 1 1    5   -9    6 o  146.512   7.1981  1724.11  168.213  1907.97  322.241  1655.24  197.215  152.262   13.405  143.072   8.6832 9.189133 15.97179 
1 1 1    5   -9    7 o  149.782   12.439  1843.75  294.497   0.0000   0.0000  1843.75  294.497  ?   ?   149.782   12.439 0.000000 12.43949 
1 1 1    5   -9    8 o  123.715   6.4936  1233.07  127.688  1189.33  197.848  1264.29  167.163  120.548   10.391  124.845   8.4443 -4.297928 13.38973 
1 1 1    5   -9    9 o   98.971   6.5617  791.724  102.997  894.236  173.163  735.602  128.125  104.160   10.569   94.935   8.5532 9.225136 13.59649 
1 1 1    5   -9   10 o  124.138   7.6822  1252.89  151.362  1838.06  349.259  1117.56  167.954  146.756   15.138  116.766   9.0896 29.98966 17.65726 
1 1 1    5   -9   11 o  124.212   6.5990  1251.69  130.271  1169.01  188.739  1326.91  180.031  118.699   10.064  127.015   8.9434 -8.315979 13.46336 
1 1 1    5   -9   12 o   75.065   5.9134  458.496   70.227  474.677  107.095  446.288   93.019   75.398   9.0883   73.427   8.0759 1.971413 12.15801 
1 1 1    5   -9   13 o   64.111   6.4517  337.739   65.078  366.718   95.053  312.170   89.285   65.840   9.3110   60.564   9.5598 5.275471 13.34488 
1 1 1    5   -9   14 o  114.154   11.149  1122.67  200.398   0.0000   0.0000  1122.67  200.398  ?   ?   114.154   11.149 0.000000 11.14850 
1 1 1    5   -9   15 o  151.939   9.1907  1948.48  221.684  1984.39  321.944  1916.10  305.704  148.431   13.755  146.462   13.229 1.969498 19.08391 
1 1 1    5   -9   16 o   35.587   9.3159  111.121   53.498  122.917   70.816   95.439   81.650   37.222   11.094   34.118   12.043 3.103817 16.37397 
1 1 1    5   -9   17 o   83.038   7.0690  575.511   92.736  584.099  128.624  566.214  133.827   81.863   10.063   80.127   10.742 1.735352 14.71864 
1 1 1    5   -9   18 o  106.933   11.182  1017.80  187.903  1017.80  187.903   0.0000   0.0000  106.933   11.182  ?   ?  0.000000 11.18223 
1 1 1    5   -9   19 o  115.911   8.1426  1141.65  149.585  1199.90  221.233  1092.59  203.029  114.519   12.305  109.830   11.773 4.688286 17.02976 
1 1 1    5   -9   20 o   48.467   13.967  239.899  113.883   0.0000   0.0000  239.899  113.883  ?   ?    48.467   13.967 0.000000 13.96745 
1 1 1    5   -9   21 o   77.067   8.2774  525.703  100.156  488.822  127.457  585.237  161.938   71.072   11.647   75.019   14.050 -3.946800 18.24956 
1 1 1    5   -9   22 o   28.057   11.211   66.303   75.811   78.961   96.909   46.338  121.706   30.172   12.443   29.279   13.010 0.8938961 18.00244 
1 1 1    5   -8    0 o  182.178   6.7136  2656.80  195.083  2927.99  332.549  2514.51  240.886  190.342   11.000  177.029   8.5310 13.31335 13.92075 
1 1 1    5   -8    2 o  150.174   6.1150  1804.22  146.472  2110.89  260.848  1662.99  177.014  161.679   10.167  143.835   7.7442 17.84369 12.78033 
1 1 1    5   -8    3 o  157.591   7.4194  1990.06  186.496  2128.48  251.233  1820.18  278.334  162.417   9.7430  149.737   11.748 12.67976 15.26252 
1 1 1    5   -8    4 f  145.725   6.7748  1700.69  157.469  1622.05  174.901  2037.23  361.831  142.017   7.7505  157.679   14.551 -15.66171 16.48640 
1 1 1    5   -8    5 o  212.827   9.3315  3643.34  316.770  3537.11  512.864  3708.87  402.782  207.579   15.604  213.861   11.854 -6.281372 19.59627 
1 1 1    5   -8    6 f  158.669   9.4284  2033.97  237.542   0.0000   0.0000  2033.97  237.542  ?   ?   158.669   9.4284 0.000000 9.428375 
1 1 1    5   -8    7 o   88.350   6.0160  628.081   84.272  745.874  150.012  573.766  101.865   95.637   9.9811   84.182   7.6707 11.45520 12.58817 
1 1 1    5   -8    8 o  201.730   15.957  3378.59  509.233   0.0000   0.0000  3378.59  509.233  ?   ?   201.730   15.957 0.000000 15.95650 
1 1 1    5   -8    9 o   79.616   5.8484  511.039   73.749  525.242  113.008  500.503   97.332   80.144   8.9957   78.440   7.8863 1.704231 11.96319 
1 1 1    5   -8   10 o  272.176   14.737  6178.73  637.394  6366.96  955.758  6027.96  855.393  268.667   22.511  263.515   20.513 5.152069 30.45512 
1 1 1    5   -8   11 o   58.020   6.4353  274.545   58.552  304.284   86.214  249.085   79.771   60.465   9.2321   54.515   9.5205 5.949677 13.26167 
1 1 1    5   -8   12 o   52.690   9.3653  234.046   75.823  234.046   75.823   0.0000   0.0000   52.690   9.3653  ?   ?  0.000000 9.365270 
1 1 1    5   -8   13 o  126.188   7.8482  1306.94  157.181  1405.58  246.030  1238.92  204.312  128.414   12.157  121.412   10.658 7.001534 16.16714 
1 1 1    5   -8   14 o  133.596   8.2523  1477.87  174.986  1526.70  258.350  1436.47  237.853  132.858   12.332  129.383   11.651 3.474899 16.96518 
1 1 1    5   -8   15 o  168.552   15.187  2590.03  403.921   0.0000   0.0000  2590.03  403.921  ?   ?   168.552   15.187 0.000000 15.18748 
1 1 1    5   -8   16 o  199.662   11.641  3472.89  369.110  4031.38  669.499  3229.01  442.423  195.981   21.786  187.541   14.913 8.440369 26.40168 
1 1 1    5   -8   17 o   27.716   9.5246   61.532   50.888   85.684   68.127   31.046   76.540   32.141   11.022   26.982   11.085 5.159605 15.63185 
1 1 1    5   -8   18 o   35.389   9.8023  111.297   57.231  123.567   76.568   95.765   86.149   37.103   11.630   34.135   12.334 2.967762 16.95258 
1 1 1    5   -8   19 o   99.247   7.8562  831.603  123.348  1131.61  230.298  710.918  146.065  110.516   13.334   89.906   10.376 20.60925 16.89568 
1 1 1    5   -8   20 o   41.044   10.187  153.773   66.379  176.408   87.349  122.836  102.120   43.107   12.171   37.040   13.422 6.066902 18.11800 
1 1 1    5   -8   21 o   27.999   10.728   60.285   67.054   51.695   85.520   73.994  108.036   28.670   11.741   32.112   13.178 -3.441570 17.64963 
1 1 1    5   -8   22 o   45.594   11.272  207.666   81.508  256.808  107.444  141.045  125.100   48.767   13.400   36.684   14.482 12.08263 19.73043 
1 1 1    5   -7    0 o  184.161   8.1111  2718.03  238.256  2757.21  302.714  2654.26  386.237  184.927   10.304  180.729   13.496 4.198471 16.97965 
1 1 1    5   -7    1 o  138.033   5.6397  1523.13  124.168  1485.82  169.256  1566.61  182.716  135.959   7.8382  139.561   8.2447 -3.602310 11.37596 
1 1 1    5   -7    2 f  141.521   5.8731  1601.43  132.574  1660.55  198.949  1554.21  177.803  143.626   8.7258  139.032   8.0523 4.594025 11.87346 
1 1 1    5   -7    3 o  100.034   6.5558  804.050  104.023  745.630  132.176  899.114  168.610   96.028   8.7248  105.291   10.166 -9.262741 13.39680 
1 1 1    5   -7    4 o  190.437   8.4433  2908.25  256.467  2954.23  451.425  2886.33  311.647  190.255   14.998  189.178   10.368 1.077240 18.23224 
1 1 1    5   -7    5 o  144.107   6.7451  1662.24  155.038  1487.68  208.487  1878.18  231.887  135.729   9.6941  152.605   9.5752 -16.87613 13.62568 
1 1 1    5   -7    6 o  396.460   20.915 13046.49  1317.92 13641.17  2034.96 12616.86  1729.67  394.645   32.621  383.544   28.477 11.10046 43.30169 
1 1 1    5   -7    7 o  240.120   9.7468  4641.33  373.301  6610.84  1154.40  4411.33  394.497  277.543   26.395  233.903   10.574 43.64059 28.43402 
1 1 1    5   -7    8 o  295.976   15.706  7199.81  738.817  7205.10  1045.50  7194.54  1044.19  291.488   22.666  291.283   22.653 0.2054138 32.04508 
1 1 1    5   -7    9 o  216.046   16.993  3885.86  580.856   0.0000   0.0000  3885.86  580.856  ?   ?   216.046   16.993 0.000000 16.99320 
1 1 1    5   -7   10 o  355.401   19.079 10684.07  1077.58 11673.85  1806.52 10137.39  1342.58  353.310   32.418  339.362   24.979 13.94839 40.92548 
1 1 1    5   -7   11 o  212.464   11.642  3707.79  393.020  3914.32  613.367  3563.94  511.915  213.991   18.141  205.862   15.709 8.129715 23.99736 
1 1 1    5   -7   12 o   39.837   7.8464  132.949   48.083  147.061   67.263  118.202   68.761   41.562   10.218   37.487   10.868 4.074730 14.91711 
1 1 1    5   -7   13 o   53.047   9.4560  237.704   77.074  237.704   77.074   0.0000   0.0000   53.047   9.4560  ?   ?  0.000000 9.456009 
1 1 1    5   -7   14 o   73.241   6.5330  439.125   75.517  500.447  115.712  393.626   99.670   77.133   9.6139   68.373   9.3870 8.759697 13.43663 
1 1 1    5   -7   15 o   26.627   9.0592   55.502   46.020   26.567   60.486   95.277   70.916   24.676   9.9590   33.918   11.243 -9.241886 15.01983 
1 1 1    5   -7   16 o   60.602   7.0404  305.530   66.786  366.149  101.652  259.491   88.589   65.103   10.118   54.406   10.590 10.69661 14.64605 
1 1 1    5   -7   17 f   52.787   8.1318  236.828   66.268  314.852   97.751  170.474   90.145   59.865   10.626   43.327   12.410 16.53846 16.33756 
1 1 1    5   -7   18 o   80.231   7.1721  537.397   90.814  600.439  135.790  486.383  122.150   82.823   10.516   74.397   10.593 8.426018 14.92623 
1 1 1    5   -7   19 o   29.972   11.452   63.491   76.271   63.491   76.271   0.0000   0.0000   29.972   11.452  ?   ?  0.000000 11.45181 
1 1 1    5   -7   20 o   58.221   9.6165  298.712   86.184  660.028  161.835  155.678  101.824   84.782   12.329   40.805   13.470 43.97774 18.26017 
1 1 1    5   -7   21 o   54.114   14.346  302.008  125.838   0.0000   0.0000  302.008  125.838  ?   ?    54.114   14.346 0.000000 14.34646 
1 1 1    5   -7   22 f   39.758   11.446  156.312   76.513  188.846  102.138  114.706  115.502   42.311   13.454   35.118   13.899 7.192413 19.34412 
1 1 1    5   -7   23 o  103.139   9.4301  1010.82  153.418  1347.05  277.320  862.531  184.167  101.100   17.850   88.480   13.475 12.61966 22.36540 
1 1 1    5   -6    0 o  173.311   6.5849  2404.25  182.031  2542.10  286.214  2310.62  235.886  177.482   10.153  169.443   8.7579 8.039108 13.40799 
1 1 1    5   -6    1 o  250.013   9.0885  5020.13  362.429  5237.17  554.497  4858.25  478.880  253.865   13.745  245.250   12.242 8.614639 18.40643 
1 1 1    5   -6    3 o   64.108   4.8550  330.260   49.275  302.983   73.921  352.073   66.104   61.002   7.7740   66.033   6.3547 -5.030441 10.04077 
1 1 1    5   -6    4 o  144.213   6.7765  1664.51  155.875  1554.34  235.356  1750.58  208.042  138.586   10.731  147.444   8.8877 -8.858109 13.93359 
1 1 1    5   -6    5 o  209.190   11.306  3533.53  375.853   0.0000   0.0000  3533.53  375.853  ?   ?   209.190   11.306 0.000000 11.30645 
1 1 1    5   -6    6 o  286.392   15.019  6672.36  683.701  7155.52  1105.00  6372.65  870.291  292.311   23.909  277.880   19.764 14.43051 31.02069 
1 1 1    5   -6    7 o   49.302   6.3561  197.693   48.819  282.579   80.908  149.094   61.219   58.677   8.9262   42.269   9.3301 16.40839 12.91228 
1 1 1    5   -6    8 o   67.744   5.9951  370.102   64.110  405.089   97.685  343.631   84.969   70.460   8.8899   64.892   8.4068 5.567238 12.23535 
1 1 1    5   -6    9 o  103.601   6.8569  864.207  112.667  973.092  183.772  798.634  142.613  109.263   10.681   99.203   9.1149 10.06042 14.04191 
1 1 1    5   -6   10 o  159.219   9.0506  2050.38  228.898  2267.29  379.823  1926.67  286.835  165.700   14.518  153.572   11.800 12.12764 18.70838 
1 1 1    5   -6   11 o  190.606   10.480  2958.79  317.380  3358.26  555.137  2764.82  386.835  199.449   17.632  183.057   13.340 16.39212 22.10998 
1 1 1    5   -6   12 o   46.566   7.3096  179.021   52.503  176.408   73.303  181.774   75.235   45.632   10.314   46.311   10.435 -0.6791039 14.67215 
1 1 1    5   -6   13 o  153.052   13.010  1973.82  314.598  1973.82  314.598   0.0000   0.0000  153.052   13.010  ?   ?  0.000000 13.01034 
1 1 1    5   -6   14 o   67.568   6.4790  373.214   68.970  436.143  107.019  328.510   90.200   72.139   9.5344   62.525   9.3301 9.614346 13.34001 
1 1 1    5   -6   15 o   63.682   6.8358  334.307   68.348  405.170  104.516  281.359   90.343   69.108   9.7528   57.191   10.282 11.91751 14.17153 
1 1 1    5   -6   16 o   81.426   6.9756  547.282   89.722  692.708  153.027  471.100  110.757   89.627   10.931   74.407   9.5529 15.21934 14.51697 
1 1 1    5   -6   17 o   42.871   8.6870  158.558   57.367  182.424   78.668  131.453   83.838   45.259   11.004   38.648   12.179 6.611370 16.41384 
1 1 1    5   -6   18 o  120.031   8.0978  1208.61  154.127  1492.56  280.084  1085.28  184.589  127.545   13.998  111.896   10.464 15.64932 17.47653 
1 1 1    5   -6   19 o   27.610   11.054   42.143   73.864   42.143   73.864   0.0000   0.0000   27.610   11.054  ?   ?  0.000000 11.05378 
1 1 1    5   -6   20 f   25.387   10.069   36.428   60.731   48.874   82.304   21.551   89.981   29.063   11.657   27.611   11.727 1.452356 16.53457 
1 1 1    5   -6   21 o   45.157   13.945  204.374  110.537   0.0000   0.0000  204.374  110.537  ?   ?    45.157   13.945 0.000000 13.94466 
1 1 1    5   -6   22 o  119.672   9.0006  1275.81  170.544  1574.67  301.850  1135.68  206.697  120.370   16.127  108.395   12.165 11.97540 20.20119 
1 1 1    5   -6   23 o   46.018   11.960  223.251   88.588  207.300  116.338  245.265  136.669   41.662   14.396   43.804   15.568 -2.141964 21.20408 
1 1 1    5   -5    0 o  116.491   5.0114  1085.18   93.114  1054.61  126.762  1121.00  137.227  114.484   6.9751  117.993   7.3277 -3.508614 10.11671 
1 1 1    5   -5    1 o  248.740   19.225  5158.93  756.833  5158.93  756.833   0.0000   0.0000  248.740   19.225  ?   ?  0.000000 19.22528 
1 1 1    5   -5    2 o  209.146   8.9231  3517.71  297.668  3163.16  388.409  4022.33  463.377  197.192   12.412  222.205   13.132 -25.01305 18.07010 
1 1 1    5   -5    3 o  111.145   9.9136  1002.36  173.902   0.0000   0.0000  1002.36  173.902  ?   ?   111.145   9.9136 0.000000 9.913587 
1 1 1    5   -5    4 o  308.563   23.705  8014.79  1157.75   0.0000   0.0000  8014.79  1157.75  ?   ?   308.563   23.705 0.000000 23.70485 
1 1 1    5   -5    5 o  113.648   7.0808  1038.19  127.716  1226.73  225.118  948.703  155.091  122.822   11.630  108.338   9.0583 14.48479 14.74119 
1 1 1    5   -5    6 o  202.243   10.886  3300.25  349.859  3659.86  592.636  3107.88  433.448  211.044   17.771  195.499   13.993 15.54445 22.61868 
1 1 1    5   -5    7 o  111.594   10.108  1008.86  177.961  1008.86  177.961   0.0000   0.0000  111.594   10.108  ?   ?  0.000000 10.10780 
1 1 1    5   -5    8 o   42.619   6.6836  148.869   43.939  216.812   71.807  108.203   55.554   51.210   9.1258   36.057   9.5195 15.15338 13.18713 
1 1 1    5   -5    9 o  254.867   13.496  5286.23  546.663  5762.95  906.115  5013.41  685.462  261.986   21.884  246.486   17.550 15.49968 28.05202 
1 1 1    5   -5   10 o  226.729   17.698  4272.01  634.963   0.0000   0.0000  4272.01  634.963  ?   ?   226.729   17.698 0.000000 17.69821 
1 1 1    5   -5   11 o  162.084   9.1670  2127.37  236.019  2480.29  424.025  1968.95  284.097  172.700   15.560  155.215   11.558 17.48503 19.38350 
1 1 1    5   -5   12 o  137.231   8.2155  1526.05  178.999  1742.95  306.436  1413.71  220.535  144.864   13.414  131.364   10.616 13.49977 17.10684 
1 1 1    5   -5   13 o   73.149   6.5111  434.682   75.173  513.942  119.469  382.733   96.721   78.775   9.7140   67.976   9.1534 10.79943 13.34711 
1 1 1    5   -5   14 o  108.399   7.2622  958.184  124.837  1125.11  213.508  871.474  153.881  115.546   11.748  102.545   9.5166 13.00061 15.11916 
1 1 1    5   -5   15 o   53.988   7.1843  241.648   60.329  304.040   90.636  192.017   80.838   59.780   9.8486   46.946   10.990 12.83395 14.75695 
1 1 1    5   -5   16 o   55.085   10.975  265.344   93.045   0.0000   0.0000  265.344   93.045  ?   ?    55.085   10.975 0.000000 10.97526 
1 1 1    5   -5   17 o   55.850   7.6149  261.788   66.067  411.023  111.682  181.449   81.943   68.873   10.498   45.096   11.389 23.77652 15.48976 
1 1 1    5   -5   18 o   53.521   8.0431  243.176   66.538  298.187   97.928  196.000   90.686   58.014   10.985   46.413   12.119 11.60093 16.35672 
1 1 1    5   -5   19 o   98.594   7.7299  815.357  120.586  1087.72  222.251  701.732  143.552  109.381   12.993   89.814   10.202 19.56673 16.51951 
1 1 1    5   -5   20 o   26.426   10.198   45.007   60.886   75.994   83.466   9.7634   89.013   31.898   12.029   26.687   11.505 5.210857 16.64519 
1 1 1    5   -5   21 o   32.729   10.980   94.485   67.589  136.168   89.967   40.476  102.408   38.208   12.664   29.954   12.604 8.254183 17.86706 
1 1 1    5   -5   22 o   79.421   8.4853  554.879  105.827  613.771  155.001  503.455  144.839   79.364   12.671   71.177   13.245 8.187569 18.32992 
1 1 1    5   -5   23 o   92.535   9.1828  791.594  133.745  1064.95  233.761  658.564  163.072   95.933   15.829   78.622   13.490 17.31136 20.79728 
1 1 1    5   -4    0 o  192.410   10.445  3002.34  319.348  3394.85  555.624  2808.72  390.246  201.749   17.438  185.125   13.305 16.62425 21.93397 
1 1 1    5   -4    1 o  231.801   8.6577  4326.38  320.099  6258.03  1076.38  4138.98  335.267  268.285   25.459  226.565   9.2775 41.71967 27.09651 
1 1 1    5   -4    2 o   89.417   6.1428  643.614   87.079  617.836  116.793  675.880  130.668   87.223   8.5031   91.150   9.1096 -3.926613 12.46146 
1 1 1    5   -4    3 f  178.434   14.187  2614.42  400.429   0.0000   0.0000  2614.42  400.429  ?   ?   178.434   14.187 0.000000 14.18673 
1 1 1    5   -4    4 o  180.878   9.9381  2644.29  285.619  2842.04  458.063  2518.49  365.338  185.784   15.602  175.638   13.136 10.14523 20.39585 
1 1 1    5   -4    5 o   91.168   6.3040  668.434   91.107  724.494  141.920  629.136  118.823   94.445   9.5523   88.114   8.5627 6.331635 12.82835 
1 1 1    5   -4    6 o  345.473   17.716  9781.11  972.940 11698.24  1905.41  9104.95  1131.58  366.286   32.967  331.166   21.540 35.11990 39.37996 
1 1 1    5   -4    7 o  235.501   12.147  4482.62  454.718  5954.80  1030.30  4126.49  506.742  266.440   24.519  225.383   14.168 41.05698 28.31792 
1 1 1    5   -4    8 f  146.347   8.3843  1722.79  194.896  2206.32  395.160  1567.35  224.042  164.202   15.263  139.279   10.155 24.92299 18.33215 
1 1 1    5   -4    9 o  134.595   7.9405  1457.74  169.714  1796.60  322.845  1328.35  199.503  148.242   13.813  128.147   9.8356 20.09563 16.95686 
1 1 1    5   -4   10 o  225.370   17.562  4206.16  626.324   0.0000   0.0000  4206.16  626.324  ?   ?   225.370   17.562 0.000000 17.56218 
1 1 1    5   -4   11 o   78.194   6.4163  493.491   79.320  581.172  127.647  438.338  101.238   84.320   9.6656   73.248   8.8443 11.07248 13.10136 
1 1 1    5   -4   12 o  153.233   8.8502  1903.22  215.386  2140.48  364.831  1776.28  266.854  160.483   14.406  147.215   11.455 13.26750 18.40513 
1 1 1    5   -4   13 o   80.754   6.6091  528.705   84.382  630.111  137.274  467.116  106.981   87.347   10.035   75.305   9.0906 12.04214 13.54056 
1 1 1    5   -4   14 o  100.571   10.048  839.769  159.024  839.769  159.024   0.0000   0.0000  100.571   10.048  ?   ?  0.000000 10.04788 
1 1 1    5   -4   15 o   96.288   7.0933  758.630  108.174  1085.28  219.307  653.605  124.354  112.562   12.422   88.680   8.9122 23.88128 15.28831 
1 1 1    5   -4   16 o   27.690   10.809   43.850   69.008   0.0000   0.0000   43.850   69.008  ?   ?    27.690   10.809 0.000000 10.80860 
1 1 1    5   -4   17 o   24.308   9.1190   38.749   47.840   53.557   66.046   22.405   69.389   28.308   10.694   25.470   10.519 2.838665 15.00071 
1 1 1    5   -4   18 o   18.280   8.2384 -21.6814   50.702 -19.7789   68.532 -23.9818   75.359   21.749   9.7066   22.579   10.121 -0.8308296 14.02294 
1 1 1    5   -4   19 o   41.737   9.5585  153.605   62.263  187.546   88.593  120.478   87.524   45.270   12.055   37.153   12.494 8.117020 17.36143 
1 1 1    5   -4   20 o   91.773   7.8784  708.850  114.207  1026.75  220.957  592.960  133.410  105.754   13.400   82.318   10.392 23.43620 16.95733 
1 1 1    5   -4   21 o   31.692   10.970   85.629   67.559  111.129   91.437   54.971  100.258   35.642   12.727   31.013   12.707 4.628590 17.98459 
1 1 1    5   -4   22 o   38.417   11.841  142.293   79.749  185.595  109.218   92.838  116.720   42.616   13.945   34.270   13.833 8.345642 19.64221 
1 1 1    5   -4   23 o  126.713   9.8346  1498.35  197.209  2046.18  394.752  1316.15  227.654  121.114   21.207  113.258   12.828 7.855927 24.78529 
1 1 1    5   -3    0 o  234.834   12.582  4502.98  469.556  4414.27  636.942  4608.57  694.947  230.031   17.491  234.305   18.752 -4.274231 25.64350 
1 1 1    5   -3    1 o  284.386   22.283  6910.01  1002.68  6910.01  1002.68   0.0000   0.0000  284.386   22.283  ?   ?  0.000000 22.28309 
1 1 1    5   -3    2 o  160.010   9.0150  2070.13  229.143  2066.50  322.903  2073.81  325.224  158.760   12.862  159.018   12.934 -0.2581635 18.24106 
1 1 1    5   -3    3 o  185.268   10.183  2782.20  299.745  2941.22  467.668  2671.33  390.500  188.464   15.700  180.364   13.676 8.099350 20.82135 
1 1 1    5   -3    4 o  312.090   24.434  8357.04  1206.61   0.0000   0.0000  8357.04  1206.61  ?   ?   312.090   24.434 0.000000 24.43436 
1 1 1    5   -3    5 o  270.431   14.107  5967.38  606.377  7036.01  1149.79  5555.65  713.695  286.723   25.405  259.408   17.349 27.31525 30.76322 
1 1 1    5   -3    6 o  440.619   22.746 16212.38  1593.14 19526.87  3174.24 15096.33  1841.93  456.800   44.115  420.718   27.601 36.08209 52.03795 
1 1 1    5   -3    7 o  229.489   11.973  4256.32  436.723  5345.09  906.593  3927.32  498.358  253.156   22.693  219.794   14.293 33.36238 26.81911 
1 1 1    5   -3    8 o  238.983   18.338  4692.30  693.696  4692.30  693.696   0.0000   0.0000  238.983   18.338  ?   ?  0.000000 18.33838 
1 1 1    5   -3    9 o   64.026   6.0812  330.849   61.358  383.058   96.571  295.504   79.458   68.491   9.0625   60.106   8.5271 8.385258 12.44349 
1 1 1    5   -3   10 o  214.007   11.493  3710.32  390.889  4137.06  669.028  3489.15  481.649  223.109   18.980  206.480   14.721 16.62897 24.02011 
1 1 1    5   -3   11 f  137.291   8.1388  1520.55  177.430  1781.97  315.003  1399.07  214.734  147.253   13.564  131.204   10.345 16.04961 17.05878 
1 1 1    5   -3   12 o  106.992   7.1466  924.224  121.259  1119.42  214.426  832.453  147.026  116.695   11.677  101.096   9.2193 15.59896 14.87771 
1 1 1    5   -3   13 o  193.451   10.576  3064.34  325.081  3855.78  664.389  2815.22  372.748  210.318   20.048  184.307   12.758 26.01051 23.76316 
1 1 1    5   -3   14 o  179.054   14.915  2741.24  422.102  2741.24  422.102   0.0000   0.0000  179.054   14.915  ?   ?  0.000000 14.91543 
1 1 1    5   -3   15 o   80.564   6.7733  530.485   86.231  695.228  150.597  450.126  105.180   90.850   10.591   73.405   9.1844 17.44512 14.01897 
1 1 1    5   -3   16 o   77.072   10.090  504.593  121.063   0.0000   0.0000  504.593  121.063  ?   ?    77.072   10.090 0.000000 10.09027 
1 1 1    5   -3   17 o   40.369   8.7163  140.363   54.481  181.124   78.825  103.081   75.385   45.260   11.022   35.046   11.591 10.21408 15.99467 
1 1 1    5   -3   18 o   33.395   9.9828   96.396   57.277  130.152   80.088   61.052   81.949   38.429   11.870   30.625   11.827 7.803860 16.75661 
1 1 1    5   -3   19 o   62.234   7.9360  327.408   76.984  414.682  117.129  261.036  102.146   68.462   11.107   53.479   12.239 14.98306 16.52773 
1 1 1    5   -3   20 o   50.433   9.4725  222.475   73.401  278.108  106.300  171.775  101.479   55.004   12.411   43.089   13.370 11.91490 18.24289 
1 1 1    5   -3   21 o   98.731   8.1995  830.845  127.957  1023.49  213.921  723.518  159.670  104.774   13.086   89.456   11.453 15.31760 17.39032 
1 1 1    5   -3   22 o   57.461   10.628  305.465   93.816  506.056  148.160  171.206  121.212   71.572   13.473   41.153   14.657 30.41910 19.90855 
1 1 1    5   -3   23 o   44.986   12.136  208.597   89.083  275.587  124.034  137.225  128.026   49.155   14.689   36.469   14.569 12.68642 20.68938 
1 1 1    5   -2    0 o  107.321   6.7423  927.408  114.827  921.063  160.441  934.070  164.410  106.442   9.5518  107.160   9.7249 -0.7181473 13.63124 
1 1 1    5   -2    1 o  222.391   11.948  4027.50  422.279  4278.51  667.314  3859.85  545.361  225.945   18.684  215.969   15.944 9.975082 24.56266 
1 1 1    5   -2    2 o  256.964   20.069  5575.97  816.041   0.0000   0.0000  5575.97  816.041  ?   ?   256.964   20.069 0.000000 20.06934 
1 1 1    5   -2    3 o   57.782   5.8619  270.182   53.278  322.575   83.446  234.127   69.223   62.735   8.5629   53.303   8.4218 9.432243 12.01038 
1 1 1    5   -2    4 o  157.124   12.815  2021.79  318.364   0.0000   0.0000  2021.79  318.364  ?   ?   157.124   12.815 0.000000 12.81484 
1 1 1    5   -2    5 o  199.542   10.752  3225.00  340.953  3750.10  622.293  2999.76  407.572  212.115   18.581  191.602   13.421 20.51349 22.92079 
1 1 1    5   -2    6 o  259.068   13.520  5455.27  556.735  6458.01  1060.29  5073.57  654.172  276.373   24.300  248.631   16.591 27.74152 29.42324 
1 1 1    5   -2    7 o  114.152   7.1343  1047.26  129.246  1146.25  206.651  983.660  165.641  118.843   11.027  110.280   9.5098 8.562943 14.56161 
1 1 1    5   -2    8 o  163.634   13.198  2175.43  341.539  2175.43  341.539   0.0000   0.0000  163.634   13.198  ?   ?  0.000000 13.19808 
1 1 1    5   -2    9 o  228.203   11.975  4211.04  434.344  5177.63  871.445  3891.55  501.010  249.171   22.158  218.660   14.447 30.51131 26.45151 
1 1 1    5   -2   10 o  161.712   9.1032  2108.42  233.848  2494.92  429.311  1945.37  278.846  174.223   15.615  154.836   11.370 19.38719 19.31582 
1 1 1    5   -2   11 o   88.585   6.5694  632.393   92.161  656.451  134.344  611.007  126.665   89.762   9.5291   86.607   9.3159 3.155479 13.32625 
1 1 1    5   -2   12 o   71.891   6.4822  418.102   73.531  495.976  116.292  366.230   94.912   77.762   9.5784   66.746   9.1564 11.01610 13.25087 
1 1 1    5   -2   13 o  312.832   16.620  8269.52  826.330 10121.13  1673.53  7672.55  950.245  320.998   33.164  297.421   20.150 23.57748 38.80571 
1 1 1    5   -2   14 o   86.328   9.4952  616.617  128.583  616.617  128.583   0.0000   0.0000   86.328   9.4952  ?   ?  0.000000 9.495197 
1 1 1    5   -2   15 o  132.099   8.1808  1432.56  171.523  1697.42  304.658  1309.65  207.540  140.313   13.791  125.135   10.495 15.17796 17.33029 
1 1 1    5   -2   16 o  112.444   11.187  1077.96  197.971   0.0000   0.0000  1077.96  197.971  ?   ?   112.444   11.187 0.000000 11.18674 
1 1 1    5   -2   17 o   82.215   7.0798  557.979   91.936  690.106  152.252  482.156  115.337   89.564   10.881   75.195   9.8535 14.36889 14.67958 
1 1 1    5   -2   18 o  124.745   8.3197  1300.18  164.587  1507.19  277.400  1187.71  204.465  129.627   13.620  117.186   11.070 12.44141 17.55165 
1 1 1    5   -2   19 o   26.718   10.048   48.844   58.160   66.458   76.694   25.006   89.222   30.559   11.529   28.063   11.784 2.495838 16.48617 
1 1 1    5   -2   20 o   34.122   10.905  101.131   67.035  111.454   90.157   88.367  100.246   36.228   12.665   34.476   13.139 1.751526 18.24921 
1 1 1    5   -2   21 o   47.026   10.931  202.433   80.436  249.980  110.192  148.199  117.685   50.939   13.387   40.180   14.428 10.75889 19.68225 
1 1 1    5   -2   22 o   30.064   11.594   69.662   78.652   77.083  103.129   59.345  121.603   32.384   13.027   32.323   13.675 0.6114197E-01 18.88661 
1 1 1    5   -2   23 o   25.711   11.083   26.361   82.607   18.503  108.857   37.030  126.841   27.571   12.275   29.949   13.296 -2.377588 18.09533 
1 1 1    5   -1    0 o  151.745   8.5993  1858.60  207.279  2097.39  354.754  1734.82  255.412  159.693   14.071  146.015   11.049 13.67831 17.89057 
1 1 1    5   -1    1 o  235.133   18.338  4615.88  682.316   0.0000   0.0000  4615.88  682.316  ?   ?   235.133   18.338 0.000000 18.33803 
1 1 1    5   -1    2 f  149.824   8.5918  1812.87  204.463  1949.44  325.027  1723.44  263.025  154.056   13.360  145.365   11.436 8.691696 17.58616 
1 1 1    5   -1    3 o   71.503   6.0633  412.596   68.500  483.131  110.261  368.263   87.415   76.885   9.1722   67.148   8.3416 9.737411 12.39804 
1 1 1    5   -1    4 o  253.084   19.724  5386.55  789.932   0.0000   0.0000  5386.55  789.932  ?   ?   253.084   19.724 0.000000 19.72428 
1 1 1    5   -1    5 o  176.306   9.7167  2512.34  272.190  2909.52  488.927  2333.96  327.660  187.522   16.515  169.254   12.219 18.26813 20.54404 
1 1 1    5   -1    6 o   59.880   5.9019  289.615   55.636  306.642   81.527  274.774   76.113   61.219   8.5854   57.906   8.4932 3.312843 12.07652 
1 1 1    5   -1    7 o  339.487   17.559  9427.65  947.572 10738.96  1708.22  8844.81  1138.85  353.690   30.581  326.479   21.998 27.21082 37.67094 
1 1 1    5   -1    8 o  104.313   9.8171  881.229  161.418  881.229  161.418   0.0000   0.0000  104.313   9.8171  ?   ?  0.000000 9.817145 
1 1 1    5   -1    9 o  224.492   11.938  4074.66  425.922  4637.83  755.111  3811.89  515.806  236.660   20.197  216.241   15.049 20.41937 25.18730 
1 1 1    5   -1   10 o  353.249   18.561 10298.73  1042.13 11145.43  1716.11  9804.08  1311.68  357.724   30.364  340.582   24.305 17.14154 38.89329 
1 1 1    5   -1   11 o  243.294   12.974  4826.14  501.637  5337.78  849.770  4552.48  621.478  251.314   21.403  234.590   16.719 16.72430 27.15878 
1 1 1    5   -1   12 o  116.256   7.4784  1091.34  137.937  1098.29  195.518  1084.46  194.628  115.888   10.698  115.145   10.720 0.7431412 15.14528 
1 1 1    5   -1   13 o   28.882   9.0992   66.930   46.801   49.427   61.569   90.887   72.029   27.887   10.368   34.100   11.333 -6.213587 15.35968 
1 1 1    5   -1   14 o   88.637   9.6345  650.435  134.016  650.435  134.016   0.0000   0.0000   88.637   9.6345  ?   ?  0.000000 9.634474 
1 1 1    5   -1   15 o   71.179   6.8285  414.904   76.574  413.706  104.238  416.308  112.858   70.219   9.5550   70.132   10.404 0.8678436E-01 14.12623 
1 1 1    5   -1   16 o   28.041   11.446   31.664   80.948   0.0000   0.0000   31.664   80.948  ?   ?    28.041   11.446 0.000000 11.44570 
1 1 1    5   -1   17 o   70.236   7.2731  408.891   80.298  416.145  110.004  400.618  117.482   69.642   10.206   67.810   11.257 1.832184 15.19466 
1 1 1    5   -1   18 o   59.752   8.6312  303.214   79.876  487.603  129.877  191.041  101.299   74.648   11.258   45.792   13.166 28.85584 17.32321 
1 1 1    5   -1   19 o   49.533   9.5748  214.123   72.910  246.321   97.522  173.319  109.783   52.111   11.983   43.494   13.961 8.616322 18.39859 
1 1 1    5   -1   20 o   71.718   8.7390  438.603   97.900  606.699  156.648  330.867  125.409   82.101   12.344   59.561   13.511 22.54023 18.30117 
1 1 1    5   -1   21 f   46.642   11.373  201.463   83.849  240.875  109.403  145.354  130.537   49.886   13.445   40.179   15.065 9.707260 20.19221 
1 1 1    5   -1   22 o   35.017   12.347  113.055   85.804  115.356  109.195  109.341  138.730   35.925   13.708   36.617   14.969 -0.6919441 20.29768 
1 1 1    5   -1   23 o   72.812   10.068  500.623  113.793  617.998  173.625  412.243  150.662   74.229   15.177   59.253   15.693 14.97542 21.83101 
1 1 1    5    0    0 o  197.074   10.742  3148.97  336.394  3266.40  508.331  3057.48  448.697  198.701   16.180  192.811   14.701 5.890244 21.86076 
1 1 1    5    0    1 o  250.473   19.505  5262.17  773.092  5262.17  773.092   0.0000   0.0000  250.473   19.505  ?   ?  0.000000 19.50479 
1 1 1    5    0    2 o  341.281   18.090  9698.90  981.199 10543.86  1630.05  9218.76  1228.75  343.539   30.050  327.848   23.656 15.69028 38.24454 
1 1 1    5    0    3 o  232.577   12.506  4412.44  462.214  4618.32  711.694  4262.25  607.857  234.484   19.197  226.475   16.950 8.009689 25.60938 
1 1 1    5    0    4 o  143.573   12.075  1684.42  273.952   0.0000   0.0000  1684.42  273.952  ?   ?   143.573   12.075 0.000000 12.07500 
1 1 1    5    0    5 o  235.594   12.639  4514.21  473.221  4478.50  657.959  4552.48  681.114  232.422   17.886  234.092   18.390 -1.669891 25.65307 
1 1 1    5    0    6 f  156.808   8.9188  1980.69  222.148  2077.07  338.769  1907.97  294.244  159.607   13.432  153.242   12.138 6.364517 18.10362 
1 1 1    5    0    7 o  194.405   10.615  3047.43  327.915  3089.99  475.059  3008.70  453.196  194.591   15.432  192.145   14.904 2.446182 21.45438 
1 1 1    5    0    8 o  232.064   12.369  4352.68  456.193  4660.60  730.426  4155.76  584.129  237.901   19.419  225.622   16.342 12.27925 25.38018 
1 1 1    5    0    9 o  236.145   12.632  4515.31  474.080  4662.22  711.522  4398.02  635.757  237.779   18.917  231.513   17.343 6.266418 25.66366 
1 1 1    5    0   10 o   73.664   9.7908  444.191  112.188   0.0000   0.0000  444.191  112.188  ?   ?    73.664   9.7908 0.000000 9.790792 
1 1 1    5    0   11 o   62.435   6.8279  316.283   66.887  333.713   91.715  296.480   97.760   63.709   9.2995   59.702   10.657 4.007206 14.14407 
1 1 1    5    0   12 o  107.593   7.2909  935.042  124.382  939.761  173.112  930.006  178.834  107.212   10.248  106.541   10.667 0.6702652 14.79204 
1 1 1    5    0   13 o   94.424   7.0393  722.602  105.256  741.403  147.537  703.114  150.208   94.928   9.8892   92.273   10.386 2.655113 14.34141 
1 1 1    5    0   14 o  183.139   10.410  2770.73  302.830  3134.70  521.131  2585.16  372.104  189.107   17.475  174.880   13.443 14.22673 22.04729 
1 1 1    5    0   15 o   94.221   7.3441  727.310  109.499  829.201  168.477  652.792  144.080   99.169   10.827   88.033   10.466 11.13611 15.05878 
1 1 1    5    0   16 o   82.507   11.383  585.887  145.810   0.0000   0.0000  585.887  145.810  ?   ?    82.507   11.383 0.000000 11.38282 
1 1 1    5    0   17 f  119.408   8.2513  1185.03  156.189  1388.51  259.779  1069.83  195.464  125.553   13.168  111.608   11.128 13.94498 17.24067 
1 1 1    5    0   18 o   85.947   7.8876  616.695  106.922  698.805  156.508  544.834  146.416   89.607   11.195   78.458   12.088 11.14887 16.47565 
1 1 1    5    0   19 o  112.312   11.730  1110.48  207.039  1110.48  207.039   0.0000   0.0000  112.312   11.730  ?   ?  0.000000 11.73047 
1 1 1    5    0   20 o   28.683   11.180   51.871   73.745   12.739   88.373  141.615  133.829   26.960   11.540   40.938   15.273 -13.97859 19.14208 
1 1 1    5    0   21 o   84.677   15.236  710.674  198.211   0.0000   0.0000  710.674  198.211  ?   ?    84.677   15.236 0.000000 15.23573 
1 1 1    5    0   22 o   77.082   10.302  541.558  123.493  695.960  179.755  403.544  169.948   83.438   14.003   59.732   17.015 23.70604 22.03641 
1 1 1    5    0   23 o   54.410   11.936  301.218  100.737  448.744  156.699  197.301  131.515   61.559   15.861   40.912   15.164 20.64662 21.94361 
1 1 1    5    1    1 o   71.444   6.2381  412.112   70.374  433.135  102.526  393.383   96.770   72.789   9.0244   69.329   8.9607 3.459885 12.71747 
1 1 1    5    1    2 o  162.005   9.2184  2122.58  237.221  2125.84  335.908  2119.34  335.055  160.971   13.199  160.728   13.186 0.2435913 18.65675 
1 1 1    5    1    3 o  225.328   17.690  4229.74  630.664   0.0000   0.0000  4229.74  630.664  ?   ?   225.328   17.690 0.000000 17.68968 
1 1 1    5    1    4 o  367.948   19.390 11285.93  1133.94 10657.67  1390.06 12535.57  1960.45  352.667   24.871  372.666   33.333 -19.99939 41.58954 
1 1 1    5    1    5 o  177.062   9.8220  2531.01  276.303  2372.17  339.755  2841.23  474.806  170.734   12.564  185.772   16.186 -15.03857 20.48997 
1 1 1    5    1    6 o  203.459   10.943  3341.76  353.804  3104.62  419.963  3921.63  656.712  195.449   13.555  217.891   19.088 -22.44182 23.41180 
1 1 1    5    1    7 o  319.738   24.362  8527.76  1233.08  8527.76  1233.08   0.0000   0.0000  319.738   24.362  ?   ?  0.000000 24.36187 
1 1 1    5    1    8 o  336.049   17.538  9225.03  936.776  8836.68  1197.83  9836.60  1503.17  326.011   23.187  341.016   27.879 -15.00510 36.26111 
1 1 1    5    1    9 o  336.692   17.532  9293.24  938.287  8739.13  1137.85 10470.69  1658.65  323.859   22.160  348.497   30.136 -24.63812 37.40666 
1 1 1    5    1   10 o  135.197   8.2101  1472.93  176.207  1349.48  209.090  1775.46  327.321  129.005   10.246  147.094   14.125 -18.08937 17.44971 
1 1 1    5    1   11 o  233.755   12.519  4457.14  465.057  4167.14  559.078  5108.53  837.896  224.565   15.708  245.045   21.661 -20.48041 26.75654 
1 1 1    5    1   12 o  143.991   8.6466  1680.07  197.667  1598.24  251.001  1813.67  320.733  139.623   11.369  147.894   13.754 -8.271133 17.84488 
1 1 1    5    1   13 o   70.220   7.4157  402.642   81.801  444.110  109.660  350.622  122.823   73.234   9.6206   64.133   12.456 9.101395 15.73866 
1 1 1    5    1   14 o  246.542   13.778  5157.79  539.650  5004.47  712.724  5363.79  826.133  236.502   19.056  241.063   21.719 -4.561493 28.89342 
1 1 1    5    1   15 o  118.878   7.9930  1161.95  150.677  1081.21  183.628  1328.35  263.625  113.565   10.248  123.806   13.572 -10.24078 17.00666 
1 1 1    5    1   16 o   76.586   7.6461  485.797   92.153  513.292  121.744  448.907  141.019   77.735   10.055   71.269   12.880 6.466309 16.33941 
1 1 1    5    1   17 o   71.983   8.4095  434.571   94.732  497.764  125.108  349.646  145.033   76.067   10.600   61.411   14.947 14.65572 18.32425 
1 1 1    5    1   18 o  111.828   8.3938  1046.96  148.626  1084.46  204.307  1004.80  216.610  111.442   11.667  106.095   13.077 5.346863 17.52485 
1 1 1    5    1   19 o   73.192   11.620  475.002  131.116  475.002  131.116   0.0000   0.0000   73.192   11.620  ?   ?  0.000000 11.61950 
1 1 1    5    1   20 o   42.937   12.112  168.766   86.544  174.539  102.118  154.053  163.043   43.408   13.403   42.912   16.652 0.4965363 21.37560 
1 1 1    5    1   21 o   88.069   16.096  791.399  217.773   0.0000   0.0000  791.399  217.773  ?   ?    88.069   16.096 0.000000 16.09603 
1 1 1    5    1   22 o   73.280   11.090  502.853  125.573  638.566  175.345  359.971  179.917   78.887   14.469   54.562   17.900 24.32526 23.01632 
1 1 1    5    2    0 o  120.945   7.6135  1179.73  146.123  1120.23  190.418  1264.94  227.891  117.300   10.281  124.360   11.624 -7.060440 15.51829 
1 1 1    5    2    1 o   53.870   7.2009  237.004   60.324  235.184   85.088  238.842   85.536   53.052   10.427   53.477   10.403 -0.4248962 14.72898 
1 1 1    5    2    2 o   26.588   9.2414   51.082   47.972   55.345   67.123   46.630   68.587   29.400   10.846   28.578   10.874 0.8220978 15.35838 
1 1 1    5    2    3 f  230.447   12.426  4322.18  455.041  4589.87  718.320  4142.75  588.091  234.190   19.405  223.849   16.589 10.34081 25.52949 
1 1 1    5    2    4 o  272.543   14.529  6065.54  629.333  6114.14  903.982  6019.84  876.669  270.166   21.147  268.366   20.639 1.799469 29.54895 
1 1 1    5    2    5 o  154.165   8.9941  1914.54  220.201  1859.20  293.308  1986.02  333.342  151.263   12.263  156.064   13.525 -4.801331 18.25634 
1 1 1    5    2    6 o  455.419   23.847 17246.20  1726.23 16413.30  2163.40 18705.79  2863.89  437.993   31.171  458.488   39.549 -20.49481 50.35575 
1 1 1    5    2    7 o  320.938   16.665  8388.80  850.173  7894.48  1033.73  9422.00  1494.50  309.392   21.073  333.831   28.335 -24.43878 35.31220 
1 1 1    5    2    8 f  189.294   10.267  2888.28  308.821  2646.13  346.919  3812.70  677.826  180.782   12.101  214.629   20.031 -33.84732 23.40284 
1 1 1    5    2    9 o  336.317   26.179  9617.10  1393.27   0.0000   0.0000  9617.10  1393.27  ?   ?   336.317   26.179 0.000000 26.17913 
1 1 1    5    2   10 o  251.728   13.242  5163.78  529.826  4784.98  612.003  6297.05  1058.55  241.108   16.005  271.167   24.747 -30.05823 29.47135 
1 1 1    5    2   11 o  245.392   12.884  4926.83  502.536  4541.91  563.326  6427.12  1112.14  234.456   15.145  270.331   26.118 -35.87494 30.19128 
1 1 1    5    2   12 o  111.087   7.7010  999.868  135.608  906.430  157.096  1273.07  268.623  105.315   9.4527  123.406   13.888 -18.09104 16.80008 
1 1 1    5    2   13 o   27.674   10.356   48.321   61.629   48.321   61.629   0.0000   0.0000   27.674   10.356  ?   ?  0.000000 10.35631 
1 1 1    5    2   14 o  194.627   10.988  3157.99  339.700  2923.34  396.381  3807.01  659.217  185.196   13.512  203.208   20.624 -18.01205 24.65641 
1 1 1    5    2   15 o  114.601   13.542  1143.81  242.757   0.0000   0.0000  1143.81  242.757  ?   ?   114.601   13.542 0.000000 13.54236 
1 1 1    5    2   16 o   83.208   7.8848  574.358  103.397  568.409  127.008  586.050  178.047   81.869   9.9293   80.693   14.360 1.176109 17.45835 
1 1 1    5    2   17 o  125.731   8.8626  1323.03  176.596  1278.76  221.691  1399.89  292.122  121.627   11.567  124.112   15.065 -2.484245 18.99356 
1 1 1    5    2   18 o   35.046   11.255  105.499   71.339   77.164   78.708  235.916  168.860   32.032   11.756   50.003   17.341 -17.97066 20.94994 
1 1 1    5    2   19 o   43.451   11.755  170.395   83.446  146.167   93.375  266.482  185.955   40.437   12.865   52.208   18.192 -11.77010 22.28105 
1 1 1    5    2   20 o  129.527   9.4269  1441.73  193.421  1358.43  232.010  1631.57  350.237  123.070   11.971  127.166   17.751 -4.095612 21.41037 
1 1 1    5    2   21 o   53.169   12.645  272.203  105.674  280.059  126.313  253.882  192.902   52.508   14.569   48.092   18.251 4.415951 23.35291 
1 1 1    5    2   22 o   49.129   13.463  252.909  108.624  343.793  144.621  135.273  164.535   55.047   15.702   37.945   15.972 17.10238 22.39750 
1 1 1    5    3    0 o  160.942   9.2800  2094.09  237.214  1965.69  296.657  2321.76  395.025  155.180   12.081  167.758   14.919 -12.57898 19.19657 
1 1 1    5    3    1 o  126.819   11.521  1312.90  230.498   0.0000   0.0000  1312.90  230.498  ?   ?   126.819   11.521 0.000000 11.52077 
1 1 1    5    3    2 o  227.309   12.221  4199.55  441.453  4738.64  770.656  3936.26  538.571  237.568   20.540  218.784   15.534 18.78366 25.75276 
1 1 1    5    3    3 o  234.964   12.656  4483.84  472.576  4802.05  757.367  4280.95  604.746  240.041   19.962  228.033   16.744 12.00760 26.05476 
1 1 1    5    3    4 o  112.084   7.7488  1011.62  137.680  1063.33  205.960  969.840  185.120  114.297   11.452  109.240   10.764 5.057281 15.71649 
1 1 1    5    3    5 o  124.047   8.0836  1238.05  159.066  1262.50  229.260  1215.35  220.881  124.688   11.663  122.358   11.451 2.330574 16.34469 
1 1 1    5    3    6 o  438.789   34.117 16616.54  2369.01 16616.54  2369.01   0.0000   0.0000  438.789   34.117  ?   ?  0.000000 34.11707 
1 1 1    5    3    7 o  338.693   17.714  9373.40  953.621  8934.23  1203.90 10113.00  1562.34  327.863   23.171  345.339   28.622 -17.47604 36.82497 
1 1 1    5    3    8 o  215.696   11.677  3762.67  400.230  3504.59  477.146  4375.25  735.124  207.353   14.519  229.561   20.286 -22.20717 24.94585 
1 1 1    5    3    9 o  267.281   13.854  5820.65  588.610  5371.92  659.887  7567.68  1302.06  255.718   16.263  295.779   27.930 -40.06013 32.31970 
1 1 1    5    3   10 o  261.785   13.765  5608.84  572.759  5189.01  653.882  6992.93  1187.25  250.395   16.464  282.957   26.619 -32.56186 31.29900 
1 1 1    5    3   11 o  197.600   10.865  3182.10  341.138  2922.53  384.822  4134.62  737.172  188.529   12.874  218.972   21.379 -30.44328 24.95619 
1 1 1    5    3   12 o   36.649   10.835  111.791   67.758  115.275   76.709   99.423  144.534   37.463   11.624   40.740   15.715 -3.277382 19.54683 
1 1 1    5    3   13 o  150.368   9.1598  1855.27  218.640  1718.56  257.971  2203.89  411.958  143.626   11.353  159.198   16.461 -15.57266 19.99696 
1 1 1    5    3   14 f  156.569   9.4183  2029.22  234.112  1851.07  261.383  2751.81  526.414  148.451   11.120  172.835   19.432 -24.38394 22.38899 
1 1 1    5    3   15 o   99.905   15.296  896.675  235.977   0.0000   0.0000  896.675  235.977  ?   ?    99.905   15.296 0.000000 15.29560 
1 1 1    5    3   16 o   22.428   9.7432  -4.8298   64.834   14.487   69.712 -128.5261  176.411   24.879   10.430   30.756   14.394 -5.876146 17.77612 
1 1 1    5    3   17 o   34.294   11.392   98.430   72.784   91.456   78.451  141.533  195.041   33.750   11.813   44.592   17.923 -10.84203 21.46600 
1 1 1    5    3   18 o   63.403   11.319  355.174  110.265  355.174  110.265   0.0000   0.0000   63.403   11.319  ?   ?  0.000000 11.31870 
1 1 1    5    3   19 o   53.494   11.378  256.275   94.095  243.395  103.351  318.673  227.484   51.514   12.667   55.708   20.054 -4.193985 23.71966 
1 1 1    5    3   20 o   75.166   10.465  502.247  122.062  485.652  140.678  552.801  245.529   72.252   12.669   68.718   20.697 3.534409 24.26696 
1 1 1    5    3   21 o   58.929   12.867  337.624  117.549  402.081  140.647  188.277  214.087   63.148   14.297   43.764   18.308 19.38390 23.22873 
1 1 1    5    3   22 o   33.933   12.581  111.875   90.532  136.412  123.370   83.245  133.265   36.577   14.400   33.177   14.185 3.399555 20.21317 
1 1 1    5    4    0 o  294.897   15.700  7132.72  735.802  6994.55  998.411  7296.97  1088.59  288.317   21.874  293.381   23.459 -5.063599 32.07473 
1 1 1    5    4    1 f  175.603   10.029  2491.15  279.726  2380.29  362.526  2654.26  439.748  170.773   13.417  179.727   15.491 -8.954514 20.49397 
1 1 1    5    4    2 o  157.802   9.3439  2007.97  234.135  2008.78  330.819  2007.15  331.415  156.946   13.342  156.874   13.373 0.7235718E-01 18.88999 
1 1 1    5    4    3 o  136.398   8.5990  1498.03  186.120  1764.08  326.369  1369.81  226.575  146.958   14.097  129.992   11.032 16.96579 17.90010 
1 1 1    5    4    4 o  298.158   15.653  7228.21  741.817  7901.80  1239.49  6852.29  925.960  307.026   25.542  288.423   20.256 18.60349 32.59940 
1 1 1    5    4    5 o  371.615   28.527 11657.59  1677.96 11657.59  1677.96   0.0000   0.0000  371.615   28.527  ?   ?  0.000000 28.52656 
1 1 1    5    4    6 o  135.202   8.7960  1471.68  188.655  1772.21  332.631  1329.16  229.059  147.367   14.333  128.047   11.332 19.32063 18.27146 
1 1 1    5    4    7 o  261.400   14.036  5549.58  583.091  5771.08  885.550  5380.05  774.744  263.569   21.245  255.387   19.159 8.182068 28.60783 
1 1 1    5    4    8 o  208.304   16.980  3576.13  559.242   0.0000   0.0000  3576.13  559.242  ?   ?   208.304   16.980 0.000000 16.97970 
1 1 1    5    4    9 o  342.460   18.121  9731.90  986.327  9153.73  1196.42 10958.46  1742.60  328.245   22.997  350.161   31.539 -21.91580 39.03291 
1 1 1    5    4   10 o  162.956   9.7066  2154.08  251.149  1969.76  288.762  2726.61  508.912  155.189   11.753  179.956   17.970 -24.76685 21.47242 
1 1 1    5    4   11 o  238.150   12.965  4685.37  490.625  4346.80  571.342  5636.13  957.431  227.425   15.849  250.955   24.220 -23.52959 28.94498 
1 1 1    5    4   12 o  108.247   11.041  973.904  187.961  973.904  187.961   0.0000   0.0000  108.247   11.041  ?   ?  0.000000 11.04095 
1 1 1    5    4   13 f   73.504   8.7183  447.909  100.221  409.154  113.695  582.961  212.241   69.591   10.576   80.288   17.097 -10.69743 20.10387 
1 1 1    5    4   14 o   74.452   18.518  524.266  218.990   0.0000   0.0000  524.266  218.990  ?   ?    74.452   18.518 0.000000 18.51774 
1 1 1    5    4   15 o   98.887   8.2590  811.166  129.075  713.926  140.074  1358.43  332.301   92.066   9.6838  120.708   17.793 -28.64129 20.25771 
1 1 1    5    4   16 o   98.447   8.8680  811.867  137.756  754.898  155.648  1017.80  295.932   93.975   10.567  102.669   18.763 -8.693878 21.53374 
1 1 1    5    4   17 o   55.368   11.211  271.030   95.616  297.618  105.974  154.622  221.741   57.762   11.899   46.423   18.946 11.33862 22.37222 
1 1 1    5    4   18 f   37.112   12.469  117.875   87.176  138.769   93.925 -12.0234  234.193   39.697   12.929   39.332   17.718 0.3645554 21.93341 
1 1 1    5    4   19 o   73.849   10.322  476.871  118.262  458.743  131.544  553.288  270.077   71.370   11.980   69.438   21.856 1.932289 24.92359 
1 1 1    5    4   20 o   43.030   18.291  149.256  219.259   0.0000   0.0000  149.256  219.259  ?   ?    43.030   18.291 0.000000 18.29098 
1 1 1    5    4   21 o   44.806   13.706  207.434  107.080  240.549  127.762  129.258  196.302   47.166   15.053   39.308   17.015 7.857708 22.71765 
1 1 1    5    5    0 o  259.292   13.912  5459.64  573.248  5327.21  770.397  5623.93  858.060  254.098   19.149  260.326   20.840 -6.227936 28.30159 
1 1 1    5    5    1 o   46.213   11.546  178.733   84.859  176.571  115.322  181.286  125.317   46.606   14.218   47.484   14.878 -0.8782463 20.57931 
1 1 1    5    5    2 f  133.573   8.7339  1436.47  185.054  1477.12  268.853  1399.89  255.100  134.771   12.655  131.235   12.332 3.535782 17.66973 
1 1 1    5    5    3 o  154.482   9.3910  1921.18  230.298  2042.11  354.864  1833.18  302.702  158.365   14.200  150.291   12.748 8.073853 19.08215 
1 1 1    5    5    4 o  134.505   8.8727  1456.48  189.285  1508.82  279.388  1412.08  257.347  136.192   13.020  131.841   12.383 4.351456 17.96829 
1 1 1    5    5    5 o  368.463   19.226 11134.79  1126.04 12299.81  1923.75 10527.60  1388.81  378.181   32.199  355.102   24.673 23.07941 40.56499 
1 1 1    5    5    6 o  187.888   10.840  2850.90  323.486  3184.29  542.017  2666.45  403.160  196.729   17.455  180.906   14.083 15.82271 22.42760 
1 1 1    5    5    7 o  148.987   14.027  1817.74  329.409   0.0000   0.0000  1817.74  329.409  ?   ?   148.987   14.027 0.000000 14.02697 
1 1 1    5    5    8 o  190.009   11.127  2928.67  335.745  3228.19  548.658  2749.37  424.506  197.089   17.640  182.939   14.672 14.14977 22.94378 
1 1 1    5    5    9 o  164.160   10.199  2188.14  265.740  2306.32  400.215  2094.95  355.391  166.780   15.212  159.314   14.132 7.465820 20.76371 
1 1 1    5    5   10 o  131.513   9.3295  1407.93  194.430  1434.03  269.423  1379.56  280.865  131.494   13.017  128.601   13.914 2.892990 19.05383 
1 1 1    5    5   11 o   86.168   12.018  623.608  160.685  623.608  160.685   0.0000   0.0000   86.168   12.018  ?   ?  0.000000 12.01843 
1 1 1    5    5   12 o  112.845   8.7700  1046.22  156.611  973.092  187.988  1212.10  283.136  107.868   11.084  118.140   15.391 -10.27167 18.96667 
1 1 1    5    5   13 o  102.346   8.9390  867.902  144.460  788.716  165.711  1118.61  294.857   96.634   10.944  111.215   17.175 -14.58117 20.36555 
1 1 1    5    5   14 o  116.713   8.9133  1132.55  164.675  1043.82  190.488  1395.01  327.615  110.910   10.909  123.383   17.108 -12.47253 20.28974 
1 1 1    5    5   15 o   23.382   10.581 -37.3301   84.619 -33.3469   91.667 -60.2878  220.069   24.697   11.109   37.284   16.947 -12.58773 20.26316 
1 1 1    5    5   16 o   70.596   9.9874  427.185  109.322  389.399  119.636  618.405  269.134   66.513   11.704   76.937   21.236 -10.42390 24.24759 
1 1 1    5    5   17 o   25.259   11.175 -15.1288   88.870 -15.1288   88.870   0.0000   0.0000   25.259   11.175  ?   ?  0.000000 11.17536 
1 1 1    5    5   18 o  113.132   9.7173  1091.95  173.645  1049.51  201.471  1214.54  342.425  109.301   11.740  108.314   20.573 0.9875717 23.68700 
1 1 1    5    5   19 o   50.814   13.383  247.039  109.970  202.341  120.018  480.936  274.547   45.666   14.591   62.583   22.084 -16.91764 26.46870 
1 1 1    5    5   20 o   33.626   13.209   87.888  103.604  129.258  115.057 -89.4236  238.200   37.748   14.146   34.508   16.328 3.239513 21.60351 
1 1 1    5    5   21 o   24.238   10.860  -4.4918   86.683  -4.6256  113.597  -4.3053  134.120   27.015   12.239   28.779   13.138 -1.763714 17.95549 
1 1 1    5    6    0 o  194.064   11.007  3036.78  339.298  2859.12  425.331  3347.70  562.666  187.562   14.326  202.117   17.630 -14.55470 22.71644 
1 1 1    5    6    1 o  464.744   24.506 17939.72  1810.17 18031.05  2587.76 17852.21  2533.05  455.765   35.888  454.136   35.246 1.628723 50.30095 
1 1 1    5    6    2 o  184.630   15.262  2777.82  445.430  2777.82  445.430   0.0000   0.0000  184.630   15.262  ?   ?  0.000000 15.26241 
1 1 1    5    6    3 o   96.322   9.0628  750.502  137.600  736.688  188.443  766.279  201.395   94.760   12.795   96.542   13.444 -1.781929 18.55910 
1 1 1    5    6    4 o   31.716   12.865   33.572  101.496 -80.3674  139.888  160.231  147.489   29.869   13.551   46.696   16.205 -16.82705 21.12476 
1 1 1    5    6    5 o  141.331   9.7738  1613.15  218.975  1839.69  354.881  1473.86  278.263  149.761   15.061  134.364   13.153 15.39633 19.99540 
1 1 1    5    6    6 o  178.444   10.900  2577.69  308.754  2629.05  453.012  2533.13  421.930  178.695   16.066  175.666   15.209 3.028519 22.12259 
1 1 1    5    6    7 o  134.952   9.8655  1476.18  210.885  1785.22  361.662  1316.97  259.582  146.799   15.689  126.649   13.036 20.15017 20.39814 
1 1 1    5    6    8 o   78.857   11.747  515.764  143.242  762.458  233.408  366.718  181.424   94.950   15.979   65.305   17.184 29.64516 23.46576 
1 1 1    5    6    9 o  116.696   10.002  1113.13  184.374  1388.51  304.410  953.581  231.710  128.564   15.135  106.698   13.949 21.86662 20.58229 
1 1 1    5    6   10 o   99.302   13.858  835.704  213.512  835.704  213.512   0.0000   0.0000   99.302   13.858  ?   ?  0.000000 13.85793 
1 1 1    5    6   11 o  128.571   9.6841  1362.91  197.137  1558.41  308.203  1227.54  256.462  134.877   14.557  120.078   13.632 14.79847 19.94335 
1 1 1    5    6   12 o   57.858   12.942  293.778  116.441  287.131  140.268  308.512  208.839   56.552   15.216   58.276   19.293 -1.723915 24.57168 
1 1 1    5    6   13 o   67.471   19.752  440.940  226.155   0.0000   0.0000  440.940  226.155  ?   ?    67.471   19.752 0.000000 19.75221 
1 1 1    5    6   14 o   47.915   13.712  206.117  110.110  175.270  125.289  310.788  230.790   44.844   14.948   57.396   20.248 -12.55118 25.16823 
1 1 1    5    6   15 o   29.244   12.362   20.404   99.242   25.161  108.647  -3.5566  243.843   30.672   12.948   40.950   18.290 -10.27707 22.40971 
1 1 1    5    6   16 o   91.558   9.9497  715.556  142.964  649.297  158.171  1011.30  334.164   86.034   11.840   98.078   21.913 -12.04411 24.90735 
1 1 1    5    6   17 o   67.388   11.858  402.947  122.801  400.211  137.320  413.869  274.391   66.235   13.457   62.145   22.062 4.090382 25.84192 
1 1 1    5    6   18 o   65.339   12.328  389.448  123.772  386.147  137.811  403.219  281.475   63.998   13.899   59.259   22.141 4.739803 26.14189 
1 1 1    5    6   19 o   67.622   12.683  430.734  131.776  478.254  157.185  318.348  241.729   69.630   14.619   52.381   20.290 17.24857 25.00752 
1 1 1    5    6   20 o   69.149   11.856  458.546  126.062  513.698  161.843  373.466  201.015   69.864   14.974   54.010   18.909 15.85389 24.11975 
1 1 1    5    7    0 o  360.477   19.033 10647.13  1090.48 10495.08  1494.51 10820.26  1594.70  353.381   26.712  357.829   28.168 -4.447540 38.81999 
1 1 1    5    7    1 o  281.819   15.119  6454.23  677.130  6244.21  892.359  6739.29  1039.64  275.055   20.487  284.523   23.108 -9.468414 30.88218 
1 1 1    5    7    2 o  244.601   13.493  4851.16  524.404  4876.84  748.699  4826.44  734.737  243.117   19.471  241.965   19.195 1.152588 27.34173 
1 1 1    5    7    3 o  407.588   21.683 13794.49  1404.55 13576.13  1916.86 14047.64  2063.95  396.780   30.522  401.660   32.495 -4.880188 44.58162 
1 1 1    5    7    4 o  178.082   16.098  2608.73  452.316   0.0000   0.0000  2608.73  452.316  ?   ?   178.082   16.098 0.000000 16.09819 
1 1 1    5    7    5 o  293.264   15.944  7058.12  742.988  7158.77  1077.58  6966.91  1025.82  290.680   23.441  287.353   22.563 3.327606 32.53550 
1 1 1    5    7    6 o   52.039   15.277  226.338  135.121  156.979  178.673  318.998  206.517   48.120   17.705   61.743   19.059 -13.62310 26.01378 
1 1 1    5    7    7 o  166.080   10.855  2246.57  285.976  2663.20  500.441  2044.55  348.481  177.870   17.882  157.299   14.037 20.57095 22.73304 
1 1 1    5    7    8 o   51.136   15.581  220.148  138.562  253.638  200.860  189.741  191.395   55.885   18.927   50.749   18.377 5.135727 26.38024 
1 1 1    5    7    9 o   37.178   16.194 -12.1047  180.055 -12.1047  180.055   0.0000   0.0000   37.178   16.194  ?   ?  0.000000 16.19379 
1 1 1    5    7   10 o  145.349   10.400  1747.89  239.517  2102.27  412.904  1568.17  294.046  155.065   16.971  135.813   13.764 19.25153 21.85126 
1 1 1    5    7   11 o  103.590   10.952  902.531  178.215  947.078  245.350  852.776  259.296  103.733   15.287   97.054   17.389 6.679451 23.15293 
1 1 1    5    7   12 o   61.429   20.226  358.670  229.635   0.0000   0.0000  358.670  229.635  ?   ?    61.429   20.226 0.000000 20.22592 
1 1 1    5    7   13 o   84.801   11.987  622.530  157.622  718.641  208.137  493.293  241.355   89.251   15.163   70.538   20.335 18.71301 25.36631 
1 1 1    5    7   14 o   66.730   13.801  402.120  142.040  418.340  169.611  364.035  259.896   66.795   16.107   60.542   21.473 6.253250 26.84291 
1 1 1    5    7   15 f   58.938   14.064  319.660  130.366  325.746  150.741  301.602  259.666   58.661   15.770   56.023   21.196 2.637783 26.41875 
1 1 1    5    7   16 o   39.051   14.554  119.688  121.463  128.689  135.061   81.619  277.770   40.527   15.297   45.766   20.019 -5.239670 25.19459 
1 1 1    5    7   17 o   34.080   13.811   66.838  116.849   27.949  128.333  255.426  282.605   32.446   13.897   52.513   21.405 -20.06713 25.52075 
1 1 1    5    7   18 o   61.430   21.457  459.881  258.779   0.0000   0.0000  459.881  258.779  ?   ?    61.430   21.457 0.000000 21.45738 
1 1 1    5    7   19 f   38.506   14.245  139.783  115.940  129.258  134.633  169.986  228.072   38.148   15.035   43.103   18.496 -4.954674 23.83624 
1 1 1    5    8    0 o  196.199   16.884  3165.60  523.223   0.0000   0.0000  3165.60  523.223  ?   ?   196.199   16.884 0.000000 16.88400 
1 1 1    5    8    1 o  353.845   18.910 10330.64  1063.39  9974.80  1392.55 10828.39  1646.97  342.934   25.644  354.093   29.428 -11.15903 39.03342 
1 1 1    5    8    2 o  183.827   16.770  2788.39  486.291   0.0000   0.0000  2788.39  486.291  ?   ?   183.827   16.770 0.000000 16.76977 
1 1 1    5    8    3 o  227.785   13.049  4224.93  472.119  4046.82  607.929  4495.57  749.404  221.168   17.373  231.583   20.500 -10.41515 26.87134 
1 1 1    5    8    4 o  109.552   11.049  980.386  190.426  937.322  244.886  1046.26  302.867  106.078   14.883  111.287   17.652 -5.208534 23.08864 
1 1 1    5    8    5 o   45.618   16.449  147.457  153.106  144.704  203.543  151.045  232.357   48.847   18.697   51.179   19.873 -2.332520 27.28619 
1 1 1    5    8    6 o  143.405   10.871  1680.68  246.813  1795.79  366.587  1585.24  333.805  146.287   15.971  137.558   15.483 8.728714 22.24367 
1 1 1    5    8    7 o   92.512   12.417  715.316  178.594  784.896  261.885  654.825  244.184   94.813   17.975   86.287   18.309 8.526009 25.65763 
1 1 1    5    8    8 o   77.385   19.025  540.281  233.173  540.281  233.173   0.0000   0.0000   77.385   19.025  ?   ?  0.000000 19.02472 
1 1 1    5    8    9 o  118.270   11.105  1167.38  207.038  1516.95  356.952  990.163  254.157  130.958   17.529  106.710   15.376 24.24773 23.31690 
1 1 1    5    8   10 o  227.928   13.641  4446.29  493.624  5645.07  997.380  4057.39  568.078  235.144   27.088  214.025   16.775 21.11903 31.86146 
1 1 1    5    8   11 o  105.382   18.004  1026.75  291.762   0.0000   0.0000  1026.75  291.762  ?   ?   105.382   18.004 0.000000 18.00447 
1 1 1    5    8   12 o  145.853   11.433  1811.11  263.855  2226.65  445.677  1586.86  327.398  154.448   18.457  132.811   15.763 21.63687 24.27207 
1 1 1    5    8   13 o   60.188   16.745  342.789  166.625  389.074  211.369  266.808  270.816   62.924   19.258   55.094   21.438 7.829910 28.81797 
1 1 1    5    8   14 o   50.029   16.384  231.976  150.752  266.970  181.067  152.914  272.160   53.095   17.970   48.889   20.558 4.206047 27.30491 
1 1 1    5    8   15 o   45.108   16.937  170.068  165.108  170.068  165.108   0.0000   0.0000   45.108   16.937  ?   ?  0.000000 16.93718 
1 1 1    5    8   16 o   31.555   13.884  -1.2779  135.352   8.1701  152.816 -35.6719  291.568   33.740   14.801   41.954   19.235 -8.214928 24.27044 
1 1 1    5    8   17 o   47.536   20.193  194.618  266.906   0.0000   0.0000  194.618  266.906  ?   ?    47.536   20.193 0.000000 20.19307 
1 1 1    5    8   18 o   40.914   15.105  159.910  130.239  140.639  152.530  211.771  250.218   39.994   15.927   46.226   19.590 -6.231300 25.24706 
1 1 1    5    8   19 o   26.951   11.684   24.111   92.858   41.736  126.865   3.7721  136.283   30.860   13.513   29.558   13.397 1.302084 19.02824 
1 1 1    5    9    0 o  287.029   12.520  6684.86  573.167  6526.53  666.350  7135.19  1123.80  282.267   14.853  288.687   24.642 -6.419708 28.77206 
1 1 1    5    9    1 o  272.350   15.079  6091.30  652.483  5761.32  820.108  6660.43  1077.04  262.159   19.758  278.439   24.501 -16.27982 31.47477 
1 1 1    5    9    2 o  171.502   11.346  2394.00  308.607  2263.23  394.661  2599.79  495.088  165.440   15.123  176.218   17.861 -10.77808 23.40370 
1 1 1    5    9    3 o  113.140   11.796  1051.47  209.740  1027.56  285.310  1079.59  309.385  110.249   16.752  112.664   17.809 -2.414833 24.44931 
1 1 1    5    9    4 o   80.231   14.796  546.718  182.369  484.188  238.685  634.420  282.677   74.261   19.792   84.618   21.035 -10.35761 28.88226 
1 1 1    5    9    5 o   68.602   16.292  409.363  175.624  372.734  231.700  458.824  269.246   65.426   20.187   71.881   21.679 -6.455513 29.62252 
1 1 1    5    9    6 o  109.808   17.233  1047.88  291.885  1047.88  291.885   0.0000   0.0000  109.808   17.233  ?   ?  0.000000 17.23250 
1 1 1    5    9    7 o   58.974   17.058  308.336  169.572  265.669  223.421  366.312  260.435   56.527   19.924   64.170   21.552 -7.643208 29.35105 
1 1 1    5    9    8 o  107.841   12.337  985.385  208.386  998.293  289.303  971.466  300.416  105.370   17.851  103.203   18.948 2.167274 26.03258 
1 1 1    5    9    9 o   39.330   16.715   40.021  183.041  164.702  252.228 -98.6912  266.041   50.472   20.348   40.383   18.463 10.08856 27.47594 
1 1 1    5    9   10 o   43.057   17.179  115.732  177.759   50.687  247.931  184.538  254.996   44.312   19.151   51.110   20.511 -6.798676 28.06208 
1 1 1    5    9   11 o  103.166   13.842  937.894  222.025  1324.28  358.248  696.935  282.907  117.531   19.815   83.464   21.208 34.06701 29.02415 
1 1 1    5    9   12 o   86.118   15.995  684.069  211.624  884.481  302.806  492.724  295.877   94.096   20.735   68.462   22.972 25.63395 30.94589 
1 1 1    5    9   13 o   83.639   15.354  645.255  197.285  664.174  256.313  617.755  309.029   81.181   19.939   75.140   23.335 6.041367 30.69340 
1 1 1    5    9   14 o   61.487   20.301  386.310  231.289  386.310  231.289   0.0000   0.0000   61.487   20.301  ?   ?  0.000000 20.30124 
1 1 1    5    9   15 o  102.976   13.865  961.579  221.944  1122.67  296.293  755.630  335.013  107.314   17.944   80.847   24.137 26.46692 30.07636 
1 1 1    5    9   16 o   40.014   18.314  -4.7817  262.720   0.0000   0.0000  -4.7817  262.720  ?   ?    40.014   18.314 0.000000 18.31351 
1 1 1    5    9   17 o   33.297   14.299   47.468  136.507   89.668  166.899 -37.8099  237.256   37.667   15.983   36.434   16.932 1.233265 23.28420 
1 1 1    5    9   18 o   26.810   11.918   5.4660  102.242   38.907  136.905 -36.7043  153.738   31.607   13.933   29.377   13.645 2.229891 19.50180 
1 1 1    5   10    0 o  195.684   9.7130  3098.17  303.163  3231.39  395.991  2909.52  471.233  198.523   12.571  186.771   15.972 11.75258 20.32537 
1 1 1    5   10    1 o   99.842   7.7909  807.726  123.088  791.817  134.658  888.545  303.508   98.668   8.6436  100.942   19.557 -2.274361 21.38213 
1 1 1    5   10    2 o   37.356   16.060   0.8445  172.521   45.265  227.110 -59.7594  265.276   44.627   18.774   43.303   19.226 1.323708 26.87162 
1 1 1    5   10    3 o   77.750   15.526  522.060  185.798  413.788  236.843  695.309  299.596   68.324   20.272   87.585   21.585 -19.26024 29.61143 
1 1 1    5   10    4 o  117.142   16.856  1187.71  305.875  1187.71  305.875   0.0000   0.0000  117.142   16.856  ?   ?  0.000000 16.85599 
1 1 1    5   10    5 o   78.961   15.834  547.384  192.479  555.565  256.211  536.786  291.627   77.657   20.415   75.727   22.500 1.929787 30.38155 
1 1 1    5   10    6 o  122.311   12.390  1262.48  238.383  1215.35  313.050  1327.53  367.771  117.078   17.283  120.656   19.797 -3.578293 26.27985 
1 1 1    5   10    7 o   35.384   15.978 -63.7298  191.796 -72.8233  249.452 -50.5812  299.958   40.116   18.158   44.629   20.082 -4.512932 27.07432 
1 1 1    5   10    8 o  116.447   21.178  1302.33  378.867   0.0000   0.0000  1302.33  378.867  ?   ?   116.447   21.178 0.000000 21.17834 
1 1 1    5   10    9 o   86.607   16.448  686.539  218.905  851.963  320.272  541.501  299.889   92.218   22.069   72.692   23.047 19.52629 31.90930 
1 1 1    5   10   10 o   48.730   18.921  183.427  210.612  281.522  287.203   69.303  309.779   56.801   22.084   48.276   21.128 8.524548 30.56310 
1 1 1    5   10   11 o   78.894   19.089  610.555  237.606  811.235  334.555  406.308  337.515   87.063   23.531   63.184   24.102 23.87952 33.68436 
1 1 1    5   10   12 o   62.010   19.780  387.165  220.625  386.391  284.067  388.342  350.244   61.310   22.359   61.615   24.261 -0.3053627 32.99292 
1 1 1    5   10   13 o   39.721   17.442   25.095  212.673 -19.7301  266.380  103.894  353.186   41.585   18.799   50.194   22.239 -8.609306 29.12031 
1 1 1    5   10   14 o   60.939   19.133  379.889  207.126  507.845  269.243  194.374  324.191   68.108   21.864   51.614   22.097 16.49405 31.08584 
1 1 1    5   10   15 o   48.591   20.191  213.397  257.911   0.0000   0.0000  213.397  257.911  ?   ?    48.591   20.191 0.000000 20.19111 
1 1 1    5   10   16 o   37.017   15.438   91.219  151.572  178.197  209.974  -3.4168  219.023   44.285   18.295   36.622   16.746 7.663349 24.80190 
1 1 1    5   10   17 o   58.085   13.529  343.697  123.009  449.963  177.848  246.240  170.318   62.138   17.304   45.952   17.212 16.18571 24.40711 
1 1 1    5   11    0 o  198.798   9.8441  3223.46  312.143  3170.79  367.480  3359.89  591.487  195.892   11.816  196.308   19.134 -0.4166565 22.48827 
1 1 1    5   11    1 o  149.616   17.326  1938.87  405.827  1938.87  405.827   0.0000   0.0000  149.616   17.326  ?   ?  0.000000 17.32635 
1 1 1    5   11    2 o   80.089   21.531  596.293  280.982  596.293  280.982   0.0000   0.0000   80.089   21.531  ?   ?  0.000000 21.53088 
1 1 1    5   11    3 o  110.080   12.948  1026.46  222.993  1012.11  301.374  1043.82  331.494  106.273   18.448  106.845   20.191 -0.5718002 27.35031 
1 1 1    5   11    4 o   85.654   16.184  652.000  213.006  588.082  277.852  743.110  331.732   78.541   21.535   87.249   23.369 -8.707939 31.77851 
1 1 1    5   11    5 o   60.055   19.557  330.380  214.923  337.696  274.707  318.836  345.088   61.290   22.040   61.878   24.166 -0.5881500 32.70730 
1 1 1    5   11    6 o   51.564   22.637   66.645  358.036   0.0000   0.0000   66.645  358.036  ?   ?    51.564   22.637 0.000000 22.63697 
1 1 1    5   11    7 o   49.867   18.982  197.067  209.072  248.760  272.429  122.998  326.104   55.156   21.491   51.588   22.127 3.567825 30.84527 
1 1 1    5   11    8 o  100.887   15.888  921.706  247.209  921.063  317.979  922.689  393.044   96.497   21.235   92.073   25.754 4.424042 33.38020 
1 1 1    5   11    9 o   42.007   18.366   30.718  233.534 -34.9159  300.748  130.396  370.629   43.954   19.913   52.970   23.148 -9.016056 30.53465 
1 1 1    5   11   10 o   55.053   20.651  279.784  245.338  528.250  326.788 -41.1511  371.400   69.629   24.124   47.241   21.677 22.38882 32.43279 
1 1 1    5   11   11 o   51.863   21.932  186.245  312.591  186.245  312.591   0.0000   0.0000   51.863   21.932  ?   ?  0.000000 21.93229 
1 1 1    5   11   12 o   79.001   20.006  635.290  252.355  668.645  333.233  590.440  386.412   76.834   24.288   70.777   26.037 6.056465 35.60673 
1 1 1    5   11   13 o   40.443   17.818   37.162  223.615   46.362  286.277   22.762  358.136   44.343   19.811   46.916   21.438 -2.573105 29.19050 
1 1 1    5   11   14 f   50.822   20.029  265.019  238.908   0.0000   0.0000  265.019  238.908  ?   ?    50.822   20.029 0.000000 20.02912 
1 1 1    5   11   15 o   30.704   14.013 -30.3307  152.396   22.787  229.283 -72.3681  203.973   38.135   17.320   33.238   15.531 4.896606 23.26349 
1 1 1    5   11   16 o   25.910   11.797 -21.2731  107.215 -27.8270  153.204 -14.9825  150.094   29.825   13.771   30.120   13.806 -0.2954350 19.50022 
1 1 1    5   12    0 o   51.101   8.8372  219.277   69.423  186.595   70.847  1008.05  348.051   46.812   9.8028  103.200   21.826 -56.38808 23.92662 
1 1 1    5   12    1 o  177.800   10.067  2618.21  284.322  2580.06  337.245  2711.98  528.673  175.025   12.156  172.525   19.557 2.500183 23.02717 
1 1 1    5   12    2 o   85.557   12.796  630.258  169.259  867.313  202.547   81.538  308.160  100.527   12.932   49.914   21.462 50.61323 25.05671 
1 1 1    5   12    3 o   38.940   17.413 -38.7261  221.705   38.850  290.477 -146.9799  343.138   46.942   20.504   44.352   20.525 2.590424 29.01194 
1 1 1    5   12    4 o  120.943   23.054  1450.29  428.494   0.0000   0.0000  1450.29  428.494  ?   ?   120.943   23.054 0.000000 23.05410 
1 1 1    5   12    5 o   42.158   17.965   58.036  212.478  109.097  273.620 -19.5269  337.234   48.305   20.479   47.130   21.243 1.174595 29.50650 
1 1 1    5   12    6 o  131.483   14.080  1519.18  290.694  1475.49  377.533  1582.80  455.588  124.435   19.676  124.440   23.821 -0.5905151E-02 30.89616 
1 1 1    5   12    7 o  104.550   17.686  1021.47  284.408  957.646  359.429  1128.36  465.129   95.557   23.698   98.562   28.175 -3.005142 36.81610 
1 1 1    5   12    8 o   63.862   21.989  416.833  271.279  594.342  348.625  144.378  431.912   73.167   24.934   55.145   24.506 18.02127 34.96035 
1 1 1    5   12    9 o   44.265   19.275   64.050  254.938   57.987  311.837   76.270  442.696   47.083   20.877   53.070   24.089 -5.986465 31.87679 
1 1 1    5   12   10 o  103.441   24.319  1172.26  394.490  1172.26  394.490   0.0000   0.0000  103.441   24.319  ?   ?  0.000000 24.31933 
1 1 1    5   12   11 o   62.334   21.759  408.818  266.083  543.858  344.825  210.064  418.335   68.883   24.702   55.455   24.404 13.42761 34.72375 
1 1 1    5   12   12 o   43.050   18.612   92.256  234.301  -1.0292  320.335  199.577  343.589   43.963   20.158   51.348   22.368 -7.384888 30.11087 
1 1 1    5   12   13 o   44.484   18.085  170.311  201.092   0.0000   0.0000  170.311  201.092  ?   ?    44.484   18.085 0.000000 18.08543 
1 1 1    5   12   14 o   34.550   14.926   53.115  150.479  166.247  263.296  -1.7633  183.379   44.746   19.534   34.212   15.519 10.53341 24.94819 
1 1 1    5   12   15 o   33.276   13.348   90.354  107.930  105.195  156.359   76.847  149.167   36.412   15.461   34.479   14.878 1.932999 21.45737 
1 1 1    5   13    0 o  168.430   10.817  2384.87  289.064  2262.42  331.135  2777.01  592.568  162.299   12.898  168.374   22.638 -6.075272 26.05471 
1 1 1    5   13    1 o   51.337   10.166  226.586   80.295  245.427   82.914 -57.4994  321.960   53.505   10.086   45.118   20.504 8.386616 22.85009 
1 1 1    5   13    2 f   82.550   11.616  585.961  148.721  677.609  165.857  209.902  335.970   88.635   12.044   55.311   23.019 33.32473 25.97938 
1 1 1    5   13    3 o   65.121   10.163  361.671  102.113  389.556  107.160   86.334  336.725   67.590   10.262   50.412   22.046 17.17850 24.31784 
1 1 1    5   13    4 o   59.123   21.036  332.261  249.596  334.932  322.420  328.266  394.292   60.266   23.408   61.352   25.177 -1.085266 34.37727 
1 1 1    5   13    5 o   61.210   21.723  368.840  266.024  317.942  335.637  454.841  436.283   59.294   23.622   66.465   26.774 -7.170521 35.70473 
1 1 1    5   13    6 o   56.764   21.456  301.504  265.941  281.766  331.531  337.127  445.381   57.085   23.217   61.546   26.112 -4.460533 34.94031 
1 1 1    5   13    7 o   48.248   20.474  133.987  273.900  171.693  341.622   66.125  458.300   52.492   22.584   53.381   24.338 -0.8893547 33.20181 
1 1 1    5   13    8 o   78.243   25.681  715.795  370.308  715.795  370.308   0.0000   0.0000   78.243   25.681  ?   ?  0.000000 25.68073 
1 1 1    5   13    9 o   58.717   22.156  345.573  283.265  519.145  354.666   39.810  470.731   67.711   24.939   52.682   24.259 15.02807 34.79190 
1 1 1    5   13   10 o   56.758   21.630  327.682  271.651  365.580  346.206  266.970  438.193   59.107   23.836   56.753   24.976 2.353691 34.52478 
1 1 1    5   13   11 o   40.489   18.302   17.527  252.438   0.0000   0.0000   17.527  252.438  ?   ?    40.489   18.302 0.000000 18.30230 
1 1 1    5   13   12 o   33.454   14.670   26.047  149.974   31.835  295.049   24.031  174.150   42.043   19.303   35.165   15.597 6.877617 24.81647 
1 1 1    5   13   13 f   27.548   12.834 -63.4633  137.679  137.469  253.049 -147.9554  164.092   42.495   18.827   27.145   13.037 15.35030 22.90018 
1 1 1    5   13   14 o   23.783   10.990 -39.7075   97.857 -53.8005  136.676 -24.8841  140.172   27.204   12.712   28.714   13.228 -1.510653 18.34603 
1 1 1    5   14    0 o   26.295   10.096   41.742   59.458   41.982   60.380   34.046  341.531   26.439   10.168   48.547   21.668 -22.10786 23.93507 
1 1 1    5   14    1 o   69.117   9.6138  405.144  103.116  416.761  107.272  263.881  374.072   70.003   9.8822   57.944   24.217 12.05873 26.15563 
1 1 1    5   14    2 o  107.080   11.039  980.601  185.845  1062.67  208.082  657.020  413.185  110.881   11.955   75.294   27.036 35.58688 29.56067 
1 1 1    5   14    3 o   25.612   10.586   21.685   70.350   27.910   71.358 -194.1306  420.157   26.341   10.748   46.047   21.756 -19.70585 24.26667 
1 1 1    5   14    4 f   41.338   18.825 -47.7246  273.211 -114.2184  349.842   56.231  437.427   44.040   20.498   52.494   23.873 -8.453800 31.46556 
1 1 1    5   14    5 o   63.005   22.707  416.732  291.736  239.493  357.655  769.125  504.309   55.363   23.439   76.623   29.406 -21.26003 37.60474 
1 1 1    5   14    6 o   84.065   26.324  839.769  392.353  839.769  392.353   0.0000   0.0000   84.065   26.324  ?   ?  0.000000 26.32360 
1 1 1    5   14    7 o   57.702   22.461  325.017  297.381  339.810  383.891  302.821  470.249   59.532   24.677   59.665   26.074 -0.1330681 35.90014 
1 1 1    5   14    8 o   40.557   18.676 -62.8002  279.018  -0.6706  354.432 -164.0517  452.464   46.406   21.251   46.846   22.264 -0.4406815 30.77771 
1 1 1    5   14    9 o   58.666   20.318  375.708  231.782  431.266  363.424  337.615  300.927   60.019   24.345   55.863   22.330 4.156467 33.03528 
1 1 1    5   14   10 o   34.337   14.752   45.351  145.391   51.492  321.197   43.769  163.051   44.091   20.205   35.559   15.450 8.531441 25.43473 
1 1 1    5   14   11 o   33.993   14.550   53.955  140.491  310.950  307.279 -13.9663  157.969   51.522   21.764   31.865   14.434 19.65738 26.11576 
1 1 1    5   14   12 o   28.700   12.741   11.204  116.493   25.624  184.269   1.6047  150.351   34.245   15.543   30.999   14.058 3.246216 20.95753 
1 1 1    5   15    0 o   87.622   10.709  660.174  146.560  710.985  156.985  315.259  409.012   90.749   11.075   59.382   25.099 31.36637 27.43366 
1 1 1    5   15    1 o   77.227   11.206  518.498  133.998  551.289  141.651  239.411  413.251   79.497   11.506   56.670   24.609 22.82709 27.16563 
1 1 1    5   15    2 o   41.042   19.077 -108.0035  301.329 -326.8840  411.697  144.541  442.225   42.461   20.459   54.473   24.459 -12.01195 31.88737 
1 1 1    5   15    3 o   50.305   22.833   51.654  397.752   51.654  397.752   0.0000   0.0000   50.305   22.833  ?   ?  0.000000 22.83350 
1 1 1    5   15    4 f   94.373   11.319  772.580  166.986  813.892  179.513  507.194  454.989   96.483   11.918   66.425   27.127 30.05751 29.62984 
1 1 1    5   15    5 o   40.509   18.939 -126.3928  304.051 -36.2897  396.544 -254.9386  473.642   47.663   22.060   46.396   22.248 1.267944 31.33055 
1 1 1    5   15    6 o   46.759   20.296  118.116  280.880   8.4627  365.443  276.400  439.063   46.795   21.484   56.729   24.982 -9.933693 32.94918 
1 1 1    5   15    7 o   43.984   18.208  144.732  208.602  130.315  343.473  153.158  262.574   48.267   21.622   46.425   19.882 1.842220 29.37357 
1 1 1    5   15    8 o   39.708   15.439  130.933  140.370  269.653  336.070  101.618  154.491   51.737   22.329   38.362   15.753 13.37498 27.32650 
1 1 1    5   15    9 o   27.062   12.474 -51.7731  124.876 -23.9574  304.393 -57.4018  136.929   40.383   18.903   28.092   12.988 12.29085 22.93501 
1 1 1    5   15   10 o   37.167   14.599  123.176  126.544  202.260  230.598   89.098  151.373   44.193   18.771   35.926   15.231 8.266373 24.17323 
1 1 1    5   16    0 o   65.599   10.381  372.998  105.005  374.885  108.099  341.436  442.070   65.612   10.698   59.970   25.743 5.642475 27.87735 
1 1 1    5   16    1 o   32.940   12.033   82.537   82.320   78.024   83.691  216.893  456.634   32.561   12.091   56.269   25.088 -23.70737 27.85020 
1 1 1    5   16    2 o   52.657   12.075  249.951   99.255  252.598  101.789  198.764  447.623   52.837   12.307   55.208   24.711 -2.370552 27.60622 
1 1 1    5   16    3 o   77.527   11.745  533.148  140.687  587.414  149.677  121.697  412.146   81.340   11.888   51.363   23.286 29.97721 26.14523 
1 1 1    5   16    4 o   64.177   11.335  368.607  111.787  424.012  121.123   50.183  290.374   68.870   11.427   43.758   19.718 25.11229 22.78998 
1 1 1    5   16    5 o   75.224   10.191  497.645  119.130  635.152  156.262  306.804  184.088   83.652   12.060   53.899   18.120 29.75359 21.76618 
1 1 1    5   16    6 o   28.889   12.970 -16.3052  124.313 -79.6602  254.396   3.5688  142.483   36.703   17.212   31.667   14.074 5.035892 22.23344 
1 1 1    5   16    7 o   27.709   12.587 -28.2500  121.148   86.741  270.689 -57.0523  135.473   42.106   19.000   27.873   12.898 14.23298 22.96461 
1 1 1    5   16    8 o   27.943   12.573  -6.9768  117.530 -79.0749  221.758   21.185  138.596   33.179   15.715   31.260   13.887 1.918526 20.97176 
1 1 1    5   16    9 o   28.855   12.467   34.222  105.013 -49.8171  154.390  106.577  143.256   28.869   13.497   35.848   14.985 -6.979309 20.16702 
1 1 1    5   17    0 f   30.953   11.533   72.484   76.266   57.733   79.507  242.419  269.866   29.687   11.598   50.275   20.753 -20.58790 23.77353 
1 1 1    5   17    1 o   50.772   12.099  239.249   96.593  298.350  109.894   38.468  202.553   56.594   12.507   38.004   16.840 18.59073 20.97636 
1 1 1    5   17    2 o   34.045   11.804  100.063   78.240  139.907   91.590  -7.5173  150.496   38.995   12.770   31.882   14.295 7.113262 19.16871 
1 1 1    5   17    3 o   31.829   11.374   84.307   73.045  128.000   85.532 -33.4201  140.398   37.411   12.345   29.582   13.481 7.828556 18.27935 
1 1 1    5   17    4 o   33.897   11.322  102.621   71.862  106.278   84.623   93.163  136.084   34.717   12.259   36.159   14.809 -1.441975 19.22511 
1 1 1    5   17    5 o   76.160   9.1392  512.364  108.803  422.221  125.579  783.757  217.897   66.577   12.278   86.079   16.470 -19.50149 20.54326 
1 1 1    5   17    6 o   31.941   11.722   90.229   78.254  148.048   95.741 -26.1361  135.823   38.532   13.067   28.423   13.067 10.10832 18.47945 
1 1 1    5   18    0 o   46.930   11.282  206.744   83.407  283.974  100.830   39.371  148.435   54.807   11.877   33.411   14.624 21.39589 18.83939 
1 1 1    5   18    1 o   48.264   11.217  219.887   84.706  325.794  104.012   11.316  145.964   58.837   11.495   31.506   14.106 27.33109 18.19680 
1 1 1    5   18    2 o   38.491   11.467  142.834   75.669  182.450   90.245   49.037  138.861   42.851   12.458   32.563   14.201 10.28824 18.89135 
1 1 1    5   18    3 o   34.570   14.694   87.960  141.498   0.0000   0.0000   87.960  141.498  ?   ?    34.570   14.694 0.000000 14.69440 
1 1 1    6  -19    0 o   29.254   9.9247   83.982   55.232   45.606   94.475  103.909   68.078   27.146   11.777   31.754   11.011 -4.608032 16.12249 
1 1 1    6  -19    1 o   57.740   7.9249  305.050   71.060  628.648  164.125  230.396   78.832   73.526   14.510   47.657   10.640 25.86933 17.99301 
1 1 1    6  -19    2 o   32.041   9.3600  100.524   50.832  108.624   80.026   95.046   65.814   32.319   11.855   30.791   10.817 1.527706 16.04873 
1 1 1    6  -19    3 o   20.766   8.6728   21.010   47.929   59.168   76.483  -3.6654   61.504   27.224   11.120   20.423   9.1493 6.800722 14.40043 
1 1 1    6  -19    4 o   51.820   7.9768  246.798   63.817  320.261  105.402  204.282   80.185   54.332   12.432   44.057   11.343 10.27461 16.82887 
1 1 1    6  -19    5 o   36.906   9.3052  133.901   54.763  167.432   85.690  110.752   71.200   38.601   12.328   32.479   11.260 6.122330 16.69682 
1 1 1    6  -19    7 o   26.461   10.404   63.083   64.327 -78.6277  141.600   99.933   72.208   24.522   11.860   30.742   11.264 -6.220350 16.35635 
1 1 1    6  -19    8 o   22.620   9.9788   17.378   70.353   4.5639  121.489   23.844   86.295   25.951   12.079   24.486   10.913 1.464806 16.27872 
1 1 1    6  -18    0 f   58.963   7.5356  303.737   69.250  552.631  141.971  226.030   79.327   75.004   12.293   48.796   10.503 26.20858 16.16910 
1 1 1    6  -18    1 o   39.332   9.1273  142.550   56.155  244.657   98.462   93.327   68.363   49.261   12.508   31.836   11.034 17.42461 16.67951 
1 1 1    6  -18    2 o   19.024   8.2881   0.3348   47.185  -7.3704   76.831   5.0010   59.789   22.974   10.264   21.518   9.3522 1.456306 13.88560 
1 1 1    6  -18    3 o   53.495   7.7886  251.895   64.507  382.817  117.991  196.082   77.039   62.226   12.324   45.155   10.835 17.07007 16.40959 
1 1 1    6  -18    4 o   40.342   11.685  161.465   79.523  232.622   96.522   11.105  140.309   47.897   12.501   30.180   13.643 17.71745 18.50444 
1 1 1    6  -18    5 o   61.504   11.818  370.796  111.726  725.164  175.453  129.095  144.902   84.219   13.518   36.930   15.221 47.28928 20.35767 
1 1 1    6  -18    6 o   66.246   7.2702  382.220   75.557  579.140  146.551  310.925   88.181   76.077   12.512   57.663   9.9469 18.41381 15.98439 
1 1 1    6  -18    7 o   79.393   7.9067  558.048   98.793  723.802  172.227  476.762  120.608   83.552   13.375   70.103   11.160 13.44863 17.41939 
1 1 1    6  -18    8 f   20.314   8.6158   13.242   48.466   8.9030   68.232   17.660   68.854   22.681   9.9215   23.465   10.117 -0.7832108 14.17002 
1 1 1    6  -18    9 o   46.017   8.5707  196.092   60.593  268.995   93.105  142.528   79.806   51.226   11.657   36.860   11.911 14.36558 16.66616 
1 1 1    6  -18   10 o   24.298   10.372   31.098   71.047 -10.3000  219.111   35.962   75.105   31.170   14.995   25.067   10.681 6.103203 18.41040 
1 1 1    6  -18   11 o   79.010   13.091  706.934  159.198   0.0000   0.0000  706.934  159.198  ?   ?    79.010   13.091 0.000000 13.09071 
1 1 1    6  -17    0 o   24.326   9.1629   41.590   48.397   42.527   76.641   40.969   62.416   27.558   11.179   25.853   10.222 1.705055 15.14808 
1 1 1    6  -17    1 o   57.133   7.1829  277.449   64.010  343.222  105.912  239.600   80.343   61.137   11.277   51.520   10.138 9.617504 15.16389 
1 1 1    6  -17    2 o   34.328   9.3758  105.750   52.786  148.741   85.878   79.645   66.920   39.768   12.293   30.833   10.900 8.934877 16.42976 
1 1 1    6  -17    3 o   75.419   6.9118  478.927   82.221  599.788  148.123  425.104   98.848   80.664   11.867   69.701   9.1092 10.96374 14.96029 
1 1 1    6  -17    4 o   34.633   9.3185  107.854   52.605  140.629   83.039   85.883   67.989   38.728   12.107   31.623   11.001 7.104399 16.35884 
1 1 1    6  -17    5 o   20.804   8.5369   17.527   45.331   22.727   69.585   13.694   59.749   24.862   10.422   22.671   9.5880 2.191801 14.16139 
1 1 1    6  -17    6 o   40.329   8.6094  144.846   53.696  184.188   83.716  117.348   69.989   43.966   11.723   35.611   11.113 8.354988 16.15317 
1 1 1    6  -17    7 o   56.408   7.2112  273.107   63.396  319.384   98.741  240.652   82.690   58.567   10.973   50.959   10.522 7.607788 15.20265 
1 1 1    6  -17    8 o   41.631   11.463  167.859   78.529  177.196   81.626   51.768  287.825   42.661   11.662   39.385   18.418 3.275803 21.79995 
1 1 1    6  -17    9 o   39.210   9.2673  142.155   57.042  189.578   85.823  104.628   76.344   43.636   11.970   33.378   11.655 10.25834 16.70705 
1 1 1    6  -17   10 o   84.848   7.5925  628.795  101.667  741.798  168.028  563.534  127.693   86.196   12.593   77.221   10.651 8.975075 16.49309 
1 1 1    6  -17   11 o   77.058   7.5158  522.138   91.199  636.452  146.324  449.522  116.622   80.123   11.803   67.907   11.155 12.21557 16.24015 
1 1 1    6  -17   12 o   32.970   12.115  109.384   83.626   0.0000   0.0000  109.384   83.626  ?   ?    32.970   12.115 0.000000 12.11512 
1 1 1    6  -17   13 o   38.757   10.092  152.374   63.005  196.163   86.990  104.057   91.378   41.916   12.244   31.582   12.406 10.33364 17.43086 
1 1 1    6  -17   14 o   19.917   8.8189   5.6249   55.450   12.284   79.724  -0.6146   77.175   23.092   10.376   22.022   10.020 1.069881 14.42403 
1 1 1    6  -16    0 o   69.028   6.6871  397.954   72.703  428.978  114.718  377.129   93.988   69.403   10.708   65.903   9.1915 3.500076 14.11150 
1 1 1    6  -16    1 o   68.262   8.5731  400.305   91.285  545.891  363.369  390.498   94.309   63.252   24.771   67.153   9.0340 -3.901455 26.36716 
1 1 1    6  -16    2 o   68.621   8.7554  405.863   93.646  675.961  380.249  388.424   96.622   68.654   25.718   66.787   9.3245 1.866776 27.35627 
1 1 1    6  -16    3 o   49.793   7.3939  211.109   56.940  217.343   88.178  206.650   74.571   48.556   11.553   48.056   10.052 0.4999695 15.31367 
1 1 1    6  -16    4 o   70.013   6.6567  409.735   73.442  527.489  127.380  351.099   89.887   76.974   10.661   63.502   9.1376 13.47178 14.04133 
1 1 1    6  -16    5 o   64.724   6.3553  349.381   64.763  395.190  100.940  317.329   84.433   67.035   9.7243   60.338   9.0525 6.697227 13.28573 
1 1 1    6  -16    6 o   20.327   8.2680   17.394   42.053   7.1980   61.669   26.256   57.493   22.510   9.6375   23.755   9.6654 -1.245277 13.64921 
1 1 1    6  -16    7 o   43.410   8.0394  163.642   53.614  151.712   76.564  175.121   75.101   40.501   11.380   43.705   10.829 -3.203514 15.70905 
1 1 1    6  -16    8 o   40.217   8.6362  142.824   53.745  176.317   79.350  114.437   73.053   43.570   11.317   35.544   11.386 8.025684 16.05363 
1 1 1    6  -16    9 o   29.169   9.4286   73.663   50.005   72.771   70.175   74.582   71.273   30.168   11.096   30.452   11.185 -0.2843494 15.75559 
1 1 1    6  -16   10 o   74.975   9.9458  503.448  116.002  530.445  123.651  305.260  335.030   76.617   10.386   49.973   21.919 26.64336 24.25524 
1 1 1    6  -16   11 o   21.646   8.7719   23.699   47.134   6.2060   64.123   44.260   69.518   22.414   9.7133   26.592   10.696 -4.178011 14.44836 
1 1 1    6  -16   12 o   25.105   9.4248   48.699   51.119   56.719   69.627   39.321   75.292   27.598   10.833   26.414   10.937 1.183779 15.39397 
1 1 1    6  -16   13 o   33.967   11.495  113.002   74.089  111.048   76.641  140.883  289.518   33.720   11.683   39.657   18.521 -5.936356 21.89820 
1 1 1    6  -16   14 o   46.553   13.225  238.111  102.806   0.0000   0.0000  238.111  102.806  ?   ?    46.553   13.225 0.000000 13.22474 
1 1 1    6  -16   15 o   84.367   7.6467  646.830  101.782  857.654  185.077  555.424  121.865   86.466   13.890   74.254   10.589 12.21190 17.46611 
1 1 1    6  -15    0 o   55.175   6.7201  254.505   57.919  314.855   92.381  215.419   74.345   59.931   10.018   49.471   9.7686 10.45986 13.99219 
1 1 1    6  -15    1 o   50.542   7.1253  215.291   55.847  271.724   91.743  182.069   70.392   55.191   10.808   45.297   10.009 9.893948 14.73133 
1 1 1    6  -15    2 o   58.301   6.7473  283.914   61.585  356.743  103.544  244.048   76.607   63.545   10.589   52.886   9.4272 10.65864 14.17709 
1 1 1    6  -15    3 o   23.176   8.4092   38.859   40.108   55.670   63.155   27.496   51.922   27.969   10.480   23.254   9.2823 4.715389 13.99997 
1 1 1    6  -15    4 o   67.213   6.2253  374.249   65.982  459.598  110.112  326.433   82.417   72.724   9.7372   61.697   8.6096 11.02659 12.99766 
1 1 1    6  -15    5 f   91.897   6.4706  699.544   94.240  812.989  159.882  639.145  116.660   96.243   10.590   86.631   8.5545 9.611969 13.61379 
1 1 1    6  -15    6 o   50.040   9.6719  221.090   74.402  129.095  350.572  225.429   76.137   47.849   21.604   50.473   9.8107 -2.624126 23.72758 
1 1 1    6  -15    7 o   21.803   8.3065   30.273   40.056   27.146   59.799   32.818   53.947   24.246   9.8603   24.082   9.5091 0.1635723 13.69852 
1 1 1    6  -15    8 o   29.336   8.7596   74.828   44.120   78.079   61.584   71.399   63.238   30.511   10.478   29.737   10.587 0.7735806 14.89592 
1 1 1    6  -15    9 o   56.940   6.9007  273.365   61.392  285.850   87.661  261.347   86.005   56.625   10.075   53.921   10.377 2.703747 14.46318 
1 1 1    6  -15   10 o   24.830   8.9523   46.902   45.350   60.410   62.520   31.903   65.883   28.225   10.457   25.418   10.345 2.807364 14.70919 
1 1 1    6  -15   11 o   54.997   7.3608  257.790   62.950  293.066   92.847  227.779   85.639   56.876   10.625   49.733   11.080 7.142406 15.35118 
1 1 1    6  -15   12 o   48.665   10.565  217.453   79.655  198.520   81.476  626.941  378.920   46.103   11.192   62.593   25.044 -16.48914 27.43130 
1 1 1    6  -15   13 o   21.508   8.8758   19.399   49.346   32.014   65.529   2.8770   74.995   24.993   10.261   23.700   10.384 1.292383 14.59807 
1 1 1    6  -15   14 o   39.408   9.4452  144.683   58.595  157.467   80.605  130.358   85.328   39.765   11.832   36.317   12.336 3.447388 17.09315 
1 1 1    6  -15   15 o   71.094   11.554  497.442  126.520   0.0000   0.0000  497.442  126.520  ?   ?    71.094   11.554 0.000000 11.55402 
1 1 1    6  -15   16 o   29.385   10.068   82.831   56.846   98.285   76.728   64.027   84.637   31.463   11.598   28.378   11.657 3.085300 16.44411 
1 1 1    6  -15   17 o   36.049   10.318  136.712   62.336  217.137   99.159   84.161   80.154   42.112   13.241   29.002   11.547 13.11018 17.56855 
1 1 1    6  -14    0 o   59.869   5.9851  295.242   56.387  338.216   87.687  264.944   73.629   62.947   8.9889   55.769   8.5500 7.178261 12.40578 
1 1 1    6  -14    1 o   73.828   5.7248  446.498   66.886  475.133  103.270  425.806   87.786   74.867   8.8170   71.266   7.8533 3.601624 11.80737 
1 1 1    6  -14    2 o   69.388   8.3010  406.242   90.048  407.100   95.399  399.236  272.694   69.213   8.8437   60.918   21.954 8.294964 23.66829 
1 1 1    6  -14    3 o   54.595   9.1284  256.463   76.683  260.223   79.943  213.153  271.310   54.852   9.4802   50.676   20.850 4.176506 22.90444 
1 1 1    6  -14    4 o   46.261   6.4960  178.653   46.611  165.515   66.989  190.984   64.897   43.360   9.9034   46.989   8.9864 -3.629688 13.37280 
1 1 1    6  -14    5 o   72.533   6.0067  432.784   68.866  449.869  102.710  418.830   92.822   72.598   9.0677   70.321   8.4444 2.276794 12.39079 
1 1 1    6  -14    6 o   91.730   6.0795  691.528   88.446  706.435  133.183  679.768  118.298   90.956   9.3114   89.781   8.3569 1.175140 12.51159 
1 1 1    6  -14    7 o   40.323   7.2053  138.223   44.641  131.275   62.277  145.566   64.022   38.458   10.043   40.507   9.9753 -2.048115 14.15537 
1 1 1    6  -14    8 o   54.336   9.6153  258.242   80.283  162.995  351.799  263.474   82.459   49.672   22.093   54.811   9.7913 -5.138966 24.16532 
1 1 1    6  -14    9 o  107.807   7.3539  972.130  125.698  981.221  179.258  963.336  176.307  105.562   10.798  104.666   10.712 0.8956985 15.21013 
1 1 1    6  -14   10 o   27.560   8.8255   64.240   43.891   61.605   61.317   67.009   62.853   28.402   10.384   29.204   10.538 -0.8021851 14.79389 
1 1 1    6  -14   11 o   61.277   9.2233  328.185   87.352  321.193   90.859  413.544  317.464   60.291   9.7837   57.265   22.920 3.025894 24.92037 
1 1 1    6  -14   12 o   19.005   8.1783   1.4084   44.815   27.282   59.162 -33.4282   68.648   24.072   9.8007   20.539   9.3856 3.532303 13.56996 
1 1 1    6  -14   13 o   47.284   11.113  206.518   82.394  216.324   84.886   46.866  342.519   48.359   11.222   43.709   20.324 4.649986 23.21592 
1 1 1    6  -14   14 o   20.891   9.4528 -23.3123   67.534   0.0000   0.0000 -23.3123   67.534  ?   ?    20.891   9.4528 0.000000 9.452771 
1 1 1    6  -14   15 o   30.789   9.8091   86.274   54.272  100.724   74.120   69.574   79.686   33.057   11.487   29.865   11.627 3.191584 16.34428 
1 1 1    6  -14   16 o   35.453   12.525  124.837   88.345   0.0000   0.0000  124.837   88.345  ?   ?    35.453   12.525 0.000000 12.52543 
1 1 1    6  -14   17 o   28.671   10.155   75.865   58.104   70.506   75.784   83.508   90.506   28.787   11.301   30.700   12.255 -1.912785 16.67029 
1 1 1    6  -14   18 o   38.593   10.284  154.317   64.451  150.801   93.205  157.539   89.221   35.746   12.840   36.706   12.612 -0.9598885 17.99779 
1 1 1    6  -13    0 o   57.713   6.0354  273.690   54.737  370.600   91.078  218.898   68.485   66.259   8.8383   50.689   8.7891 15.57012 12.46449 
1 1 1    6  -13    1 o   61.605   5.6033  310.218   54.457  390.060   89.813  263.798   68.481   68.174   8.4399   56.088   7.8715 12.08510 11.54092 
1 1 1    6  -13    2 o   95.556   6.5253  748.282   98.860  841.371  157.539  687.812  126.972   99.587   10.056   90.555   8.9060 9.032310 13.43248 
1 1 1    6  -13    3 o   48.372   5.7821  192.586   43.727  174.050   60.985  212.198   62.731   45.067   8.7996   50.106   8.1276 -5.038410 11.97881 
1 1 1    6  -13    4 o   89.358   5.4985  650.029   77.988  661.378  112.882  639.665  107.872   89.130   8.0263   87.752   7.7879 1.378296 11.18359 
1 1 1    6  -13    5 o   40.209   9.0484  140.022   56.630  135.512   58.153  222.746  249.055   39.468   9.3764   51.362   20.384 -11.89391 22.43695 
1 1 1    6  -13    6 o   25.019   9.1579   44.122   47.717   32.428   48.674  332.737  241.816   23.555   9.1100   57.495   20.679 -33.94004 22.59640 
1 1 1    6  -13    7 o  104.459   5.9493  892.842   98.713  806.491  123.696  1044.28  163.808   98.282   7.9590  111.010   9.3381 -12.72810 12.26972 
1 1 1    6  -13    8 o   30.292   7.9315   79.060   38.773   68.564   52.817   91.329   57.101   28.971   9.7059   32.570   10.017 -3.598484 13.94769 
1 1 1    6  -13    9 o  100.850   6.5314  838.907  104.498  788.716  143.748  895.156  152.177   96.023   9.5106  102.406   9.4223 -6.382507 13.38772 
1 1 1    6  -13   11 o  120.741   7.8733  1225.50  150.798  1299.08  229.761  1169.82  199.871  120.232   12.147  115.201   11.012 5.030937 16.39559 
1 1 1    6  -13   12 o   71.891   6.5774  430.750   74.586  402.569  101.217  464.236  110.332   67.872   9.6188   72.881   9.7345 -5.008484 13.68509 
1 1 1    6  -13   13 f   55.870   7.1539  264.253   62.287  239.249   83.868  295.009   93.015   51.448   10.574   57.274   10.571 -5.826557 14.95191 
1 1 1    6  -13   14 o  107.755   7.6674  981.824  130.920  1134.87  218.716  896.370  163.433  110.822   12.597  100.666   10.325 10.15571 16.28777 
1 1 1    6  -13   15 o   45.841   8.5253  184.597   60.040  168.686   80.763  204.254   89.768   42.380   11.606   46.429   12.026 -4.048965 16.71298 
1 1 1    6  -13   16 f  102.930   7.5711  909.386  123.426  925.128  177.272  894.575  171.951   99.610   11.361   98.156   11.183 1.453880 15.94119 
1 1 1    6  -13   17 o   28.919   11.889   56.343   88.129   0.0000   0.0000   56.343   88.129  ?   ?    28.919   11.889 0.000000 11.88917 
1 1 1    6  -13   18 o   35.069   10.416  121.076   62.503  123.486   82.231  117.778   96.185   34.771   12.099   34.148   12.905 0.6227455 17.68910 
1 1 1    6  -13   19 o   51.423   9.6125  260.736   75.943  375.417  121.504  187.214   97.287   56.561   13.629   39.467   13.173 17.09359 18.95460 
1 1 1    6  -12    0 o  167.188   7.9347  2286.56  211.594  2514.45  309.942  2087.64  289.574  172.793   11.308  157.143   11.636 15.64963 16.22546 
1 1 1    6  -12    1 o   60.374   5.5817  296.745   53.142  441.684   94.182  229.046   64.367   73.007   8.2316   52.382   7.9541 20.62530 11.44666 
1 1 1    6  -12    2 o  112.519   5.8458  1026.25  104.553  1133.36  171.617  963.032  131.844  116.866   9.2832  108.354   7.6784 8.511841 12.04721 
1 1 1    6  -12    3 f  100.036   8.7298  828.731  137.896   0.0000   0.0000  828.731  137.896  ?   ?   100.036   8.7298 0.000000 8.729758 
1 1 1    6  -12    4 o  145.955   6.3073  1727.87  146.834  1835.06  228.537  1652.51  191.618  148.446   9.7055  141.527   8.5283 6.918991 12.92010 
1 1 1    6  -12    5 o   32.206   7.0546   87.737   35.237   99.886   51.580   77.105   48.251   34.155   9.2429   30.348   9.1830 3.806534 13.02918 
1 1 1    6  -12    6 o   24.651   7.6404   49.825   33.149   48.533   45.729   51.256   48.122   25.573   9.0140   26.235   9.2469 -0.6616497 12.91348 
1 1 1    6  -12    7 o  117.243   6.6141  1124.83  123.183  1059.26  176.092  1187.67  172.380  111.983   9.9629  119.133   9.1414 -7.150734 13.52122 
1 1 1    6  -12    8 o   40.786   9.2563  144.189   58.837  147.955   60.967   93.082  224.572   41.269   9.4636   43.766   18.553 -2.496639 20.82766 
1 1 1    6  -12    9 o   80.672   5.9621  533.140   76.173  468.173   99.184  626.559  118.936   74.554   8.4922   86.223   8.7702 -11.66891 12.20799 
1 1 1    6  -12   10 o   81.712   6.5062  550.693   84.094  524.185  110.753  586.782  129.227   78.545   9.0029   82.572   10.017 -4.027687 13.46817 
1 1 1    6  -12   11 o   53.532   9.6535  249.611   79.394   0.0000   0.0000  249.611   79.394  ?   ?    53.532   9.6535 0.000000 9.653532 
1 1 1    6  -12   12 o   43.316   7.6669  160.317   51.032  159.093   70.163  161.691   74.359   42.159   10.479   42.362   10.932 -0.2034569 15.14322 
1 1 1    6  -12   13 o   64.259   9.6293  360.470   95.655   0.0000   0.0000  360.470   95.655  ?   ?    64.259   9.6293 0.000000 9.629261 
1 1 1    6  -12   14 o   33.120   9.0341   97.038   49.046   94.952   65.736   99.659   73.661   32.973   10.820   33.848   11.462 -0.8748322 15.76191 
1 1 1    6  -12   15 o   39.859   9.2093  141.466   57.372  154.134   77.460  126.071   85.391   40.823   11.438   37.242   12.337 3.580841 16.82384 
1 1 1    6  -12   16 o   19.634   8.5402  -1.7810   49.935 -13.6005   66.104   13.927   76.206   21.451   9.5565   25.074   10.724 -3.622149 14.36397 
1 1 1    6  -12   17 o   78.322   7.2560  524.286   89.617  506.463  120.014  546.749  134.733   74.491   10.383   76.500   11.389 -2.008629 15.41199 
1 1 1    6  -12   18 o   51.699   13.213  277.226  109.364   0.0000   0.0000  277.226  109.364  ?   ?    51.699   13.213 0.000000 13.21284 
1 1 1    6  -12   19 o   45.433   10.274  201.055   72.704  257.215  102.298  143.736  103.348   48.971   12.912   36.569   13.464 12.40269 18.65470 
1 1 1    6  -12   20 o   21.029   9.2967   7.6847   61.388 -33.8834   91.130   42.218   83.061   21.928   10.289   25.771   11.112 -3.842569 15.14395 
1 1 1    6  -11    0 o   43.998   5.9851  158.740   40.912  183.380   61.379  139.041   54.880   46.776   8.5416   40.567   8.7396 6.209442 12.22042 
1 1 1    6  -11    1 o   89.408   5.7089  645.889   80.988  687.553  130.125  619.544  103.472   91.391   9.0454   87.142   7.5180 4.249245 11.76178 
1 1 1    6  -11    2 o   39.817   6.1071  130.626   37.548  109.282   53.094  151.980   53.107   35.916   9.2209   42.586   8.1146 -6.670521 12.28304 
1 1 1    6  -11    3 o   77.696   7.3730  493.204   90.277  625.071  221.565  466.954   98.855   83.775   17.159   75.321   8.3699 8.454048 19.09110 
1 1 1    6  -11    4 o  294.387   11.109  7172.77  521.636  7907.81  884.746  6781.12  645.826  298.973   18.646  282.489   14.381 16.48398 23.54759 
1 1 1    6  -11    5 o  131.853   6.4594  1405.50  135.847  1351.21  188.445  1464.23  196.012  128.054   9.2895  133.333   9.2745 -5.279099 13.12675 
1 1 1    6  -11    6 o   71.210   6.0142  412.452   67.671  466.547  105.334  374.434   88.304   74.917   8.9948   67.186   8.4255 7.731087 12.32459 
1 1 1    6  -11    7 o   70.987   5.5329  409.136   62.152  377.530   88.397  440.035   87.403   67.386   8.4073   73.076   7.6104 -5.689903 11.34019 
1 1 1    6  -11    8 o  183.248   8.2987  2760.36  242.560  2465.65  309.796  3227.23  389.927  170.592   11.452  194.005   12.671 -23.41296 17.07887 
1 1 1    6  -11    9 o   40.747   9.1316  142.994   57.879  141.127   59.727  171.775  234.507   40.407   9.4378   48.899   19.653 -8.491322 21.80209 
1 1 1    6  -11   10 o   36.497   7.4832  113.292   42.099  105.195   57.530  122.627   61.771   34.861   9.8892   37.491   10.102 -2.629456 14.13680 
1 1 1    6  -11   11 o   52.707   6.5482  230.687   53.864  216.243   73.016  247.932   79.783   49.961   9.5099   53.501   9.7069 -3.539268 13.58904 
1 1 1    6  -11   12 o   50.958   9.6238  226.073   75.355   0.0000   0.0000  226.073   75.355  ?   ?    50.958   9.6238 0.000000 9.623828 
1 1 1    6  -11   13 o  111.365   6.9852  1027.78  123.449  1017.80  182.402  1036.21  167.692  108.141   10.716  109.975   9.6576 -1.833992 14.42564 
1 1 1    6  -11   14 o   39.667   8.4834  137.173   52.050  135.111   70.907  139.582   76.647   38.699   10.979   39.232   11.503 -0.5331955 15.90164 
1 1 1    6  -11   15 o   27.446   9.2755   62.021   48.241   66.799   64.474   55.944   72.712   29.293   10.657   28.770   11.132 0.5222092 15.41102 
1 1 1    6  -11   16 o   33.492   11.233   98.011   70.751   98.529   72.194   85.440  355.618   33.608   11.347   45.827   21.096 -12.21881 23.95399 
1 1 1    6  -11   17 o   46.568   9.1583  192.361   65.601  238.436   91.107  142.753   94.537   50.634   11.538   39.088   12.983 11.54633 17.36879 
1 1 1    6  -11   18 o   23.625   9.6984   27.062   58.536   62.954   75.501 -27.0222   92.680   29.064   11.317   24.055   10.959 5.008812 15.75291 
1 1 1    6  -11   19 o   35.866   10.956  124.951   68.443  141.858   87.388   98.122  110.081   37.487   12.484   33.556   13.473 3.930408 18.36740 
1 1 1    6  -11   20 o   22.653   9.8540   14.034   66.489   24.315   82.182  -5.4451  113.124   25.122   10.941   26.131   11.981 -1.008482 16.22495 
1 1 1    6  -10    0 o  161.141   10.005  2117.56  255.879  2893.26  521.340  1871.39  293.686  184.227   17.971  150.578   12.336 33.64928 21.79753 
1 1 1    6  -10    1 o  248.104   9.2719  4987.58  366.919  5201.88  562.747  4829.10  483.930  250.423   14.147  242.245   12.568 8.178299 18.92281 
1 1 1    6  -10    2 o   80.082   6.9458  519.846   87.841   0.0000   0.0000  519.846   87.841  ?   ?    80.082   6.9458 0.000000 6.945757 
1 1 1    6  -10    3 o  238.863   8.9186  4620.43  339.790  4815.92  523.646  4478.24  446.576  241.060   13.675  233.426   12.035 7.634079 18.21715 
1 1 1    6  -10    4 o   92.303   5.3878  685.808   78.978  691.659  115.686  680.701  108.084   92.203   7.9438   91.570   7.4651 0.6331863 10.90096 
1 1 1    6  -10    5 o   96.295   9.4373  761.076  143.087   0.0000   0.0000  761.076  143.087  ?   ?    96.295   9.4373 0.000000 9.437268 
1 1 1    6  -10    6 o  185.016   8.2524  2777.10  243.533  2511.99  321.784  3132.55  372.591  174.153   11.651  194.291   12.083 -20.13727 16.78544 
1 1 1    6  -10    7 o  150.111   7.2747  1824.74  174.179  1682.79  247.574  1963.87  245.098  142.402   10.985  154.394   10.007 -11.99210 14.85929 
1 1 1    6  -10    8 o   40.724   8.8331  140.702   55.725  126.575   57.792  327.697  210.264   38.518   9.4726   60.202   19.321 -21.68404 21.51808 
1 1 1    6  -10    9 o   26.610   7.8446   58.834   35.561   59.255   49.396   58.381   51.236   27.668   9.3857   27.705   9.5551 -0.3705025E-01 13.39369 
1 1 1    6  -10   10 o   68.695   7.9377  391.806   85.372  386.147   92.689  423.461  219.219   67.904   8.7623   66.193   19.467 1.711082 21.34779 
1 1 1    6  -10   11 o   80.043   8.5611  536.042  107.606   0.0000   0.0000  536.042  107.606  ?   ?    80.043   8.5611 0.000000 8.561126 
1 1 1    6  -10   12 o   71.318   6.6678  419.789   74.969  511.422  118.596  358.801   96.753   77.354   9.8345   64.691   9.6738 12.66259 13.79489 
1 1 1    6  -10   13 o   49.945   10.533  220.256   81.269   0.0000   0.0000  220.256   81.269  ?   ?    49.945   10.533 0.000000 10.53313 
1 1 1    6  -10   14 o   46.446   7.9992  184.270   57.122  239.980   82.962  134.054   78.766   52.148   10.339   38.734   11.736 13.41396 15.64052 
1 1 1    6  -10   15 o   57.878   7.3310  282.374   66.160  241.688   84.610  346.395  106.135   52.033   10.556   62.235   11.099 -10.20177 15.31696 
1 1 1    6  -10   16 o   60.753   7.3985  312.205   70.212  335.989   98.244  287.375  100.380   61.459   10.393   56.042   11.611 5.417065 15.58293 
1 1 1    6  -10   17 o  101.160   11.032  912.934  175.123  912.934  175.123   0.0000   0.0000  101.160   11.032  ?   ?  0.000000 11.03229 
1 1 1    6  -10   18 o   29.218   10.220   70.993   58.713   63.296   74.101   83.977   96.237   29.419   11.277   33.062   12.803 -3.642811 17.06126 
1 1 1    6  -10   19 o   25.487   11.492 -12.7795   98.789   0.0000   0.0000 -12.7795   98.789  ?   ?    25.487   11.492 0.000000 11.49169 
1 1 1    6  -10   20 o   52.063   9.8298  254.293   78.635  262.418  102.053  242.419  123.370   50.373   12.704   46.246   14.795 4.127102 19.50082 
1 1 1    6  -10   21 o   23.369   10.202   19.180   71.843   19.055   90.722   19.389  117.652   25.141   11.198   27.198   12.373 -2.056990 16.68828 
1 1 1    6   -9    0 o  150.259   6.0346  1809.65  144.630  2091.65  255.745  1677.05  175.366  160.535   10.038  144.233   7.6501 16.30212 12.62103 
1 1 1    6   -9    1 o  215.100   7.9635  3721.79  273.217  3870.36  418.208  3611.17  360.876  217.825   12.084  210.872   10.765 6.952728 16.18402 
1 1 1    6   -9    2 o  132.739   6.9798  1418.48  147.259  1512.63  191.668  1282.82  230.061  136.708   8.8373  125.146   11.660 11.56234 14.63034 
1 1 1    6   -9    3 o  211.888   9.3203  3625.11  314.996  4206.16  693.374  3474.00  353.590  222.811   19.714  206.738   10.760 16.07309 22.45913 
1 1 1    6   -9    4 o  168.868   7.7826  2295.09  209.622  2209.58  331.493  2352.06  270.592  163.976   12.775  170.164   10.014 -6.188385 16.23215 
1 1 1    6   -9    5 o  137.717   6.6763  1523.52  146.651  1401.51  211.033  1637.46  203.941  131.091   10.172  142.071   9.0469 -10.97949 13.61337 
1 1 1    6   -9    6 f  295.975   12.765  7191.49  602.630  6777.50  907.242  7518.39  806.177  280.597   20.411  298.965   16.976 -18.36816 26.54782 
1 1 1    6   -9    7 o   84.152   9.0315  580.441  119.328  580.441  119.328   0.0000   0.0000   84.152   9.0315  ?   ?  0.000000 9.031452 
1 1 1    6   -9    8 o   21.531   7.8632   30.556   35.150   38.355   49.628   22.705   49.792   24.848   9.2945   22.866   9.1017 1.981951 13.00875 
1 1 1    6   -9    9 o   87.554   5.7702  620.020   80.129  588.570  117.878  647.036  109.253   84.486   8.8803   88.952   7.7786 -4.465469 11.80536 
1 1 1    6   -9   10 f  115.198   8.1017  1088.23  147.915   0.0000   0.0000  1088.23  147.915  ?   ?   115.198   8.1017 0.000000 8.101685 
1 1 1    6   -9   11 o   73.590   8.8907  452.306  102.242  518.332  116.646  233.396  212.396   78.607   9.4959   52.496   19.305 26.11070 21.51409 
1 1 1    6   -9   12 o   24.227   8.5376   43.413   41.021   88.204   58.129  -1.0202   57.896   32.397   10.130   21.558   9.2861 10.83892 13.74233 
1 1 1    6   -9   13 o   23.615   8.6963   38.226   43.121   31.648   57.380   46.760   65.361   24.726   9.7932   27.455   10.574 -2.729050 14.41234 
1 1 1    6   -9   14 o   39.476   8.8348  135.298   54.240  158.768   77.492  112.755   75.946   42.130   11.299   36.099   11.615 6.031059 16.20391 
1 1 1    6   -9   15 f   28.704   9.5014   67.987   50.651   91.781   68.940   40.078   74.664   33.021   11.089   27.649   11.098 5.372156 15.68824 
1 1 1    6   -9   16 o   32.123   9.4885   90.208   51.981   93.570   68.367   85.603   80.029   33.063   11.043   32.723   11.878 0.3398285 16.21800 
1 1 1    6   -9   17 o   96.407   7.6134  782.514  116.120  946.265  192.261  688.481  145.694  102.280   12.014   88.306   10.553 13.97424 15.99062 
1 1 1    6   -9   18 o   39.748   10.068  142.561   63.898  176.246   87.111  103.325   94.015   43.418   12.117   35.100   12.854 8.318569 17.66477 
1 1 1    6   -9   19 o   22.420   9.4924   13.301   58.664 -22.6973   74.128   73.628   95.961   21.944   9.9189   31.861   12.650 -9.916916 16.07519 
1 1 1    6   -9   20 o   66.801   8.6573  397.578   90.072  438.013  124.590  353.305  130.370   67.054   12.094   57.941   14.214 9.113091 18.66288 
1 1 1    6   -9   21 o   97.581   8.9105  871.470  137.157  1104.79  228.934  740.834  171.304   99.702   14.849   83.957   13.230 15.74447 19.88792 
1 1 1    6   -8    0 o  275.224   10.053  6105.35  441.322  6239.31  658.317  5996.00  594.759  276.067   15.007  271.160   13.797 4.907806 20.38533 
1 1 1    6   -8    1 o  113.809   5.5433  1036.30  100.627  1120.35  155.086  975.184  132.244  117.813   8.3062  109.992   7.5842 7.821053 11.24782 
1 1 1    6   -8    2 o  282.992   10.092  6456.21  455.550  6222.55  597.807  6779.81  703.513  276.635   13.548  287.578   15.393 -10.94296 20.50629 
1 1 1    6   -8    3 f  126.338   6.3823  1281.91  128.194  1226.73  198.202  1321.60  168.086  122.908   10.202  127.983   8.2783 -5.075745 13.13853 
1 1 1    6   -8    4 o  106.858   7.8293  921.970  132.514  1116.98  209.447  791.805  171.115  116.939   11.373   98.338   11.104 18.60065 15.89474 
1 1 1    6   -8    5 o  144.079   7.1370  1666.11  164.013  2012.84  351.391  1569.53  185.454  156.290   14.253  139.429   8.3779 16.86099 16.53264 
1 1 1    6   -8    6 o  327.888   14.029  8810.08  733.677  9178.12  1373.41  8663.11  867.891  322.470   26.949  322.800   16.915 -0.3298340 31.81779 
1 1 1    6   -8    7 o   79.397   6.2303  508.882   78.268  516.706  111.720  501.341  109.682   79.504   8.9666   78.304   8.9422 1.199875 12.66344 
1 1 1    6   -8    8 o  189.839   10.504  2940.52  316.835  3042.03  476.246  2859.93  424.371  190.425   15.823  185.353   14.469 5.071671 21.44108 
1 1 1    6   -8    9 f   56.554   6.5330  260.818   57.846  376.473   98.833  200.553   71.343   67.425   9.4495   48.865   9.4955 18.55975 13.39621 
1 1 1    6   -8   10 o  106.334   7.0820  918.277  119.426  997.480  187.446  864.157  154.947  109.552   10.871  102.365   9.6022 7.186943 14.50435 
1 1 1    6   -8   11 o   17.612   7.4093   3.7460   35.379  -4.8012   49.008   13.048   51.125   19.641   8.5017   21.890   9.0339 -2.248943 12.40529 
1 1 1    6   -8   12 o  108.995   7.3298  973.257  126.688  1169.01  220.784  877.164  154.688  117.022   11.998  102.491   9.5733 14.53143 15.34944 
1 1 1    6   -8   13 o   51.755   7.1863  223.132   57.723  238.680   79.813  206.081   83.583   52.654   9.8657   48.452   11.059 4.202221 14.82003 
1 1 1    6   -8   14 o  135.393   12.592  1610.44  268.805   0.0000   0.0000  1610.44  268.805  ?   ?   135.393   12.592 0.000000 12.59159 
1 1 1    6   -8   15 o  109.543   7.5487  997.205  131.089  1139.74  215.717  913.747  165.064  113.728   12.077  103.175   10.162 10.55321 15.78331 
1 1 1    6   -8   16 o   47.439   8.3992  193.476   61.227  217.137   86.375  169.580   86.804   49.095   11.269   43.119   12.118 5.975815 16.54788 
1 1 1    6   -8   17 o  100.309   7.5532  843.735  119.961  982.847  195.242  759.369  152.047  104.700   11.903   93.131   10.414 11.56876 15.81537 
1 1 1    6   -8   18 o   60.667   11.172  332.249  104.126  332.249  104.126   0.0000   0.0000   60.667   11.172  ?   ?  0.000000 11.17232 
1 1 1    6   -8   19 o   50.176   9.2191  222.372   71.064  216.486   92.998  230.632  110.169   47.945   12.147   48.673   13.642 -0.7282295 18.26626 
1 1 1    6   -8   20 o   25.596   11.552 -15.2996  100.135   0.0000   0.0000 -15.2996  100.135  ?   ?    25.596   11.552 0.000000 11.55244 
1 1 1    6   -8   21 o   76.359   8.8201  525.145  105.447  639.867  155.836  428.258  143.211   79.931   12.644   62.950   14.554 16.98110 19.27917 
1 1 1    6   -8   22 f   30.454   11.840   90.982   82.552  111.048  108.436   63.320  127.314   32.652   13.278   30.118   13.348 2.534630 18.82781 
1 1 1    6   -7    0 o  410.229   17.043 13749.53  1115.19 13661.93  1354.54 13933.83  1964.72  405.944   20.992  401.218   30.940 4.726013 37.38890 
1 1 1    6   -7    1 o  214.602   7.9612  3692.48  272.510  3964.23  437.652  3520.41  348.259  221.173   12.457  209.143   10.440 12.03009 16.25292 
1 1 1    6   -7    2 o  183.056   8.1858  2687.75  239.009  2660.76  401.862  2702.52  297.308  180.615   14.060  182.988   10.227 -2.373062 17.38641 
1 1 1    6   -7    3 o   52.521   5.0473  222.511   41.762  175.108   57.591  275.079   60.647   46.051   8.1382   58.242   6.6475 -12.19038 10.50806 
1 1 1    6   -7    4 o  153.451   6.9446  1886.47  169.974  1661.65  209.666  2317.52  290.317  143.482   9.2101  169.202   10.814 -25.71957 14.20437 
1 1 1    6   -7    5 o  117.946   7.7851  1121.05  145.635  1138.93  196.178  1099.10  217.366  118.391   10.498  115.975   11.920 2.416679 15.88376 
1 1 1    6   -7    6 o  358.064   28.337 11202.34  1605.14 11202.34  1605.14   0.0000   0.0000  358.064   28.337  ?   ?  0.000000 28.33652 
1 1 1    6   -7    7 o  131.299   7.8425  1390.37  163.491  1342.98  218.137  1451.10  246.959  128.403   10.750  133.246   11.740 -4.842209 15.91805 
1 1 1    6   -7    8 o  147.889   12.339  1794.98  288.399   0.0000   0.0000  1794.98  288.399  ?   ?   147.889   12.339 0.000000 12.33883 
1 1 1    6   -7    9 o   56.207   9.1526  261.930   79.230   0.0000   0.0000  261.930   79.230  ?   ?    56.207   9.1526 0.000000 9.152615 
1 1 1    6   -7   10 o  119.410   7.5148  1155.55  142.399  1251.93  223.979  1090.16  184.483  123.019   11.550  115.215   10.142 7.804718 15.37093 
1 1 1    6   -7   11 o   86.020   6.6011  600.790   89.879  643.606  134.036  565.808  121.155   88.179   9.6897   82.724   9.3460 5.455307 13.46249 
1 1 1    6   -7   12 o  152.803   13.102  1988.46  316.242  1988.46  316.242   0.0000   0.0000  152.803   13.102  ?   ?  0.000000 13.10211 
1 1 1    6   -7   13 o  105.013   7.2218  903.942  120.229  1122.67  216.461  806.357  144.582  114.487   12.034   98.262   9.3371 16.22447 15.23139 
1 1 1    6   -7   14 o   38.433   8.4056  126.661   50.093  155.028   69.779   96.496   71.956   42.078   10.445   34.128   11.326 7.950455 15.40734 
1 1 1    6   -7   15 o   18.696   8.1452  -5.3201   45.573   3.4209   63.149 -14.8199   65.833   22.752   9.7471   21.705   9.6099 1.046911 13.68781 
1 1 1    6   -7   16 o   21.530   8.8285   16.555   48.439  -1.2056   63.508   41.257   74.897   22.349   9.6760   27.858   11.139 -5.508257 14.75441 
1 1 1    6   -7   17 f  104.150   7.5728  907.009  124.939  1012.93  196.968  835.704  161.612  106.764   11.762   97.901   10.514 8.862778 15.77612 
1 1 1    6   -7   18 o   24.916   10.535   15.747   72.115   15.747   72.115   0.0000   0.0000   24.916   10.535  ?   ?  0.000000 10.53540 
1 1 1    6   -7   19 o   24.461   9.8467   30.365   58.964   42.167   77.446   14.088   90.948   27.876   11.262   27.116   11.659 0.7598019 16.21050 
1 1 1    6   -7   20 o  130.022   9.0145  1476.92  185.795  1731.57  317.738  1344.61  229.032  130.338   15.593  119.934   12.140 10.40359 19.76182 
1 1 1    6   -7   21 o   47.744   10.983  218.796   81.897  323.307  118.138  122.104  113.633   56.143   13.382   35.987   13.919 20.15652 19.30840 
1 1 1    6   -7   22 o   98.390   9.2061  901.891  142.796  1222.67  255.855  756.768  172.092  100.547   16.528   84.109   13.268 16.43819 21.19443 
1 1 1    6   -6    0 o   61.921   4.3178  307.692   42.379  257.406   53.570  391.796   69.280   56.415   6.0476   69.706   6.2992 -13.29135 8.732302 
1 1 1    6   -6    1 o   77.066   6.3196  478.228   76.999   0.0000   0.0000  478.228   76.999  ?   ?    77.066   6.3196 0.000000 6.319589 
1 1 1    6   -6    2 o  172.671   9.5328  2401.24  261.531  2329.08  348.630  2494.11  395.511  169.337   13.007  174.944   14.299 -5.607544 19.32985 
1 1 1    6   -6    3 o   44.837   5.4614  163.061   38.251  159.581   56.357  166.034   52.085   43.895   8.3545   44.928   7.5350 -1.032322 11.25057 
1 1 1    6   -6    4 o  115.726   6.1542  1074.29  113.189  1242.99  225.241  1017.29  130.921  123.666   11.553  112.464   7.3386 11.20226 13.68663 
1 1 1    6   -6    5 o  135.592   11.385  1492.56  243.940  1492.56  243.940   0.0000   0.0000  135.592   11.385  ?   ?  0.000000 11.38467 
1 1 1    6   -6    6 o  205.821   16.052  3480.21  522.800  3480.21  522.800   0.0000   0.0000  205.821   16.052  ?   ?  0.000000 16.05190 
1 1 1    6   -6    7 o   52.166   6.1771  220.929   50.399  182.668   64.682  280.059   80.410   46.891   8.9752   58.359   8.9218 -11.46825 12.65515 
1 1 1    6   -6    8 o   75.103   8.8667  460.288  104.167   0.0000   0.0000  460.288  104.167  ?   ?    75.103   8.8667 0.000000 8.866669 
1 1 1    6   -6    9 f  157.432   12.966  2038.05  322.698   0.0000   0.0000  2038.05  322.698  ?   ?   157.432   12.966 0.000000 12.96634 
1 1 1    6   -6   10 o  160.127   9.1175  2081.62  231.902  2383.55  405.434  1934.80  282.716  168.824   15.220  153.506   11.633 15.31776 19.15671 
1 1 1    6   -6   11 o   86.382   6.5574  604.380   89.674  618.080  129.236  591.659  124.532   86.643   9.5078   84.789   9.3644 1.853760 13.34503 
1 1 1    6   -6   12 o   41.584   7.6334  144.567   48.765  151.288   67.856  137.387   70.128   42.076   10.214   40.106   10.746 1.970345 14.82531 
1 1 1    6   -6   13 o  173.082   9.8531  2486.44  270.888  3058.29  528.567  2282.74  315.467  183.678   18.285  164.173   12.133 19.50482 21.94409 
1 1 1    6   -6   14 o  138.940   8.5023  1598.92  187.516  1821.80  318.941  1481.18  231.813  143.878   14.078  131.991   11.114 11.88710 17.93680 
1 1 1    6   -6   15 o   43.669   11.536  169.498   81.556   0.0000   0.0000  169.498   81.556  ?   ?    43.669   11.536 0.000000 11.53641 
1 1 1    6   -6   16 o   28.276   9.5490   64.322   51.127  112.430   70.864   12.097   73.835   35.969   11.175   25.118   10.643 10.85072 15.43195 
1 1 1    6   -6   17 o   25.914   9.6709   46.472   53.669   74.677   72.716   12.723   79.542   31.146   11.320   25.845   11.002 5.300758 15.78543 
1 1 1    6   -6   18 o   66.474   7.4826  372.080   77.957  389.155  109.616  354.605  110.891   66.255   10.740   62.737   11.506 3.518131 15.73954 
1 1 1    6   -6   19 o   74.728   8.0650  473.957   94.605  771.970  179.584  359.483  111.302   92.004   12.566   63.060   11.489 28.94393 17.02656 
1 1 1    6   -6   20 o   84.542   8.2185  613.272  109.423  877.977  195.661  492.806  131.995   96.547   13.039   73.172   11.704 23.37529 17.52157 
1 1 1    6   -6   21 o   93.738   8.3465  768.587  123.487  853.589  185.114  700.431  165.758   93.741   12.708   84.959   12.615 8.782310 17.90640 
1 1 1    6   -6   22 o   32.416   11.732  101.424   77.998  101.293  100.955  101.618  122.851   32.938   13.007   33.662   13.957 -0.7238884 19.07857 
1 1 1    6   -5    0 o  181.591   8.0390  2642.89  232.842  2495.73  356.151  2752.75  307.711  175.344   12.823  184.716   10.487 -9.372116 16.56569 
1 1 1    6   -5    1 o  141.176   6.4853  1594.65  146.035  2199.01  393.729  1498.24  157.251  163.924   15.233  136.598   7.2433 27.32611 16.86738 
1 1 1    6   -5    2 o  386.829   16.081 12168.55  992.212 11251.12  1401.47 13090.52  1404.94  366.910   24.081  397.167   22.267 -30.25677 32.79842 
1 1 1    6   -5    3 o   96.446   6.4183  747.364   98.170  810.422  153.207  703.439  127.870   99.991   9.7294   93.256   8.6969 6.734894 13.04973 
1 1 1    6   -5    4 o  229.908   12.081  4272.49  441.460  5076.01  840.468  3966.34  518.787  247.226   21.529  220.744   14.820 26.48169 26.13672 
1 1 1    6   -5    5 o  242.173   12.699  4747.58  488.829  5528.82  904.087  4424.84  581.094  257.617   22.220  232.844   15.739 24.77301 27.22908 
1 1 1    6   -5    6 o  122.122   7.4278  1199.14  143.998  1324.28  234.600  1123.49  182.401  127.639   11.652  117.830   9.7939 9.808510 15.22120 
1 1 1    6   -5    7 o  113.214   7.1509  1031.08  128.467  1308.84  246.550  927.567  150.514  126.634   12.364  107.092   8.8919 19.54195 15.22950 
1 1 1    6   -5    8 o  154.376   8.7816  1922.41  215.339  2202.26  376.195  1786.03  262.620  163.719   14.558  148.251   11.189 15.46767 18.36084 
1 1 1    6   -5    9 o  110.249   10.201  990.164  177.347   0.0000   0.0000  990.164  177.347  ?   ?   110.249   10.201 0.000000 10.20080 
1 1 1    6   -5   10 o  137.141   8.1325  1520.41  177.098  1878.71  337.652  1384.44  208.005  150.537   14.231  130.363   10.082 20.17416 17.44045 
1 1 1    6   -5   11 o   70.240   6.5099  400.045   72.104  484.107  115.098  345.744   92.507   76.651   9.6265   64.688   9.2271 11.96264 13.33455 
1 1 1    6   -5   12 o   72.997   6.6457  433.345   76.529  556.703  128.523  365.580   95.258   81.898   10.050   66.363   9.2508 15.53480 13.65919 
1 1 1    6   -5   13 o  197.693   16.595  3431.43  518.437  3431.43  518.437   0.0000   0.0000  197.693   16.595  ?   ?  0.000000 16.59487 
1 1 1    6   -5   14 o   85.581   6.8280  599.677   92.429  704.414  149.473  534.834  117.610   91.297   10.453   79.857   9.4143 11.43916 14.06747 
1 1 1    6   -5   15 o   83.042   7.0729  568.422   92.791  739.859  162.455  485.408  113.047   92.713   11.214   75.669   9.5810 17.04355 14.74930 
1 1 1    6   -5   16 o   48.117   7.9733  196.227   59.051  260.223   89.798  147.468   78.382   54.462   10.719   40.749   11.537 13.71323 15.74824 
1 1 1    6   -5   17 o   93.728   7.4582  731.002  110.576  973.092  202.341  627.916  132.036  104.687   12.356   85.511   9.8614 19.17582 15.80871 
1 1 1    6   -5   18 o   21.714   9.0575   13.101   52.185   47.980   70.582 -28.9570   77.505   27.912   10.921   22.477   10.152 5.434908 14.91115 
1 1 1    6   -5   19 o   87.380   7.8850  643.662  108.711  894.236  196.043  532.396  130.637   99.185   12.682   77.583   10.854 21.60276 16.69280 
1 1 1    6   -5   20 o   77.034   7.9880  505.664   96.722  584.831  144.566  441.509  130.140   80.210   11.640   69.086   12.259 11.12421 16.90470 
1 1 1    6   -5   21 o   49.093   10.744  225.653   81.798  278.270  117.999  176.977  113.493   52.148   13.925   41.724   14.226 10.42416 19.90687 
1 1 1    6   -5   22 o   44.002   11.542  193.281   82.009  200.228  108.984  184.213  124.520   42.900   13.925   40.763   14.813 2.136887 20.33027 
1 1 1    6   -4    0 o  321.288   16.636  8455.24  849.594  7913.18  1012.26  9747.17  1562.74  308.578   20.686  335.908   29.465 -27.32935 36.00156 
1 1 1    6   -4    1 o  286.159   15.094  6679.08  686.484  6628.73  955.509  6732.79  986.923  281.947   21.407  283.835   21.971 -1.888336 30.67537 
1 1 1    6   -4    2 o   74.725   5.7886  449.252   68.455  548.898  116.508  396.716   84.597   82.191   9.0364   69.935   7.7122 12.25672 11.88001 
1 1 1    6   -4    3 o  290.652   22.199  7039.27  1021.35   0.0000   0.0000  7039.27  1021.35  ?   ?   290.652   22.199 0.000000 22.19887 
1 1 1    6   -4    4 o  265.759   20.301  5838.55  854.042  5838.55  854.042   0.0000   0.0000  265.759   20.301  ?   ?  0.000000 20.30125 
1 1 1    6   -4    5 o  302.278   15.417  7432.46  740.821  9267.54  1546.12  6885.62  844.014  329.259   29.762  289.729   18.359 39.52930 34.96875 
1 1 1    6   -4    6 o  248.617   12.893  5004.49  509.501  6184.86  1037.01  4628.89  584.974  271.583   24.193  238.287   15.475 33.29550 28.71863 
1 1 1    6   -4    8 f  126.413   7.6253  1286.14  153.030  1662.47  306.230  1160.88  176.671  142.496   13.640  119.798   9.3193 22.69823 16.51975 
1 1 1    6   -4    9 o  212.499   11.279  3663.10  380.927  4605.32  785.836  3373.71  435.515  233.519   21.334  203.157   13.517 30.36263 25.25559 
1 1 1    6   -4   10 o  172.514   9.6008  2411.17  263.132  2890.82  495.324  2222.58  310.580  186.054   16.875  164.919   11.887 21.13574 20.64085 
1 1 1    6   -4   11 o   44.380   7.4189  162.752   50.662  177.953   72.441  148.199   70.879   45.954   10.154   41.898   10.599 4.056610 14.67739 
1 1 1    6   -4   12 o  217.092   11.716  3890.39  404.176  4883.34  832.600  3584.26  462.301  232.994   22.692  206.789   14.100 26.20503 26.71602 
1 1 1    6   -4   13 o  145.224   12.568  1777.09  288.253  1777.09  288.253   0.0000   0.0000  145.224   12.568  ?   ?  0.000000 12.56813 
1 1 1    6   -4   14 o   99.531   7.0789  810.025  111.648  923.502  181.342  740.753  141.685  104.541   11.042   94.201   9.5623 10.33989 14.60733 
1 1 1    6   -4   15 o   29.846   9.3217   74.122   49.237   87.798   66.918   57.979   72.706   32.791   10.924   29.654   11.216 3.137707 15.65719 
1 1 1    6   -4   16 o  107.915   7.6498  964.783  130.820  1542.15  307.637  837.330  144.540  130.134   15.102   99.673   9.1953 30.46060 17.68111 
1 1 1    6   -4   17 o  103.784   7.7302  896.465  127.047  1369.81  276.841  770.181  142.993  122.559   14.439   95.114   9.5547 27.44537 17.31386 
1 1 1    6   -4   18 o   99.155   7.7154  822.362  121.062  1298.27  266.034  698.073  135.954  118.504   14.368   90.171   9.6004 28.33224 17.28065 
1 1 1    6   -4   19 o   64.959   11.583  379.481  115.611  379.481  115.611   0.0000   0.0000   64.959   11.583  ?   ?  0.000000 11.58290 
1 1 1    6   -4   20 o  102.847   8.3309  899.939  135.489  1434.03  295.146  757.337  152.508  121.299   15.618   92.619   10.510 28.68077 18.82458 
1 1 1    6   -4   21 o   50.846   14.590  268.190  124.507   0.0000   0.0000  268.190  124.507  ?   ?    50.846   14.590 0.000000 14.59027 
1 1 1    6   -4   22 o   42.555   12.140  182.717   86.447  239.330  118.947  119.340  125.853   46.746   14.470   35.813   14.396 10.93343 20.41199 
1 1 1    6   -3    0 o  203.223   10.933  3343.31  353.075  3663.93  586.973  3161.53  441.975  210.335   17.659  196.606   14.189 13.72910 22.65380 
1 1 1    6   -3    1 o  174.447   9.5360  2456.31  264.330  2927.40  496.279  2269.73  312.317  188.284   16.698  167.135   11.791 21.14848 20.44181 
1 1 1    6   -3    2 o  222.173   11.756  3999.42  415.117  4684.17  771.939  3720.84  492.370  236.772   20.647  213.376   14.554 23.39531 25.26081 
1 1 1    6   -3    3 o  139.794   11.636  1587.68  257.096  1587.68  257.096   0.0000   0.0000  139.794   11.636  ?   ?  0.000000 11.63603 
1 1 1    6   -3    4 o  296.807   15.128  7171.88  713.801  9096.82  1529.67  6636.04  807.058  325.277   29.815  284.320   17.888 40.95712 34.76933 
1 1 1    6   -3    5 o   82.584   6.1684  548.454   80.666  680.595  141.019  484.188   98.344   91.542   9.8110   77.315   8.0948 14.22672 12.71930 
1 1 1    6   -3    6 o  445.082   34.918 17266.89  2459.01   0.0000   0.0000 17266.89  2459.01  ?   ?   445.082   34.918 0.000000 34.91832 
1 1 1    6   -3    7 o  279.311   21.347  6474.27  943.845  6474.27  943.845   0.0000   0.0000  279.311   21.347  ?   ?  0.000000 21.34749 
1 1 1    6   -3    8 o   60.632   6.0369  297.029   57.606  350.866   91.254  261.361   74.277   65.498   8.9706   56.446   8.5147 9.052074 12.36824 
1 1 1    6   -3    9 o   37.697   7.5366  118.026   43.732  140.232   62.450   96.659   61.260   40.919   9.7138   34.447   10.330 6.471779 14.17987 
1 1 1    6   -3   10 o  206.027   11.121  3448.87  364.104  4032.19  670.207  3204.62  433.685  218.854   19.400  197.570   13.850 21.28438 23.83681 
1 1 1    6   -3   11 o   97.816   6.9293  772.760  107.410  1014.55  201.553  676.856  126.937  111.034   11.550   91.137   8.8436 19.89716 14.54663 
1 1 1    6   -3   12 o   54.364   6.9482  241.933   58.871  301.602   89.810  196.976   77.956   60.171   9.6865   48.239   10.435 11.93140 14.23792 
1 1 1    6   -3   13 o  148.856   12.746  1864.08  299.712  1864.08  299.712   0.0000   0.0000  148.856   12.746  ?   ?  0.000000 12.74614 
1 1 1    6   -3   14 o   68.003   6.7367  378.745   72.108  467.523  114.542  320.462   92.807   74.598   9.8688   61.587   9.7741 13.01076 13.88976 
1 1 1    6   -3   15 o   50.060   7.8686  210.329   60.756  320.137   95.350  135.273   78.831   61.164   10.128   39.470   11.692 21.69436 15.46832 
1 1 1    6   -3   16 o   81.835   7.0371  552.724   90.960  720.836  159.158  471.181  110.846   91.380   11.151   74.454   9.5544 16.92646 14.68436 
1 1 1    6   -3   17 o  118.498   8.1563  1171.15  153.221  1645.40  318.519  1028.37  174.771  133.822   15.192  109.738   10.098 24.08475 18.24176 
1 1 1    6   -3   18 o   58.238   8.0070  287.220   72.410  345.419  105.304  235.021   99.728   62.508   10.962   50.669   12.433 11.83923 16.57522 
1 1 1    6   -3   19 o  103.814   11.434  952.768  186.190  952.768  186.190   0.0000   0.0000  103.814   11.434  ?   ?  0.000000 11.43389 
1 1 1    6   -3   20 o   33.947   11.088  100.905   69.061  124.705   93.978   72.962  101.829   37.507   12.940   32.928   13.045 4.579384 18.37428 
1 1 1    6   -3   21 o   45.803   14.896  216.974  124.701   0.0000   0.0000  216.974  124.701  ?   ?    45.803   14.896 0.000000 14.89625 
1 1 1    6   -3   22 o   89.606   9.5826  730.212  134.834  1256.81  275.140  563.775  154.682  105.685   16.891   74.389   13.535 31.29615 21.64483 
1 1 1    6   -2    0 o  116.230   7.1012  1087.48  131.017  1487.68  277.882  973.092  148.566  134.686   13.101  109.684   8.5597 25.00132 15.64947 
1 1 1    6   -2    1 o  218.618   16.996  3954.96  587.980  3954.96  587.980   0.0000   0.0000  218.618   16.996  ?   ?  0.000000 16.99560 
1 1 1    6   -2    2 o  196.419   10.559  3121.19  329.585  3708.64  620.989  2890.82  388.876  211.133   18.631  188.307   13.027 22.82608 22.73381 
1 1 1    6   -2    3 o   93.103   6.3349  697.104   93.515  801.236  155.137  637.672  117.202   99.290   9.9290   88.738   8.3798 10.55206 12.99253 
1 1 1    6   -2    4 o  181.867   9.9189  2667.36  286.643  3060.73  509.470  2485.16  346.729  192.975   16.717  174.949   12.508 18.02666 20.87849 
1 1 1    6   -2    5 o  190.221   14.913  2950.98  448.847   0.0000   0.0000  2950.98  448.847  ?   ?   190.221   14.913 0.000000 14.91307 
1 1 1    6   -2    6 o  172.543   9.4848  2396.58  260.030  2889.20  494.935  2208.76  305.605  187.781   16.699  165.219   11.672 22.56171 20.37350 
1 1 1    6   -2    7 o  181.567   14.352  2685.15  412.264  2685.15  412.264   0.0000   0.0000  181.567   14.352  ?   ?  0.000000 14.35247 
1 1 1    6   -2    8 o  203.774   10.818  3353.68  350.352  4302.90  742.560  3081.86  397.361  227.332   20.706  194.806   12.861 32.52647 24.37477 
1 1 1    6   -2    9 o  267.253   13.980  5823.99  593.846  6833.59  1116.38  5425.58  701.298  282.996   24.989  256.458   17.244 26.53778 30.36150 
1 1 1    6   -2   10 o  304.056   15.996  7625.53  773.023  8674.09  1384.56  7150.64  931.771  314.084   27.929  291.595   20.157 22.48834 34.44337 
1 1 1    6   -2   11 o   26.981   8.7189   57.061   42.763   52.264   57.811   62.857   63.546   27.864   10.098   29.876   10.616 -2.011215 14.65146 
1 1 1    6   -2   12 o  181.396   10.141  2688.79  292.227  3124.95  526.037  2494.11  351.445  191.279   17.433  173.454   12.793 17.82434 21.62375 
1 1 1    6   -2   13 o  254.836   21.448  5893.02  863.677  5893.02  863.677   0.0000   0.0000  254.836   21.448  ?   ?  0.000000 21.44769 
1 1 1    6   -2   14 o  103.751   7.2094  879.277  118.564  1018.62  196.391  799.366  148.726  109.862   11.372   97.988   9.6406 11.87419 14.90862 
1 1 1    6   -2   15 o  106.047   7.4838  924.851  125.775  1121.86  217.557  825.949  154.145  114.184   12.131   99.077   9.8862 15.10780 15.64936 
1 1 1    6   -2   16 o  119.793   7.9827  1189.47  151.654  1641.33  313.958  1051.95  173.201  134.964   14.829  111.537   9.8363 23.42637 17.79464 
1 1 1    6   -2   17 o  111.329   8.0051  1031.84  141.199  1422.65  279.789  898.301  163.554  125.504   14.228  102.553   10.131 22.95145 17.46661 
1 1 1    6   -2   18 o   29.135   10.148   67.341   57.860   57.231   76.019   81.262   89.207   29.559   11.398   33.156   12.450 -3.596796 16.87925 
1 1 1    6   -2   19 o   33.313   11.232   93.832   70.738  166.978   93.063  -6.2621  108.864   42.678   12.717   28.181   12.423 14.49674 17.77836 
1 1 1    6   -2   20 o   69.462   8.8986  415.680   96.323  563.613  148.776  308.918  126.389   78.639   12.261   56.704   14.047 21.93573 18.64533 
1 1 1    6   -2   21 o   30.456   13.239   28.551  119.857   0.0000   0.0000   28.551  119.857  ?   ?    30.456   13.239 0.000000 13.23924 
1 1 1    6   -2   22 o   51.745   14.238  286.789  121.199  1399.89  318.418   98.203  131.065  106.877   19.393   34.650   14.395 72.22691 24.15188 
1 1 1    6   -1    0 o  110.355   6.9189  980.394  121.171  1021.87  180.345  946.265  163.599  112.076   10.200  107.940   9.6027 4.136589 14.00904 
1 1 1    6   -1    1 o  258.112   13.648  5439.28  559.871  5993.01  945.450  5140.23  694.793  265.822   22.510  248.987   17.609 16.83502 28.57920 
1 1 1    6   -1    2 o  196.587   10.671  3128.61  333.343  3438.75  554.816  2953.42  416.999  203.768   17.232  190.017   13.854 13.75130 22.11062 
1 1 1    6   -1    3 o  340.085   17.925  9533.28  968.878  9852.86  1463.27  9283.80  1292.89  338.648   27.323  330.854   24.677 7.793304 36.81696 
1 1 1    6   -1    4 o   81.665   6.1431  536.563   79.432  627.347  129.941  482.400  100.368   87.871   9.4180   77.113   8.2904 10.75797 12.54707 
1 1 1    6   -1    5 o  125.993   7.6054  1276.04  152.122  1309.65  223.566  1247.05  207.588  127.085   11.142  124.088   10.590 2.997665 15.37139 
1 1 1    6   -1    6 o   97.891   6.7331  770.251  104.490  1039.75  204.786  675.392  121.495  113.088   11.514   91.416   8.4273 21.67235 14.26831 
1 1 1    6   -1    7 o  262.545   20.055  5688.15  833.497  5688.15  833.497   0.0000   0.0000  262.545   20.055  ?   ?  0.000000 20.05537 
1 1 1    6   -1    8 o  168.792   9.3844  2295.84  251.654  2759.12  474.436  2114.46  296.857  183.264   16.404  161.518   11.600 21.74609 20.09115 
1 1 1    6   -1    9 o   86.169   6.6605  598.303   90.832  787.741  163.151  513.210  109.346   98.287   10.573   79.440   8.7763 18.84713 13.74111 
1 1 1    6   -1   10 o   76.037   6.4756  466.768   77.788  494.513  112.308  441.184  107.846   77.811   9.2290   73.395   9.4304 4.415367 13.19495 
1 1 1    6   -1   11 o  112.075   7.3936  1014.54  131.427  1144.62  213.268  934.883  166.882  118.077   11.468  107.024   9.8878 11.05312 15.14244 
1 1 1    6   -1   12 o   55.130   7.0948  248.878   60.940  248.516   81.748  249.329   91.427   54.496   9.7633   54.316   10.932 0.1805649 14.65678 
1 1 1    6   -1   13 f   35.471   10.722  104.788   65.804  104.788   65.804   0.0000   0.0000   35.471   10.722  ?   ?  0.000000 10.72201 
1 1 1    6   -1   14 o   58.590   7.3269  283.383   66.974  350.215   98.764  226.486   91.128   64.410   9.9328   51.108   11.462 13.30180 15.16666 
1 1 1    6   -1   15 o   63.009   7.5360  329.308   74.234  420.535  112.670  259.328   98.681   70.220   10.372   54.373   11.724 15.84708 15.65299 
1 1 1    6   -1   16 o   52.626   8.0755  233.392   65.621  274.856   92.098  190.635   93.523   56.203   10.664   46.160   12.427 10.04370 16.37499 
1 1 1    6   -1   17 o   42.261   9.9701  156.529   66.119  189.984   87.407  111.780  101.091   46.036   11.838   37.223   13.372 8.812706 17.85883 
1 1 1    6   -1   18 o   76.540   8.0083  492.239   96.320  662.629  155.603  386.391  122.641   86.741   11.533   65.584   12.172 21.15691 16.76772 
1 1 1    6   -1   19 o   37.057   11.154  121.831   71.328  145.598   93.139   88.123  110.921   40.226   12.854   35.276   13.722 4.950958 18.80175 
1 1 1    6   -1   20 o   37.189   11.741  124.691   77.893  140.883   98.207   97.228  127.899   39.357   13.235   36.649   14.588 2.708389 19.69646 
1 1 1    6   -1   21 o   83.204   9.1668  609.393  119.636  686.529  172.768  538.330  165.827   84.334   13.283   73.065   14.738 11.26876 19.84048 
1 1 1    6   -1   22 o   23.112   10.500 -19.3696   84.341 -25.2906  109.306 -10.6577  132.588   25.648   11.766   28.503   13.032 -2.854950 17.55742 
1 1 1    6    0    0 o   55.663   8.0440  253.963   69.346  253.963   69.346   0.0000   0.0000   55.663   8.0440  ?   ?  0.000000 8.043961 
1 1 1    6    0    1 f  182.025   14.431  2719.29  415.552  2719.29  415.552   0.0000   0.0000  182.025   14.431  ?   ?  0.000000 14.43116 
1 1 1    6    0    2 o  107.473   6.9482  929.615  118.469  880.416  152.380  1004.80  188.366  104.203   9.2648  111.073   10.767 -6.870758 14.20479 
1 1 1    6    0    3 o  115.548   10.549  1084.46  192.274   0.0000   0.0000  1084.46  192.274  ?   ?   115.548   10.549 0.000000 10.54895 
1 1 1    6    0    4 o  182.005   14.481  2703.03  416.905   0.0000   0.0000  2703.03  416.905  ?   ?   182.005   14.481 0.000000 14.48087 
1 1 1    6    0    5 o  137.470   8.1050  1519.49  176.930  1459.23  231.611  1603.94  274.174  134.260   10.910  140.518   12.358 -6.258774 16.48508 
1 1 1    6    0    6 o   84.296   6.4117  571.569   85.561  583.042  120.217  559.792  121.803   84.794   9.0274   83.013   9.3626 1.780464 13.00587 
1 1 1    6    0    7 o  141.335   11.820  1620.19  264.022  1620.19  264.022   0.0000   0.0000  141.335   11.820  ?   ?  0.000000 11.82033 
1 1 1    6    0    8 o   74.123   6.4619  443.033   75.634  453.866  104.646  431.184  109.439   74.659   8.9670   72.614   9.6909 2.044991 13.20305 
1 1 1    6    0    9 o   74.558   10.123  455.898  117.276   0.0000   0.0000  455.898  117.276  ?   ?    74.558   10.123 0.000000 10.12336 
1 1 1    6    0   10 o  240.872   12.992  4738.53  497.292  4754.08  705.865  4723.19  700.716  238.298   18.722  237.566   18.642 0.7319946 26.42010 
1 1 1    6    0   11 o  230.217   12.538  4345.30  458.648  4309.41  636.015  4384.20  662.018  226.196   17.772  227.744   18.381 -1.548416 25.56747 
1 1 1    6    0   12 o   62.896   7.0067  322.716   69.097  308.674   88.211  345.013  111.155   60.960   9.3724   64.005   11.301 -3.045250 14.68199 
1 1 1    6    0   13 o  111.007   10.524  1023.49  184.108  1023.49  184.108   0.0000   0.0000  111.007   10.524  ?   ?  0.000000 10.52382 
1 1 1    6    0   14 o   52.793   7.9478  232.397   64.850  221.120   82.090  251.118  105.771   50.730   10.491   53.492   12.604 -2.762238 16.39898 
1 1 1    6    0   15 o   73.917   12.003  475.002  136.662   0.0000   0.0000  475.002  136.662  ?   ?    73.917   12.003 0.000000 12.00311 
1 1 1    6    0   16 o   80.214   7.6851  533.947   97.122  617.592  141.193  458.824  133.807   84.876   10.665   72.318   12.022 12.55837 16.07101 
1 1 1    6    0   17 o   65.499   8.3220  361.482   84.979  344.118  106.494  391.919  140.996   62.654   11.061   65.367   13.948 -2.712185 17.80154 
1 1 1    6    0   18 o   44.912   10.578  179.298   74.524  180.229   92.238  177.546  126.470   44.472   12.489   44.191   15.018 0.2812157 19.53267 
1 1 1    6    0   19 o   80.495   8.7243  550.145  110.220  621.901  153.866  474.514  157.965   83.609   11.871   71.149   14.414 12.45982 18.67291 
1 1 1    6    0   20 o   54.047   10.970  264.795   91.333  284.692  114.066  229.250  152.461   54.705   13.220   47.796   16.483 6.908409 21.12910 
1 1 1    6    0   21 o   61.081   11.406  348.396  107.032  466.791  147.076  215.105  156.054   68.607   13.916   45.064   16.551 23.54318 21.62415 
1 1 1    6    0   22 o   31.049   12.319   80.521   90.951  157.792  120.596 -21.4048  138.505   38.493   14.471   28.274   13.069 10.21861 19.49888 
1 1 1    6    1    0 o   99.821   7.0908  802.968  112.163  1021.05  202.797  706.853  134.629  111.773   11.541   93.282   9.1669 18.49150 14.73880 
1 1 1    6    1    1 o  157.598   9.0402  2004.18  226.296  2025.04  324.345  1984.39  315.884  157.440   13.033  155.904   12.816 1.536911 18.27904 
1 1 1    6    1    2 o  210.458   11.317  3585.75  378.499  3342.82  454.200  4137.88  684.725  202.327   14.164  223.016   19.444 -20.68962 24.05550 
1 1 1    6    1    3 o  187.605   10.265  2840.44  306.002  2633.93  363.926  3338.75  565.320  180.050   12.755  201.173   17.802 -21.12367 21.89953 
1 1 1    6    1    4 o  216.528   11.406  3785.85  392.532  3485.08  444.294  4855.70  837.954  207.201   13.518  241.503   21.995 -34.30196 25.81654 
1 1 1    6    1    5 o  214.701   11.437  3719.37  390.254  3451.75  459.443  4412.65  739.482  206.194   14.054  231.191   20.258 -24.99638 24.65526 
1 1 1    6    1    6 o  109.708   10.143  974.718  175.488  974.718  175.488   0.0000   0.0000  109.708   10.143  ?   ?  0.000000 10.14347 
1 1 1    6    1    7 o   61.494   6.9650  306.527   67.112  299.976   84.997  317.373  109.366   60.483   9.0918   61.806   11.518 -1.323376 14.67371 
1 1 1    6    1    8 o   70.276   6.8119  399.154   75.396  335.745   86.402  601.577  154.376   64.099   8.6737   85.589   11.608 -21.48973 14.49041 
1 1 1    6    1    9 f   88.339   11.171  640.192  153.880   0.0000   0.0000  640.192  153.880  ?   ?    88.339   11.171 0.000000 11.17077 
1 1 1    6    1   10 o  148.008   8.7637  1770.95  205.968  1662.47  254.810  1975.45  349.842  142.749   11.283  154.667   14.344 -11.91818 18.25013 
1 1 1    6    1   11 o  138.027   8.3617  1543.13  183.220  1405.58  211.094  1963.26  368.918  131.220   10.165  153.165   15.306 -21.94485 18.37386 
1 1 1    6    1   12 o  104.360   7.3855  884.163  122.142  797.821  142.418  1124.30  237.511   98.633   9.1571  115.727   13.098 -17.09453 15.98130 
1 1 1    6    1   13 f  162.532   9.5828  2175.27  247.327  2108.77  325.225  2266.48  380.879  157.942   13.026  162.416   14.867 -4.474609 19.76657 
1 1 1    6    1   14 o   83.558   7.4538  573.630   98.299  553.207  122.864  609.950  163.852   81.243   9.6715   84.019   12.616 -2.776161 15.89684 
1 1 1    6    1   15 o   39.477   14.458  120.478  118.956   0.0000   0.0000  120.478  118.956  ?   ?    39.477   14.458 0.000000 14.45797 
1 1 1    6    1   16 f  129.638   8.6678  1400.72  178.196  1369.81  232.640  1444.60  277.186  126.000   11.710  127.558   13.846 -1.557449 18.13371 
1 1 1    6    1   17 o   27.360   10.464   47.901   63.725   56.768   72.254   16.852  135.203   29.271   11.155   32.734   14.145 -3.463266 18.01439 
1 1 1    6    1   18 o   60.196   11.815  324.526  109.393  324.526  109.393   0.0000   0.0000   60.196   11.815  ?   ?  0.000000 11.81537 
1 1 1    6    1   19 o  157.878   10.369  2148.80  259.664  2313.63  392.895  2020.97  346.000  156.140   16.002  147.394   14.923 8.746002 21.88058 
1 1 1    6    1   20 o   43.653   17.107  176.652  173.380   0.0000   0.0000  176.652  173.380  ?   ?    43.653   17.107 0.000000 17.10670 
1 1 1    6    1   21 o   24.342   11.060 -25.8968   93.629 -85.5215  111.513  116.576  172.377   23.686   11.197   38.565   16.297 -14.87908 19.77218 
1 1 1    6    1   22 o   70.853   11.291  490.102  123.317  900.740  227.421  319.080  146.766   87.355   16.933   51.212   16.110 36.14310 23.37257 
1 1 1    6    2    0 o  106.962   10.517  930.819  177.101  930.819  177.101   0.0000   0.0000  106.962   10.517  ?   ?  0.000000 10.51662 
1 1 1    6    2    1 o  269.034   14.264  5895.92  609.894  6336.07  986.872  5623.93  775.777  274.601   22.736  260.745   18.779 13.85641 29.48864 
1 1 1    6    2    2 o   34.447   10.208   96.785   60.084  148.850   85.274   45.452   84.673   42.406   12.044   30.592   11.964 11.81389 16.97603 
1 1 1    6    2    3 o  317.578   24.345  8446.47  1223.80   0.0000   0.0000  8446.47  1223.80  ?   ?   317.578   24.345 0.000000 24.34507 
1 1 1    6    2    4 o   85.469   7.2420  588.826   97.798  628.567  139.751  550.687  136.908   87.894   10.156   82.095   10.711 5.798393 14.75983 
1 1 1    6    2    5 o  273.104   14.408  6046.61  625.385  5785.71  799.766  6457.20  1003.30  265.536   19.009  278.947   22.748 -13.41043 29.64462 
1 1 1    6    2    6 o  186.148   10.389  2792.92  307.239  2679.46  396.617  2963.17  485.839  181.582   13.797  190.372   16.153 -8.789764 21.24307 
1 1 1    6    2    7 o  221.800   11.879  3979.12  418.738  3707.02  498.492  4631.33  771.763  213.247   14.746  236.111   20.702 -22.86472 25.41689 
1 1 1    6    2    8 o  246.653   12.637  4938.57  495.484  4547.60  538.400  7101.86  1266.45  236.052   14.368  286.711   28.053 -50.65923 31.51827 
1 1 1    6    2    9 o   21.935   9.2176   5.2183   54.653   2.0511   61.132   17.828  121.977   22.828   9.6789   32.983   13.810 -10.15486 16.86448 
1 1 1    6    2   10 o  148.484   8.7949  1784.18  207.368  1621.82  233.243  2396.55  452.978  141.119   10.436  169.064   17.030 -27.94452 19.97342 
1 1 1    6    2   11 o  126.045   8.1280  1288.54  162.538  1167.39  184.891  1700.68  341.017  119.494   9.7865  142.110   15.285 -22.61569 18.14967 
1 1 1    6    2   12 o  124.571   11.331  1289.33  222.679  1289.33  222.679   0.0000   0.0000  124.571   11.331  ?   ?  0.000000 11.33106 
1 1 1    6    2   13 o  135.803   8.6030  1514.06  185.384  1405.58  221.238  1769.78  339.679  129.773   10.786  142.791   15.145 -13.01735 18.59365 
1 1 1    6    2   14 o   90.959   7.8926  682.239  113.373  645.882  134.877  769.775  209.286   87.711   9.8089   93.270   14.542 -5.559158 17.54111 
1 1 1    6    2   15 o  100.293   7.9204  832.170  125.672  792.862  152.258  916.186  222.600   96.861   9.9990  101.523   14.130 -4.661743 17.30976 
1 1 1    6    2   16 o   78.765   8.5327  519.939  105.483  503.292  123.203  565.645  204.152   76.635   10.344   77.127   17.049 -0.4921341 19.94095 
1 1 1    6    2   17 o   66.547   9.1397  377.347   94.450  374.685  109.491  385.091  186.722   65.482   10.864   62.313   17.864 3.169456 20.90783 
1 1 1    6    2   18 o  108.017   11.643  1023.49  197.428  1023.49  197.428   0.0000   0.0000  108.017   11.643  ?   ?  0.000000 11.64308 
1 1 1    6    2   19 o   27.632   11.393   32.219   81.219   44.265   89.766 -22.1527  190.711   29.628   12.069   35.194   15.909 -5.566433 19.96836 
1 1 1    6    2   20 o   52.604   18.897  313.064  201.876   0.0000   0.0000  313.064  201.876  ?   ?    52.604   18.897 0.000000 18.89657 
1 1 1    6    2   21 o   47.400   13.279  227.476  104.402  250.386  124.626  173.563  191.178   48.564   14.772   41.773   17.373 6.791588 22.80447 
1 1 1    6    3    0 f  222.551   17.455  4072.03  614.638   0.0000   0.0000  4072.03  614.638  ?   ?   222.551   17.455 0.000000 17.45500 
1 1 1    6    3    1 o  270.621   14.367  5950.59  617.916  6277.54  966.725  5724.74  803.476  274.497   22.272  263.496   19.251 11.00156 29.43866 
1 1 1    6    3    2 o  161.220   13.522  2114.46  344.503   0.0000   0.0000  2114.46  344.503  ?   ?   161.220   13.522 0.000000 13.52188 
1 1 1    6    3    3 o   75.174   7.9738  457.639   94.149  576.864  149.383  379.075  121.264   83.923   11.459   67.701   11.650 16.22134 16.34121 
1 1 1    6    3    4 o  241.091   12.825  4698.49  491.413  5406.88  886.437  4384.20  590.449  255.503   21.965  231.979   16.056 23.52385 27.20774 
1 1 1    6    3    5 o  217.247   17.023  3860.66  585.163  3860.66  585.163   0.0000   0.0000  217.247   17.023  ?   ?  0.000000 17.02333 
1 1 1    6    3    6 o  120.503   8.2645  1169.53  157.888  1136.49  208.713  1213.72  241.415  118.295   11.195  122.001   12.587 -3.706223 16.84498 
1 1 1    6    3    7 o  267.792   14.104  5836.13  600.304  5432.89  706.732  6880.74  1137.51  257.033   17.340  284.756   25.308 -27.72342 30.67873 
1 1 1    6    3    8 o  108.673   8.1381  953.663  140.038  864.157  166.254  1172.26  259.819  103.030   10.253  119.263   13.920 -16.23335 17.28860 
1 1 1    6    3    9 o  166.950   9.5781  2256.71  253.989  2054.30  282.146  3121.70  583.260  158.816   11.210  192.400   19.265 -33.58324 22.28909 
1 1 1    6    3   10 o  207.355   11.261  3511.59  371.051  3223.31  412.919  4720.75  845.676  197.784   13.164  232.244   23.137 -34.45995 26.62020 
1 1 1    6    3   11 o   41.417   10.708  145.605   71.261  117.308   79.995  254.370  156.831   37.854   11.891   54.422   16.576 -16.56802 20.39986 
1 1 1    6    3   12 o  127.986   8.4341  1339.77  171.209  1227.54  198.698  1663.28  337.358  121.725   10.332  138.800   15.503 -17.07479 18.63031 
1 1 1    6    3   13 o   50.926   9.9690  221.376   78.078  199.252   86.864  314.446  178.164   47.876   11.516   58.641   17.624 -10.76478 21.05261 
1 1 1    6    3   14 o   45.116   17.260  152.102  173.395   0.0000   0.0000  152.102  173.395  ?   ?    45.116   17.260 0.000000 17.25991 
1 1 1    6    3   15 o   98.057   8.2063  798.351  127.170  725.957  143.353  1065.77  275.520   92.677   9.8486  107.485   16.606 -14.80724 19.30691 
1 1 1    6    3   16 o   75.553   8.7156  480.608  103.104  431.103  112.888  729.615  253.182   70.782   10.301   86.007   18.966 -15.22533 21.58272 
1 1 1    6    3   17 o   42.551   11.598  162.170   80.876  136.493   86.612  336.965  225.982   39.314   12.377   57.558   20.055 -18.24395 23.56658 
1 1 1    6    3   18 o   67.635   10.419  398.243  108.790  431.835  125.031  293.553  220.724   69.794   11.642   54.307   19.724 15.48716 22.90315 
1 1 1    6    3   19 o   51.381   12.128  244.229   97.798  225.591  107.136  337.371  239.507   48.747   13.375   55.237   20.466 -6.490051 24.44908 
1 1 1    6    3   20 o   68.537   11.187  430.951  118.070  397.122  135.060  540.606  243.163   63.706   13.699   66.036   20.731 -2.329559 24.84775 
1 1 1    6    3   21 o   36.906   13.243  135.931   99.120  146.655  122.418  115.519  168.897   38.021   14.513   37.020   15.902 1.001244 21.52909 
1 1 1    6    4    0 o  179.600   10.256  2599.54  292.582  2498.98  383.475  2739.61  452.613  175.331   13.824  183.157   15.643 -7.825485 20.87634 
1 1 1    6    4    1 f  320.041   16.866  8346.23  857.908  8470.86  1249.54  8235.10  1179.97  318.560   24.787  314.681   23.683 3.879944 34.28222 
1 1 1    6    4    2 o  179.615   10.267  2598.85  292.926  2608.73  417.040  2589.22  411.535  179.018   14.736  178.379   14.592 0.6390228 20.73850 
1 1 1    6    4    3 o  286.329   15.034  6652.44  684.183  7482.32  1197.95  6250.71  833.494  299.141   25.345  276.092   19.043 23.04892 31.70236 
1 1 1    6    4    4 o  478.444   37.876 20136.57  2866.78 20136.57  2866.78   0.0000   0.0000  478.444   37.876  ?   ?  0.000000 37.87573 
1 1 1    6    4    5 o  364.213   19.047 10898.09  1102.63 12015.28  1875.63 10308.10  1363.03  372.988   31.832  350.847   24.511 22.14023 40.17525 
1 1 1    6    4    6 o  153.263   9.5430  1895.31  232.128  1883.59  322.109  1907.97  334.816  151.926   13.431  152.796   13.890 -0.8694458 19.32136 
1 1 1    6    4    7 o  201.471   16.615  3348.51  529.147   0.0000   0.0000  3348.51  529.147  ?   ?   201.471   16.615 0.000000 16.61455 
1 1 1    6    4    8 o   83.123   8.9290  562.685  116.527  491.261  140.796  717.990  207.616   76.970   11.848   92.653   14.526 -15.68295 18.74541 
1 1 1    6    4    9 o  129.292   8.9869  1355.95  184.180  1350.30  244.964  1363.30  279.350  128.148   12.129  128.179   13.886 -0.3187561E-01 18.43690 
1 1 1    6    4   10 o   91.697   8.5023  686.062  122.939  616.617  144.308  869.848  234.761   86.307   10.713  101.188   15.000 -14.88045 18.43283 
1 1 1    6    4   11 o   53.126   12.305  243.070  102.217  243.070  102.217   0.0000   0.0000   53.126   12.305  ?   ?  0.000000 12.30466 
1 1 1    6    4   12 o  131.502   8.8927  1422.73  185.427  1311.28  216.852  1725.88  357.626  125.229   10.967  140.126   16.306 -14.89682 19.65092 
1 1 1    6    4   13 o  138.216   9.2584  1584.95  202.927  1460.86  234.229  1958.38  406.330  131.448   11.281  146.623   17.735 -15.17494 21.01873 
1 1 1    6    4   14 o   26.709   10.809   30.724   71.464   37.615   77.291  -9.8691  187.595   28.127   11.291   36.761   16.252 -8.633265 19.78887 
1 1 1    6    4   15 o   30.283   11.725   56.578   80.698   70.084   86.713 -30.7617  220.510   32.220   12.234   38.337   17.238 -6.116966 21.13834 
1 1 1    6    4   16 o   61.133   10.320  323.972   97.049  300.951  105.754  446.793  244.271   58.199   11.796   65.481   20.805 -7.282711 23.91641 
1 1 1    6    4   17 o   44.880   13.175  183.481  100.493  183.481  100.493   0.0000   0.0000   44.880   13.175  ?   ?  0.000000 13.17487 
1 1 1    6    4   18 o   49.817   12.230  226.415   96.460  207.707  104.342  336.395  252.986   47.347   13.279   56.646   21.025 -9.299129 24.86725 
1 1 1    6    4   19 o   77.586   20.814  700.024  262.912   0.0000   0.0000  700.024  262.912  ?   ?    77.586   20.814 0.000000 20.81395 
1 1 1    6    4   20 o   28.074   12.079   24.802   97.731   52.337  109.265 -85.3589  218.552   31.065   13.043   33.141   15.669 -2.075346 20.38668 
1 1 1    6    4   21 o   38.647   12.679  154.603   90.269  160.231  124.871  148.443  130.645   38.601   14.676   37.669   14.822 0.9327126 20.85839 
1 1 1    6    5    0 o  192.728   10.977  2994.78  336.058  2914.40  452.077  3094.06  502.414  189.199   15.106  194.650   16.333 -5.450439 22.24822 
1 1 1    6    5    1 o  306.384   23.535  7797.74  1141.33   0.0000   0.0000  7797.74  1141.33  ?   ?   306.384   23.535 0.000000 23.53466 
1 1 1    6    5    2 o  153.795   13.631  1924.23  330.920  1924.23  330.920   0.0000   0.0000  153.795   13.631  ?   ?  0.000000 13.63133 
1 1 1    6    5    3 o  193.523   11.081  3022.62  340.610  3198.93  527.459  2896.51  446.091  197.589   16.899  188.507   14.959 9.081863 22.56884 
1 1 1    6    5    4 o  232.161   12.661  4365.45  467.081  5017.48  834.464  4067.96  563.651  245.528   21.525  223.081   15.946 22.44722 26.78819 
1 1 1    6    5    5 o  110.780   9.2601  992.919  162.122  975.530  223.820  1012.11  235.151  109.015   13.137  110.963   13.569 -1.948517 18.88613 
1 1 1    6    5    6 o  185.972   15.846  2847.74  465.546   0.0000   0.0000  2847.74  465.546  ?   ?   185.972   15.846 0.000000 15.84566 
1 1 1    6    5    7 o  151.430   9.8615  1858.10  236.889  1890.90  338.685  1826.68  331.457  151.512   14.179  148.915   14.124 2.596985 20.01336 
1 1 1    6    5    8 o  166.178   10.350  2245.67  272.982  2278.68  388.974  2213.64  383.201  165.726   14.873  163.329   14.872 2.397720 21.03349 
1 1 1    6    5    9 o  141.176   9.6436  1625.34  215.855  1651.08  301.410  1598.24  309.272  140.795   13.590  138.224   14.231 2.571320 19.67809 
1 1 1    6    5   10 o  153.779   13.873  1991.71  336.603  1991.71  336.603   0.0000   0.0000  153.779   13.873  ?   ?  0.000000 13.87256 
1 1 1    6    5   11 o   47.299   12.531  194.038   96.050  177.953  114.000  233.396  178.325   45.640   14.173   52.430   17.833 -6.790359 22.77886 
1 1 1    6    5   12 o  103.042   9.2911  882.006  151.062  826.762  179.486  1016.18  279.719   98.641   11.632  106.003   17.128 -7.362770 20.70408 
1 1 1    6    5   13 f   61.960   10.890  330.760  103.696  300.789  118.294  430.209  215.483   58.165   13.069   66.768   19.205 -8.603714 23.22988 
1 1 1    6    5   14 o  122.123   9.2479  1246.88  178.802  1134.05  201.082  1673.04  390.807  115.300   11.070  132.607   19.022 -17.30668 22.00841 
1 1 1    6    5   15 o  133.256   9.6201  1496.84  203.096  1386.88  231.514  1864.08  423.095  126.734   11.581  137.817   19.817 -11.08381 22.95298 
1 1 1    6    5   16 o  107.114   11.915  1003.98  200.115  1003.98  200.115   0.0000   0.0000  107.114   11.915  ?   ?  0.000000 11.91486 
1 1 1    6    5   17 o   54.609   12.735  271.536  108.880  310.463  120.693  101.374  252.344   58.185   13.296   45.005   19.386 13.18000 23.50740 
1 1 1    6    5   18 o   36.510   13.338  111.320  101.148  153.727  109.813 -126.0060  259.780   41.015   13.994   36.359   17.157 4.655724 22.14045 
1 1 1    6    5   19 o   52.187   13.899  269.390  117.765  320.624  135.813  114.137  236.420   56.252   14.900   41.861   18.386 14.39027 23.66531 
1 1 1    6    5   20 o   42.199   13.554  184.880  103.464  241.200  128.250   79.904  175.093   46.797   15.097   35.746   15.757 11.05130 21.82208 
1 1 1    6    6    1 o  230.363   12.774  4295.61  467.505  4277.70  654.321  4314.28  668.201  228.190   18.127  229.052   18.446 -0.8620758 25.86185 
1 1 1    6    6    2 o  294.684   15.813  7080.82  740.546  7105.93  1053.84  7056.34  1040.86  291.791   22.825  290.885   22.612 0.9064331 32.12886 
1 1 1    6    6    3 o  296.432   15.942  7179.06  751.003  7285.59  1091.09  7083.16  1035.26  294.639   23.410  291.057   22.474 3.581329 32.45162 
1 1 1    6    6    4 o  188.983   11.256  2892.33  337.763  2949.35  489.307  2840.42  466.824  189.265   16.370  185.877   15.899 3.387726 22.81963 
1 1 1    6    6    5 o  221.400   12.564  3987.92  441.867  4192.34  680.261  3838.71  581.165  224.129   19.215  215.428   17.053 8.701065 25.69034 
1 1 1    6    6    6 o  167.816   10.535  2285.94  280.570  2470.53  442.271  2161.61  362.955  172.464   16.270  162.019   14.188 10.44437 21.58723 
1 1 1    6    6    7 o  294.229   15.792  7183.48  738.424  8755.38  1466.80  6649.87  854.620  309.906   30.052  280.454   19.221 29.45154 35.67261 
1 1 1    6    6    8 o  191.095   11.491  2996.91  348.607  3446.06  603.630  2772.13  427.016  200.146   19.142  182.060   14.834 18.08632 24.21688 
1 1 1    6    6    9 o  136.127   14.096  1564.91  301.617  1564.91  301.617   0.0000   0.0000  136.127   14.096  ?   ?  0.000000 14.09567 
1 1 1    6    6   10 o   80.512   11.236  546.180  140.355  681.815  200.682  416.308  196.373   88.583   14.720   67.719   17.907 20.86457 23.18032 
1 1 1    6    6   11 o   92.741   10.621  723.323  154.281  753.435  203.594  682.709  236.446   92.887   14.192   86.303   17.769 6.583702 22.74086 
1 1 1    6    6   12 o  124.605   16.081  1394.20  312.149   0.0000   0.0000  1394.20  312.149  ?   ?   124.605   16.081 0.000000 16.08111 
1 1 1    6    6   13 o   38.348   13.708  116.254  106.118  115.519  122.629  118.446  211.745   39.271   14.626   44.973   18.452 -5.701359 23.54558 
1 1 1    6    6   14 o   67.135   12.696  400.455  130.974  446.630  153.371  276.075  251.717   70.154   14.194   54.996   20.854 15.15788 25.22590 
1 1 1    6    6   15 o   80.860   10.853  565.596  136.438  542.232  154.901  646.451  288.165   77.939   12.912   77.596   22.175 0.3426285 25.66046 
1 1 1    6    6   16 o   60.291   12.940  329.366  120.711  326.884  134.814  339.403  271.084   59.289   14.399   57.940   21.713 1.349472 26.05350 
1 1 1    6    6   17 f   82.170   11.558  598.001  147.289  632.957  170.666  495.976  291.568   83.304   13.291   65.501   22.782 17.80304 26.37564 
1 1 1    6    6   18 o   40.784   18.250   62.832  243.988   0.0000   0.0000   62.832  243.988  ?   ?    40.784   18.250 0.000000 18.25042 
1 1 1    6    6   19 o  102.651   10.626  957.802  171.467  976.343  215.663  925.941  282.707   99.483   13.977   87.216   20.643 12.26700 24.92958 
1 1 1    6    7    0 o  213.845   12.363  3706.72  419.872  3507.03  535.667  4024.88  676.148  206.728   16.379  220.328   19.439 -13.59940 25.41994 
1 1 1    6    7    1 o   38.119   15.042   67.990  134.899  129.095  182.995  -4.7386  199.642   46.681   17.762   40.332   17.306 6.349606 24.79862 
1 1 1    6    7    2 o  331.794   17.818  9071.29  939.505  8812.29  1244.99  9413.87  1431.84  322.550   24.379  330.957   27.370 -8.407135 36.65308 
1 1 1    6    7    3 o  180.920   16.603  2707.10  473.758   0.0000   0.0000  2707.10  473.758  ?   ?   180.920   16.603 0.000000 16.60260 
1 1 1    6    7    4 o   63.807   14.368  345.306  142.712  323.876  188.345  374.197  218.686   61.846   18.003   66.302   19.427 -4.456284 26.48613 
1 1 1    6    7    5 o  312.615   16.882  8118.12  838.651  9210.63  1486.00  7607.51  1015.90  320.563   29.390  298.972   21.446 21.59125 36.38297 
1 1 1    6    7    6 o   70.951   14.072  427.866  153.629  397.610  214.128  459.963  220.542   67.597   19.045   72.512   18.882 -4.915771 26.81899 
1 1 1    6    7    7 f  107.353   11.149  951.868  188.122  1328.35  324.887  761.971  230.739  124.584   16.776   94.221   15.921 30.36293 23.12790 
1 1 1    6    7    8 o   41.704   17.296   59.849  188.746   59.849  188.746   0.0000   0.0000   41.704   17.296  ?   ?  0.000000 17.29634 
1 1 1    6    7    9 o   58.990   15.000  307.848  141.454  287.375  197.516  329.404  202.677   57.186   18.755   60.541   18.913 -3.355522 26.63552 
1 1 1    6    7   10 o  116.665   11.157  1145.10  205.082  1312.09  314.127  1021.05  270.744  121.299   16.677  107.012   16.384 14.28668 23.37843 
1 1 1    6    7   11 o  170.232   17.514  2634.75  468.771   0.0000   0.0000  2634.75  468.771  ?   ?   170.232   17.514 0.000000 17.51428 
1 1 1    6    7   12 o   27.464   12.617 -72.1016  126.315 -73.5225  154.220 -69.2057  220.172   30.686   14.039   37.179   16.919 -6.493595 21.98537 
1 1 1    6    7   13 o   38.425   14.961   99.432  131.964   96.740  152.083  107.633  265.482   39.639   15.864   47.093   20.075 -7.454559 25.58665 
1 1 1    6    7   14 o   82.802   12.007  600.951  153.947  607.755  181.902  583.774  289.004   81.683   14.493   73.679   22.514 8.003960 26.77532 
1 1 1    6    7   15 o   51.149   16.382  246.565  151.228  246.565  151.228   0.0000   0.0000   51.149   16.382  ?   ?  0.000000 16.38243 
1 1 1    6    7   16 o   85.130   11.986  641.681  158.251  651.736  185.760  615.072  302.185   84.077   14.368   73.484   23.117 10.59328 27.21782 
1 1 1    6    7   17 o   37.766   17.480 -44.5167  248.979   0.0000   0.0000 -44.5167  248.979  ?   ?    37.766   17.480 0.000000 17.47957 
1 1 1    6    7   18 o   50.422   14.896  259.858  128.099  236.160  148.940  327.209  251.085   47.438   16.295   52.091   20.532 -4.653236 26.21239 
1 1 1    6    7   19 f   31.117   12.508   75.436   94.986   86.497  129.072   62.369  140.289   33.759   14.175   32.880   14.308 0.8785133 20.14062 
1 1 1    6    8    0 o  155.955   15.744  2010.41  386.266   0.0000   0.0000  2010.41  386.266  ?   ?   155.955   15.744 0.000000 15.74364 
1 1 1    6    8    1 o   61.240   20.158  303.634  228.103   0.0000   0.0000  303.634  228.103  ?   ?    61.240   20.158 0.000000 20.15808 
1 1 1    6    8    2 o  135.585   10.524  1494.85  225.807  1413.71  290.948  1617.76  358.081  130.809   14.171  139.237   16.441 -8.428497 21.70540 
1 1 1    6    8    3 o  220.363   12.821  3972.77  448.684  3879.36  602.470  4089.10  672.334  215.324   17.699  220.116   19.346 -4.792755 26.22056 
1 1 1    6    8    4 o  241.481   13.872  4805.84  532.051  5304.45  877.426  4515.89  669.097  247.459   22.475  231.334   18.283 16.12431 28.97214 
1 1 1    6    8    5 o   53.302   16.865  237.782  160.636  226.242  211.151  253.638  247.501   54.284   19.344   57.689   20.896 -3.405155 28.47536 
1 1 1    6    8    6 o  206.921   12.583  3549.86  413.333  4323.23  766.754  3233.07  490.742  220.065   22.145  195.242   15.896 24.82292 27.25994 
1 1 1    6    8    7 o   93.898   12.939  747.070  188.640  941.387  280.618  586.863  254.801  103.211   17.682   80.035   20.013 23.17573 26.70505 
1 1 1    6    8    8 o   84.837   13.827  622.421  180.658  697.342  257.718  550.037  253.317   87.126   19.074   76.587   20.379 10.53883 27.91296 
1 1 1    6    8    9 o  187.163   12.336  2967.14  366.209  4036.26  763.561  2647.75  417.340  203.073   24.040  174.191   15.172 28.88216 28.42764 
1 1 1    6    8   10 o  141.607   17.062  1816.93  377.618   0.0000   0.0000  1816.93  377.618  ?   ?   141.607   17.062 0.000000 17.06217 
1 1 1    6    8   11 o  108.015   12.438  1008.32  210.379  1332.41  336.374  800.097  269.620  119.494   18.225   91.480   19.095 28.01477 26.39681 
1 1 1    6    8   12 o   50.100   17.369  225.313  169.410  310.869  215.547   87.066  273.997   57.090   19.603   46.740   20.167 10.34954 28.12475 
1 1 1    6    8   13 o  100.119   12.361  877.500  193.209  803.837  233.718  1036.50  343.375   92.806   16.388   99.954   22.123 -7.148415 27.53154 
1 1 1    6    8   14 o  110.760   15.682  1133.24  269.313  1133.24  269.313   0.0000   0.0000  110.760   15.682  ?   ?  0.000000 15.68250 
1 1 1    6    8   15 o   52.060   16.513  259.287  153.932  334.201  180.579   60.150  294.417   58.097   17.804   45.558   20.239 12.53857 26.95578 
1 1 1    6    8   16 o   43.303   19.390   67.604  275.901   0.0000   0.0000   67.604  275.901  ?   ?    43.303   19.390 0.000000 19.39017 
1 1 1    6    8   17 o   38.681   15.153  126.537  136.008  181.936  162.270  -4.2875  249.360   43.499   16.684   38.288   17.640 5.210869 24.28015 
1 1 1    6    8   18 o   53.861   13.657  298.711  117.489  338.915  157.001  247.541  177.121   54.248   16.597   45.866   17.469 8.381744 24.09602 
1 1 1    6    9    0 o  147.072   8.8802  1750.91  207.337  1875.66  270.957  1574.67  322.057  151.566   11.289  137.585   14.914 13.98122 18.70507 
1 1 1    6    9    1 o  124.174   11.431  1264.56  223.869  1299.89  314.668  1228.35  318.566  124.216   16.274  120.385   17.069 3.830956 23.58312 
1 1 1    6    9    2 o  133.329   11.338  1458.89  238.831  1408.02  315.966  1526.70  364.785  129.352   15.631  133.914   17.497 -4.561737 23.46212 
1 1 1    6    9    3 o  121.781   11.822  1225.61  226.738  1177.14  296.200  1294.20  352.378  117.557   16.230  122.161   18.678 -4.603577 24.74416 
1 1 1    6    9    4 o   45.693   17.195  141.150  170.354   29.998  220.125  307.129  268.990   42.979   18.299   61.334   21.836 -18.35524 28.48993 
1 1 1    6    9    5 o   85.946   18.870  664.499  251.598  664.499  251.598   0.0000   0.0000   85.946   18.870  ?   ?  0.000000 18.87021 
1 1 1    6    9    6 o  125.713   11.908  1324.71  235.931  1368.99  329.183  1277.94  338.319  124.835   16.972  119.689   18.303 5.145393 24.96137 
1 1 1    6    9    7 o   87.289   14.975  669.633  200.994  592.879  262.832  777.742  311.929   79.026   20.630   89.874   21.949 -10.84760 30.12257 
1 1 1    6    9    8 o   86.467   16.157  673.589  214.636  904.804  323.612  491.992  286.794   96.566   21.556   70.661   22.553 25.90478 31.19783 
1 1 1    6    9    9 o   99.252   13.842  864.030  213.161  1016.99  319.320  741.078  286.289  102.981   20.162   86.941   20.902 16.04049 29.04158 
1 1 1    6    9   10 o  168.940   12.746  2461.75  340.925  2905.46  571.094  2216.08  424.953  172.944   21.143  155.303   17.458 17.64088 27.41921 
1 1 1    6    9   11 o   75.104   17.704  538.674  208.614  436.143  267.393  698.155  333.485   65.390   21.839   80.265   24.109 -14.87491 32.52988 
1 1 1    6    9   12 o   45.564   17.807  158.885  187.461   36.282  236.373  366.718  307.753   42.012   18.420   60.493   23.030 -18.48092 29.48971 
1 1 1    6    9   13 o   74.945   20.655  581.010  254.839  581.010  254.839   0.0000   0.0000   74.945   20.655  ?   ?  0.000000 20.65521 
1 1 1    6    9   14 o   96.655   14.146  848.951  211.631  874.726  268.611  806.764  343.648   94.223   18.534   84.031   24.277 10.19193 30.54242 
1 1 1    6    9   15 o   38.367   16.011   86.892  163.164   43.948  202.054  167.385  276.626   38.599   16.974   47.394   20.355 -8.794674 26.50342 
1 1 1    6    9   16 o   79.711   14.199  613.327  173.908  766.198  240.123  444.679  252.209   84.535   18.336   60.227   21.175 24.30844 28.01066 
1 1 1    6    9   17 o   32.040   13.466   62.811  116.669  137.062  153.196 -39.7203  180.021   38.746   15.773   31.597   14.706 7.148508 21.56483 
1 1 1    6   10    0 o  255.693   11.654  5365.66  475.309  5427.38  594.681  5256.48  790.895  254.679   14.702  245.420   20.389 9.259216 25.13667 
1 1 1    6   10    1 o   95.048   13.870  765.691  204.078  699.781  270.498  852.776  310.928   88.339   19.699   97.250   20.681 -8.910957 28.56170 
1 1 1    6   10    2 o   61.088   17.819  329.549  184.351  274.449  240.010  408.829  287.898   58.011   20.629   67.788   22.661 -9.776974 30.64411 
1 1 1    6   10    3 o  169.915   16.986  2504.67  454.177  2504.67  454.177   0.0000   0.0000  169.915   16.986  ?   ?  0.000000 16.98577 
1 1 1    6   10    4 o   86.211   15.458  651.439  204.757  556.215  262.094  800.585  328.012   77.092   20.824   91.639   22.586 -14.54699 30.72064 
1 1 1    6   10    5 o   63.229   18.939  367.820  205.995  250.467  258.242  573.124  341.571   55.979   21.147   76.100   24.647 -20.12109 32.47575 
1 1 1    6   10    6 o   47.312   18.787  145.507  211.685   49.289  267.648  306.235  345.926   46.025   19.895   61.046   24.087 -15.02039 31.24138 
1 1 1    6   10    7 o   79.866   23.936  657.345  328.970   0.0000   0.0000  657.345  328.970  ?   ?    79.866   23.936 0.000000 23.93556 
1 1 1    6   10    8 o   66.619   18.792  425.054  208.346  465.165  284.739  378.831  305.663   68.034   22.528   62.821   23.150 5.213814 32.30257 
1 1 1    6   10    9 o   43.297   18.349   76.030  219.526 -31.4283  291.145  217.625  334.203   43.662   19.704   55.222   22.969 -11.55995 30.26189 
1 1 1    6   10   10 o   90.166   17.899  773.276  248.336  847.086  341.254  690.188  362.071   89.042   23.634   78.392   25.374 10.65029 34.67618 
1 1 1    6   10   11 o   52.665   19.595  252.964  219.998  242.094  287.382  268.352  341.927   53.716   21.698   56.301   23.309 -2.584732 31.84526 
1 1 1    6   10   12 o   61.072   20.529  378.699  236.298  629.380  309.083   26.087  366.576   75.707   23.308   48.474   21.970 27.23317 32.03054 
1 1 1    6   10   13 o   55.678   19.537  307.821  214.648  354.118  276.963  238.192  339.658   58.637   21.952   54.055   22.861 4.582489 31.69420 
1 1 1    6   10   14 o   51.265   20.881  256.158  268.686   0.0000   0.0000  256.158  268.686  ?   ?    51.265   20.881 0.000000 20.88072 
1 1 1    6   10   15 o   54.100   17.093  310.661  165.055  567.433  252.877  120.072  217.863   68.755   21.068   41.942   18.040 26.81314 27.73654 
1 1 1    6   10   16 o   48.204   15.576  251.557  136.485  512.966  207.903   53.573  180.932   65.172   18.898   35.540   15.823 29.63226 24.64790 
1 1 1    6   11    0 o   93.869   21.034  819.446  307.124  819.446  307.124   0.0000   0.0000   93.869   21.034  ?   ?  0.000000 21.03399 
1 1 1    6   11    1 o   69.825   9.2221  405.609  100.195  426.122  106.686  252.256  291.701   71.478   9.6005   57.698   22.305 13.77942 24.28381 
1 1 1    6   11    2 o   77.046   17.836  541.878  214.856  499.716  286.708  595.886  324.492   72.190   22.485   77.880   23.866 -5.689331 32.79010 
1 1 1    6   11    3 o   58.238   19.691  304.825  217.402  271.929  279.719  355.012  345.501   57.653   21.954   63.721   24.367 -6.067905 32.79838 
1 1 1    6   11    4 o   43.368   18.278   69.573  215.933   34.566  277.646  123.161  343.513   45.984   20.067   53.068   22.734 -7.084644 30.32347 
1 1 1    6   11    5 o   46.898   21.125 -27.7213  332.910   0.0000   0.0000 -27.7213  332.910  ?   ?    46.898   21.125 0.000000 21.12509 
1 1 1    6   11    6 o   46.762   18.776  143.030  213.812  155.353  277.517  125.031  335.388   50.603   20.979   52.017   22.378 -1.414135 30.67412 
1 1 1    6   11    7 o  135.825   14.256  1624.26  304.244  1690.92  419.501  1550.28  441.903  132.389   20.531  123.767   23.238 8.622849 31.00881 
1 1 1    6   11    8 o   54.058   20.805  252.697  252.891  179.254  324.859  365.661  402.891   52.955   22.374   62.555   25.535 -9.600208 33.95030 
1 1 1    6   11    9 o   55.877   20.849  291.483  249.414  321.681  315.258  240.956  407.786   58.587   23.034   57.360   24.676 1.226757 33.75625 
1 1 1    6   11   10 o  137.996   21.405  1925.05  455.881  1925.05  455.881   0.0000   0.0000  137.996   21.405  ?   ?  0.000000 21.40524 
1 1 1    6   11   11 f   67.745   21.133  479.305  253.137  535.322  330.290  399.561  394.077   69.229   24.238   62.290   25.320 6.938301 35.05149 
1 1 1    6   11   12 f   95.898   18.300  907.716  269.701  1177.14  387.023  653.362  376.044  102.333   24.108   72.790   25.828 29.54327 35.33103 
1 1 1    6   11   13 o   58.434   21.319  390.375  258.296   0.0000   0.0000  390.375  258.296  ?   ?    58.434   21.319 0.000000 21.31923 
1 1 1    6   11   14 o   34.323   15.041   34.062  157.434   15.584  253.234   45.704  200.998   39.374   18.006   37.706   16.738 1.667530 24.58398 
1 1 1    6   11   15 o   28.339   12.771  -6.4047  121.834   20.746  176.647 -31.0381  168.258   33.775   15.285   31.114   14.389 2.661598 20.99247 
1 1 1    6   12    0 o  212.464   10.833  3775.19  365.911  3658.14  414.978  4184.21  775.729  207.454   12.601  206.267   24.029 1.187897 27.13227 
1 1 1    6   12    1 o   66.959   9.6789  377.934  100.372  411.143  105.341   50.663  330.690   69.875   9.7145   49.580   21.761 20.29483 23.83092 
1 1 1    6   12    2 o   55.285   23.350  180.880  353.609   0.0000   0.0000  180.880  353.609  ?   ?    55.285   23.350 0.000000 23.35038 
1 1 1    6   12    3 o   50.615   22.072   84.871  335.361   0.0000   0.0000   84.871  335.361  ?   ?    50.615   22.072 0.000000 22.07192 
1 1 1    6   12    4 o   46.101   19.145  113.442  231.693  107.227  294.329  123.567  375.689   49.235   21.066   53.605   23.369 -4.370487 31.46282 
1 1 1    6   12    5 o   47.824   19.682  139.415  241.826   70.092  311.236  245.021  384.146   48.483   21.199   58.018   24.412 -9.535706 32.33205 
1 1 1    6   12    6 o   42.539   18.994  -5.4286  262.746  157.873  340.067 -247.2970  413.865   52.734   22.606   45.026   21.368 7.708435 31.10652 
1 1 1    6   12    7 o   48.861   20.483  145.877  268.811  107.471  340.662  209.251  437.600   50.529   22.134   57.278   25.089 -6.748238 33.45689 
1 1 1    6   12    8 o   59.204   21.782  347.966  270.427  314.039  330.614  416.552  470.075   58.153   23.349   64.053   26.981 -5.899605 35.68110 
1 1 1    6   12    9 o   51.606   21.029  209.292  272.660  251.280  335.346  127.388  468.358   55.347   23.013   55.139   24.927 0.2080269 33.92542 
1 1 1    6   12   10 o   39.389   18.088 -69.0482  259.237 -86.2532  331.484 -41.9559  415.966   43.341   20.098   48.555   22.515 -5.213669 30.18058 
1 1 1    6   12   11 o   44.443   19.055  113.486  241.713   64.995  330.272  169.417  354.702   46.516   20.989   50.755   22.397 -4.239456 30.69492 
1 1 1    6   12   12 o   35.139   15.949 -17.7465  194.057   0.0000   0.0000 -17.7465  194.057  ?   ?    35.139   15.949 0.000000 15.94940 
1 1 1    6   12   13 o   37.469   15.665   94.022  156.594  221.283  281.038   36.721  188.581   47.746   20.512   36.386   16.180 11.35987 26.12490 
1 1 1    6   12   14 o   30.690   13.127   47.150  114.214   32.566  171.324   58.816  153.233   33.750   15.183   33.959   14.861 -0.2091103 21.24581 
1 1 1    6   13    0 o   63.399   8.9559  338.223   88.044  345.574   91.123  234.940  341.550   64.010   9.1885   56.448   23.327 7.562069 25.07181 
1 1 1    6   13    1 o   75.657   8.8930  479.195  105.269  478.817  109.842  483.457  368.665   75.453   9.3253   68.303   25.375 7.150734 27.03426 
1 1 1    6   13    2 o  111.705   9.1167  1040.80  161.017  979.017  170.996  1524.27  478.339  107.808   10.060  119.325   25.878 -11.51690 27.76452 
1 1 1    6   13    3 o   55.115   21.621  258.269  277.189  339.403  369.788  154.215  418.775   61.061   24.631   55.598   24.443 5.462818 34.70089 
1 1 1    6   13    4 o   44.565   19.632   37.981  271.385  101.943  348.591 -60.4341  432.403   50.823   22.323   49.879   23.068 0.9437675 32.10077 
1 1 1    6   13    5 o   43.337   19.271   16.167  267.522   10.422  333.605   26.518  447.782   46.869   21.127   52.354   23.942 -5.484371 31.93025 
1 1 1    6   13    6 o   58.113   22.038  327.851  281.133  277.294  352.845  415.739  465.223   56.979   23.642   63.941   26.883 -6.962036 35.79941 
1 1 1    6   13    7 o   98.918   25.964  1116.98  414.837  1116.98  414.837   0.0000   0.0000   98.918   25.964  ?   ?  0.000000 25.96415 
1 1 1    6   13    8 o   50.927   21.212  189.566  285.629  284.530  362.871   34.900  463.098   57.078   23.853   52.365   24.094 4.713058 33.90397 
1 1 1    6   13    9 o   52.875   21.185  256.325  271.541  365.336  352.536   97.309  425.783   59.061   23.971   51.562   23.489 7.499153 33.56071 
1 1 1    6   13   10 o   58.529   20.737  381.920  242.318   0.0000   0.0000  381.920  242.318  ?   ?    58.529   20.737 0.000000 20.73703 
1 1 1    6   13   11 o   60.797   16.442  380.744  163.278  473.457  318.802  347.777  190.103   60.311   23.318   56.471   18.394 3.839081 29.69917 
1 1 1    6   13   12 o   31.817   14.028   23.035  138.855  -5.7930  256.345   35.005  165.187   37.941   17.622   34.346   15.214 3.595005 23.28076 
1 1 1    6   13   13 o   41.228   13.985  176.363  109.662  233.314  160.637  126.656  150.074   45.081   16.750   37.534   15.483 7.547558 22.80917 
1 1 1    6   14    0 o  112.469   10.687  1077.85  189.405  1114.64  211.318  927.567  427.121  113.581   11.838   88.618   27.419 24.96226 29.86536 
1 1 1    6   14    1 o   73.487   9.2973  456.853  106.538  438.464  109.879  745.549  435.364   71.720   9.8665   78.511   27.798 -6.791389 29.49717 
1 1 1    6   14    2 o  151.226   11.445  1964.13  274.018  1960.45  318.323  1974.64  538.436  149.003   13.542  133.607   26.202 15.39537 29.49476 
1 1 1    6   14    3 o   61.490   10.816  329.071  102.210  346.741  105.186   29.900  432.803   63.148   10.833   51.470   23.538 11.67782 25.91115 
1 1 1    6   14    4 o   43.534   20.552 -182.4242  373.541 -182.4242  373.541   0.0000   0.0000   43.534   20.552  ?   ?  0.000000 20.55229 
1 1 1    6   14    5 o   47.900   20.807  104.059  295.635  133.079  372.462   54.646  486.027   52.092   22.971   53.825   24.735 -1.732578 33.75650 
1 1 1    6   14    6 o   49.984   21.268  160.517  296.943   17.177  370.569  417.690  496.362   48.192   21.938   63.486   27.266 -15.29367 34.99570 
1 1 1    6   14    7 o   51.336   21.161  221.124  280.081  336.883  368.281   62.328  431.340   58.003   24.117   50.822   23.335 7.181496 33.55839 
1 1 1    6   14    8 o   38.413   17.449 -12.0966  232.867   0.0000   0.0000 -12.0966  232.867  ?   ?    38.413   17.449 0.000000 17.44935 
1 1 1    6   14    9 o   32.786   14.269   26.145  139.541  299.569  323.799 -36.2166  154.638   52.858   22.336   31.050   14.149 21.80821 26.44018 
1 1 1    6   14   10 o   40.942   15.614  153.867  141.633  373.059  320.622  100.724  157.872   54.246   22.524   37.920   15.780 16.32549 27.50194 
1 1 1    6   14   11 o   33.287   13.914   74.836  123.514  114.381  206.702   52.874  154.039   39.198   17.204   33.839   14.852 5.359749 22.72822 
1 1 1    6   15    0 o   36.994   11.601  118.452   76.175  118.203   77.356  126.412  437.611   36.992   11.703   53.875   24.249 -16.88274 26.92493 
1 1 1    6   15    1 o   48.464   22.729 -104.3818  443.742 -104.3818  443.742   0.0000   0.0000   48.464   22.729  ?   ?  0.000000 22.72910 
1 1 1    6   15    2 o  101.149   11.471  887.354  181.797  964.263  198.355  483.538  454.514  105.055   12.056   65.730   27.009 39.32465 29.57750 
1 1 1    6   15    3 o   41.185   12.209  150.905   85.938  144.545   87.382  338.672  474.794   40.413   12.385   60.674   26.363 -20.26168 29.12679 
1 1 1    6   15    4 o   88.788   11.549  690.468  159.689  747.298  170.778  295.017  450.493   92.170   11.894   58.182   25.471 33.98854 28.11101 
1 1 1    6   15    5 o   48.246   20.016  186.071  252.907  130.152  354.972  243.720  360.420   49.432   22.074   53.418   23.089 -3.985119 31.94334 
1 1 1    6   15    6 o   42.326   17.664  125.193  198.629   0.0000   0.0000  125.193  198.629  ?   ?    42.326   17.664 0.000000 17.66436 
1 1 1    6   15    7 o   35.033   14.546   70.998  133.706  157.386  301.360   49.825  149.195   46.808   20.651   34.850   14.957 11.95763 25.49842 
1 1 1    6   15    8 o   46.086   15.557  214.514  135.706  386.879  320.909  176.977  149.755   54.912   22.645   42.928   16.128 11.98483 27.80098 
1 1 1    6   15    9 o   43.924   15.061  202.158  127.201  346.964  238.662  144.704  150.333   51.647   20.117   39.381   15.768 12.26641 25.56056 
1 1 1    6   16    0 o  111.520   13.705  1126.08  238.648  1316.76  282.338  648.972  446.603  119.108   15.209   70.326   27.484 48.78123 31.41152 
1 1 1    6   16    1 o   87.347   10.203  659.860  139.471  666.824  149.190  611.576  392.842   87.310   10.954   69.006   26.079 18.30376 28.28634 
1 1 1    6   16    2 o   23.723   10.269   1.4656   71.502 -15.5262   73.920  248.516  281.862   22.811   10.137   51.445   21.219 -28.63415 23.51643 
1 1 1    6   16    3 o   50.526   11.625  233.661   91.733  264.938  104.863  131.697  189.337   53.371   12.532   42.173   17.393 11.19795 21.43746 
1 1 1    6   16    4 o   26.653   10.882   34.310   73.193   37.452   84.666   25.014  145.610   28.238   11.636   33.223   14.514 -4.984337 18.60290 
1 1 1    6   16    5 o   54.042   11.149  267.333   92.909  368.912  123.981  137.225  140.316   62.495   12.866   39.854   15.453 22.64059 20.10791 
1 1 1    6   16    6 o   28.317   12.833 -21.9729  125.054 -107.8774  255.107   5.1996  143.476   35.175   16.717   31.373   14.020 3.801889 21.81813 
1 1 1    6   16    7 f   28.950   12.758   17.361  114.709 -34.8996  197.044   44.151  141.080   32.861   15.325   32.535   14.248 0.3253098 20.92506 
1 1 1    6   17    0 o   49.026   11.597  222.536   89.266  313.064  110.945   56.337  150.326   57.873   12.393   35.168   15.052 22.70427 19.49704 
1 1 1    6   17    1 o   47.971   10.706  210.081   79.842  256.354   96.637  110.560  141.722   52.445   11.834   37.919   15.265 14.52614 19.31469 
1 1 1    6   17    2 o   39.858   11.042  147.135   72.619  143.943   85.336  155.516  138.268   39.177   12.278   40.941   15.472 -1.764427 19.75182 
1 1 1    6   17    3 o   25.823   10.502   35.744   67.847   43.821   79.022   13.088  132.344   27.789   11.322   30.717   13.611 -2.927666 17.70480 
1 1 1    6   17    4 o   47.443   11.425  215.701   85.428  295.665  108.540   85.521  138.489   54.775   12.675   34.854   14.661 19.92151 19.38023 
1 1 1    6   17    5 o   25.317   10.685   26.907   73.951   44.971   86.651 -21.5267  141.886   28.106   11.693   29.072   13.362 -0.9667835 17.75574 
1 1 1    6   18    0 o   32.532   11.408   96.861   73.177  145.513   86.446 -26.1442  137.454   38.379   12.396   28.549   13.132 9.829365 18.05886 
1 1 1    6   18    1 o   32.629   11.441   98.500   73.606  139.026   88.507   7.6034  132.551   37.435   12.564   29.579   13.326 7.855719 18.31534 
1 1 1    7  -18    0 o   37.099   9.3081  130.497   54.989  257.349   99.484   74.692   65.985   49.574   12.565   28.956   10.740 20.61874 16.52935 
1 1 1    7  -18    1 o   43.849   8.5507  176.304   57.656  317.257  104.203  114.114   69.216   55.983   12.028   34.032   11.099 21.95130 16.36688 
1 1 1    7  -18    2 o   38.295   8.8804  136.636   53.189  203.309   90.657  101.638   65.682   44.171   12.374   32.435   10.824 11.73673 16.43964 
1 1 1    7  -18    3 o   21.737   8.7925   27.205   47.261   21.502   76.218   30.768   60.239   24.659   10.638   23.706   9.7965 0.9532089 14.46171 
1 1 1    7  -18    4 o   40.896   11.161  168.017   74.835  204.142   90.296   88.773  133.736   44.166   12.341   33.162   14.195 11.00375 18.80954 
1 1 1    7  -18    5 f   48.027   11.458  233.287   86.547  327.707  106.555   50.232  148.365   56.471   12.187   31.564   14.170 24.90724 18.69036 
1 1 1    7  -18    6 o   28.996   9.5827   79.194   51.529  121.453   81.079   50.559   66.741   34.338   12.010   26.116   10.489 8.221661 15.94528 
1 1 1    7  -18    7 o   28.755   9.5003   78.834   50.647   85.813   75.095   73.010   68.598   30.010   11.388   28.396   10.858 1.613499 15.73443 
1 1 1    7  -18    8 o   25.030   9.3463   54.780   50.140   54.994   69.867   54.552   71.999   26.260   10.666   26.356   10.781 -0.9666634E-01 15.16546 
1 1 1    7  -18    9 o   17.958   8.0726  -6.3401   48.324 -14.7259   67.291   2.5898   69.440   20.131   9.2336   21.551   9.6834 -1.420050 13.38014 
1 1 1    7  -18   10 o   39.737   13.782  206.975  106.660   0.0000   0.0000  206.975  106.660  ?   ?    39.737   13.782 0.000000 13.78154 
1 1 1    7  -17    0 o   20.280   8.4844   13.457   45.982   48.899   72.564 -10.3239   59.440   27.342   10.953   20.336   9.0606 7.005369 14.21454 
1 1 1    7  -17    1 o   22.765   8.9505   32.124   47.604   38.722   73.702   27.401   62.357   26.513   10.883   24.130   9.9693 2.382349 14.75897 
1 1 1    7  -17    2 o   32.584   9.4018   96.945   51.571  102.758   79.250   92.676   67.919   33.589   11.864   32.062   11.004 1.527554 16.18155 
1 1 1    7  -17    3 o   19.481   8.3390   5.6267   46.155  -2.2084   70.886   11.393   60.813   22.727   10.022   22.400   9.5798 0.3269100 13.86374 
1 1 1    7  -17    4 o   57.939   7.1311  288.762   64.510  345.239  104.626  254.122   81.939   60.413   11.272   52.423   10.166 7.990349 15.17974 
1 1 1    7  -17    5 o   20.018   8.4754   10.213   46.769 -22.3090   71.124   34.989   62.078   21.268   9.6544   24.770   10.057 -3.501266 13.94081 
1 1 1    7  -17    6 o   43.590   8.3042  170.288   55.628  222.716   89.579  137.379   70.971   47.528   11.856   37.703   11.073 9.824760 16.22267 
1 1 1    7  -17    7 o   26.739   9.4649   61.038   50.469   49.399   72.748   71.838   70.075   27.080   10.924   29.234   11.023 -2.154240 15.51912 
1 1 1    7  -17    8 o   31.340   11.289   90.604   72.095  104.168   76.503 -17.0149  215.490   33.024   11.657   33.203   15.655 -0.1793900 19.51851 
1 1 1    7  -17    9 o   23.231   9.2574   35.297   51.562   53.662   74.872   18.730   71.113   27.334   11.063   23.880   10.289 3.454449 15.10808 
1 1 1    7  -17   10 o   17.434   7.9417 -18.2822   48.664 -15.3809   66.745 -21.5748   71.104   20.603   9.3525   20.817   9.5273 -0.2137051 13.35056 
1 1 1    7  -17   11 o   27.833   9.7707   73.004   53.689   71.555   73.320   74.678   78.836   28.321   11.117   28.870   11.465 -0.5485973 15.96942 
1 1 1    7  -17   12 o   27.323   11.736   57.483   91.978   0.0000   0.0000   57.483   91.978  ?   ?    27.323   11.736 0.000000 11.73605 
1 1 1    7  -16    0 o   25.514   9.1127   50.302   46.884   41.962   72.636   56.258   61.382   27.253   10.944   27.663   10.339 -0.4097080 15.05498 
1 1 1    7  -16    1 f   79.555   7.0800  531.681   88.901  759.319  174.313  451.656  103.352   90.903   12.341   72.041   9.2048 18.86219 15.39597 
1 1 1    7  -16    2 o   80.586   8.9332  561.512  112.892  388.424  381.948  578.081  118.172   55.537   23.887   81.557   9.2477 -26.01949 25.61441 
1 1 1    7  -16    3 f   56.842   9.7332  286.350   85.071  270.954  387.177  287.131   87.202   51.545   23.033   56.771   9.9952 -5.226353 25.10849 
1 1 1    7  -16    4 o   27.808   9.2038   65.197   47.528   67.997   74.187   63.247   61.898   30.046   11.338   28.523   10.432 1.522276 15.40724 
1 1 1    7  -16    5 o   45.649   7.7568  179.942   54.457  197.702   84.494  167.322   71.223   46.051   11.529   42.774   10.514 3.276718 15.60349 
1 1 1    7  -16    6 o   50.118   7.4749  215.357   57.926  260.184   89.812  183.427   75.799   53.269   10.937   44.629   10.771 8.640663 15.35037 
1 1 1    7  -16    7 o  110.484   8.0816  1045.04  141.429  1194.97  239.918  965.190  175.085  111.356   13.804  103.499   10.763 7.857651 17.50394 
1 1 1    7  -16    8 o   93.442   7.2038  740.987  106.538  885.233  173.233  653.240  135.111   98.133   11.272   85.272   10.132 12.86105 15.15645 
1 1 1    7  -16    9 o   40.713   8.6545  149.086   54.469  118.364   75.884  181.739   78.233   35.406   11.625   43.595   11.193 -8.189461 16.13812 
1 1 1    7  -16   10 o   51.139   11.443  253.662   91.007  276.238   94.869  -6.7564  322.214   53.405   11.479   38.276   18.353 15.12927 21.64710 
1 1 1    7  -16   11 o   42.242   9.2208  165.754   60.384  206.406   87.009  127.982   83.869   45.263   11.896   35.817   12.230 9.446358 17.06089 
1 1 1    7  -16   12 o   43.482   8.9517  175.899   60.015  180.229   81.592  170.794   88.588   41.938   11.735   40.247   12.493 1.690220 17.14029 
1 1 1    7  -16   13 o   34.365   12.504  124.826   88.762   0.0000   0.0000  124.826   88.762  ?   ?    34.365   12.504 0.000000 12.50364 
1 1 1    7  -16   14 f   28.573   10.402   81.363   61.438  120.234   82.055   31.770   92.684   32.877   12.013   25.689   11.387 7.187611 16.55206 
1 1 1    7  -15    0 o   91.801   6.7753  701.690   98.506  1060.08  219.452  611.258  110.236  107.272   13.098   84.789   8.2558 22.48322 15.48259 
1 1 1    7  -15    1 o   68.131   6.5581  386.842   70.387  618.735  140.003  308.404   81.425   83.587   10.750   59.734   8.8107 23.85324 13.89945 
1 1 1    7  -15    2 o   55.429   6.5205  256.998   56.546  262.719   85.352  252.523   75.490   54.331   10.224   53.796   9.1238 0.5349236 13.70346 
1 1 1    7  -15    3 o   40.224   7.5856  139.269   46.883  185.269   74.005  108.431   60.593   45.319   10.451   34.862   10.229 10.45643 14.62427 
1 1 1    7  -15    4 o   72.564   6.4161  438.164   73.496  499.565  121.603  402.825   92.252   75.119   10.431   68.420   8.6464 6.699165 13.54838 
1 1 1    7  -15    5 o   91.995   7.9567  717.838  115.602  782.375  385.548  711.463  121.177   73.177   26.133   91.261   8.4196 -18.08445 27.45549 
1 1 1    7  -15    6 o   78.444   9.3190  535.421  114.319  435.900  382.919  545.159  119.781   57.444   24.283   78.878   9.7266 -21.43412 26.15814 
1 1 1    7  -15    7 o   80.632   6.6794  543.470   85.130  522.817  118.816  565.257  122.033   77.039   9.8983   80.260   9.7315 -3.221260 13.88088 
1 1 1    7  -15    8 o   44.345   7.8509  170.143   53.499  167.060   75.194  173.305   76.131   42.580   10.995   43.374   10.991 -0.7938194 15.54666 
1 1 1    7  -15    9 o   17.429   7.7484 -11.1625   43.228 -19.8439   60.645  -2.1951   61.635   20.075   9.0320   21.636   9.4479 -1.561411 13.07056 
1 1 1    7  -15   10 o   31.490   9.5588   88.231   52.220   76.620   71.343  101.630   76.642   30.669   11.202   33.882   11.686 -3.212885 16.18813 
1 1 1    7  -15   11 o   67.652   7.1290  389.813   75.768  398.911  105.932  380.285  108.415   66.238   10.367   64.180   10.986 2.057976 15.10463 
1 1 1    7  -15   12 o   63.376   7.5988  348.985   75.282  429.152  114.184  287.342  100.127   67.598   10.966   54.346   11.882 13.25203 16.16895 
1 1 1    7  -15   13 o   21.530   8.9571   19.853   50.842   15.934   67.940   24.841   76.647   23.450   10.080   25.201   10.766 -1.751410 14.74804 
1 1 1    7  -15   14 o   31.655   10.152   96.102   58.058   78.847   76.910  118.960   88.523   29.879   11.480   34.349   12.489 -4.470074 16.96316 
1 1 1    7  -15   15 o   53.428   8.9146  268.768   73.292  234.778   93.512  322.901  118.011   46.429   12.395   52.998   13.818 -6.569214 18.56281 
1 1 1    7  -15   16 o   31.532   10.546  105.703   62.357  165.434   95.434   61.203   82.373   36.664   13.011   26.947   11.320 9.716986 17.24610 
1 1 1    7  -14    0 o   38.748   7.4932  128.392   44.636  131.598   67.040  125.839   59.823   38.428   10.595   37.721   9.8399 0.7067566 14.45979 
1 1 1    7  -14    1 o  152.558   7.4551  1931.02  181.408  1954.51  279.927  1914.02  238.196  148.760   11.897  149.263   10.064 -0.5029602 15.58268 
1 1 1    7  -14    2 o  106.752   7.9982  955.758  135.196  931.130  146.290  1099.91  353.919  104.802   8.8338   99.014   22.871 5.787491 24.51755 
1 1 1    7  -14    3 o   70.885   8.8564  429.223   97.949  438.338  103.765  354.687  296.727   71.388   9.3366   57.164   22.385 14.22487 24.25439 
1 1 1    7  -14    4 o   21.934   8.0053   33.916   36.424   42.753   54.417   26.744   49.026   25.479   9.6878   22.761   9.0404 2.718254 13.25076 
1 1 1    7  -14    5 o   39.538   7.3730  133.619   44.787  135.653   65.697  131.854   61.217   38.939   10.386   38.504   9.9097 0.4354782 14.35550 
1 1 1    7  -14    6 o   61.828   6.6943  319.147   64.964  427.409  112.142  264.465   79.699   69.657   10.413   55.033   9.4182 14.62474 14.04031 
1 1 1    7  -14    7 o   86.375   6.6850  620.565   91.383  660.028  139.058  590.569  121.237   86.790   10.243   82.656   9.3610 4.134666 13.87579 
1 1 1    7  -14    8 o   25.097   9.8647   37.338   57.809   0.0000   0.0000   37.338   57.809  ?   ?    25.097   9.8647 0.000000 9.864655 
1 1 1    7  -14    9 o   49.104   7.0006  204.358   53.278  202.016   75.155  206.723   75.540   47.349   10.249   47.938   10.193 -0.5893517 14.45455 
1 1 1    7  -14   10 o   74.632   6.7549  466.656   79.538  482.237  113.706  451.728  111.301   73.941   9.8888   71.428   10.047 2.513870 14.09724 
1 1 1    7  -14   11 o   35.352   9.2315  111.761   52.619  113.243   71.773  110.038   77.370   35.389   11.281   35.077   11.747 0.3119698 16.28669 
1 1 1    7  -14   12 o   59.983   7.3860  306.659   69.172  389.724  106.684  246.409   90.859   65.724   10.532   51.503   11.365 14.22141 15.49505 
1 1 1    7  -14   13 o   35.436   11.210  116.662   70.982  113.812   72.432  185.676  356.442   35.063   11.349   45.978   21.149 -10.91500 24.00145 
1 1 1    7  -14   14 o   34.776   9.8043  113.058   56.728   65.043   74.262  180.330   87.901   28.929   11.235   42.440   12.283 -13.51116 16.64593 
1 1 1    7  -14   15 o   28.187   11.054   62.586   72.439   62.897   75.224   58.613  268.675   28.410   11.225   37.127   17.498 -8.716614 20.78889 
1 1 1    7  -14   16 o  107.026   8.2846  1034.69  140.324  1012.93  189.881  1060.89  208.289   99.476   12.225   99.627   13.451 -0.1516037 18.17649 
1 1 1    7  -14   17 o   62.045   8.5042  363.967   81.946  505.569  137.651  286.233  101.988   66.083   13.515   49.985   12.751 16.09871 18.58097 
1 1 1    7  -13    0 o   77.662   5.6598  493.195   69.626  547.453  111.942  458.960   88.919   80.459   8.8702   74.160   7.6258 6.298317 11.69756 
1 1 1    7  -13    1 o   35.379   6.9450  106.144   37.792  123.649   56.757   92.203   50.653   37.616   9.4670   32.657   9.2847 4.958920 13.26014 
1 1 1    7  -13    2 o  107.559   6.4061  949.797  109.405  977.199  178.240  933.231  138.584  106.514   10.633  105.605   8.2941 0.9087906 13.48559 
1 1 1    7  -13    3 o   39.817   6.5047  132.954   39.884   98.624   53.173  177.115   60.307   33.691   9.4900   45.382   8.6472 -11.69026 12.83873 
1 1 1    7  -13    4 f   24.573   7.6621   49.980   33.281   60.212   48.413   40.811   45.827   27.425   9.2919   24.275   8.9607 3.150246 12.90866 
1 1 1    7  -13    5 o  128.490   8.3921  1384.30  171.046  1380.38  199.906  1395.01  330.471  127.074   9.9421  119.469   17.893 7.604591 20.46978 
1 1 1    7  -13    6 o   24.754   8.0671   49.872   36.565   48.923   49.757   50.987   53.915   25.843   9.3680   26.563   9.7327 -0.7196999 13.50867 
1 1 1    7  -13    7 f   82.572   6.4973  563.427   84.881  651.167  136.315  507.863  108.478   86.817   10.029   77.159   8.9824 9.657875 13.46317 
1 1 1    7  -13    8 o   57.016   6.3460  270.068   56.732  240.549   75.573  308.181   85.874   52.573   9.3552   59.670   9.3281 -7.096531 13.21112 
1 1 1    7  -13    9 o   54.103   9.5069  256.060   79.046   0.0000   0.0000  256.060   79.046  ?   ?    54.103   9.5069 0.000000 9.506874 
1 1 1    7  -13   10 o   80.004   6.6989  533.221   84.696  506.300  112.982  567.759  127.970   76.359   9.4805   80.412   10.207 -4.053108 13.93091 
1 1 1    7  -13   11 o   19.939   8.1686   15.014   41.420   15.316   55.212   14.626   62.643   22.301   9.3106   23.370   9.8470 -1.068935 13.55175 
1 1 1    7  -13   12 o   36.313   8.9998  117.308   51.863  160.312   71.904   70.672   74.879   41.848   10.723   30.418   11.409 11.43059 15.65756 
1 1 1    7  -13   13 o  123.330   8.3382  1299.65  163.060  1475.49  269.620  1198.25  204.748  124.625   13.795  115.303   11.277 9.321800 17.81816 
1 1 1    7  -13   14 o   41.432   11.484  161.450   78.519  179.985   80.499 -201.5283  356.226   43.767   11.413   38.192   18.551 5.575863 21.78102 
1 1 1    7  -13   15 o   60.485   7.7364  318.122   72.926  330.217  100.109  304.447  106.450   59.308   10.987   55.838   12.286 3.470108 16.48199 
1 1 1    7  -13   16 o   82.346   8.3822  602.967  108.560  709.292  158.126  508.172  149.307   85.122   11.978   69.689   13.919 15.43338 18.36342 
1 1 1    7  -13   17 o   29.269   12.307   60.418   97.526   0.0000   0.0000   60.418   97.526  ?   ?    29.269   12.307 0.000000 12.30715 
1 1 1    7  -13   18 o   31.573   10.596  103.623   62.955  133.079   91.098   76.696   87.101   34.126   12.626   28.833   11.833 5.292521 17.30440 
1 1 1    7  -12    0 o   86.081   7.4402  611.907  101.151  1115.36  314.788  553.939  106.816  107.852   18.993   81.518   8.3323 26.33413 20.73998 
1 1 1    7  -12    1 o   83.000   5.9516  562.063   78.269  647.139  123.423  504.837  101.225   87.910   8.9260   77.816   8.2829 10.09417 12.17703 
1 1 1    7  -12    2 o  125.887   6.6790  1296.24  133.630  1317.30  207.206  1281.25  174.851  124.652   10.520  123.966   8.9022 0.6853561 13.78110 
1 1 1    7  -12    3 o   42.157   6.0210  147.156   39.335  142.451   56.064  151.718   55.203   40.699   8.8856   42.133   8.5075 -1.433907 12.30167 
1 1 1    7  -12    4 o   69.429   5.7634  393.875   63.247  469.459  101.710  346.221   80.760   74.771   8.6905   64.324   8.0476 10.44650 11.84438 
1 1 1    7  -12    5 o   22.138   7.4985   37.851   31.528   39.605   44.383   36.064   44.794   24.006   8.8253   23.550   8.8260 0.4561539 12.48138 
1 1 1    7  -12    6 o   31.016   7.4133   82.269   36.176   83.164   50.379   81.316   51.980   31.231   9.3683   30.989   9.5613 0.2419262 13.38596 
1 1 1    7  -12    7 o   51.654   8.7145  228.157   69.242  239.818   72.487  106.577  234.057   52.911   8.9053   44.454   18.897 8.457706 20.89042 
1 1 1    7  -12    8 f   57.430   5.9856  272.013   54.023  238.029   71.967  315.885   81.769   52.648   8.8864   60.914   8.6599 -8.265636 12.40812 
1 1 1    7  -12    9 o   72.307   6.1961  431.045   70.770  390.862   92.253  488.510  110.321   67.749   8.7410   75.513   9.3602 -7.764015 12.80695 
1 1 1    7  -12   10 o   28.481   8.6609   69.112   42.842   85.521   57.940   49.317   63.637   31.647   10.141   27.337   10.457 4.310171 14.56629 
1 1 1    7  -12   11 o   32.983   9.0397   95.472   48.970   71.815   65.353  125.762   73.950   30.110   10.758   37.433   11.378 -7.323624 15.65878 
1 1 1    7  -12   12 o   29.472   8.9373   75.141   45.667   59.272   62.261   93.619   67.185   28.209   10.438   32.916   10.945 -4.706745 15.12457 
1 1 1    7  -12   13 o   59.970   9.9987  319.058   92.273  339.322   96.491  102.349  315.548   61.793   10.142   45.095   20.416 16.69801 22.79659 
1 1 1    7  -12   14 o   56.421   7.6311  271.820   66.913  295.911   93.459  246.484   95.844   57.265   10.623   51.398   11.922 5.867424 15.96844 
1 1 1    7  -12   15 o   32.410   11.370   90.301   72.691   90.399   74.256   88.042  356.025   32.493   11.483   44.877   20.817 -12.38456 23.77406 
1 1 1    7  -12   16 o   36.440   12.867  125.638   93.212   0.0000   0.0000  125.638   93.212  ?   ?    36.440   12.867 0.000000 12.86675 
1 1 1    7  -12   17 o   84.751   8.4265  637.951  112.399  744.492  168.316  552.201  151.002   86.644   12.544   73.550   13.364 13.09341 18.32897 
1 1 1    7  -12   18 o   37.722   10.859  142.395   68.867  142.915   87.183  141.533  112.303   36.887   12.469   36.365   13.896 0.5214882 18.67014 
1 1 1    7  -12   19 o   42.875   10.688  192.036   72.831  292.740  114.178  122.954   94.567   48.916   13.951   33.019   12.718 15.89680 18.87837 
1 1 1    7  -11    0 o   51.925   5.6886  220.195   46.343  276.020   75.068  185.817   58.908   57.491   8.4373   47.050   8.1446 10.44135 11.72700 
1 1 1    7  -11    1 f   56.406   5.3298  258.680   47.383  307.161   75.615  227.333   60.801   60.847   7.9838   52.339   7.4974 8.508335 10.95222 
1 1 1    7  -11    2 o  134.270   6.5826  1461.63  140.977  1351.64  189.077  1599.33  211.553  127.761   9.3432  138.883   9.6091 -11.12143 13.40257 
1 1 1    7  -11    3 o  128.775   8.5823  1366.24  175.269  1586.05  348.392  1291.77  202.801  133.156   16.776  124.319   10.321 8.836823 19.69652 
1 1 1    7  -11    4 o   91.926   5.9310  686.354   86.498  718.411  132.054  662.264  114.474   92.981   9.0175   89.594   8.0981 3.387016 12.12003 
1 1 1    7  -11    5 o   28.849   7.1617   70.480   32.801   64.775   46.622   76.071   46.158   28.264   9.1007   30.114   8.9524 -1.849695 12.76591 
1 1 1    7  -11    6 o   20.738   7.3764   30.667   30.689   29.136   42.549   32.328   44.307   22.317   8.5471   23.035   8.7456 -0.7173271 12.22858 
1 1 1    7  -11    7 o   88.738   5.9698  642.252   84.005  568.816  108.722  751.042  132.330   82.599   8.3678   94.783   8.8557 -12.18376 12.18377 
1 1 1    7  -11    8 o   64.982   5.8911  345.971   60.396  335.339   84.322  357.172   86.547   63.036   8.6119   65.116   8.5388 -2.079453 12.12749 
1 1 1    7  -11    9 o   96.626   6.3938  766.356   97.986  784.083  149.517  753.011  129.726   95.882   9.9200   94.658   8.6891 1.224075 13.18741 
1 1 1    7  -11   10 f   23.149   8.2601   39.319   38.513   32.599   50.698   48.487   59.221   23.818   9.2735   26.856   10.131 -3.037106 13.73472 
1 1 1    7  -11   11 o   48.619   6.9216  198.342   52.160  214.373   74.080  182.580   73.455   49.496   9.7304   45.352   10.379 4.143803 14.22689 
1 1 1    7  -11   12 f   90.212   10.099  705.634  142.827  705.634  142.827   0.0000   0.0000   90.212   10.099  ?   ?  0.000000 10.09943 
1 1 1    7  -11   13 o   44.274   8.2445  169.573   56.078  139.907   73.211  211.690   87.232   39.269   11.162   48.093   11.523 -8.823448 16.04239 
1 1 1    7  -11   14 o   22.819   8.9330   30.332   47.241   37.655   62.905   20.860   71.543   25.729   10.234   25.189   10.564 0.5398407 14.70778 
1 1 1    7  -11   15 o   76.669   7.1992  495.011   87.007  553.207  131.659  449.891  115.929   78.656   10.778   70.985   10.561 7.670647 15.08935 
1 1 1    7  -11   16 o   27.821   10.276   59.220   60.282   96.903   80.048   9.8529   91.622   33.542   11.915   26.670   11.584 6.871723 16.61824 
1 1 1    7  -11   17 o   32.354   10.542   95.520   62.443  125.437   80.098   49.167   99.701   36.321   11.945   29.821   12.486 6.499773 17.27949 
1 1 1    7  -11   18 o   31.597   13.031   75.002  106.289   0.0000   0.0000   75.002  106.289  ?   ?    31.597   13.031 0.000000 13.03133 
1 1 1    7  -11   19 o   67.747   8.9370  424.386   94.214  484.107  129.823  357.938  136.939   68.468   12.342   54.949   15.140 13.51929 19.53284 
1 1 1    7  -11   20 o   62.285   10.319  392.297   98.928  462.076  139.450  321.600  140.365   61.493   14.460   47.681   15.819 13.81236 21.43213 
1 1 1    7  -10    0 o   53.593   8.3719  238.663   69.224  260.060   75.352  122.917  175.252   55.901   8.7370   44.453   17.260 11.44775 19.34534 
1 1 1    7  -10    1 o   58.259   8.4302  281.197   76.060  281.197   76.060   0.0000   0.0000   58.259   8.4302  ?   ?  0.000000 8.430206 
1 1 1    7  -10    2 o  221.827   8.6259  4003.77  305.201  4100.98  452.997  3922.97  413.007  221.498   12.878  217.307   11.962 4.190857 17.57602 
1 1 1    7  -10    3 o   91.453   5.1133  673.991   74.289  646.820  100.376  706.902  110.470   89.150   7.1183   93.124   7.5009 -3.973404 10.34088 
1 1 1    7  -10    4 o  145.006   7.2361  1703.34  167.363  1708.80  274.794  1700.12  211.014  142.774   12.183  143.894   9.2429 -1.119492 15.29264 
1 1 1    7  -10    5 o   76.653   8.7346  485.895  104.885   0.0000   0.0000  485.895  104.885  ?   ?    76.653   8.7346 0.000000 8.734621 
1 1 1    7  -10    6 o   40.587   6.2899  136.225   39.401  144.053   57.025  129.073   54.504   41.163   8.9412   38.931   8.9629 2.232361 12.66019 
1 1 1    7  -10    7 f   15.117   6.5394  -3.1974   28.961   2.5266   39.490  -9.8587   42.600   18.363   7.7821   17.739   7.7975 0.6241360 11.01643 
1 1 1    7  -10    8 o   38.748   6.8625  125.677   40.861  130.477   57.298  120.711   58.286   38.947   9.3434   37.431   9.6877 1.515873 13.45922 
1 1 1    7  -10    9 o   56.764   6.0381  264.515   53.829  219.251   70.244  328.916   83.787   50.724   9.0124   62.525   8.6316 -11.80185 12.47910 
1 1 1    7  -10   10 o   56.752   6.3200  265.710   56.237  257.621   77.550  274.682   81.671   54.894   9.1814   56.648   9.3663 -1.753868 13.11582 
1 1 1    7  -10   11 o   32.614   8.4740   91.917   44.483   94.464   59.721   88.744   66.668   33.182   10.250   32.665   10.905 0.5171280 14.96603 
1 1 1    7  -10   12 o   81.623   6.8333  551.708   88.144  637.509  137.818  492.318  114.661   85.895   10.263   75.666   9.7258 10.22929 14.13905 
1 1 1    7  -10   13 o   46.153   8.2808  183.032   58.720  264.287   87.023  115.113   79.562   54.731   10.348   36.313   11.903 18.41834 15.77196 
1 1 1    7  -10   14 o  139.421   8.8025  1653.12  194.744  1818.55  314.537  1550.28  247.995  139.402   14.351  131.641   11.941 7.760056 18.66923 
1 1 1    7  -10   15 o   66.500   11.401  400.293  116.574   0.0000   0.0000  400.293  116.574  ?   ?    66.500   11.401 0.000000 11.40075 
1 1 1    7  -10   16 o   25.065   10.456   22.689   69.540   22.689   69.540   0.0000   0.0000   25.065   10.456  ?   ?  0.000000 10.45562 
1 1 1    7  -10   17 o   32.538   10.566   93.945   62.750   93.488   81.110   94.626   99.034   33.165   11.970   34.211   13.055 -1.046116 17.71165 
1 1 1    7  -10   18 o   58.942   8.7871  309.380   80.086  381.432  112.682  235.835  113.844   63.290   11.589   47.557   14.040 15.73257 18.20567 
1 1 1    7  -10   19 o   27.578   10.641   60.399   66.286   55.800   82.317   68.881  111.794   28.305   11.547   31.291   13.168 -2.985525 17.51332 
1 1 1    7  -10   20 f   70.692   9.2226  472.534  101.512  557.109  144.648  390.456  142.497   71.494   13.170   56.036   15.446 15.45760 20.29840 
1 1 1    7   -9    0 o   84.105   5.0385  568.809   67.280  597.385  100.386  545.506   90.653   85.801   7.4079   82.041   6.9944 3.759438 10.18818 
1 1 1    7   -9    1 o  187.132   7.0911  2818.78  211.655  2750.43  286.409  2901.02  314.165  183.830   9.8033  188.537   10.489 -4.707153 14.35673 
1 1 1    7   -9    2 o  205.025   8.9517  3402.95  292.739  3275.69  328.887  3888.30  642.275  200.416   10.323  212.923   19.115 -12.50731 21.72493 
1 1 1    7   -9    3 o  121.617   6.2325  1191.62  120.492  1089.34  171.798  1290.63  169.040  115.510   9.4063  126.059   8.4561 -10.54881 12.64849 
1 1 1    7   -9    4 o   48.800   5.9201  194.068   45.137  229.656   69.024  167.479   59.663   52.624   8.5142   44.741   8.6736 7.882938 12.15412 
1 1 1    7   -9    5 o  166.524   7.5980  2241.19  201.811  2007.97  265.029  2563.03  311.337  156.274   10.697  176.433   11.120 -20.15886 15.42997 
1 1 1    7   -9    6 f  261.146   21.721  6138.52  896.558   0.0000   0.0000  6138.52  896.558  ?   ?   261.146   21.721 0.000000 21.72132 
1 1 1    7   -9    7 o   79.320   6.1324  510.415   76.982  616.129  131.127  454.818   95.095   86.173   9.7093   74.354   8.1521 11.81969 12.67781 
1 1 1    7   -9    8 o  138.725   7.4274  1568.64  163.748  1714.49  293.764  1502.90  197.232  141.903   13.128  134.996   9.2149 6.907211 16.03912 
1 1 1    7   -9    9 o  145.033   7.4118  1719.18  170.886  1660.84  260.406  1763.30  226.471  140.006   11.770  145.579   9.8104 -5.573547 15.32263 
1 1 1    7   -9   10 o  128.360   7.0960  1349.27  144.716  1391.76  237.521  1324.19  182.502  127.499   11.814  126.084   9.1368 1.414803 14.93482 
1 1 1    7   -9   11 o   74.872   9.2044  473.701  107.606  473.701  107.606   0.0000   0.0000   74.872   9.2044  ?   ?  0.000000 9.204419 
1 1 1    7   -9   12 o   61.313   6.7439  311.591   64.862  347.370   93.825  278.839   89.768   63.654   9.5347   56.568   10.330 7.086254 14.05756 
1 1 1    7   -9   13 o   59.637   10.807  313.145   99.017   0.0000   0.0000  313.145   99.017  ?   ?    59.637   10.807 0.000000 10.80728 
1 1 1    7   -9   14 o  194.136   18.721  3785.06  572.515   0.0000   0.0000  3785.06  572.515  ?   ?   194.136   18.721 0.000000 18.72111 
1 1 1    7   -9   15 o   29.855   9.6777   75.644   52.654  100.967   69.013   40.371   81.451   34.041   11.082   28.276   11.505 5.765034 15.97416 
1 1 1    7   -9   16 o  101.256   7.6035  863.011  121.904  944.639  186.867  802.536  160.843  102.515   11.634   95.171   10.786 7.344162 15.86505 
1 1 1    7   -9   17 o   26.183   10.774   30.810   72.452   30.810   72.452   0.0000   0.0000   26.183   10.774  ?   ?  0.000000 10.77406 
1 1 1    7   -9   18 o   25.036   9.8800   38.626   58.206   24.689   73.609   61.881   95.085   25.513   10.708   30.855   12.475 -5.341805 16.44013 
1 1 1    7   -9   19 o   58.726   14.429  364.279  134.184   0.0000   0.0000  364.279  134.184  ?   ?    58.726   14.429 0.000000 14.42885 
1 1 1    7   -9   20 o   52.375   10.766  266.991   86.929  400.211  124.617  140.720  121.323   61.956   13.024   36.630   14.322 25.32551 19.35843 
1 1 1    7   -9   21 o   27.721   11.399   65.170   81.026   50.110  102.643   90.074  131.990   27.767   12.157   31.363   13.757 -3.595879 18.35876 
1 1 1    7   -8    0 o  146.711   5.9118  1725.05  138.339  1656.31  183.279  1816.06  210.898  143.237   8.0549  149.820   8.8649 -6.582504 11.97777 
1 1 1    7   -8    1 o   48.429   5.1623  189.854   39.262  211.410   57.158  170.598   54.023   50.796   7.2613   45.443   7.7300 5.353096 10.60566 
1 1 1    7   -8    2 o  116.486   6.1132  1090.90  113.185  1041.38  174.099  1127.15  148.960  113.101   9.7460  118.088   7.9549 -4.987740 12.58029 
1 1 1    7   -8    3 f  138.807   6.8303  1547.32  151.223  1567.35  255.295  1536.50  187.696  138.321   11.681  137.787   8.5831 0.5345917 14.49507 
1 1 1    7   -8    4 o  131.602   8.0189  1400.30  167.520  1273.07  186.956  1918.54  377.314  125.124   9.4371  151.386   15.862 -26.26210 18.45673 
1 1 1    7   -8    5 o  187.691   8.3486  2843.18  249.934  2571.34  338.307  3169.84  370.848  176.979   12.056  196.657   11.879 -19.67854 16.92504 
1 1 1    7   -8    6 o  148.367   7.3618  1773.89  174.216  1937.24  326.723  1708.99  205.935  152.637   13.561  145.009   8.9474 7.628036 16.24698 
1 1 1    7   -8    7 o  176.462   14.437  2614.42  402.793   0.0000   0.0000  2614.42  402.793  ?   ?   176.462   14.437 0.000000 14.43724 
1 1 1    7   -8    8 o  111.289   7.1948  1005.49  127.030  1158.44  214.346  922.689  157.709  117.922   11.544  105.911   9.4346 12.01163 14.90894 
1 1 1    7   -8    9 o  111.537   7.2154  1012.92  127.677  1127.55  206.697  942.200  162.353  116.035   11.312  106.696   9.6442 9.338226 14.86509 
1 1 1    7   -8   10 o   59.640   8.9154  298.187   82.207  298.187   82.207   0.0000   0.0000   59.640   8.9154  ?   ?  0.000000 8.915446 
1 1 1    7   -8   11 o  192.982   16.698  3369.65  508.921  3369.65  508.921   0.0000   0.0000  192.982   16.698  ?   ?  0.000000 16.69818 
1 1 1    7   -8   12 o  143.452   8.7104  1714.18  198.360  1761.65  291.081  1673.04  271.036  141.814   13.014  138.770   12.375 3.044327 17.95819 
1 1 1    7   -8   13 o   58.555   10.947  301.114   98.479   0.0000   0.0000  301.114   98.479  ?   ?    58.555   10.947 0.000000 10.94664 
1 1 1    7   -8   14 o  130.620   8.3328  1429.12  172.702  1514.51  264.591  1365.74  227.958  130.279   12.903  124.969   11.568 5.309975 17.32890 
1 1 1    7   -8   15 o   84.610   7.2508  597.026   96.908  748.394  162.739  513.861  120.627   92.098   11.316   76.919   10.074 15.17840 15.15097 
1 1 1    7   -8   16 o   41.226   9.1915  149.838   58.899  136.087   78.425  167.629   89.204   38.736   11.704   42.575   12.389 -3.838379 17.04305 
1 1 1    7   -8   17 o   29.390   11.387   58.662   76.161   58.662   76.161   0.0000   0.0000   29.390   11.387  ?   ?  0.000000 11.38749 
1 1 1    7   -8   18 o   22.973   9.5500   18.535   57.732   27.689   74.410   4.6915   91.508   26.092   10.844   26.400   11.521 -0.3085632 15.82131 
1 1 1    7   -8   19 f   67.116   8.4083  394.728   88.036  437.038  121.586  348.102  127.638   68.087   11.612   58.643   13.864 9.443394 18.08490 
1 1 1    7   -8   20 o   44.445   10.995  192.098   77.518  212.666  100.315  161.613  122.130   45.121   13.140   39.125   14.591 5.995174 19.63560 
1 1 1    7   -8   21 o   40.479   12.063  177.092   83.728  233.558  110.651  101.455  128.065   44.415   13.991   32.703   13.942 11.71132 19.75160 
1 1 1    7   -7    0 o  346.818   14.713  9824.16  813.891  9707.27  972.865 10096.74  1485.67  342.420   17.875  340.836   27.564 1.584167 32.85237 
1 1 1    7   -7    1 o  223.401   9.6807  4021.90  344.954  3782.62  516.910  4214.01  463.178  214.536   15.204  227.448   12.820 -12.91283 19.88760 
1 1 1    7   -7    2 o  306.155   12.892  7616.65  629.562  7851.39  1146.06  7515.20  753.417  303.311   23.883  302.401   15.674 0.9099426 28.56665 
1 1 1    7   -7    3 o   37.860   6.0214  117.613   35.144  113.731   50.927  121.143   48.560   36.865   8.7856   38.100   8.2311 -1.234997 12.03902 
1 1 1    7   -7    4 o  212.475   9.3244  3639.72  316.008  3433.87  479.501  3797.78  420.160  204.212   14.822  215.867   12.253 -11.65547 19.23127 
1 1 1    7   -7    5 o  161.425   9.0538  2108.06  232.173  1922.61  253.697  3063.98  575.978  153.784   10.404  190.387   19.231 -36.60304 21.86464 
1 1 1    7   -7    6 o   42.827   6.7585  150.820   44.635  172.262   65.157  131.859   61.270   45.368   9.3160   39.600   9.7625 5.768963 13.49423 
1 1 1    7   -7    7 o   86.597   6.3944  605.542   87.697  657.670  134.536  567.027  115.642   89.613   9.5599   83.305   8.8382 6.308495 13.01944 
1 1 1    7   -7    8 o  111.215   10.304  1016.18  180.704   0.0000   0.0000  1016.18  180.704  ?   ?   111.215   10.304 0.000000 10.30385 
1 1 1    7   -7    9 o  118.824   10.767  1168.20  201.854  1168.20  201.854   0.0000   0.0000  118.824   10.767  ?   ?  0.000000 10.76739 
1 1 1    7   -7   10 o  106.709   7.1356  926.827  120.751  1095.03  207.407  840.582  148.515  114.261   11.539  100.872   9.3366 13.38911 14.84285 
1 1 1    7   -7   11 o  198.751   11.111  3310.93  350.810  3887.49  648.214  3072.11  417.185  204.664   20.117  188.820   13.951 15.84369 24.48080 
1 1 1    7   -7   12 o  173.887   10.067  2534.46  278.024  2864.81  479.626  2367.29  341.194  177.016   17.205  165.353   13.043 11.66273 21.58952 
1 1 1    7   -7   13 o  121.275   7.8561  1217.78  151.150  1399.89  255.239  1119.42  187.577  126.338   12.845  114.710   10.364 11.62830 16.50466 
1 1 1    7   -7   14 o   37.579   11.591  123.648   76.394   0.0000   0.0000  123.648   76.394  ?   ?    37.579   11.591 0.000000 11.59070 
1 1 1    7   -7   15 o   25.835   9.5171   47.273   51.651   60.580   69.906   31.274   76.649   29.352   11.021   27.119   11.111 2.233885 15.64996 
1 1 1    7   -7   16 o   94.277   7.4251  742.702  110.750  868.222  179.388  665.393  140.784   98.910   11.590   87.410   10.295 11.50032 15.50251 
1 1 1    7   -7   17 o   29.109   10.073   69.056   56.962   85.359   76.782   49.102   84.948   32.423   11.653   29.391   11.823 3.032295 16.60067 
1 1 1    7   -7   18 f   50.621   9.3275  225.323   72.537  252.419  100.751  196.163  104.518   52.021   12.331   45.374   13.467 6.646442 18.25958 
1 1 1    7   -7   19 o   78.413   7.9812  528.393   98.430  601.252  144.756  465.734  134.241   80.699   11.578   70.169   12.450 10.53008 17.00160 
1 1 1    7   -7   20 o   21.393   9.5376  -9.1429   65.978 -25.6321   85.306   15.405  104.086   23.035   10.501   27.652   12.171 -4.617115 16.07508 
1 1 1    7   -7   21 o   32.415   11.524  102.731   74.889  102.349   95.969  103.325  119.757   32.738   12.755   33.492   13.825 -0.7534103 18.81005 
1 1 1    7   -6    0 o   51.853   4.8400  216.748   39.567  192.098   56.996  239.678   54.972   48.369   7.6415   54.337   6.4700 -5.968182 10.01263 
1 1 1    7   -6    1 o  270.079   20.738  6078.37  886.516   0.0000   0.0000  6078.37  886.516  ?   ?   270.079   20.738 0.000000 20.73756 
1 1 1    7   -6    2 o  256.956   10.827  5323.91  443.730  4827.25  595.355  5944.60  665.554  242.848   15.450  269.544   15.547 -26.69617 21.91824 
1 1 1    7   -6    3 o  178.550   8.0070  2558.50  228.033  2361.60  329.736  2739.00  315.695  170.418   12.212  183.962   10.806 -13.54366 16.30653 
1 1 1    7   -6    4 o   85.290   6.1585  585.444   83.216  552.069  109.451  631.168  128.110   82.472   8.4393   88.095   9.2557 -5.622742 12.52559 
1 1 1    7   -6    5 o   91.013   6.3923  666.912   92.207  750.264  147.984  614.015  117.889   95.983   9.8037   86.961   8.6125 9.021881 13.04943 
1 1 1    7   -6    6 o  107.297   6.9540  927.581  118.371  1010.49  186.320  871.474  153.278  111.284   10.626  103.547   9.3825 7.736794 14.17545 
1 1 1    7   -6    7 o   98.705   6.7641  785.770  105.850  961.710  187.602  703.601  128.206  108.330   11.010   93.013   8.7443 15.31658 14.06023 
1 1 1    7   -6    8 o  174.953   14.221  2539.63  393.403   0.0000   0.0000  2539.63  393.403  ?   ?   174.953   14.221 0.000000 14.22082 
1 1 1    7   -6    9 o   65.765   6.4893  351.230   67.183  435.412  107.706  297.618   85.953   72.622   9.5283   59.884   9.3005 12.73727 13.31495 
1 1 1    7   -6   10 o  100.795   6.9728  824.461  111.414  1015.36  198.334  736.444  134.671  110.409   11.428   94.674   9.0275 15.73438 14.56327 
1 1 1    7   -6   11 o  175.587   9.9111  2546.90  276.440  3094.06  531.229  2343.71  323.724  186.418   18.094  166.906   12.246 19.51213 21.84815 
1 1 1    7   -6   13 o  142.990   8.6692  1697.69  196.786  2090.07  372.876  1546.22  231.676  152.363   15.562  134.938   10.856 17.42499 18.97423 
1 1 1    7   -6   14 o  122.045   7.9533  1236.33  153.977  1378.75  250.186  1149.50  195.358  125.260   12.698  115.859   10.692 9.401375 16.59981 
1 1 1    7   -6   15 o   90.373   7.2140  676.953  103.121  813.755  170.190  597.594  129.625   96.667   11.248   83.484   9.9294 13.18285 15.00395 
1 1 1    7   -6   16 o   23.048   9.2265   25.785   51.459   61.938   69.773 -17.3319   76.198   29.430   11.018   23.099   10.278 6.330545 15.06747 
1 1 1    7   -6   17 o   26.735   9.8029   52.600   54.710   52.963   75.877   52.207   78.957   28.915   11.321   29.152   11.506 -0.2369652 16.14161 
1 1 1    7   -6   18 o   39.566   12.766  142.834   91.704  142.834   91.704   0.0000   0.0000   39.566   12.766  ?   ?  0.000000 12.76615 
1 1 1    7   -6   19 o   39.348   10.670  141.802   68.651  173.888   92.746  102.919  102.100   42.785   12.683   35.291   13.305 7.493336 18.38217 
1 1 1    7   -6   20 o   31.341   12.998   62.824  106.592   0.0000   0.0000   62.824  106.592  ?   ?    31.341   12.998 0.000000 12.99817 
1 1 1    7   -6   21 o   78.102   9.2670  556.751  113.191  868.222  202.561  415.332  136.490   90.178   14.580   62.418   14.049 27.76020 20.24730 
1 1 1    7   -6   22 o   27.111   11.365   53.486   82.754   88.936  112.057   10.958  122.735   31.170   13.154   27.237   12.485 3.932539 18.13523 
1 1 1    7   -5    0 o  367.871   15.382 10992.44  902.566 10324.36  1336.87 11552.01  1223.50  351.261   24.005  373.927   20.593 -22.66660 31.62788 
1 1 1    7   -5    1 o  247.516   10.604  4929.24  418.624  4787.42  678.094  5016.58  532.137  241.430   17.733  248.683   13.466 -7.252594 22.26623 
1 1 1    7   -5    2 o  266.575   20.365  5887.33  859.366   0.0000   0.0000  5887.33  859.366  ?   ?   266.575   20.365 0.000000 20.36530 
1 1 1    7   -5    3 o  172.011   9.4572  2384.46  258.474  2786.76  470.331  2210.39  309.380  184.254   16.167  165.103   11.826 19.15076 20.03098 
1 1 1    7   -5    4 o  343.392   17.898  9700.23  976.896 10820.26  1697.50  9145.60  1194.53  352.852   30.460  330.278   22.815 22.57339 38.05698 
1 1 1    7   -5    5 o  157.378   8.8798  1996.78  221.991  2249.41  379.045  1864.89  273.875  165.646   14.492  151.535   11.415 14.11115 18.44792 
1 1 1    7   -5    6 o  110.329   10.036  989.350  174.675  989.350  174.675   0.0000   0.0000  110.329   10.036  ?   ?  0.000000 10.03567 
1 1 1    7   -5    7 o   61.649   6.1041  307.448   59.234  308.999   83.959  305.910   83.580   61.337   8.8367   61.023   8.8449 0.3145676 12.50278 
1 1 1    7   -5    8 o  166.703   13.569  2290.06  357.655  2290.06  357.655   0.0000   0.0000  166.703   13.569  ?   ?  0.000000 13.56873 
1 1 1    7   -5    9 o  116.572   7.4244  1098.55  137.328  1526.70  291.429  976.343  155.698  135.531   13.668  109.516   8.9927 26.01510 16.36088 
1 1 1    7   -5   10 o  112.539   7.3529  1026.52  131.261  1342.17  255.841  913.747  152.921  126.831   12.823  105.672   9.1635 21.15863 15.76061 
1 1 1    7   -5   11 o   83.628   9.6095  579.628  125.851   0.0000   0.0000  579.628  125.851  ?   ?    83.628   9.6095 0.000000 9.609536 
1 1 1    7   -5   12 o  137.678   12.129  1603.94  263.634  1603.94  263.634   0.0000   0.0000  137.678   12.129  ?   ?  0.000000 12.12912 
1 1 1    7   -5   13 o  149.009   8.9127  1841.03  210.858  2068.12  354.719  1716.93  262.215  153.126   14.704  141.959   11.684 11.16684 18.78126 
1 1 1    7   -5   14 o   68.045   6.8892  382.324   73.740  404.926  105.258  360.540  103.338   68.873   9.8633   64.707   10.362 4.165649 14.30582 
1 1 1    7   -5   15 o   53.533   7.7914  241.345   64.576  330.054  100.064  178.034   84.535   61.565   10.571   44.595   11.728 16.96995 15.78892 
1 1 1    7   -5   16 o   64.888   7.4578  352.404   75.784  382.327  108.557  323.957  105.845   66.102   10.659   60.360   11.412 5.741795 15.61537 
1 1 1    7   -5   17 o   53.486   8.4492  245.240   69.688  404.764  115.356  153.565   87.448   67.532   11.095   41.069   12.348 26.46280 16.60031 
1 1 1    7   -5   18 o   60.025   11.606  326.152  107.102  326.152  107.102   0.0000   0.0000   60.025   11.606  ?   ?  0.000000 11.60644 
1 1 1    7   -5   19 o   23.429   9.7847   17.717   61.005   25.120   81.624   8.3489   91.823   26.824   11.268   26.783   11.615 0.4154587E-01 16.18261 
1 1 1    7   -5   20 o   51.852   14.150  275.262  120.292   0.0000   0.0000  275.262  120.292  ?   ?    51.852   14.150 0.000000 14.15009 
1 1 1    7   -5   21 o   86.056   8.9680  664.507  121.288  973.904  218.989  527.599  145.672   96.118   14.756   72.335   13.109 23.78277 19.73728 
1 1 1    7   -5   22 o   30.006   11.839   83.466   83.563   85.440  113.070   81.091  124.042   31.232   13.198   31.358   13.550 -0.1265659 18.91520 
1 1 1    7   -4    0 o  280.939   11.921  6359.24  534.191  6184.05  870.761  6464.97  676.436  273.826   20.077  282.018   15.092 -8.192444 25.11699 
1 1 1    7   -4    1 f  404.527   20.777 13493.21  1336.06 15844.24  2546.91 12600.60  1569.33  422.625   38.195  387.667   25.523 34.95767 45.93784 
1 1 1    7   -4    2 o  267.812   13.832  5815.99  588.853  7031.95  1163.33  5397.12  682.785  289.093   25.490  256.970   16.750 32.12317 30.50080 
1 1 1    7   -4    3 o  187.136   10.098  2822.50  300.302  3385.09  572.296  2608.73  352.770  202.848   17.871  179.402   12.404 23.44595 21.75380 
1 1 1    7   -4    4 o  123.679   7.4527  1229.75  146.334  1707.18  318.843  1102.35  164.706  144.530   14.007  116.864   8.9031 27.66592 16.59674 
1 1 1    7   -4    5 o   98.149   6.5762  774.607  102.355  889.359  170.700  710.186  127.898  104.611   10.367   93.667   8.6587 10.94379 13.50717 
1 1 1    7   -4    6 o  174.164   13.900  2479.47  382.913  2479.47  382.913   0.0000   0.0000  174.164   13.900  ?   ?  0.000000 13.89974 
1 1 1    7   -4    7 o  133.835   11.404  1459.23  241.123  1459.23  241.123   0.0000   0.0000  133.835   11.404  ?   ?  0.000000 11.40419 
1 1 1    7   -4    8 o  215.271   11.402  3768.59  390.106  4831.31  829.928  3467.20  441.976  237.795   22.135  205.637   13.551 32.15860 25.95396 
1 1 1    7   -4    9 o  170.339   13.870  2398.18  373.572   0.0000   0.0000  2398.18  373.572  ?   ?   170.339   13.870 0.000000 13.87013 
1 1 1    7   -4   10 o  146.809   12.436  1782.78  288.458   0.0000   0.0000  1782.78  288.458  ?   ?   146.809   12.436 0.000000 12.43556 
1 1 1    7   -4   11 o  282.675   15.033  6764.57  675.376  8690.35  1470.68  6249.90  760.287  292.759   32.017  268.526   17.853 24.23312 36.65779 
1 1 1    7   -4   12 o  187.202   10.324  2902.98  307.080  4014.31  715.221  2651.82  340.014  207.548   21.937  177.689   12.068 29.85867 25.03798 
1 1 1    7   -4   13 f  108.437   7.3766  963.549  126.827  1220.23  234.678  857.654  150.735  119.262   12.524  101.418   9.4261 17.84354 15.67476 
1 1 1    7   -4   14 o   39.836   8.9687  136.591   55.613  222.665   81.907   62.970   75.750   50.607   10.492   30.489   11.467 20.11791 15.54277 
1 1 1    7   -4   15 o   63.297   7.2978  333.387   72.329  418.177  116.239  279.815   92.395   69.398   10.857   56.628   10.620 12.77041 15.18719 
1 1 1    7   -4   16 o   88.902   7.4125  656.620  104.152  837.330  180.417  566.295  127.552   97.646   11.825   81.162   10.069 16.48444 15.53131 
1 1 1    7   -4   17 o   46.948   8.9277  191.089   64.410  275.669   99.533  130.152   84.484   55.300   11.652   38.283   12.243 17.01633 16.90152 
1 1 1    7   -4   18 o   63.815   11.529  366.149  113.032  366.149  113.032   0.0000   0.0000   63.815   11.529  ?   ?  0.000000 11.52918 
1 1 1    7   -4   19 o   81.504   8.0349  563.298  103.096  744.980  173.671  464.434  128.112   90.442   12.363   71.713   11.596 18.72887 16.95004 
1 1 1    7   -4   20 o   84.873   12.993  690.513  170.295   0.0000   0.0000  690.513  170.295  ?   ?    84.873   12.993 0.000000 12.99309 
1 1 1    7   -4   21 o   51.193   11.366  253.033   90.386  310.707  125.700  191.285  130.063   54.088   14.338   42.088   15.162 12.00013 20.86825 
1 1 1    7   -4   22 o   65.907   10.817  429.271  109.769  667.100  182.671  294.854  137.329   74.775   15.810   48.264   15.628 26.51061 22.23035 
1 1 1    7   -3    0 o  391.581   30.193 13088.37  1871.24 13088.37  1871.24   0.0000   0.0000  391.581   30.193  ?   ?  0.000000 30.19295 
1 1 1    7   -3    1 o  206.365   10.839  3434.14  355.522  4447.61  766.834  3156.65  401.251  231.667   20.980  197.391   12.814 34.27702 24.58368 
1 1 1    7   -3    2 o  227.642   11.791  4184.78  426.672  5474.35  942.680  3852.53  478.490  256.115   23.332  217.876   13.841 38.23851 27.12840 
1 1 1    7   -3    3 o  172.776   13.706  2427.45  374.608   0.0000   0.0000  2427.45  374.608  ?   ?   172.776   13.706 0.000000 13.70588 
1 1 1    7   -3    4 o  123.835   7.4778  1232.53  147.008  1859.20  352.653  1100.72  161.730  150.751   14.860  116.827   8.7426 33.92440 17.24060 
1 1 1    7   -3    5 o  181.170   9.7194  2644.95  279.837  3666.37  654.045  2416.06  309.607  210.305   19.729  172.811   11.294 37.49347 22.73291 
1 1 1    7   -3    6 o  371.686   18.861 11397.71  1114.51 14608.57  2450.25 10560.12  1251.46  400.440   38.851  355.473   22.183 44.96622 44.73819 
1 1 1    7   -3    7 o  178.810   9.8131  2582.75  278.805  3103.00  529.066  2382.73  328.051  193.577   17.318  171.154   12.095 22.42284 21.12348 
1 1 1    7   -3    8 o  224.379   11.907  4094.34  424.629  4920.74  820.839  3792.38  496.179  240.944   21.588  214.890   14.562 26.05376 26.03998 
1 1 1    7   -3    9 o  250.445   19.738  5312.58  782.060   0.0000   0.0000  5312.58  782.060  ?   ?   250.445   19.738 0.000000 19.73760 
1 1 1    7   -3   10 o  113.538   7.3793  1042.47  132.911  1513.70  292.879  920.250  149.154  134.824   13.814  106.308   8.8775 28.51625 16.42088 
1 1 1    7   -3   11 o  228.806   12.108  4333.70  440.301  5980.81  1050.41  3982.60  484.962  252.615   26.462  217.962   14.024 34.65379 29.94861 
1 1 1    7   -3   12 o   85.279   6.7159  591.741   90.611  686.936  144.956  530.688  116.087   90.821   10.182   80.004   9.2689 10.81699 13.76891 
1 1 1    7   -3   13 f   65.235   6.8644  349.398   70.354  447.362  112.020  285.586   90.408   72.893   9.8902   57.902   10.160 14.99008 14.17873 
1 1 1    7   -3   14 f   33.746   9.2787   97.691   51.497   79.302   68.900  120.966   77.514   31.852   11.075   37.584   11.689 -5.732166 16.10246 
1 1 1    7   -3   15 o   86.470   10.358  639.704  140.010   0.0000   0.0000  639.704  140.010  ?   ?    86.470   10.358 0.000000 10.35762 
1 1 1    7   -3   16 o   98.976   7.6311  813.777  119.542  1072.27  219.242  704.414  142.605  110.036   12.727   90.747   10.019 19.28973 16.19728 
1 1 1    7   -3   17 o   31.777   9.9861   86.406   56.409  106.495   77.554   63.840   82.196   35.266   11.761   30.802   11.859 4.463934 16.70219 
1 1 1    7   -3   18 o   77.696   11.149  534.184  134.203  534.184  134.203   0.0000   0.0000   77.696   11.149  ?   ?  0.000000 11.14870 
1 1 1    7   -3   19 o   25.196   10.270   28.965   65.056   75.726   86.822 -30.8999   98.237   32.107   12.230   25.247   11.414 6.860153 16.72911 
1 1 1    7   -3   20 o   39.662   14.533  149.012  120.225   0.0000   0.0000  149.012  120.225  ?   ?    39.662   14.533 0.000000 14.53350 
1 1 1    7   -3   21 o   76.144   9.5249  523.947  113.151  707.991  178.247  399.724  146.441   83.672   13.840   61.021   15.122 22.65062 20.49947 
1 1 1    7   -3   22 o   27.350   11.416   51.088   82.981   66.799  112.883   32.615  122.401   30.338   13.015   28.869   12.922 1.468843 18.34041 
1 1 1    7   -2    0 o  243.910   18.638  4891.47  719.593  4891.47  719.593   0.0000   0.0000  243.910   18.638  ?   ?  0.000000 18.63764 
1 1 1    7   -2    1 o  322.558   16.419  8480.51  841.949 10535.73  1750.50  7861.96  960.325  349.793   31.720  309.137   19.577 40.65619 37.27497 
1 1 1    7   -2    2 o  116.522   7.1506  1090.80  132.255  1206.41  214.833  1020.24  167.827  121.957   11.168  112.359   9.4523 9.597130 14.63122 
1 1 1    7   -2    3 o  231.647   17.767  4398.83  651.444   0.0000   0.0000  4398.83  651.444  ?   ?   231.647   17.767 0.000000 17.76662 
1 1 1    7   -2    4 o   91.695   6.3638  675.719   92.498  681.408  131.751  670.189  129.892   91.714   9.1277   90.957   9.0744 0.7570267 12.87086 
1 1 1    7   -2    5 o  214.360   11.268  3710.10  383.915  4751.65  815.504  3413.54  435.151  238.979   21.629  205.069   13.377 33.90968 25.43126 
1 1 1    7   -2    6 f  194.610   15.258  3098.12  469.811  3098.12  469.811   0.0000   0.0000  194.610   15.258  ?   ?  0.000000 15.25751 
1 1 1    7   -2    7 f  217.549   11.666  3835.22  403.344  4265.51  687.578  3609.46  498.038  226.488   19.214  209.954   14.970 16.53372 24.35769 
1 1 1    7   -2    8 o   46.127   6.9902  174.431   49.818  237.623   76.682  128.282   65.530   53.569   9.3125   39.169   10.338 14.40057 13.91386 
1 1 1    7   -2    9 o  138.263   11.819  1564.91  258.134   0.0000   0.0000  1564.91  258.134  ?   ?   138.263   11.819 0.000000 11.81859 
1 1 1    7   -2   10 o   62.060   6.5398  312.781   63.761  363.710   95.836  272.336   85.405   66.420   9.3012   57.217   9.7050 9.203396 13.44242 
1 1 1    7   -2   11 f  228.046   12.280  4303.53  445.010  5323.96  899.520  3972.85  512.064  242.533   23.550  217.262   14.866 25.27057 27.84916 
1 1 1    7   -2   12 o   75.182   6.7386  460.546   79.949  565.889  128.416  393.870  102.164   82.448   9.9674   68.713   9.5825 13.73515 13.82653 
1 1 1    7   -2   13 o   89.790   6.9243  658.683   98.403  771.970  159.208  588.651  125.176   95.799   10.597   83.961   9.5151 11.83816 14.24174 
1 1 1    7   -2   14 o   95.293   7.3560  747.010  110.941  955.207  194.985  647.346  134.906  105.462   11.793   87.623   9.8216 17.83858 15.34760 
1 1 1    7   -2   15 o  140.270   8.7323  1640.80  194.402  1897.41  336.340  1512.07  238.226  145.305   14.715  132.648   11.369 12.65625 18.59562 
1 1 1    7   -2   16 o   78.572   7.6055  513.852   94.123  655.475  152.459  426.632  119.646   86.814   11.277   69.902   11.102 16.91180 15.82462 
1 1 1    7   -2   17 o   22.847   9.4147   18.171   55.421   12.747   70.607   26.876   89.448   24.641   10.422   28.291   11.835 -3.649912 15.76959 
1 1 1    7   -2   18 o  114.614   11.904  1165.76  214.442  1165.76  214.442   0.0000   0.0000  114.614   11.904  ?   ?  0.000000 11.90385 
1 1 1    7   -2   19 o   82.021   8.4588  572.448  109.075  752.703  175.611  459.231  139.176   91.119   12.405   70.611   12.830 20.50872 17.84668 
1 1 1    7   -2   20 f   55.404   15.246  317.616  138.971   0.0000   0.0000  317.616  138.971  ?   ?    55.404   15.246 0.000000 15.24637 
1 1 1    7   -2   21 o   32.013   12.144   87.574   85.392   83.489  110.134   93.732  135.214   32.948   13.388   34.953   14.580 -2.005058 19.79441 
1 1 1    7   -2   22 o   42.440   12.805  195.982   93.918  407.121  146.770   49.581  122.215   58.375   15.502   29.881   13.169 28.49356 20.34044 
1 1 1    7   -1    0 o   80.998   8.3443  531.420  106.259  531.420  106.259   0.0000   0.0000   80.998   8.3443  ?   ?  0.000000 8.344252 
1 1 1    7   -1    1 o  279.011   14.674  6322.53  650.756  6148.28  865.582  6549.06  986.928  273.023   20.016  280.765   22.220 -7.741089 29.90586 
1 1 1    7   -1    2 o  366.047   19.162 10990.94  1114.87 10982.85  1573.36 10999.11  1579.99  360.647   27.560  360.842   27.662 -0.1952515 39.04816 
1 1 1    7   -1    3 o  399.094   20.848 13118.65  1322.48 13746.85  2053.91 12673.77  1728.46  399.720   32.496  387.234   28.178 12.48608 43.01162 
1 1 1    7   -1    4 o  202.728   10.981  3314.97  353.758  3390.78  521.036  3250.14  481.839  203.721   16.168  199.691   15.243 4.030045 22.22032 
1 1 1    7   -1    5 o  130.537   11.130  1381.19  229.525  1381.19  229.525   0.0000   0.0000  130.537   11.130  ?   ?  0.000000 11.13011 
1 1 1    7   -1    6 o  104.543   9.7901  886.107  161.349  886.107  161.349   0.0000   0.0000  104.543   9.7901  ?   ?  0.000000 9.790146 
1 1 1    7   -1    7 o  180.006   9.9839  2616.60  285.528  2790.83  449.768  2498.98  369.544  184.369   15.436  175.046   13.336 9.323105 20.39938 
1 1 1    7   -1    8 o  278.661   21.710  6553.94  957.323   0.0000   0.0000  6553.94  957.323  ?   ?   278.661   21.710 0.000000 21.70987 
1 1 1    7   -1    9 o  108.491   7.2314  949.560  124.420  1029.19  192.676  892.610  162.948  112.182   10.906  104.647   9.8792 7.534798 14.71528 
1 1 1    7   -1   10 o   68.192   6.6955  377.229   71.886  423.949  105.207  336.314   98.453   71.778   9.4165   63.657   10.028 8.121227 13.75646 
1 1 1    7   -1   11 o  146.247   8.7143  1741.60  202.354  1850.26  311.718  1662.47  266.025  148.787   13.274  141.628   11.886 7.159439 17.81829 
1 1 1    7   -1   12 o  110.882   10.527  1021.87  183.953  1021.87  183.953   0.0000   0.0000  110.882   10.527  ?   ?  0.000000 10.52732 
1 1 1    7   -1   13 o   71.564   6.9890  419.937   78.759  458.662  112.703  382.977  110.105   73.892   9.8046   67.117   10.640 6.775566 14.46862 
1 1 1    7   -1   14 o   63.427   7.5173  333.651   74.571  388.099  106.414  281.115  104.529   67.464   10.208   56.555   11.961 10.90927 15.72533 
1 1 1    7   -1   15 o   50.083   8.5969  213.215   66.201  237.542   90.359  185.026   97.268   51.948   11.232   45.439   12.848 6.508659 17.06574 
1 1 1    7   -1   16 o   87.351   7.9096  635.945  109.007  816.194  178.623  528.981  137.600   96.638   11.836   77.815   11.427 18.82298 16.45162 
1 1 1    7   -1   17 o   58.238   8.7873  289.838   79.087  357.938  109.855  216.568  113.948   63.613   11.238   48.229   13.993 15.38449 17.94661 
1 1 1    7   -1   18 o   80.677   11.251  574.100  140.845  574.100  140.845   0.0000   0.0000   80.677   11.251  ?   ?  0.000000 11.25143 
1 1 1    7   -1   19 o  125.967   9.1212  1356.44  182.022  1651.90  313.657  1206.41  223.508  131.686   15.213  115.676   12.303 16.00959 19.56514 
1 1 1    7   -1   20 o   56.881   16.219  344.931  154.327   0.0000   0.0000  344.931  154.327  ?   ?    56.881   16.219 0.000000 16.21851 
1 1 1    7   -1   21 o   60.995   10.937  350.244  102.499  361.353  133.068  334.038  160.728   58.759   14.327   53.502   16.863 5.256832 22.12773 
1 1 1    7    0    0 o  107.483   6.9602  928.436  118.684  860.906  145.834  1060.89  204.239  103.215   8.9467  114.250   11.358 -11.03465 14.45868 
1 1 1    7    0    1 o  189.468   10.159  2892.14  305.889  2655.88  346.724  3721.65  649.687  181.157   12.069  212.371   19.394 -31.21402 22.84216 
1 1 1    7    0    2 o  300.831   22.951  7518.09  1092.95   0.0000   0.0000  7518.09  1092.95  ?   ?   300.831   22.951 0.000000 22.95098 
1 1 1    7    0    3 o  232.322   12.087  4358.85  446.357  4020.00  505.612  5555.65  950.224  222.517   14.322  258.242   23.321 -35.72484 27.36747 
1 1 1    7    0    4 o  310.215   16.153  7834.74  796.480  7405.09  982.609  8657.83  1360.03  299.613   20.688  320.545   26.848 -20.93265 33.89420 
1 1 1    7    0    5 o   93.529   6.7193  703.557   99.571  686.123  131.757  726.770  152.038   92.030   9.0949   94.551   10.245 -2.521324 13.69970 
1 1 1    7    0    6 o  114.594   10.309  1064.95  186.419  1064.95  186.419   0.0000   0.0000  114.594   10.309  ?   ?  0.000000 10.30947 
1 1 1    7    0    7 o  254.389   13.345  5264.17  539.602  4897.16  634.072  6227.95  1027.52  244.124   16.379  271.052   24.016 -26.92824 29.06915 
1 1 1    7    0    8 o  359.089   18.984 10735.59  1083.46 10194.29  1352.20 11706.37  1810.86  344.886   24.745  361.877   31.692 -16.99136 40.20885 
1 1 1    7    0    9 o  119.001   7.6101  1143.08  143.691  1082.03  182.668  1242.18  232.725  115.250   10.037  123.014   12.014 -7.763718 15.65539 
1 1 1    7    0   10 o  122.345   7.8000  1211.43  151.418  1186.08  202.181  1243.80  228.501  120.299   10.647  122.841   11.808 -2.542740 15.89889 
1 1 1    7    0   11 o   95.982   7.2583  748.109  110.298  797.333  157.657  700.919  154.366   98.273   10.207   91.910   10.732 6.362801 14.81064 
1 1 1    7    0   12 o   43.831   10.245  164.296   70.341  164.296   70.341   0.0000   0.0000   43.831   10.245  ?   ?  0.000000 10.24542 
1 1 1    7    0   13 o   23.756   9.2492   30.288   50.432   35.729   59.699   16.730   94.242   25.752   10.053   28.690   12.083 -2.937740 15.71784 
1 1 1    7    0   14 o   66.441   7.6401  366.232   79.492  327.616   96.498  447.768  140.218   61.902   10.123   71.327   12.795 -9.425110 16.31555 
1 1 1    7    0   15 o  100.157   7.7657  830.570  123.090  860.093  171.389  799.122  176.891  100.201   10.899   95.993   11.802 4.208076 16.06478 
1 1 1    7    0   16 o   69.679   8.5478  409.408   93.008  480.449  127.049  327.372  136.527   74.296   11.058   59.342   14.539 14.95439 18.26621 
1 1 1    7    0   17 o   73.380   8.6691  456.362   99.506  559.467  139.528  349.646  141.950   79.829   11.272   60.838   14.775 18.99134 18.58390 
1 1 1    7    0   18 o   91.119   8.7589  703.293  125.730  827.575  184.031  594.505  172.178   96.364   12.250   80.272   13.954 16.09260 18.56836 
1 1 1    7    0   19 o   79.346   9.1849  542.956  114.093  594.911  151.053  473.945  174.091   81.027   12.055   68.951   16.119 12.07619 20.12790 
1 1 1    7    0   20 f   82.692   9.6111  605.735  124.402  615.478  161.829  591.659  194.505   80.152   13.112   74.641   16.749 5.510590 21.27094 
1 1 1    7    0   21 o   31.952   12.517   85.378   92.799   99.260  115.697   60.337  155.387   34.168   13.779   33.714   14.854 0.4542160 20.26085 
1 1 1    7    1    0 o  356.083   18.662 10385.00  1056.27 10495.08  1525.85 10283.72  1463.66  352.752   27.333  349.780   26.430 2.971710 38.02118 
1 1 1    7    1    1 o   68.730   6.8552  381.670   74.148  395.090  100.076  365.336  110.406   69.582   9.2460   66.593   10.761 2.988197 14.18786 
1 1 1    7    1    2 o  388.771   20.197 12415.06  1248.13 11787.66  1554.89 13551.74  2092.89  375.132   26.150  396.508   33.403 -21.37561 42.42186 
1 1 1    7    1    3 o  217.532   11.641  3818.87  402.436  3576.13  487.547  4337.86  712.899  209.752   14.665  229.474   19.667 -19.72156 24.53304 
1 1 1    7    1    4 o  286.034   21.775  6776.69  985.970  6776.69  985.970   0.0000   0.0000  286.034   21.775  ?   ?  0.000000 21.77474 
1 1 1    7    1    5 o  176.389   9.7015  2506.59  271.897  2295.75  308.118  3248.52  577.996  168.426   11.539  198.458   18.472 -30.03287 21.77953 
1 1 1    7    1    6 o   80.757   6.9383  526.102   88.504  472.970  104.192  663.767  167.714   76.271   8.7215   89.905   11.995 -13.63420 14.83023 
1 1 1    7    1    7 o   60.222   13.136  305.341  122.626   0.0000   0.0000  305.341  122.626  ?   ?    60.222   13.136 0.000000 13.13601 
1 1 1    7    1    8 o  234.640   18.619  4600.44  691.106   0.0000   0.0000  4600.44  691.106  ?   ?   234.640   18.619 0.000000 18.61907 
1 1 1    7    1    9 o   83.649   7.1035  566.163   93.881  518.169  112.380  677.018  170.796   79.639   9.0052   90.397   12.154 -10.75754 15.12620 
1 1 1    7    1   10 o  133.549   8.3427  1446.92  176.822  1362.49  218.678  1606.37  300.529  128.861   10.737  138.801   13.756 -9.939850 17.45013 
1 1 1    7    1   11 o  105.715   7.5076  908.578  125.769  827.575  147.579  1123.49  240.382  100.343   9.3277  115.427   13.300 -15.08396 16.24472 
1 1 1    7    1   12 o  132.482   8.4036  1437.88  176.659  1362.49  220.018  1574.67  296.372  127.803   10.897  135.667   13.892 -7.864136 17.65614 
1 1 1    7    1   13 o   75.095   7.7492  465.458   91.485  449.720  110.562  499.634  162.920   73.107   9.7227   75.133   14.113 -2.026520 17.13803 
1 1 1    7    1   14 o   96.707   12.974  817.820  195.072   0.0000   0.0000  817.820  195.072  ?   ?    96.707   12.974 0.000000 12.97358 
1 1 1    7    1   15 o   99.015   8.0473  814.092  125.993  768.637  152.632  911.308  223.215   95.056   10.228  100.796   14.284 -5.740402 17.56796 
1 1 1    7    1   16 o   76.688   8.4316  494.425  101.430  493.537  123.117  496.301  178.954   75.592   10.494   72.431   15.924 3.160690 19.07074 
1 1 1    7    1   17 o   64.343   9.1569  354.387   91.324  312.251  102.980  509.552  197.618   59.307   11.299   71.768   17.436 -12.46150 20.77663 
1 1 1    7    1   18 o  126.974   9.1636  1367.63  184.340  1303.15  228.279  1488.50  312.525  121.460   11.938  125.297   16.003 -3.837631 19.96531 
1 1 1    7    1   19 o   68.891   10.471  421.949  111.431  438.176  133.073  383.871  203.847   68.718   12.605   58.883   19.037 9.835796 22.83215 
1 1 1    7    1   20 o  105.394   10.054  992.469  166.968  1102.35  230.276  870.661  242.451  106.201   13.930   89.620   17.589 16.58170 22.43714 
1 1 1    7    1   21 o   83.789   10.356  657.499  135.463  829.201  204.136  522.396  181.077   87.404   15.194   66.246   17.040 21.15813 22.83037 
1 1 1    7    2    0 o  449.425   23.649 16749.43  1689.31 16949.84  2449.90 16567.76  2332.51  442.244   35.018  438.584   33.598 3.659851 48.52921 
1 1 1    7    2    1 o  239.494   12.804  4636.76  487.329  4929.68  771.044  4441.92  628.863  244.674   19.930  233.186   17.025 11.48788 26.21233 
1 1 1    7    2    2 o  219.825   11.929  3901.31  416.686  3904.56  588.712  3898.06  589.855  218.553   17.022  218.354   17.072 0.1987762 24.10847 
1 1 1    7    2    3 o  281.868   21.539  6571.82  961.015  6571.82  961.015   0.0000   0.0000  281.868   21.539  ?   ?  0.000000 21.53861 
1 1 1    7    2    4 o  330.392   17.297  8919.41  908.367  8495.24  1144.48  9641.49  1493.25  319.733   22.587  337.151   28.022 -17.41769 35.99148 
1 1 1    7    2    5 o  307.094   23.614  7905.05  1147.78  7905.05  1147.78   0.0000   0.0000  307.094   23.614  ?   ?  0.000000 23.61353 
1 1 1    7    2    6 o  220.199   17.598  4002.11  612.925   0.0000   0.0000  4002.11  612.925  ?   ?   220.199   17.598 0.000000 17.59824 
1 1 1    7    2    7 o  199.874   10.758  3235.09  341.711  2965.61  378.847  4411.02  791.390  190.829   12.516  228.360   21.999 -37.53137 25.31051 
1 1 1    7    2    8 o  188.842   10.316  2892.06  309.552  2645.31  341.937  4012.68  728.703  180.059   11.974  217.057   21.323 -36.99754 24.45528 
1 1 1    7    2    9 o   50.395   9.1777  211.482   71.054  202.016   81.699  240.875  143.958   48.947   10.758   53.381   15.797 -4.434906 19.11198 
1 1 1    7    2   10 o  277.150   14.426  6417.83  635.513  5923.91  692.788  9039.92  1596.22  264.394   16.511  300.701   33.871 -36.30716 37.68035 
1 1 1    7    2   11 o  153.753   13.156  1990.08  319.526  1990.08  319.526   0.0000   0.0000  153.753   13.156  ?   ?  0.000000 13.15579 
1 1 1    7    2   12 o  114.531   8.0491  1075.38  146.107  999.919  173.741  1257.62  270.012  109.589   10.052  120.551   14.323 -10.96201 17.49792 
1 1 1    7    2   13 o  161.320   9.6776  2167.20  247.863  1987.64  282.174  2773.76  518.631  153.028   11.648  172.586   19.164 -19.55765 22.42607 
1 1 1    7    2   14 o   26.641   10.281   42.154   61.882   43.777   67.945   34.257  149.868   27.572   10.735   35.576   15.122 -8.003159 18.54543 
1 1 1    7    2   15 o   33.675   11.246   93.575   70.908   83.896   77.449  143.728  176.300   32.908   11.717   44.105   17.259 -11.19778 20.86075 
1 1 1    7    2   16 o   68.056   8.9351  393.115   94.647  376.311  107.422  451.427  200.108   65.787   10.597   67.350   18.197 -1.562469 21.05780 
1 1 1    7    2   17 o  124.138   12.376  1363.30  241.775  1363.30  241.775   0.0000   0.0000  124.138   12.376  ?   ?  0.000000 12.37569 
1 1 1    7    2   18 o   64.782   10.169  366.211  101.617  337.859  113.577  479.961  227.496   61.142   12.075   67.020   19.864 -5.878597 23.24570 
1 1 1    7    2   19 o   39.041   17.020   77.229  199.314   0.0000   0.0000   77.229  199.314  ?   ?    39.041   17.020 0.000000 17.02047 
1 1 1    7    2   20 o  108.701   10.608  1073.53  181.571  1315.34  269.707  873.100  245.550  113.484   15.289   88.650   17.981 24.83397 23.60227 
1 1 1    7    2   21 o   31.260   12.198   86.081   87.873   82.351  119.451   90.480  129.726   32.403   13.622   33.390   14.125 -0.9867096 19.62367 
1 1 1    7    3    0 o  303.211   15.997  7474.89  770.940  7596.94  1125.17  7366.88  1058.44  302.385   23.514  298.292   22.410 4.092682 32.48225 
1 1 1    7    3    1 o  218.384   11.831  3850.01  410.569  4419.15  731.567  3588.33  496.055  231.524   20.007  210.058   14.902 21.46562 24.94702 
1 1 1    7    3    2 o  236.223   12.594  4510.89  472.805  5394.68  902.815  4176.90  554.999  254.843   22.439  226.507   15.454 28.33531 27.24627 
1 1 1    7    3    3 o  128.883   8.6126  1337.77  176.031  1691.73  323.856  1189.33  209.717  143.896   14.300  121.103   10.976 22.79323 18.02667 
1 1 1    7    3    4 o  314.902   24.261  8324.53  1209.21  8324.53  1209.21   0.0000   0.0000  314.902   24.261  ?   ?  0.000000 24.26148 
1 1 1    7    3    5 o  118.690   8.4376  1136.28  158.694  1157.63  221.408  1113.73  227.574  119.172   11.803  116.735   12.413 2.437630 17.12877 
1 1 1    7    3    6 o  237.880   12.782  4601.28  483.218  4282.58  572.519  5390.62  901.002  228.304   15.820  252.580   22.604 -24.27586 27.58950 
1 1 1    7    3    7 o  215.595   17.575  3869.60  599.102   0.0000   0.0000  3869.60  599.102  ?   ?   215.595   17.575 0.000000 17.57480 
1 1 1    7    3    8 o  121.265   8.5013  1190.92  163.393  1186.08  215.426  1197.46  250.712  120.303   11.361  120.300   13.288 0.3608704E-02 17.48272 
1 1 1    7    3    9 o   61.557   9.4954  314.180   90.232  317.210  105.760  306.073  172.983   61.439   11.205   59.524   17.232 1.915165 20.55447 
1 1 1    7    3   10 o   97.215   7.9811  770.609  122.663  677.099  135.718  1187.71  286.634   90.653   9.5288  117.638   15.666 -26.98533 18.33601 
1 1 1    7    3   11 o  161.063   9.5476  2135.44  244.183  1950.25  274.289  2842.86  536.092  152.928   11.325  178.024   19.183 -25.09569 22.27637 
1 1 1    7    3   12 o   76.889   8.3961  489.795  101.296  420.698  111.019  833.266  247.520   70.579   10.154   96.066   16.764 -25.48672 19.59901 
1 1 1    7    3   13 o  107.603   15.237  1035.69  254.205   0.0000   0.0000  1035.69  254.205  ?   ?   107.603   15.237 0.000000 15.23718 
1 1 1    7    3   14 o  151.021   9.5068  1909.61  227.833  1747.01  256.820  2510.36  493.659  142.992   11.354  161.807   19.522 -18.81580 22.58361 
1 1 1    7    3   15 o   24.084   10.271   6.4055   69.537   18.982   74.015 -88.2042  203.003   25.837   10.783   34.522   15.909 -8.684149 19.21915 
1 1 1    7    3   16 o   66.663   9.5981  381.247   99.113  346.638  108.132  563.125  247.888   62.732   11.219   73.327   20.433 -10.59453 23.30995 
1 1 1    7    3   17 o   39.999   12.357  142.526   86.793  152.914   94.845   89.017  215.258   41.301   12.944   42.395   18.074 -1.093029 22.23132 
1 1 1    7    3   18 o   25.402   11.022   2.7361   82.768   9.3488   88.761 -41.3381  229.151   26.672   11.493   37.090   17.022 -10.41763 20.53915 
1 1 1    7    3   19 o   31.454   12.551   67.019   94.904   85.115  106.184  -4.8338  211.588   33.800   13.343   36.024   16.468 -2.223545 21.19472 
1 1 1    7    3   20 f   51.514   13.320  270.062  110.252  275.506  130.721  256.646  205.209   50.415   15.083   46.185   18.448 4.229965 23.82915 
1 1 1    7    4    0 o   43.770   12.705  157.601   93.926  192.667  124.890  111.942  142.512   48.648   14.786   42.335   15.767 6.313244 21.61528 
1 1 1    7    4    1 o  132.980   8.9227  1424.62  188.161  1468.99  271.506  1383.63  261.003  134.339   12.827  130.366   12.714 3.972855 18.06022 
1 1 1    7    4    2 o   80.190   13.050  532.315  161.179  532.315  161.179   0.0000   0.0000   80.190   13.050  ?   ?  0.000000 13.05019 
1 1 1    7    4    3 o  255.441   19.990  5403.62  807.952  5403.62  807.952   0.0000   0.0000  255.441   19.990  ?   ?  0.000000 19.98969 
1 1 1    7    4    4 o  242.434   13.126  4774.08  505.678  5452.40  897.881  4458.99  611.959  254.919   22.307  233.015   16.573 21.90411 27.79004 
1 1 1    7    4    5 o  257.902   20.383  5558.90  831.631   0.0000   0.0000  5558.90  831.631  ?   ?   257.902   20.383 0.000000 20.38279 
1 1 1    7    4    6 o  188.819   15.961  2948.54  476.185   0.0000   0.0000  2948.54  476.185  ?   ?   188.819   15.961 0.000000 15.96066 
1 1 1    7    4    7 o   35.501   12.756   87.679   92.000   83.083  117.788   94.870  147.328   37.449   14.250   41.052   15.857 -3.602642 21.31903 
1 1 1    7    4    8 o  134.018   9.1320  1460.00  194.043  1411.27  249.342  1534.83  308.991  130.828   12.085  135.530   14.520 -4.701920 18.89129 
1 1 1    7    4    9 f   85.248   8.8281  595.935  118.298  535.729  139.073  753.516  224.994   80.105   11.190   93.546   15.631 -13.44076 19.22340 
1 1 1    7    4   10 o   36.488   12.866  100.155   93.169  100.155   93.169   0.0000   0.0000   36.488   12.866  ?   ?  0.000000 12.86590 
1 1 1    7    4   11 o  116.288   8.6544  1113.22  159.374  998.293  179.389  1543.78  347.211  109.324   10.413  131.751   16.913 -22.42709 19.86171 
1 1 1    7    4   12 o  176.225   10.482  2601.46  293.297  2380.29  326.900  3514.35  664.146  166.993   12.361  190.027   22.338 -23.03383 25.53018 
1 1 1    7    4   13 o   79.810   9.0510  534.018  113.181  501.016  128.874  645.313  236.663   76.471   10.872   82.178   18.501 -5.706741 21.45911 
1 1 1    7    4   14 o   69.529   9.9291  412.383  106.986  361.678  116.073  698.724  275.833   64.218   11.766   83.097   20.846 -18.87923 23.93747 
1 1 1    7    4   15 o   42.285   12.053  159.456   85.244  123.161   90.355  453.297  257.089   37.994   12.695   65.678   21.390 -27.68409 24.87359 
1 1 1    7    4   16 o   31.676   12.350   63.840   90.009   63.840   90.009   0.0000   0.0000   31.676   12.350  ?   ?  0.000000 12.34980 
1 1 1    7    4   17 o   34.146   12.505   90.825   88.989   95.277   95.709   62.418  241.752   35.032   12.946   42.515   18.634 -7.482399 22.68995 
1 1 1    7    4   18 o   65.275   21.647  514.999  262.874   0.0000   0.0000  514.999  262.874  ?   ?    65.275   21.647 0.000000 21.64745 
1 1 1    7    4   19 o   35.075   13.151  106.074   99.473  114.625  110.587   69.832  227.671   36.311   13.809   39.225   17.586 -2.914345 22.35965 
1 1 1    7    4   20 o   38.488   13.033  152.537   95.237  209.983  128.767   83.164  141.503   43.182   15.133   33.878   14.554 9.304153 20.99613 
1 1 1    7    5    0 o  195.311   11.238  3082.47  348.609  2962.36  454.448  3254.21  543.411  190.460   15.083  198.962   17.296 -8.502426 22.94831 
1 1 1    7    5    1 o  304.042   23.607  7749.78  1135.88  7749.78  1135.88   0.0000   0.0000  304.042   23.607  ?   ?  0.000000 23.60745 
1 1 1    7    5    2 o   61.793   12.705  319.825  121.043  296.724  160.405  350.378  184.469   59.379   16.396   64.359   17.506 -4.979774 23.98537 
1 1 1    7    5    3 o  139.097   9.6888  1564.17  213.615  1585.24  304.571  1543.78  299.684  139.052   13.919  137.213   13.884 1.839142 19.66003 
1 1 1    7    5    4 o   79.207   15.467  529.550  188.394   0.0000   0.0000  529.550  188.394  ?   ?    79.207   15.467 0.000000 15.46702 
1 1 1    7    5    5 o  148.023   14.217  1805.54  331.522   0.0000   0.0000  1805.54  331.522  ?   ?   148.023   14.217 0.000000 14.21654 
1 1 1    7    5    6 o  152.265   9.9868  1882.86  241.202  2372.98  449.958  1685.23  285.723  168.331   16.991  143.232   12.636 25.09918 21.17483 
1 1 1    7    5    7 o  284.970   15.594  6769.14  706.095  7484.76  1192.93  6383.22  876.034  288.759   26.186  272.675   20.288 16.08359 33.12511 
1 1 1    7    5    8 o   69.319   11.708  404.720  124.840  435.249  164.402  363.141  191.863   70.914   15.003   64.182   18.008 6.731857 23.43926 
1 1 1    7    5    9 o  120.540   12.770  1222.67  241.790  1222.67  241.790   0.0000   0.0000  120.540   12.770  ?   ?  0.000000 12.77046 
1 1 1    7    5   10 o  139.487   9.5123  1606.27  210.372  1496.63  256.054  1834.00  369.026  133.184   12.189  144.583   16.286 -11.39894 20.34168 
1 1 1    7    5   11 o  126.485   9.5945  1330.31  192.124  1279.57  239.148  1422.65  322.636  122.375   12.424  126.116   16.429 -3.741219 20.59787 
1 1 1    7    5   12 o   50.534   18.850  212.747  203.862   0.0000   0.0000  212.747  203.862  ?   ?    50.534   18.850 0.000000 18.85043 
1 1 1    7    5   13 o   58.003   12.215  297.379  109.434  270.303  123.174  398.829  238.427   54.561   14.064   63.427   20.596 -8.865883 24.94021 
1 1 1    7    5   14 o   33.863   12.692   82.324   92.630   83.814  100.441   73.848  239.582   34.622   13.162   43.822   18.883 -9.200085 23.01768 
1 1 1    7    5   15 o   31.331   12.501   55.059   94.131   41.354  100.910  146.899  261.228   30.892   12.714   47.796   20.122 -16.90323 23.80205 
1 1 1    7    5   16 o   50.247   12.841  230.364  103.304  203.073  111.697  391.757  271.629   46.971   13.918   60.802   21.911 -13.83098 25.95778 
1 1 1    7    5   17 o   38.237   13.484  126.903  102.335  145.842  110.906   18.381  265.486   40.397   14.051   41.389   18.734 -0.9927216 23.41747 
1 1 1    7    5   18 f   78.857   11.580  567.891  141.317  641.655  171.014  409.072  250.935   82.100   13.531   57.796   21.024 24.30447 25.00211 
1 1 1    7    5   19 o   77.513   11.494  565.741  137.802  641.086  177.051  449.963  219.474   79.144   14.562   58.819   19.785 20.32503 24.56600 
1 1 1    7    6    0 o  265.028   14.488  5727.68  610.110  5550.77  806.372  5964.56  933.081  258.494   19.706  266.636   22.140 -8.142151 29.63983 
1 1 1    7    6    1 o   59.591   15.061  300.494  143.222  252.744  182.881  376.230  230.318   55.989   18.024   66.892   20.023 -10.90290 26.94071 
1 1 1    7    6    2 f  154.678   10.522  1938.91  258.043  2327.45  446.271  1743.76  316.276  167.547   16.931  145.812   13.762 21.73483 21.81880 
1 1 1    7    6    3 o   50.310   18.589  170.311  197.306   0.0000   0.0000  170.311  197.306  ?   ?    50.310   18.589 0.000000 18.58862 
1 1 1    7    6    4 f  386.662   31.981 13559.87  1954.69   0.0000   0.0000 13559.87  1954.69  ?   ?   386.662   31.981 0.000000 31.98135 
1 1 1    7    6    5 o   79.555   11.951  526.171  146.958  512.316  203.288  541.338  212.691   77.109   16.987   79.215   17.317 -2.105591 24.25764 
1 1 1    7    6    6 o   64.403   13.768  354.307  137.145  378.343  195.703  331.111  192.249   65.840   18.082   61.892   18.238 3.948006 25.68238 
1 1 1    7    6    7 o  179.180   11.194  2642.62  318.304  3088.37  555.747  2425.01  388.304  188.721   18.709  169.854   14.471 18.86665 23.65223 
1 1 1    7    6    8 f  120.740   14.155  1240.55  267.420  1240.55  267.420   0.0000   0.0000  120.740   14.155  ?   ?  0.000000 14.15458 
1 1 1    7    6    9 o  100.633   10.275  843.789  162.614  828.388  215.496  864.157  247.818   97.856   14.223   98.842   16.286 -0.9856415 21.62256 
1 1 1    7    6   10 o   30.029   13.305 -25.6258  126.393   39.964  156.260 -149.7439  214.955   36.968   15.563   34.344   16.013 2.624390 22.32983 
1 1 1    7    6   11 o   91.906   17.984  787.985  254.188   0.0000   0.0000  787.985  254.188  ?   ?    91.906   17.984 0.000000 17.98372 
1 1 1    7    6   12 o  150.428   10.581  1910.77  252.258  1880.33  328.810  1954.31  393.276  145.953   14.308  145.758   17.251 0.1947327 22.41227 
1 1 1    7    6   13 o   65.047   13.887  383.398  139.690  513.617  169.517  107.877  246.577   75.065   14.684   45.955   19.459 29.11005 24.37788 
1 1 1    7    6   14 o  119.369   10.210  1213.27  192.521  1167.39  229.121  1323.47  355.083  115.148   12.686  115.258   20.043 -0.1098480 23.71976 
1 1 1    7    6   15 o   35.097   13.649   82.665  109.723  101.536  121.177  -3.2396  258.540   37.503   14.410   41.518   18.667 -4.014286 23.58166 
1 1 1    7    6   16 o   52.679   13.992  260.339  119.550  216.893  129.987  498.740  304.494   47.943   15.171   65.656   23.247 -17.71269 27.75966 
1 1 1    7    6   17 o   60.691   21.786  450.045  268.277   0.0000   0.0000  450.045  268.277  ?   ?    60.691   21.786 0.000000 21.78565 
1 1 1    7    6   18 o   64.650   13.500  408.432  134.718  451.589  159.522  301.114  251.553   66.224   15.394   50.231   20.297 15.99237 25.47436 
1 1 1    7    6   19 o   30.882   12.181   78.111   88.430   63.523  118.659   96.334  132.619   31.546   13.434   34.409   14.403 -2.863844 19.69567 
1 1 1    7    7    0 o   46.199   17.956  116.820  189.811  116.820  189.811   0.0000   0.0000   46.199   17.956  ?   ?  0.000000 17.95570 
1 1 1    7    7    1 o   44.131   15.790  138.512  140.817   72.644  192.764  213.885  206.204   43.658   17.723   53.820   19.123 -10.16153 26.07282 
1 1 1    7    7    2 f  246.525   20.262  5136.98  789.672   0.0000   0.0000  5136.98  789.672  ?   ?   246.525   20.262 0.000000 20.26186 
1 1 1    7    7    3 o  230.835   19.454  4510.20  709.579   0.0000   0.0000  4510.20  709.579  ?   ?   230.835   19.454 0.000000 19.45356 
1 1 1    7    7    4 o  166.784   11.044  2273.40  292.129  2334.77  418.840  2215.27  407.652  166.901   15.927  162.540   15.929 4.361298 22.52514 
1 1 1    7    7    5 o  107.761   11.189  958.810  189.507  1144.62  288.047  817.007  251.634  115.929   16.005   97.314   16.820 18.61455 23.21771 
1 1 1    7    7    6 o   85.092   12.687  611.287  166.927  713.275  245.703  523.860  227.489   89.919   17.762   76.443   18.790 13.47601 25.85641 
1 1 1    7    7    7 o   44.339   17.941   98.203  196.851   98.203  196.851   0.0000   0.0000   44.339   17.941  ?   ?  0.000000 17.94103 
1 1 1    7    7    8 o  160.471   11.181  2149.90  284.385  2476.22  473.444  1965.69  355.707  166.503   18.120  150.768   14.990 15.73582 23.51660 
1 1 1    7    7    9 o   41.429   16.161  110.696  154.195   97.309  207.903  127.063  229.878   44.283   18.240   47.263   19.290 -2.980003 26.54756 
1 1 1    7    7   10 o   61.771   20.224  364.361  229.714   0.0000   0.0000  364.361  229.714  ?   ?    61.771   20.224 0.000000 20.22412 
1 1 1    7    7   11 o  148.779   11.441  1884.43  269.414  2384.36  469.433  1638.89  328.989  159.391   18.828  135.191   15.540 24.20036 24.41282 
1 1 1    7    7   12 o  192.316   12.600  3205.01  384.364  3163.97  513.182  3257.46  580.094  184.214   17.683  183.041   20.206 1.172943 26.85096 
1 1 1    7    7   13 o   35.473   14.496   64.222  130.031   55.752  148.079   92.757  271.779   36.431   15.232   46.321   20.035 -9.890114 25.16817 
1 1 1    7    7   14 o  113.590   14.271  1164.95  252.856  1164.95  252.856   0.0000   0.0000  113.590   14.271  ?   ?  0.000000 14.27128 
1 1 1    7    7   15 o   72.844   13.476  483.224  150.804  461.914  173.346  549.549  305.811   69.481   15.975   69.463   23.354 0.1828003E-01 28.29559 
1 1 1    7    7   16 o   37.512   17.454 -67.0677  253.310   0.0000   0.0000 -67.0677  253.310  ?   ?    37.512   17.454 0.000000 17.45406 
1 1 1    7    7   17 o   32.791   13.715   59.026  120.101   50.955  138.333   83.733  242.034   33.643   14.420   40.933   18.257 -7.290249 23.26495 
1 1 1    7    7   18 o   37.629   13.548  140.612  103.829  157.060  137.585  118.852  158.247   39.317   15.285   37.226   15.666 2.091148 21.88779 
1 1 1    7    8    0 o   58.567   16.334  293.065  158.334  233.233  218.807  358.833  229.405   55.513   19.701   64.916   20.096 -9.403122 28.14230 
1 1 1    7    8    1 o   34.117   14.683  -4.4232  144.501  -1.2397  193.833  -8.4058  216.799   39.506   17.004   41.342   17.888 -1.835655 24.68071 
1 1 1    7    8    2 o  162.294   11.247  2157.57  289.358  1981.14  354.538  2509.55  500.764  154.096   14.599  171.345   18.623 -17.24875 23.66290 
1 1 1    7    8    3 o  123.218   11.544  1253.38  224.234  1362.49  320.440  1148.69  313.891  126.504   16.257  115.382   17.614 11.12231 23.96989 
1 1 1    7    8    4 o   79.377   14.237  539.804  173.625  547.760  225.293  528.168  272.463   78.460   18.333   76.130   21.495 2.330177 28.25142 
1 1 1    7    8    5 o   53.897   17.170  249.595  166.286  291.440  218.122  191.529  256.945   58.365   19.723   53.515   20.866 4.849674 28.71206 
1 1 1    7    8    6 o   99.708   12.794  844.156  198.773  1109.67  306.642  651.736  261.045  111.631   17.821   84.021   19.803 27.60976 26.64109 
1 1 1    7    8    7 o  208.486   13.123  3691.17  434.164  4400.46  785.002  3378.59  521.123  214.443   23.327  195.625   16.866 18.81775 28.78550 
1 1 1    7    8    8 o   92.024   14.609  746.410  207.271  987.724  313.793  559.629  276.069  102.281   19.951   75.436   21.749 26.84504 29.51367 
1 1 1    7    8    9 o  143.283   17.311  1870.58  387.609   0.0000   0.0000  1870.58  387.609  ?   ?   143.283   17.311 0.000000 17.31126 
1 1 1    7    8   10 o   60.241   17.681  342.656  180.997  424.762  253.814  257.703  258.179   65.431   21.251   54.866   21.044 10.56448 29.90735 
1 1 1    7    8   11 o   72.360   16.450  490.393  185.555  437.607  235.942  575.969  300.415   66.083   20.368   73.736   23.025 -7.652916 30.74055 
1 1 1    7    8   12 o   35.181   15.313   13.829  160.755   29.120  197.152 -16.5027  277.681   38.937   16.953   42.633   19.240 -3.696220 25.64360 
1 1 1    7    8   13 o   65.762   19.356  436.306  216.649  436.306  216.649   0.0000   0.0000   65.762   19.356  ?   ?  0.000000 19.35575 
1 1 1    7    8   14 o   60.053   16.375  348.048  161.176  333.469  188.653  387.448  310.138   57.925   18.271   60.511   23.099 -2.586128 29.45143 
1 1 1    7    8   15 o   74.367   14.992  531.075  171.690  593.122  213.185  416.552  289.629   75.972   17.889   59.636   22.425 16.33658 28.68575 
1 1 1    7    8   16 o   79.009   13.789  597.312  167.450  689.212  215.109  455.979  266.762   81.449   17.102   60.274   21.715 21.17509 27.64094 
1 1 1    7    8   17 o   66.963   13.031  441.816  134.173  464.922  177.512  411.023  204.927   64.101   17.061   57.102   19.118 6.999264 25.62390 
1 1 1    7    9    0 o  147.478   11.469  1792.93  267.663  1650.27  338.781  2029.92  436.639  139.612   15.474  153.376   18.204 -13.76447 23.89172 
1 1 1    7    9    1 o  111.855   12.186  1042.37  213.891  969.027  275.147  1154.38  340.025  105.794   16.872  114.349   19.332 -8.555260 25.65930 
1 1 1    7    9    2 o   95.712   20.442  830.014  302.592   0.0000   0.0000  830.014  302.592  ?   ?    95.712   20.442 0.000000 20.44206 
1 1 1    7    9    3 o   66.913   16.669  398.213  177.241  369.970  222.545  447.199  293.089   64.187   19.780   69.891   22.842 -5.703949 30.21648 
1 1 1    7    9    4 o  153.466   16.728  2055.93  402.840  2055.93  402.840   0.0000   0.0000  153.466   16.728  ?   ?  0.000000 16.72806 
1 1 1    7    9    5 o  100.630   14.176  876.235  221.232  889.359  288.981  857.654  343.865   98.444   19.093   93.845   23.123 4.598869 29.98676 
1 1 1    7    9    6 o   40.189   17.269   29.395  199.296   68.198  260.077 -25.8028  310.194   46.388   19.824   46.022   20.587 0.3664436 28.58046 
1 1 1    7    9    7 f   49.064   21.017   93.814  293.563   0.0000   0.0000   93.814  293.563  ?   ?    49.064   21.017 0.000000 21.01746 
1 1 1    7    9    8 o   62.272   18.808  368.896  202.534  505.569  290.281  239.249  282.722   70.640   22.705   54.910   21.741 15.72997 31.43543 
1 1 1    7    9    9 o   69.794   19.319  473.891  222.387  523.453  313.273  423.543  315.747   70.885   23.638   65.012   23.594 5.872887 33.39758 
1 1 1    7    9   10 o   84.389   17.582  675.116  228.976  813.755  319.040  527.843  328.824   88.395   22.554   70.001   24.202 18.39413 33.08268 
1 1 1    7    9   11 o   42.119   17.566   92.859  196.248  115.438  259.172   62.515  300.454   46.749   19.879   46.716   20.614 0.3358459E-01 28.63811 
1 1 1    7    9   12 o   50.585   20.108  209.820  242.716  209.820  242.716   0.0000   0.0000   50.585   20.108  ?   ?  0.000000 20.10779 
1 1 1    7    9   13 o   54.537   18.461  290.463  191.092  316.641  240.216  245.346  315.356   56.395   20.562   53.864   22.350 2.530548 30.36952 
1 1 1    7    9   14 o   38.130   16.129   75.208  169.105   99.423  217.213   37.948  269.442   42.102   18.058   42.237   19.017 -0.1347656 26.22505 
1 1 1    7    9   15 o   74.594   14.670  542.649  168.322  636.696  227.802  429.559  249.802   76.398   18.818   59.665   21.064 16.73270 28.24540 
1 1 1    7    9   16 o   31.402   13.505   44.333  122.079   75.360  158.056  -1.5470  192.201   35.540   15.326   34.061   15.616 1.479015 21.88037 
1 1 1    7   10    0 o   86.359   7.1552  607.530   97.671  563.224  101.398  1177.14  363.571   82.976   7.7512  113.336   20.881 -30.36067 22.27351 
1 1 1    7   10    2 o  121.945   13.233  1266.18  253.265  1285.26  334.480  1240.55  387.732  119.769   18.071  114.735   21.987 5.033943 28.46071 
1 1 1    7   10    3 o   52.642   19.176  226.930  208.852  223.884  267.470  231.689  334.308   54.723   21.302   57.750   23.376 -3.026871 31.62602 
1 1 1    7   10    4 o   45.830   18.713  114.079  216.460   9.3895  275.467  283.066  349.981   44.967   19.796   60.138   24.066 -15.17076 31.16185 
1 1 1    7   10    5 o   56.109   19.687  281.764  217.953  342.167  284.647  196.163  338.856   61.106   22.367   55.499   23.109 5.607098 32.16114 
1 1 1    7   10    6 o   92.042   24.266  880.416  361.307   0.0000   0.0000  880.416  361.307  ?   ?    92.042   24.266 0.000000 24.26560 
1 1 1    7   10    7 o  113.188   14.864  1138.74  261.857  1142.18  360.083  1134.87  381.488  107.449   21.757  105.570   23.281 1.878716 31.86477 
1 1 1    7   10    8 f   45.797   19.190  108.815  235.765  112.836  317.808  103.894  351.590   50.194   21.688   51.398   22.501 -1.204491 31.25212 
1 1 1    7   10    9 o   59.370   20.693  345.348  240.617  505.569  322.545  144.297  361.313   68.664   23.957   52.693   22.946 15.97086 33.17328 
1 1 1    7   10   10 o  141.611   14.401  1796.92  320.750  1993.33  471.344  1627.51  437.736  140.087   21.804  125.258   22.748 14.82928 31.50987 
1 1 1    7   10   11 o   50.407   19.640  214.373  227.519  308.918  296.689   79.400  354.491   57.172   22.385   49.672   22.129 7.500626 31.47697 
1 1 1    7   10   12 o   62.586   20.239  407.315  230.395  352.654  294.024  494.269  370.842   58.581   22.460   65.454   25.193 -6.872707 33.75141 
1 1 1    7   10   13 o   58.177   22.051  385.578  281.359   0.0000   0.0000  385.578  281.359  ?   ?    58.177   22.051 0.000000 22.05052 
1 1 1    7   10   14 o   44.958   16.848  196.511  163.216  437.932  250.609   18.681  215.086   60.232   21.112   37.569   16.946 22.66257 27.07174 
1 1 1    7   10   15 o   61.082   14.853  386.253  143.315  431.997  207.394  344.444  198.271   59.335   19.204   53.323   18.772 6.012184 26.85497 
1 1 1    7   11    0 o  144.854   9.2205  1733.16  211.928  1730.56  240.695  1742.14  447.027  143.983   10.554  135.794   21.343 8.188492 23.80992 
1 1 1    7   11    1 o   97.159   25.464  975.530  399.393   0.0000   0.0000  975.530  399.393  ?   ?    97.159   25.464 0.000000 25.46363 
1 1 1    7   11    2 o   51.456   19.554  209.022  221.612  192.911  282.378  234.859  357.588   53.103   21.488   57.890   23.892 -4.786312 32.13299 
1 1 1    7   11    3 o   45.563   18.698  114.354  217.473  158.442  280.095   47.435  345.079   51.124   21.126   50.017   22.081 1.107353 30.55899 
1 1 1    7   11    4 o   97.555   25.392  1008.86  398.932   0.0000   0.0000  1008.86  398.932  ?   ?    97.555   25.392 0.000000 25.39167 
1 1 1    7   11    5 o   50.440   19.929  189.931  237.095  215.186  304.881  151.288  377.129   54.377   22.206   54.588   23.606 -0.2107048 32.40964 
1 1 1    7   11    6 o   72.498   21.587  533.157  268.223  558.979  346.873  494.757  423.003   72.228   24.864   68.596   26.765 3.631966 36.53200 
1 1 1    7   11    7 o   76.611   21.480  601.848  273.065  790.505  364.553  360.702  412.158   84.451   25.171   62.264   25.668 22.18759 35.95047 
1 1 1    7   11    8 o   53.792   20.978  253.007  259.779  331.680  332.846  130.396  415.523   59.254   23.549   53.953   24.003 5.300518 33.62605 
1 1 1    7   11    9 o   48.692   21.511   81.457  328.068   81.457  328.068   0.0000   0.0000   48.692   21.511  ?   ?  0.000000 21.51083 
1 1 1    7   11   10 o  127.437   16.183  1504.36  321.525  1832.37  477.183  1231.61  435.131  131.316   23.652  103.464   26.308 27.85202 35.37724 
1 1 1    7   11   11 o   39.389   17.838 -19.8081  241.090 -39.4033  323.639   4.6240  361.381   43.590   20.088   46.613   21.387 -3.023033 29.34139 
1 1 1    7   11   12 o   47.203   19.327  195.756  231.707   0.0000   0.0000  195.756  231.707  ?   ?    47.203   19.327 0.000000 19.32710 
1 1 1    7   11   13 f   57.132   17.327  349.018  171.640  418.503  280.555  307.455  216.985   57.844   21.996   52.468   19.472 5.376175 29.37687 
1 1 1    7   11   14 o   30.153   13.301   20.597  124.973  102.268  184.657 -48.4270  169.759   38.064   16.490   30.663   14.274 7.401627 21.80960 
1 1 1    7   12    0 o   43.884   10.567  167.247   73.081  162.751   74.836  259.735  339.435   43.235   10.865   57.755   23.491 -14.51960 25.88161 
1 1 1    7   12    1 o   69.706   9.2796  408.710  100.610  400.130  104.915  506.869  354.857   68.739   9.8507   69.977   25.062 -1.237923 26.92869 
1 1 1    7   12    2 o   60.570   21.042  350.175  248.686  295.830  331.498  420.128  376.099   58.923   23.475   65.491   25.325 -6.567165 34.53151 
1 1 1    7   12    3 f   99.269   18.629  931.402  284.134  1016.99  385.151  829.201  420.874   98.066   24.651   85.392   27.328 12.67413 36.80306 
1 1 1    7   12    4 o   74.629   22.313  575.768  286.127  742.216  386.020  372.815  426.254   81.250   26.190   63.403   26.116 17.84752 36.98589 
1 1 1    7   12    5 o   54.881   21.511  260.576  274.189  189.903  347.884  376.473  445.497   54.016   23.002   63.303   26.440 -9.286865 35.04507 
1 1 1    7   12    6 o   40.142   18.391 -72.3225  265.913 -62.7022  340.015 -87.4726  426.690   45.020   20.689   48.694   22.656 -3.673916 30.68069 
1 1 1    7   12    7 o   50.162   22.083  103.569  342.841  103.569  342.841   0.0000   0.0000   50.162   22.083  ?   ?  0.000000 22.08326 
1 1 1    7   12    8 o  117.129   17.884  1305.13  323.515  1277.13  407.685  1352.73  531.645  108.838   24.118  102.621   30.354 6.217239 38.76935 
1 1 1    7   12    9 o   64.344   22.321  445.271  279.789  344.200  346.133  635.802  475.239   58.912   23.807   70.777   28.136 -11.86566 36.85640 
1 1 1    7   12   10 f   43.863   18.586  121.240  225.214  449.638  347.199 -117.3075  295.914   61.530   24.178   39.331   18.483 22.19879 30.43361 
1 1 1    7   12   11 f   46.544   16.999  210.654  164.275  298.268  337.250  183.400  188.098   53.213   22.654   45.074   17.769 8.138920 28.79144 
1 1 1    7   12   12 o   40.503   16.088  141.874  155.279  416.958  294.733   36.184  182.689   56.777   22.288   35.994   15.969 20.78302 27.41810 
1 1 1    7   12   13 o   36.891   14.323  125.627  120.670  314.690  186.002 -11.7795  158.569   50.837   18.151   31.051   14.217 19.78623 23.05658 
1 1 1    7   13    0 o   39.923   18.622 -149.3160  291.200 -164.7833  433.283 -136.5743  393.259   47.826   22.439   46.448   21.657 1.378017 31.18581 
1 1 1    7   13    1 o   89.131   9.6743  670.489  135.328  689.147  142.883  507.926  421.758   90.152   10.111   68.496   26.725 21.65638 28.57401 
1 1 1    7   13    2 o  193.421   11.920  3215.21  365.959  3206.74  438.331  3234.70  664.879  189.827   14.589  175.645   24.391 14.18266 28.42060 
1 1 1    7   13    3 o   92.629   21.887  882.479  318.231  877.977  420.025  888.546  487.586   86.150   27.272   83.731   29.442 2.418518 40.13199 
1 1 1    7   13    4 o   48.955   20.764  140.096  281.493 -54.6053  359.440  448.907  452.677   46.162   21.235   65.241   26.898 -19.07893 34.27016 
1 1 1    7   13    5 o   62.211   24.925  391.513  375.889  391.513  375.889   0.0000   0.0000   62.211   24.925  ?   ?  0.000000 24.92522 
1 1 1    7   13    6 o   56.330   22.438  288.266  302.809  255.426  386.620  340.379  487.031   56.876   24.235   61.689   26.752 -4.813171 36.09693 
1 1 1    7   13    7 f   69.136   23.237  528.573  302.735  511.828  388.359  554.508  483.315   66.736   25.755   67.902   27.871 -1.166054 37.94835 
1 1 1    7   13    8 o   40.361   18.158   6.7429  245.074  174.701  344.779 -164.7833  348.422   50.822   22.265   41.381   19.629 9.440594 29.68200 
1 1 1    7   13    9 o   48.418   18.338  228.518  194.510   0.0000   0.0000  228.518  194.510  ?   ?    48.418   18.338 0.000000 18.33828 
1 1 1    7   13   10 o   43.013   16.252  172.077  152.550  349.809  335.992  125.925  171.215   54.327   22.843   40.497   16.601 13.82968 28.23873 
1 1 1    7   13   11 o   35.630   14.918   85.655  142.316   7.5124  247.232  124.380  174.043   37.790   17.465   39.415   16.500 -1.624630 24.02636 
1 1 1    7   13   12 o   26.101   11.754  -9.3970  102.993 -41.0698  150.382   18.584  141.346   29.056   13.496   31.003   13.881 -1.946800 19.36029 
1 1 1    7   14    0 o   79.284   11.050  543.696  135.939  614.001  144.033 -29.6236  411.310   84.374   10.961   49.136   22.645 35.23808 25.15820 
1 1 1    7   14    1 o  132.903   10.102  1496.85  212.537  1561.91  238.067  1241.36  471.745  134.911   11.164  101.580   28.145 33.33096 30.27838 
1 1 1    7   14    2 o   38.429   11.867  128.636   80.055  135.905   81.372 -90.5617  446.828   39.369   11.928   49.157   22.975 -9.788105 25.88724 
1 1 1    7   14    3 o   50.153   22.677   46.988  387.887   46.988  387.887   0.0000   0.0000   50.153   22.677  ?   ?  0.000000 22.67747 
1 1 1    7   14    4 o   59.270   22.721  351.506  300.865  466.141  398.845  200.146  458.299   65.065   25.804   56.599   25.193 8.465946 36.06239 
1 1 1    7   14    5 o   41.162   18.942 -61.6726  286.356 -27.5669  374.266 -109.8285  444.724   46.742   21.562   47.825   22.531 -1.082619 31.18630 
1 1 1    7   14    6 o   40.464   17.994   31.458  233.241  179.335  354.983 -80.8796  309.399   51.025   22.467   41.203   19.211 9.822441 29.56060 
1 1 1    7   14    7 o   63.666   18.182  426.957  193.796   0.0000   0.0000  426.957  193.796  ?   ?    63.666   18.182 0.000000 18.18187 
1 1 1    7   14    8 o   31.424   13.742   17.202  130.814 -300.7072  316.872   82.514  143.624   35.453   17.283   36.398   15.091 -0.9450417 22.94450 
1 1 1    7   14    9 o   30.117   13.485  -3.5813  133.434  100.805  286.795 -32.4201  150.743   42.933   19.448   30.321   13.875 12.61176 23.89052 
1 1 1    7   14   10 o   27.867   12.446   2.0321  112.898   55.865  176.770 -35.0541  146.720   35.184   15.654   29.146   13.465 6.037664 20.64820 
1 1 1    7   15    0 o   63.073   11.802  352.180  114.370  360.812  117.676  205.024  485.880   63.751   12.013   57.143   25.649 6.608376 28.32333 
1 1 1    7   15    1 o   80.287   10.528  556.340  131.568  561.925  137.214  492.643  463.409   80.435   10.982   65.392   27.110 15.04278 29.24969 
1 1 1    7   15    2 o   92.996   13.794  785.387  198.402  931.074  225.803  292.009  415.535  100.783   14.461   57.238   24.766 43.54494 28.67866 
1 1 1    7   15    3 o   44.690   12.353  182.735   90.992  206.747   94.841 -95.1955  322.660   47.482   12.391   41.561   19.457 5.921204 23.06727 
1 1 1    7   15    4 o   42.547   16.929  145.768  172.201  259.979  308.626   94.139  207.504   52.149   21.909   41.320   17.684 10.82917 28.15550 
1 1 1    7   15    5 o   34.271   14.731   42.598  145.086   0.0000   0.0000   42.598  145.086  ?   ?    34.271   14.731 0.000000 14.73050 
1 1 1    7   15    6 o   31.480   13.705   22.736  128.813  121.128  298.735   0.2641  142.767   45.060   20.177   31.512   14.041 13.54818 24.58145 
1 1 1    7   15    7 o   26.446   12.284 -61.0270  124.593 -14.3566  271.393 -73.4900  140.246   38.604   17.997   27.568   12.880 11.03607 22.13125 
1 1 1    7   15    8 o   28.235   12.543   7.7544  113.087   69.303  190.742 -25.6077  140.431   36.527   16.256   29.044   13.328 7.482962 21.02113 
1 1 1    7   16    0 o   49.190   11.470  220.824   88.336  249.456   98.731  105.926  197.780   52.005   12.126   41.228   17.441 10.77653 21.24199 
1 1 1    7   16    1 o   46.972   17.037  215.917  164.616   0.0000   0.0000  215.917  164.616  ?   ?    46.972   17.037 0.000000 17.03749 
1 1 1    7   16    2 o   51.216   13.861  253.488  115.988  966.588  224.097  -7.4400  135.557  100.822   14.339   30.584   13.650 70.23807 19.79777 
1 1 1    7   16    3 o   40.909   15.508  150.638  139.171   0.0000   0.0000  150.638  139.171  ?   ?    40.909   15.508 0.000000 15.50758 
1 1 1    7   16    4 o   39.349   15.394  135.111  140.216   0.0000   0.0000  135.111  140.216  ?   ?    39.349   15.394 0.000000 15.39382 
1 1 1    7   16    5 o   28.228   12.638  -2.9796  117.152   74.303  218.015 -34.3549  138.912   38.414   17.216   28.757   13.218 9.656635 21.70538 
1 1 1    7   16    6 o   30.361   12.933   47.749  110.026 -10.3813  166.812   92.513  146.382   31.581   14.505   35.428   14.997 -3.847143 20.86360 
1 1 1    7   17    0 o   43.330   16.156  188.440  149.724   0.0000   0.0000  188.440  149.724  ?   ?    43.330   16.156 0.000000 16.15642 
1 1 1    7   17    1 o   39.690   11.600  150.138   78.060  218.765   94.425   1.9885  138.736   47.427   12.358   30.495   13.696 16.93184 18.44694 
1 1 1    7   17    2 o   28.234   10.878   60.254   69.196   38.241   80.357  123.405  136.105   27.119   11.270   37.224   14.969 -10.10474 18.73672 
1 1 1    7   17    3 o   33.931   14.412   78.335  135.944   0.0000   0.0000   78.335  135.944  ?   ?    33.931   14.412 0.000000 14.41233 
1 1 1    8  -18    0 o   31.999   9.3439  101.526   50.667  160.370   80.842   63.460   65.021   37.990   11.957   26.766   10.480 11.22431 15.89974 
1 1 1    8  -18    1 o   30.316   9.3590   90.496   49.795  150.398   78.273   49.771   64.539   37.040   11.778   25.341   10.266 11.69942 15.62411 
1 1 1    8  -18    2 o   16.949   7.7249 -15.5869   46.126  -8.2219   70.186 -21.1864   61.198   21.144   9.5951   19.049   8.7626 2.094339 12.99421 
1 1 1    8  -18    3 o   17.858   7.9732  -4.9897   46.286 -18.7943   70.792   5.3186   61.174   20.532   9.4372   20.959   9.2724 -0.4265003 13.23015 
1 1 1    8  -18    4 o   33.066   13.909  120.884  124.646   0.0000   0.0000  120.884  124.646  ?   ?    33.066   13.909 0.000000 13.90913 
1 1 1    8  -18    5 o   29.321   11.048   86.503   70.372   93.570   85.261   71.401  124.642   30.243   11.950   29.800   13.207 0.4426270 17.81121 
1 1 1    8  -18    6 o   17.086   7.8776 -20.6491   49.856 -68.8806   79.936   10.058   63.782   18.938   9.0968   21.414   9.4713 -2.476030 13.13233 
1 1 1    8  -18    7 o   27.034   9.5378   72.037   51.209  122.087   74.191   26.495   70.772   32.993   11.491   23.299   10.150 9.693323 15.33227 
1 1 1    8  -17    0 o   38.526   8.8493  136.841   53.234  290.284  100.186   76.476   62.839   54.001   11.948   29.348   10.543 24.65314 15.93437 
1 1 1    8  -17    1 o   49.324   8.1210  217.322   61.666  425.065  116.587  136.627   72.662   66.254   11.446   37.279   11.267 28.97451 16.06098 
1 1 1    8  -17    2 o   22.582   8.9337   32.393   47.701  121.526   77.453 -22.0733   60.545   35.212   11.754   19.452   8.8598 15.76010 14.71891 
1 1 1    8  -17    3 o   71.743   7.2457  446.948   81.778  650.911  165.033  380.566   94.150   79.611   13.478   64.398   9.4469 15.21287 16.45875 
1 1 1    8  -17    4 o   51.896   7.6758  238.167   61.620  362.253  110.046  181.490   74.374   60.553   11.818   43.137   10.826 17.41583 16.02740 
1 1 1    8  -17    5 o   27.800   9.4184   69.495   49.740   49.617   73.336   86.429   67.688   26.929   10.932   30.617   10.948 -3.687878 15.47123 
1 1 1    8  -17    6 o   48.707   8.0136  213.415   60.091  245.140   89.600  187.482   81.011   49.391   11.575   43.015   11.560 6.376003 16.35895 
1 1 1    8  -17    7 o   39.297   11.866  160.164   80.631  196.161   87.495 -42.6144  207.665   43.281   12.167   31.218   14.905 12.06275 19.24078 
1 1 1    8  -17    8 o   24.081   10.183   29.256   67.387   37.338   70.876 -46.8173  217.448   25.143   10.528   31.066   14.943 -5.923204 18.27910 
1 1 1    8  -17    9 o   81.129   7.2604  587.393   92.959  667.019  150.436  538.208  118.233   79.383   12.277   73.896   10.312 5.486748 16.03357 
1 1 1    8  -17   10 o   36.520   9.8339  136.439   58.559  156.329   85.451  118.827   80.408   36.689   12.345   32.692   11.900 3.996780 17.14673 
1 1 1    8  -17   11 o   21.048   9.5262  -0.0191   68.634   0.0000   0.0000  -0.0191   68.634  ?   ?    21.048   9.5262 0.000000 9.526172 
1 1 1    8  -16    0 o   46.286   7.8777  186.740   56.075  277.483   93.772  136.227   69.963   54.598   11.145   38.190   10.931 16.40824 15.61058 
1 1 1    8  -16    1 o   41.970   8.3516  155.537   53.942  240.462   88.671  105.645   67.964   50.719   11.255   34.070   10.990 16.64878 15.73065 
1 1 1    8  -16    2 o   33.865   10.689  104.294   64.562 -142.6713  377.739  111.726   65.526   39.823   19.287   34.906   10.729 4.916882 22.07083 
1 1 1    8  -16    3 o   84.429   9.3409  628.765  123.682  711.487  410.793  620.519  129.700   63.690   25.866   83.345   9.9534 -19.65527 27.71513 
1 1 1    8  -16    4 f   68.417   6.7072  395.623   72.252  541.172  125.503  323.470   88.365   77.255   10.453   60.129   9.5315 17.12589 14.14658 
1 1 1    8  -16    5 o   49.065   7.5543  208.771   57.223  270.036   91.396  169.271   73.388   53.726   11.035   42.425   10.813 11.30085 15.44968 
1 1 1    8  -16    6 o   23.340   8.9058   37.973   46.089   37.100   66.895   38.762   63.589   25.613   10.424   25.422   10.228 0.1916466 14.60417 
1 1 1    8  -16    7 o   91.754   7.2429  723.082  105.138  702.691  148.869  743.375  148.507   86.578   11.031   89.559   10.602 -2.980835 15.29966 
1 1 1    8  -16    8 o   17.181   7.8124 -19.5233   46.828 -40.2406   67.432  -0.2249   65.081   19.446   9.0337   21.820   9.6131 -2.374317 13.19166 
1 1 1    8  -16    9 o   22.087   9.0816   24.561   51.427   9.7716   70.045   41.855   75.746   23.163   10.094   26.494   10.970 -3.331032 14.90775 
1 1 1    8  -16   10 o   20.626   8.8599   10.185   52.427 -41.3625   70.213   75.139   78.817   19.607   9.1449   29.622   11.554 -10.01555 14.73552 
1 1 1    8  -16   11 o   23.979   9.3909   42.690   52.224   18.031   69.541   74.583   79.088   23.384   10.125   29.245   11.524 -5.861261 15.34017 
1 1 1    8  -16   12 o   22.726   9.2831   34.005   53.298   14.405   71.165   59.043   80.433   22.856   10.062   27.247   11.295 -4.390539 15.12667 
1 1 1    8  -15    0 o   55.728   7.1416  262.609   62.020  341.354  103.328  218.263   77.541   61.549   10.925   49.330   10.192 12.21956 14.94121 
1 1 1    8  -15    1 o   26.241   8.8287   56.565   43.704   74.360   67.793   43.911   57.169   30.401   10.947   25.752   9.8967 4.648949 14.75768 
1 1 1    8  -15    2 o   72.473   6.8280  440.149   77.999  652.190  153.327  366.117   90.598   84.810   11.642   64.910   8.9922 19.89944 14.71013 
1 1 1    8  -15    3 o   91.208   6.6654  694.043   96.296  863.356  167.842  610.963  117.572   98.370   10.879   84.118   8.8979 14.25131 14.05466 
1 1 1    8  -15    4 o  100.138   6.9960  840.017  111.039  874.188  172.589  815.883  145.044   98.661   11.164   96.752   9.5222 1.908989 14.67314 
1 1 1    8  -15    5 o   89.888   8.6572  695.350  122.587  917.812  434.761  676.136  127.771   75.048   27.617   88.206   9.2179 -13.15730 29.11448 
1 1 1    8  -15    6 o   25.598   9.1079   51.286   46.792   41.179   71.027   59.036   62.196   26.914   10.817   27.997   10.418 -1.082554 15.01792 
1 1 1    8  -15    7 o   77.780   7.1628  511.080   87.865  771.319  171.235  418.071  102.369   91.432   12.034   68.800   9.5892 22.63239 15.38723 
1 1 1    8  -15    8 o   50.167   7.5633  216.727   58.639  220.063   85.081  213.709   80.930   48.584   11.208   48.088   10.814 0.4962273 15.57395 
1 1 1    8  -15    9 o   57.684   7.3066  285.463   65.719  355.987  101.707  234.912   86.109   62.280   10.619   50.054   11.079 12.22615 15.34626 
1 1 1    8  -15   10 o   45.591   8.5458  186.184   59.861  204.617   84.101  167.255   85.222   45.954   11.501   41.145   12.148 4.808147 16.72878 
1 1 1    8  -15   11 o   72.848   10.881  503.299  122.558  575.156  136.020  193.236  282.549   77.406   11.354   42.089   19.158 35.31754 22.27031 
1 1 1    8  -15   12 o   22.648   9.2503   28.513   52.914   10.381   72.776   48.848   77.072   23.461   10.255   27.120   11.130 -3.658876 15.13433 
1 1 1    8  -15   13 o   38.736   9.8674  146.118   61.135  135.355   79.838  161.374   95.055   36.039   11.929   38.414   13.020 -2.375343 17.65841 
1 1 1    8  -15   14 o   56.114   12.233  342.142  106.397   0.0000   0.0000  342.142  106.397  ?   ?    56.114   12.233 0.000000 12.23267 
1 1 1    8  -15   15 f   31.868   10.412  108.749   60.901  204.292   97.853   48.341   77.807   40.309   13.200   25.485   10.866 14.82444 17.09693 
1 1 1    8  -14    0 o   48.450   6.7550  197.493   50.781  252.011   82.737  164.543   64.321   53.327   10.097   43.076   9.6064 10.25108 13.93667 
1 1 1    8  -14    1 f   35.716   7.8982  110.720   43.801  177.005   73.077   73.557   54.719   44.347   10.495   29.625   9.8789 14.72245 14.41283 
1 1 1    8  -14    2 o   77.503   9.4463  520.252  114.359  544.222  122.267  352.736  323.221   78.974   9.9256   55.756   22.828 23.21885 24.89223 
1 1 1    8  -14    3 o   83.386   9.2972  600.441  121.551  622.388  131.538  472.157  318.017   84.452   9.9564   61.400   23.402 23.05206 25.43195 
1 1 1    8  -14    4 o   59.930   6.3856  299.406   60.099  407.203  104.956  246.819   73.307   68.087   9.9589   53.252   8.9481 14.83527 13.38834 
1 1 1    8  -14    5 o   62.302   6.2534  323.038   61.303  282.627   81.869  374.615   92.491   56.803   9.3624   65.725   9.0640 -8.921524 13.03109 
1 1 1    8  -14    6 o   17.245   7.4252  -0.0836   36.989   7.5441   51.742  -8.0553   52.896   20.934   8.8917   19.681   8.6688 1.253162 12.41811 
1 1 1    8  -14    7 o   22.747   9.4776   17.188   57.046   0.0000   0.0000   17.188   57.046  ?   ?    22.747   9.4776 0.000000 9.477645 
1 1 1    8  -14    8 o   73.224   6.6839  449.041   77.204  410.373  100.758  504.024  120.149   68.368   9.4961   75.314   10.269 -6.945557 13.98708 
1 1 1    8  -14    9 o   50.584   7.3540  218.465   57.596  180.148   77.328  266.209   86.317   44.192   11.011   54.353   10.334 -10.16061 15.10080 
1 1 1    8  -14   10 o   31.360   9.4272   87.296   50.974   76.002   68.670  101.156   76.072   30.467   11.011   33.852   11.645 -3.385849 16.02636 
1 1 1    8  -14   11 o   29.071   9.5127   73.523   50.825   34.412   66.996  126.551   78.011   25.588   10.425   36.806   11.764 -11.21734 15.71855 
1 1 1    8  -14   12 o   77.647   9.4933  542.119  115.123  530.120  121.776  643.037  353.147   76.039   10.306   60.285   24.157 15.75425 26.26398 
1 1 1    8  -14   13 o   21.372   8.9908   16.360   52.086   19.031   69.708   12.984   78.371   23.973   10.255   24.519   10.682 -0.5458221 14.80728 
1 1 1    8  -14   14 o   42.257   9.6160  169.583   63.355  134.704   81.075  224.284  101.533   36.311   12.021   45.611   13.201 -9.300262 17.85427 
1 1 1    8  -14   15 o   52.468   12.998  302.272  108.215   0.0000   0.0000  302.272  108.215  ?   ?    52.468   12.998 0.000000 12.99786 
1 1 1    8  -14   16 o   32.291   10.419  110.250   61.079  108.447   90.552  111.756   82.735   31.320   12.335   31.712   11.972 -0.3928280 17.18956 
1 1 1    8  -13    0 o   98.834   6.6892  806.831  104.829  1021.53  192.687  716.572  124.936  107.949   11.361   92.083   8.6061 15.86624 14.25301 
1 1 1    8  -13    1 o   52.560   6.2636  229.309   51.476  346.725   90.511  173.173   62.583   63.532   9.1996   44.607   9.1042 18.92482 12.94296 
1 1 1    8  -13    2 o   49.882   6.0902  206.421   47.450  223.487   71.329  192.874   63.550   50.801   9.1390   47.263   8.7524 3.538307 12.65407 
1 1 1    8  -13    3 o   38.613   6.9212  126.349   41.061  151.765   61.263  105.620   55.327   41.561   9.4548   34.686   9.6488 6.874672 13.50898 
1 1 1    8  -13    4 o  109.879   6.2602  993.522  109.261  948.284  151.320  1042.80  157.928  105.574   9.0743  110.783   9.0158 -5.209076 12.79169 
1 1 1    8  -13    5 o   25.378   9.3565   45.954   49.937   49.524   50.962 -40.1837  250.316   25.983   9.4712   38.686   17.768 -12.70221 20.13470 
1 1 1    8  -13    6 o   21.261   8.0139   29.308   37.033   3.6810   50.834   58.290   54.059   20.488   8.7602   27.453   9.7874 -6.965532 13.13524 
1 1 1    8  -13    7 o   46.343   7.0333  181.759   50.356  223.478   76.292  149.554   67.031   50.244   9.8719   40.795   10.300 9.449402 14.26688 
1 1 1    8  -13    8 o   66.791   6.3481  371.070   66.816  363.223   94.547  378.900   94.437   64.516   9.4697   66.060   9.2135 -1.544113 13.21229 
1 1 1    8  -13    9 o   83.331   10.117  611.251  131.707   0.0000   0.0000  611.251  131.707  ?   ?    83.331   10.117 0.000000 10.11654 
1 1 1    8  -13   10 o   26.220   8.9320   56.176   44.737   63.466   60.111   47.124   66.981   28.434   10.298   27.146   10.634 1.287621 14.80333 
1 1 1    8  -13   11 o   85.250   7.0585  610.981   95.115  633.282  135.961  589.605  133.109   84.454   10.307   81.301   10.511 3.152969 14.72119 
1 1 1    8  -13   12 o   78.441   7.1964  520.082   89.034  535.729  124.635  503.777  127.230   77.398   10.355   74.496   11.042 2.902184 15.13800 
1 1 1    8  -13   13 o   60.413   7.6001  314.128   71.614  337.534   99.249  288.707  103.434   60.657   10.647   54.938   12.128 5.718369 16.13845 
1 1 1    8  -13   14 o   39.979   9.5851  148.461   60.330  116.982   79.249  191.849   93.039   34.969   11.888   43.557   12.646 -8.587471 17.35624 
1 1 1    8  -13   15 o   20.479   8.9417   2.8426   55.194   13.601   71.575 -12.9389   86.690   23.639   10.253   23.636   10.701 0.3364563E-02 14.82023 
1 1 1    8  -13   16 o   46.776   13.517  244.774  106.522   0.0000   0.0000  244.774  106.522  ?   ?    46.776   13.517 0.000000 13.51665 
1 1 1    8  -13   17 o   37.183   10.578  146.011   65.727  159.418   94.764  133.583   91.239   36.467   12.963   33.972   12.623 2.495106 18.09362 
1 1 1    8  -12    0 o   28.291   8.8752   66.858   44.578 -83.8143  238.699   72.303   45.376   37.314   17.215   29.245   8.9178 8.069365 19.38814 
1 1 1    8  -12    1 o   53.761   5.8917  238.063   49.694  231.321   70.352  244.777   70.204   52.010   8.7940   53.651   8.4862 -1.640980 12.22088 
1 1 1    8  -12    2 o   69.314   5.4839  392.639   60.133  370.306   84.560  415.486   85.530   66.341   8.1635   70.501   7.7329 -4.159973 11.24460 
1 1 1    8  -12    3 o   44.464   6.1428  164.248   42.402  158.403   58.201  170.861   61.902   42.823   8.8147   44.437   9.0413 -1.613503 12.62712 
1 1 1    8  -12    4 o   88.257   5.9738  638.304   83.599  637.184  125.172  639.206  112.322   86.627   9.2000   87.325   8.1587 -0.6984711 12.29649 
1 1 1    8  -12    5 o  112.719   7.3603  1053.98  131.604  1277.13  237.873  955.552  157.985  119.851   12.634  105.996   9.4435 13.85449 15.77307 
1 1 1    8  -12    6 o   93.362   6.4629  718.290   95.650  732.786  140.851  705.885  130.303   92.497   9.6908   91.145   9.0841 1.352722 13.28281 
1 1 1    8  -12    7 o   35.440   9.4243  110.289   54.196   94.057   55.470  451.427  254.300   32.893   9.8221   63.875   21.297 -30.98152 23.45254 
1 1 1    8  -12    8 o   87.460   6.1932  630.370   85.836  591.415  118.638  673.163  124.344   83.183   9.0897   88.923   8.8859 -5.739998 12.71150 
1 1 1    8  -12    9 o   77.971   6.3600  503.463   78.408  451.264  101.557  580.491  123.368   72.485   8.9759   81.905   9.6270 -9.419502 13.16235 
1 1 1    8  -12   10 o   55.047   10.285  269.720   86.980   0.0000   0.0000  269.720   86.980  ?   ?    55.047   10.285 0.000000 10.28476 
1 1 1    8  -12   11 o   73.862   6.6831  455.827   77.882  454.678  108.808  457.033  111.527   72.019   9.7205   72.043   9.9730 -0.2433014E-01 13.92659 
1 1 1    8  -12   12 o   90.709   6.7283  687.412   96.653  628.404  128.246  764.996  147.053   84.717   9.6639   93.221   10.049 -8.504623 13.94160 
1 1 1    8  -12   13 o   84.710   7.0997  603.845   95.042  606.617  133.669  601.010  135.164   82.557   10.381   82.011   10.580 0.5458450 14.82174 
1 1 1    8  -12   14 o   24.968   10.307   28.089   66.574   22.291   67.743  191.692  359.860   24.574   10.291   47.146   21.523 -22.57241 23.85636 
1 1 1    8  -12   15 o   55.002   8.2651  267.168   70.266  281.278   96.727  251.403  102.246   54.101   11.560   50.109   12.759 3.992218 17.21699 
1 1 1    8  -12   16 o   52.360   9.1040  251.041   73.271  280.790   98.662  214.456  109.413   53.068   11.944   44.512   13.895 8.555515 18.32299 
1 1 1    8  -12   18 o  104.802   9.1631  1057.67  151.633  1099.91  215.410  1016.18  213.487   95.670   14.577   90.351   15.364 5.319839 21.17888 
1 1 1    8  -11    0 o   82.173   5.4798  549.013   71.411  656.061  120.094  490.461   88.819   88.686   8.5979   77.067   7.3131 11.61906 11.28742 
1 1 1    8  -11    1 o   75.563   5.7556  465.508   68.848  463.183  102.095  467.447   93.239   74.324   8.7818   75.008   7.9127 -0.6844788 11.82080 
1 1 1    8  -11    2 o   41.189   6.2194  140.852   39.587  129.388   55.260  152.939   56.738   38.737   9.0986   42.274   8.7047 -3.536999 12.59186 
1 1 1    8  -11    3 o  150.366   13.150  1976.26  312.207   0.0000   0.0000  1976.26  312.207  ?   ?   150.366   13.150 0.000000 13.14973 
1 1 1    8  -11    4 o   22.755   7.4776   41.048   31.393   67.434   44.393   14.655   44.399   28.463   8.8450   20.696   8.4655 7.766855 12.24331 
1 1 1    8  -11    5 o  166.386   8.1676  2291.14  216.760  2216.08  334.084  2345.71  284.858  158.520   13.337  165.807   10.831 -7.287186 17.18076 
1 1 1    8  -11    6 o   69.428   5.7537  394.545   63.142  390.700   91.157  398.091   87.545   68.044   8.5906   68.888   8.1237 -0.8440933 11.82346 
1 1 1    8  -11    7 o   63.460   5.8131  330.599   58.186  297.293   77.672  373.194   87.837   59.211   8.4651   66.447   8.4812 -7.235340 11.98286 
1 1 1    8  -11    8 o  103.259   8.3868  895.394  136.938  857.654  152.034  1057.64  315.223  100.260   9.6254  101.372   20.205 -1.111801 22.38025 
1 1 1    8  -11    9 o   51.435   6.7234  220.989   53.839  243.964   76.298  198.204   75.982   53.047   9.3595   47.302   10.358 5.745422 13.96007 
1 1 1    8  -11   10 o   34.264   8.5746  102.416   46.750  117.958   62.882   83.210   69.902   36.473   10.336   31.930   11.152 4.542643 15.20565 
1 1 1    8  -11   11 o   92.343   10.603  748.615  153.343   0.0000   0.0000  748.615  153.343  ?   ?    92.343   10.603 0.000000 10.60328 
1 1 1    8  -11   12 f   31.217   10.811   81.254   65.622   81.254   65.622   0.0000   0.0000   31.217   10.811  ?   ?  0.000000 10.81090 
1 1 1    8  -11   13 o  119.828   8.4908  1225.61  161.232  1486.06  278.919  1094.91  197.590  125.007   14.243  110.418   11.382 14.58909 18.23235 
1 1 1    8  -11   14 o   69.488   7.5567  409.800   82.404  492.399  123.634  343.773  110.537   74.094   10.777   61.062   11.776 13.03171 15.96328 
1 1 1    8  -11   15 o   23.442   10.084   8.4465   68.077   8.4465   68.077   0.0000   0.0000   23.442   10.084  ?   ?  0.000000 10.08362 
1 1 1    8  -11   16 o  111.020   12.165  1178.77  211.895  1178.77  211.895   0.0000   0.0000  111.020   12.165  ?   ?  0.000000 12.16538 
1 1 1    8  -11   17 o   47.928   10.113  217.326   74.884  197.057   94.546  251.443  122.663   43.564   12.776   47.462   14.695 -3.898369 19.47267 
1 1 1    8  -11   18 o   90.827   8.4193  750.319  120.584  796.358  170.430  704.170  170.632   87.492   12.574   80.421   13.799 7.071434 18.66881 
1 1 1    8  -11   19 o   31.954   13.703  110.723  125.043   0.0000   0.0000  110.723  125.043  ?   ?    31.954   13.703 0.000000 13.70332 
1 1 1    8  -10    0 o  281.769   16.187  6986.84  724.415  6923.01  995.217  7058.77  1056.48  266.909   23.621  266.390   25.162 0.5187378 34.51222 
1 1 1    8  -10    1 o  168.260   8.0561  2314.07  216.208  2508.74  411.310  2239.74  254.153  169.321   15.398  164.364   9.7378 4.957596 18.21877 
1 1 1    8  -10    2 o  174.910   8.2401  2504.28  229.887  2520.12  389.699  2495.83  284.701  170.498   14.466  173.058   10.362 -2.560120 17.79447 
1 1 1    8  -10    3 o   73.487   5.5844  438.478   64.967  436.631   95.697  440.057   88.482   72.523   8.4302   73.041   7.7115 -0.5185547 11.42517 
1 1 1    8  -10    4 o   66.126   7.7911  362.128   80.598   0.0000   0.0000  362.128   80.598  ?   ?    66.126   7.7911 0.000000 7.791146 
1 1 1    8  -10    5 o  105.183   6.9001  904.833  115.122  1010.49  186.477  839.769  146.337  109.258   10.844  100.325   9.2490 8.932312 14.25245 
1 1 1    8  -10    6 o  105.398   6.4783  907.253  108.380  916.999  164.962  899.852  143.761  104.285   10.041  103.971   8.7502 0.3139572 13.31899 
1 1 1    8  -10    7 o   86.161   6.1480  606.798   83.937  597.025  119.318  616.374  118.100   84.305   9.0129   85.794   8.7530 -1.488350 12.56372 
1 1 1    8  -10    8 o  149.818   7.9934  1860.87  190.323  1923.42  313.752  1824.45  239.399  147.295   13.505  146.515   10.310 0.7794800 16.99053 
1 1 1    8  -10    9 o   18.247   7.9859  -7.0241   44.255  -7.6799   44.946   13.788  253.203   18.330   8.0345   41.673   18.624 -23.34268 20.28314 
1 1 1    8  -10   10 o   28.296   8.6364   67.744   42.544   37.599   55.051  112.445   67.037   25.015   9.6845   35.832   10.820 -10.81688 14.52107 
1 1 1    8  -10   11 o   93.516   6.8934  724.591  102.096  746.687  148.121  704.590  140.921   92.969   10.154   90.434   9.9332 2.535522 14.20452 
1 1 1    8  -10   12 o   87.127   10.649  665.637  144.914   0.0000   0.0000  665.637  144.914  ?   ?    87.127   10.649 0.000000 10.64942 
1 1 1    8  -10   13 o  151.233   9.3713  1964.56  224.942  2083.57  346.528  1877.90  295.712  148.093   14.871  143.114   13.100 4.978973 19.81811 
1 1 1    8  -10   14 o   95.956   7.5111  775.478  114.042  843.021  170.115  720.348  153.691   97.070   11.192   89.876   10.947 7.193718 15.65603 
1 1 1    8  -10   15 o   27.816   10.978   48.484   71.869   48.484   71.869   0.0000   0.0000   27.816   10.978  ?   ?  0.000000 10.97812 
1 1 1    8  -10   16 o   68.424   8.0955  403.453   86.641  468.255  123.979  341.598  121.128   71.479   11.246   59.456   13.124 12.02304 17.28309 
1 1 1    8  -10   17 o   22.886   9.6409   18.555   60.028   46.907   76.502 -26.8677   96.831   27.430   11.154   24.441   11.160 2.988922 15.77829 
1 1 1    8  -10   18 o   38.326   14.336  156.247  118.061   0.0000   0.0000  156.247  118.061  ?   ?    38.326   14.336 0.000000 14.33564 
1 1 1    8  -10   19 o   46.273   11.283  222.034   82.527  259.003  108.760  171.856  126.708   47.276   13.657   37.580   14.653 9.695904 20.03024 
1 1 1    8   -9    1 o  139.315   6.7638  1567.98  150.298  1421.84  208.592  1725.79  216.749  131.307   10.036  145.003   9.4227 -13.69655 13.76596 
1 1 1    8   -9    2 o   48.764   7.3871  196.760   55.657  169.661   58.463  458.906  181.834   44.964   8.4623   71.906   16.238 -26.94197 18.31086 
1 1 1    8   -9    3 o   61.774   5.6899  309.833   55.434  315.747   78.975  304.091   77.828   61.787   8.2174   60.604   8.2670 1.182903 11.65622 
1 1 1    8   -9    4 o   73.651   5.4758  439.108   63.867  392.976   86.848  493.436   94.248   69.048   8.0361   77.558   7.7213 -8.510483 11.14438 
1 1 1    8   -9    5 o   45.721   5.9437  171.481   42.320  164.458   58.502  179.191   61.295   44.132   8.6202   46.104   8.6529 -1.972946 12.21397 
1 1 1    8   -9    6 o   87.702   6.3485  625.985   88.206  662.792  131.803  596.130  118.707   89.221   9.4034   84.752   8.9149 4.468681 12.95757 
1 1 1    8   -9    7 o   22.103   7.6377   36.445   32.744   55.239   45.522   16.294   47.135   26.658   9.0103   21.476   8.7464 5.181812 12.55731 
1 1 1    8   -9    8 o   86.386   6.0872  608.590   83.337  598.244  120.011  618.224  115.814   84.539   9.0403   86.167   8.5390 -1.628281 12.43548 
1 1 1    8   -9    9 o   38.789   7.3474  127.234   43.794  132.916   60.433  120.951   63.553   39.098   9.7297   37.283   10.331 1.815002 14.19112 
1 1 1    8   -9   10 o   62.413   9.1045  331.762   87.967  331.762   87.967   0.0000   0.0000   62.413   9.1045  ?   ?  0.000000 9.104503 
1 1 1    8   -9   11 o   57.943   7.1010  280.245   64.254  377.368   99.646  211.121   84.065   66.201   9.7269   48.686   11.075 17.51510 14.74005 
1 1 1    8   -9   12 o   49.629   7.7294  208.801   59.194  221.445   79.233  192.830   89.050   50.118   10.257   46.060   12.000 4.057152 15.78680 
1 1 1    8   -9   13 f  100.503   7.3631  842.845  117.212  800.829  152.247  903.992  183.665   96.138   10.078  100.921   11.622 -4.782288 15.38334 
1 1 1    8   -9   14 o   33.007   11.191   93.001   70.224   93.001   70.224   0.0000   0.0000   33.007   11.191  ?   ?  0.000000 11.19096 
1 1 1    8   -9   15 o   75.654   7.4856  483.056   89.143  559.711  134.428  422.892  119.094   79.172   10.937   68.432   11.306 10.74030 15.73039 
1 1 1    8   -9   16 o   91.120   10.889  741.891  155.125  741.891  155.125   0.0000   0.0000   91.120   10.889  ?   ?  0.000000 10.88914 
1 1 1    8   -9   17 o   64.682   8.1181  362.488   81.909  340.948  106.091  394.277  128.880   60.484   11.416   63.733   13.116 -3.249336 17.38767 
1 1 1    8   -9   18 o   36.691   14.043  129.583  114.817   0.0000   0.0000  129.583  114.817  ?   ?    36.691   14.043 0.000000 14.04313 
1 1 1    8   -9   19 o   75.857   8.7440  522.259  103.860  590.115  147.118  454.841  146.643   76.195   12.542   64.086   14.664 12.10886 19.29540 
1 1 1    8   -9   20 o   43.769   12.446  215.865   91.015  310.056  127.103  116.739  130.390   49.242   14.905   32.926   14.053 16.31518 20.48561 
1 1 1    8   -8    0 o  148.643   6.8242  1778.84  161.794  1560.04  196.883  2233.95  283.945  138.455   8.9633  165.065   10.845 -26.60992 14.06981 
1 1 1    8   -8    1 o   79.833   5.2780  513.352   66.828  430.046   87.539  629.715  103.460   72.608   7.6751   88.062   7.4353 -15.45371 10.68598 
1 1 1    8   -8    2 o   99.658   5.6446  799.848   89.356  691.814  117.100  950.438  138.253   92.179   8.0451  108.144   8.0733 -15.96456 11.39747 
1 1 1    8   -8    3 o  123.414   8.2107  1237.90  160.704  1234.05  206.561  1243.80  255.790  122.434   10.684  121.864   13.380 0.5707092 17.12237 
1 1 1    8   -8    4 o   64.553   6.0363  338.073   61.431  459.150  105.888  276.649   75.420   74.628   9.0830   57.836   8.4230 16.79191 12.38740 
1 1 1    8   -8    5 o  149.994   7.1490  1818.54  171.035  1642.96  232.194  2026.81  252.889  141.181   10.384  156.990   10.154 -15.80833 14.52327 
1 1 1    8   -8    6 o   66.254   5.6087  355.824   58.714  322.494   81.800  391.245   84.326   62.400   8.4349   69.000   7.7990 -6.599991 11.48787 
1 1 1    8   -8    7 o   43.557   6.6239  156.888   44.569  133.485   58.787  188.521   68.347   39.550   9.4484   47.136   9.4202 -7.585625 13.34208 
1 1 1    8   -8    8 o   78.575   6.2257  502.831   77.387  492.074  105.731  515.243  113.574   76.948   8.7714   78.593   9.2361 -1.644768 12.73750 
1 1 1    8   -8    9 o   88.474   6.5672  639.736   92.014  693.602  139.416  598.163  122.479   90.859   9.7738   84.546   9.2325 6.313133 13.44493 
1 1 1    8   -8   10 o  148.497   8.8950  1836.70  209.714  1948.62  323.938  1755.95  275.158  148.646   13.821  142.545   12.220 6.100754 18.44882 
1 1 1    8   -8   11 o  102.122   7.1907  860.767  116.379  916.999  174.139  815.381  156.447  103.361   10.719   97.752   10.184 5.608574 14.78482 
1 1 1    8   -8   12 o  108.072   7.4525  968.871  127.679  1086.09  204.034  893.423  163.691  111.475   11.647  102.073   10.190 9.402107 15.47569 
1 1 1    8   -8   13 o  128.828   12.453  1474.68  252.694   0.0000   0.0000  1474.68  252.694  ?   ?   128.828   12.453 0.000000 12.45282 
1 1 1    8   -8   14 o   66.516   7.7325  373.263   80.507  544.834  134.165  276.725  100.639   78.525   11.015   55.193   11.790 23.33167 16.13474 
1 1 1    8   -8   15 o   17.794   8.1078 -26.6280   50.764   0.1158   65.788 -65.9865   79.809   22.648   9.8267   20.617   9.6596 2.031219 13.77939 
1 1 1    8   -8   16 o   92.031   7.7136  714.772  112.184  845.460  179.077  630.355  143.925   96.729   11.855   84.084   10.995 12.64536 16.16865 
1 1 1    8   -8   17 o   28.242   12.016   25.730   94.773   0.0000   0.0000   25.730   94.773  ?   ?    28.242   12.016 0.000000 12.01570 
1 1 1    8   -8   18 o   40.892   10.836  158.121   71.812  200.715   95.522  102.756  108.905   44.963   12.739   34.750   13.574 10.21223 18.61563 
1 1 1    8   -8   19 o   59.485   14.988  388.424  142.145   0.0000   0.0000  388.424  142.145  ?   ?    59.485   14.988 0.000000 14.98799 
1 1 1    8   -8   20 f   57.168   10.327  320.435   90.699  317.373  117.585  324.933  142.514   52.793   13.807   50.192   15.885 2.601883 21.04691 
1 1 1    8   -7    0 o  263.020   13.943  5699.17  582.846  5345.09  705.128  6462.89  1035.59  252.299   17.633  271.778   24.141 -19.47830 29.89486 
1 1 1    8   -7    1 o  191.806   8.5361  2967.57  261.148  2804.65  392.772  3096.65  349.621  184.485   13.440  194.800   11.301 -10.31456 17.55996 
1 1 1    8   -7    2 o  124.379   6.3095  1244.81  124.763  1147.87  181.038  1332.48  172.178  118.710   9.6447  128.251   8.4645 -9.540413 12.83225 
1 1 1    8   -7    3 o  134.275   6.9738  1453.50  148.846  1754.33  308.934  1362.56  169.861  145.545   13.460  129.714   8.2529 15.83115 15.78878 
1 1 1    8   -7    4 o  206.130   11.503  3479.89  376.687  3570.44  548.250  3398.91  518.432  205.773   16.852  201.087   16.304 4.686020 23.44807 
1 1 1    8   -7    5 o   47.876   6.3445  187.411   47.255  167.710   63.697  211.527   70.474   44.683   9.2423   50.343   9.1120 -5.660217 12.97875 
1 1 1    8   -7    6 o  158.551   9.0849  2049.33  228.792  2058.37  325.277  2040.48  321.872  157.089   13.102  156.444   13.017 0.6442566 18.46883 
1 1 1    8   -7    7 o  116.296   10.659  1120.23  195.523   0.0000   0.0000  1120.23  195.523  ?   ?   116.296   10.659 0.000000 10.65919 
1 1 1    8   -7    8 o  101.823   6.8983  843.145  111.374  935.696  177.048  782.538  143.273  105.945   10.620   97.292   9.3476 8.653023 14.14794 
1 1 1    8   -7    9 o   99.885   6.8697  813.477  108.781  892.610  169.803  758.394  141.670  103.218   10.458   95.510   9.4223 7.708496 14.07674 
1 1 1    8   -7   10 o  129.414   7.9994  1378.63  164.314  1635.64  293.125  1260.87  198.419  137.166   13.576  122.527   10.247 14.63893 17.00914 
1 1 1    8   -7   11 o  120.199   11.194  1235.67  212.135  1235.67  212.135   0.0000   0.0000  120.199   11.194  ?   ?  0.000000 11.19360 
1 1 1    8   -7   12 o  101.296   7.3258  848.219  117.564  1098.29  216.347  743.435  140.046  111.942   12.321   93.677   9.5044 18.26527 15.56076 
1 1 1    8   -7   13 o   95.766   10.270  788.147  154.430  788.147  154.430   0.0000   0.0000   95.766   10.270  ?   ?  0.000000 10.27039 
1 1 1    8   -7   14 o   90.003   7.3393  674.434  104.443  811.885  171.367  593.204  131.739   96.107   11.401   82.786   10.192 13.32046 15.29283 
1 1 1    8   -7   15 o   78.300   7.3308  513.284   90.489  594.830  138.724  452.890  119.385   82.160   10.851   71.598   10.789 10.56152 15.30199 
1 1 1    8   -7   16 f   34.667   12.645   98.772   90.862   0.0000   0.0000   98.772   90.862  ?   ?    34.667   12.645 0.000000 12.64509 
1 1 1    8   -7   17 o   44.808   12.643  188.928   94.289  188.928   94.289   0.0000   0.0000   44.808   12.643  ?   ?  0.000000 12.64278 
1 1 1    8   -7   18 o   22.671   9.6265   12.613   60.616  -8.7798   78.301   44.606   95.756   23.521   10.444   29.498   12.284 -5.977266 16.12364 
1 1 1    8   -7   19 o   32.735   13.324   82.107  109.304   0.0000   0.0000   82.107  109.304  ?   ?    32.735   13.324 0.000000 13.32405 
1 1 1    8   -7   20 o  101.680   9.0763  945.953  145.654  1426.71  293.226  788.472  167.823  108.405   17.559   88.466   12.220 19.93940 21.39248 
1 1 1    8   -6    0 o  327.829   13.591  8772.15  710.676  7932.69  923.174  9993.31  1113.45  307.985   18.884  344.528   20.352 -36.54337 27.76347 
1 1 1    8   -6    1 o  193.024   15.248  3076.99  465.628   0.0000   0.0000  3076.99  465.628  ?   ?   193.024   15.248 0.000000 15.24798 
1 1 1    8   -6    2 o   43.587   5.6914  154.710   38.624  145.435   54.922  163.785   54.327   41.760   8.5338   44.478   7.9495 -2.718098 11.66273 
1 1 1    8   -6    3 o   56.731   5.8139  260.540   51.866  256.971   71.728  264.450   75.085   55.909   8.2951   56.679   8.5734 -0.7700729 11.92941 
1 1 1    8   -6    4 o  306.922   16.400  7833.54  799.943  8186.33  1233.45  7577.43  1050.93  305.068   25.585  296.704   22.371 8.364288 33.98630 
1 1 1    8   -6    5 o  291.909   23.343  7432.73  1077.75  7432.73  1077.75   0.0000   0.0000  291.909   23.343  ?   ?  0.000000 23.34286 
1 1 1    8   -6    6 o  200.728   10.903  3292.60  347.758  3880.17  647.324  3054.22  412.310  212.719   19.288  192.050   13.547 20.66875 23.57033 
1 1 1    8   -6    7 o   71.647   6.2410  415.904   70.609  491.261  112.414  366.799   90.744   77.234   9.3131   66.728   8.7358 10.50653 12.76901 
1 1 1    8   -6    8 o   29.412   8.3749   72.046   41.180   85.440   58.419   58.816   58.058   32.395   10.160   28.611   10.149 3.784216 14.36036 
1 1 1    8   -6    9 o   33.851   8.2593   97.019   44.199  145.191   64.147   53.475   60.988   41.232   9.8826   28.155   10.346 13.07663 14.30761 
1 1 1    8   -6   10 o   49.956   6.9665  206.406   53.999  272.254   81.785  155.516   71.899   56.808   9.3515   42.438   10.641 14.37031 14.16651 
1 1 1    8   -6   11 o  231.172   12.714  4590.64  466.983  6237.70  1088.57  4219.17  516.969  236.275   29.530  218.698   14.909 17.57646 33.08005 
1 1 1    8   -6   12 o   80.937   9.6662  555.158  122.319  555.158  122.319   0.0000   0.0000   80.937   9.6662  ?   ?  0.000000 9.666214 
1 1 1    8   -6   13 o   60.516   7.1359  304.820   67.555  322.982   95.626  286.725   95.449   61.082   10.173   57.171   10.864 3.910801 14.88364 
1 1 1    8   -6   14 o   54.089   8.1106  247.996   67.816  268.677   97.067  228.274   94.787   54.883   11.458   50.279   11.988 4.603859 16.58345 
1 1 1    8   -6   15 o   47.249   12.311  204.861   93.709   0.0000   0.0000  204.861   93.709  ?   ?    47.249   12.311 0.000000 12.31054 
1 1 1    8   -6   16 o   55.047   8.3136  259.735   70.720  296.155  101.174  224.941   98.890   57.198   11.489   49.175   12.562 8.023304 17.02346 
1 1 1    8   -6   17 o  129.776   12.965  1540.53  264.786  1540.53  264.786   0.0000   0.0000  129.776   12.965  ?   ?  0.000000 12.96539 
1 1 1    8   -6   18 o   25.583   10.255   36.337   63.670   12.032   85.397   66.759   95.541   26.132   11.267   31.594   12.598 -5.461887 16.90113 
1 1 1    8   -6   19 o   44.843   14.779  212.015  122.601   0.0000   0.0000  212.015  122.601  ?   ?    44.843   14.779 0.000000 14.77934 
1 1 1    8   -6   20 o   48.807   11.293  233.518   86.171  316.966  122.715  152.345  121.030   54.327   14.055   38.174   14.464 16.15283 20.16795 
1 1 1    8   -6   21 o   26.390   11.239   43.751   83.057   6.7238  112.124   88.773  123.639   26.312   12.012   31.592   13.589 -5.279551 18.13738 
1 1 1    8   -5    0 o  172.557   7.7099  2389.83  212.202  2633.93  420.911  2306.65  245.712  179.046   14.873  169.070   9.1456 9.975998 17.46024 
1 1 1    8   -5    1 o  101.625   5.8418  829.391   94.294  951.142  177.265  781.347  111.355  108.092   10.410   98.455   7.1395 9.637108 12.62334 
1 1 1    8   -5    2 o  171.492   9.4921  2376.04  258.630  2622.55  430.892  2237.22  323.354  178.424   15.288  165.656   12.326 12.76892 19.63842 
1 1 1    8   -5    3 o  210.610   11.333  3600.39  379.296  3968.78  637.071  3398.10  472.086  218.083   18.489  203.400   14.649 14.68385 23.58897 
1 1 1    8   -5    4 o  229.220   12.175  4280.21  443.533  4976.83  815.396  3987.48  528.571  242.156   21.329  219.950   15.159 22.20549 26.16693 
1 1 1    8   -5    5 f  294.692   23.250  7483.94  1083.99  7483.94  1083.99   0.0000   0.0000  294.692   23.250  ?   ?  0.000000 23.25042 
1 1 1    8   -5    6 o  200.652   10.785  3278.41  343.899  4124.06  706.693  3016.01  393.654  219.568   20.413  191.553   12.961 28.01547 24.17945 
1 1 1    8   -5    7 o  139.292   8.1944  1571.41  181.256  1993.33  358.688  1426.71  210.048  154.464   14.738  132.189   10.037 22.27464 17.83084 
1 1 1    8   -5    8 o  146.680   12.444  1786.03  288.387   0.0000   0.0000  1786.03  288.387  ?   ?   146.680   12.444 0.000000 12.44387 
1 1 1    8   -5    9 f   49.161   7.0314  199.160   53.565  271.523   83.964  149.500   69.557   56.908   9.5912   41.865   10.449 15.04300 14.18383 
1 1 1    8   -5   10 o  132.555   8.0800  1437.27  170.018  1996.59  370.930  1288.51  191.296  151.514   15.570  124.797   9.6862 26.71687 18.33721 
1 1 1    8   -5   11 o  134.867   8.3077  1497.10  177.843  1842.13  331.456  1357.61  210.747  145.270   14.499  127.246   10.477 18.02327 17.88770 
1 1 1    8   -5   12 o   86.393   7.1192  613.948   97.228  913.747  192.319  511.015  112.690  102.937   11.935   77.944   9.2446 24.99313 15.09648 
1 1 1    8   -5   13 o   70.005   7.1474  405.956   78.687  564.588  135.151  324.608   96.782   80.968   10.729   61.306   10.260 19.66156 14.84541 
1 1 1    8   -5   14 o   84.723   10.518  619.137  139.074   0.0000   0.0000  619.137  139.074  ?   ?    84.723   10.518 0.000000 10.51779 
1 1 1    8   -5   15 o   89.107   7.5483  662.269  106.274  979.595  209.495  552.313  123.319  104.522   12.836   80.092   9.8616 24.43042 16.18669 
1 1 1    8   -5   16 o   76.371   7.4575  488.869   89.683  615.234  146.114  412.487  113.599   83.342   11.282   68.338   10.779 15.00405 15.60340 
1 1 1    8   -5   17 o   87.151   11.156  673.766  151.514  673.766  151.514   0.0000   0.0000   87.151   11.156  ?   ?  0.000000 11.15569 
1 1 1    8   -5   18 o   45.833   10.132  188.792   72.103  208.682  101.192  168.279  102.765   46.831   13.057   42.219   13.503 4.612404 18.78307 
1 1 1    8   -5   19 o   24.609   10.302   23.997   67.852   6.1580   90.937   46.403  101.912   26.020   11.416   29.979   12.592 -3.958771 16.99651 
1 1 1    8   -5   20 o   94.201   8.8756  792.168  131.786  1031.62  222.878  663.442  163.414   99.621   14.448   81.520   13.005 18.10022 19.43890 
1 1 1    8   -5   21 o   36.259   12.511  142.643   87.843  178.278  118.404   99.016  131.008   38.706   14.380   32.814   14.048 5.891491 20.10316 
1 1 1    8   -4    0 o  186.871   10.139  2819.71  301.074  3168.03  518.839  2642.87  369.681  196.100   16.748  180.194   12.949 15.90640 21.17022 
1 1 1    8   -4    1 o  231.704   12.038  4351.57  443.350  5602.80  957.651  4010.24  500.181  257.447   23.583  221.697   14.220 35.74977 27.53869 
1 1 1    8   -4    2 o  137.953   11.540  1547.84  251.594   0.0000   0.0000  1547.84  251.594  ?   ?   137.953   11.540 0.000000 11.54010 
1 1 1    8   -4    3 o  131.363   7.7833  1389.64  162.354  1446.22  243.895  1344.61  217.561  133.254   11.591  128.655   10.699 4.598862 15.77374 
1 1 1    8   -4    4 o  186.167   10.100  2803.39  298.796  3428.99  585.136  2582.72  347.521  202.880   18.278  178.055   12.312 24.82463 22.03843 
1 1 1    8   -4    5 o   87.188   6.4322  612.600   88.820  796.277  162.204  533.940  106.148   98.730   10.459   81.063   8.3280 17.66753 13.36992 
1 1 1    8   -4    6 o  121.721   7.5143  1195.32  145.176  1593.37  297.262  1070.65  166.365  138.960   13.585  114.843   9.1583 24.11680 16.38411 
1 1 1    8   -4    7 o   49.206   6.7042  197.995   51.248  257.703   79.397  155.353   67.098   55.752   9.2528   42.954   9.9833 12.79812 13.61182 
1 1 1    8   -4    8 o  219.649   17.616  4098.85  611.977   0.0000   0.0000  4098.85  611.977  ?   ?   219.649   17.616 0.000000 17.61605 
1 1 1    8   -4    9 o   38.854   7.8862  126.493   47.204  137.794   65.953  114.625   67.591   40.291   10.241   37.003   10.789 3.287224 14.87506 
1 1 1    8   -4   10 o   78.699   6.5170  503.655   81.070  556.378  123.188  463.377  107.674   81.861   9.6180   74.737   9.2285 7.123993 13.32929 
1 1 1    8   -4   11 o  207.527   17.621  3854.16  577.751  3854.16  577.751   0.0000   0.0000  207.527   17.621  ?   ?  0.000000 17.62074 
1 1 1    8   -4   12 o  100.149   7.2351  823.088  114.796  1075.52  213.201  720.023  136.230  111.872   12.143   92.765   9.3339 19.10775 15.31589 
1 1 1    8   -4   13 o   98.657   7.3260  802.584  114.459  1065.77  214.570  697.911  135.319  110.626   12.372   90.965   9.4651 19.66123 15.57753 
1 1 1    8   -4   14 o   82.272   10.343  581.335  132.729   0.0000   0.0000  581.335  132.729  ?   ?    82.272   10.343 0.000000 10.34319 
1 1 1    8   -4   15 o   43.201   9.1301  162.173   60.943  193.399   86.541  131.453   85.836   46.342   11.705   38.649   12.338 7.693569 17.00698 
1 1 1    8   -4   16 f   52.529   8.3431  235.990   67.566  215.105   90.221  262.662  101.957   48.659   11.756   53.656   12.191 -4.997593 16.93562 
1 1 1    8   -4   17 o   24.166   9.9025   23.943   60.888   59.751   83.596 -16.5190   88.861   30.356   11.883   24.917   11.092 5.439392 16.25536 
1 1 1    8   -4   18 o   68.514   8.5947  402.748   91.857  598.163  154.088  295.017  114.410   80.975   12.319   55.992   13.052 24.98303 17.94704 
1 1 1    8   -4   19 o   49.360   10.459  223.960   79.783  263.149  110.155  180.717  115.712   51.644   13.294   42.560   14.366 9.084114 19.57282 
1 1 1    8   -4   20 o   94.317   8.7888  788.961  130.693  958.459  210.643  682.871  166.648   97.127   14.001   83.069   13.004 14.05788 19.10875 
1 1 1    8   -4   21 o   41.616   12.711  188.727   92.128  298.106  130.825   81.123  129.759   49.591   15.147   31.996   13.842 17.59467 20.51873 
1 1 1    8   -3    0 o   88.936   6.1673  635.836   86.945  812.942  160.402  562.149  103.464  100.020   10.197   83.374   7.8734 16.64591 12.88287 
1 1 1    8   -3    1 o  303.561   15.267  7513.67  736.840 10194.29  1756.11  6940.90  811.752  341.104   32.677  290.687   17.591 50.41730 37.11114 
1 1 1    8   -3    2 o   90.720   8.9231  667.263  127.448   0.0000   0.0000  667.263  127.448  ?   ?    90.720   8.9231 0.000000 8.923123 
1 1 1    8   -3    3 o  281.518   14.498  6461.71  648.778  8041.62  1343.92  5981.63  740.820  305.548   27.883  269.571   17.321 35.97702 32.82495 
1 1 1    8   -3    4 o  132.560   7.8489  1415.07  165.215  1759.21  316.414  1286.07  193.720  146.521   13.698  126.019   9.7125 20.50233 16.79188 
1 1 1    8   -3    5 o   84.029   6.3754  568.881   84.812  772.376  159.093  488.090  100.244   97.290   10.414   77.512   8.2342 19.77768 13.27603 
1 1 1    8   -3    6 o  109.513   7.0910  966.526  123.197  1117.80  207.751  884.481  153.001  116.932   11.279  104.341   9.2906 12.59082 14.61258 
1 1 1    8   -3    7 f  221.998   11.731  4020.52  413.909  5189.01  891.800  3699.70  467.288  244.793   23.114  211.973   13.898 32.81996 26.97038 
1 1 1    8   -3    8 o   58.738   9.5200  286.318   86.138   0.0000   0.0000  286.318   86.138  ?   ?    58.738   9.5200 0.000000 9.519997 
1 1 1    8   -3    9 o   92.524   6.7639  693.254   99.128  845.460  171.054  616.291  121.635  101.137   10.769   86.708   8.9223 14.42863 13.98526 
1 1 1    8   -3   10 o   77.150   9.2826  492.724  111.935  492.724  111.935   0.0000   0.0000   77.150   9.2826  ?   ?  0.000000 9.282605 
1 1 1    8   -3   11 o  158.549   9.1693  2070.72  230.891  2629.05  464.648  1887.65  266.066  172.230   17.142  150.193   11.187 22.03743 20.46909 
1 1 1    8   -3   12 o   86.745   7.0458  616.837   96.643  735.631  155.342  541.826  123.439   93.259   10.633   80.222   9.8542 13.03652 14.49731 
1 1 1    8   -3   13 o   60.836   11.053  321.600  103.305   0.0000   0.0000  321.600  103.305  ?   ?    60.836   11.053 0.000000 11.05340 
1 1 1    8   -3   14 o   77.129   10.343  510.772  124.034   0.0000   0.0000  510.772  124.034  ?   ?    77.129   10.343 0.000000 10.34273 
1 1 1    8   -3   15 o   21.372   9.1230   3.7765   54.963   53.126   74.665 -54.5972   81.206   29.105   11.276   21.678   10.015 7.426962 15.08145 
1 1 1    8   -3   16 f   30.414   10.324   75.858   59.766  141.045   84.878   11.755   84.169   39.665   12.215   26.405   11.281 13.26015 16.62694 
1 1 1    8   -3   17 o   30.255   10.713   72.845   64.662   96.496   88.286   45.476   94.972   34.498   12.483   30.250   12.378 4.248077 17.57947 
1 1 1    8   -3   18 o   98.668   8.5332  827.733  132.972  1460.86  306.004  680.351  147.640  122.635   16.027   87.815   10.766 34.81996 19.30766 
1 1 1    8   -3   19 o   36.401   11.608  122.695   75.987  124.136   98.347  120.559  119.695   36.887   13.196   37.244   14.318 -0.3573456 19.47167 
1 1 1    8   -3   20 o   71.491   9.7483  463.874  108.262  591.334  160.294  356.963  146.805   76.810   13.581   57.032   15.660 19.77813 20.72856 
1 1 1    8   -3   21 o   23.603   10.564   0.9085   81.805   23.185  107.436 -29.8268  126.195   27.400   12.197   26.307   12.267 1.092724 17.29830 
1 1 1    8   -2    0 o  492.232   25.557 20358.88  1999.60 24111.86  3876.68 18998.46  2334.04  503.572   48.881  469.501   31.348 34.07040 58.06907 
1 1 1    8   -2    1 o  225.273   11.946  4104.33  427.706  4640.27  750.793  3846.84  520.405  236.673   20.078  217.158   15.119 19.51445 25.13373 
1 1 1    8   -2    2 o  193.448   15.163  3059.10  464.113   0.0000   0.0000  3059.10  464.113  ?   ?   193.448   15.163 0.000000 15.16300 
1 1 1    8   -2    3 o   92.339   6.3957  685.692   93.617  664.661  126.222  711.406  139.572   90.554   8.8521   93.607   9.4788 -3.052811 12.96947 
1 1 1    8   -2    4 o  122.535   7.4872  1208.32  145.632  1288.51  224.780  1150.31  191.184  125.847   11.319  119.089   10.162 6.758018 15.21172 
1 1 1    8   -2    5 o  163.798   9.1797  2165.45  238.865  2529.06  430.677  2003.90  287.064  175.198   15.574  157.001   11.544 18.19675 19.38633 
1 1 1    8   -2    6 o  127.245   7.7346  1305.26  156.235  1564.10  281.590  1190.15  187.790  138.090   12.935  121.077   9.8083 17.01249 16.23347 
1 1 1    8   -2    7 o  234.737   12.490  4502.29  465.944  5306.88  875.375  4184.21  550.390  248.638   22.310  224.849   15.440 23.78880 27.13204 
1 1 1    8   -2    8 o   64.521   9.5348  343.956   95.169   0.0000   0.0000  343.956   95.169  ?   ?    64.521   9.5348 0.000000 9.534758 
1 1 1    8   -2    9 o   62.197   9.1184  320.218   87.773  320.218   87.773   0.0000   0.0000   62.197   9.1184  ?   ?  0.000000 9.118408 
1 1 1    8   -2   10 o  161.642   9.2747  2139.14  238.122  2654.26  464.906  1955.94  277.250  175.155   16.849  153.528   11.403 21.62697 20.34492 
1 1 1    8   -2   11 o   40.810   8.1579  140.400   51.246  176.734   70.131   98.772   75.066   45.482   9.9445   35.005   11.566 10.47690 15.25334 
1 1 1    8   -2   12 o   44.919   8.4778  170.788   58.514  176.083   79.070  164.377   87.001   44.980   11.091   43.387   12.110 1.593468 16.42156 
1 1 1    8   -2   13 o   57.929   7.6927  279.893   69.322  317.942   97.425  240.875   98.659   60.786   10.424   52.143   12.097 8.643227 15.96813 
1 1 1    8   -2   14 o   44.015   12.492  173.157   91.772   0.0000   0.0000  173.157   91.772  ?   ?    44.015   12.492 0.000000 12.49179 
1 1 1    8   -2   15 o   67.113   7.8914  377.474   82.862  458.174  123.352  311.113  111.857   72.494   11.014   58.876   12.307 13.61774 16.51637 
1 1 1    8   -2   16 o   34.855   10.345  106.290   61.673   96.740   80.150  120.153   96.564   34.248   11.943   37.610   13.109 -3.361885 17.73361 
1 1 1    8   -2   17 o   96.055   11.227  811.966  168.760  811.966  168.760   0.0000   0.0000   96.055   11.227  ?   ?  0.000000 11.22674 
1 1 1    8   -2   18 o   43.175   10.996  168.938   75.933  184.538   99.935  147.630  116.798   44.421   13.165   40.628   14.397 3.792561 19.50870 
1 1 1    8   -2   19 o   44.155   11.610  183.904   82.849  189.172  108.110  176.408  128.960   43.797   13.833   42.349   15.115 1.447273 20.48916 
1 1 1    8   -2   20 o   26.138   11.134   25.167   81.554   87.960  103.773 -76.2540  131.884   33.069   13.147   26.088   12.284 6.980833 17.99303 
1 1 1    8   -2   21 o   83.981   9.9893  668.357  131.183  1104.79  254.261  510.040  153.139   94.624   17.491   67.413   14.660 27.21066 22.82184 
1 1 1    8   -1    0 o  120.892   7.3990  1174.69  141.985  1073.90  167.614  1430.78  267.170  115.316   9.1891  132.536   12.797 -17.21900 15.75484 
1 1 1    8   -1    1 o   86.309   6.3452  599.124   86.739  553.044  107.192  686.530  147.632   82.655   8.2406   91.854   10.252 -9.199364 13.15298 
1 1 1    8   -1    2 o  392.806   30.616 13291.60  1903.03   0.0000   0.0000 13291.60  1903.03  ?   ?   392.806   30.616 0.000000 30.61561 
1 1 1    8   -1    3 o  269.712   14.109  5915.89  604.873  5544.27  728.364  6741.73  1085.78  259.643   17.693  282.775   24.310 -23.13153 30.06659 
1 1 1    8   -1    4 o   83.413   6.4024  560.246   84.531  526.380  107.514  615.072  136.797   80.533   8.4982   86.848   10.062 -6.314232 13.17037 
1 1 1    8   -1    5 o  137.599   8.1472  1525.56  178.014  1460.86  230.986  1620.19  279.355  134.095   10.894  140.854   12.566 -6.758926 16.63080 
1 1 1    8   -1    6 o  230.177   12.414  4313.81  454.077  4489.07  690.318  4180.15  602.855  231.788   18.835  224.598   16.953 7.190506 25.34098 
1 1 1    8   -1    7 o   78.497   6.5850  497.755   81.685  551.175  120.029  451.671  111.483   82.134   9.3275   74.184   9.6502 7.950249 13.42124 
1 1 1    8   -1    8 o  254.228   20.247  5529.63  814.223   0.0000   0.0000  5529.63  814.223  ?   ?   254.228   20.247 0.000000 20.24739 
1 1 1    8   -1    9 o   49.289   7.6073  200.518   57.882  210.715   75.970  186.408   89.366   50.063   9.8647   46.768   11.939 3.295174 15.48731 
1 1 1    8   -1   10 o  171.860   9.8612  2424.84  269.185  2546.95  411.029  2333.14  356.202  172.943   15.051  166.493   13.530 6.449524 20.23832 
1 1 1    8   -1   11 o  118.299   7.7947  1143.75  146.254  1323.47  243.396  1042.19  182.970  125.101   12.360  111.862   10.373 13.23917 16.13552 
1 1 1    8   -1   12 o   32.189   12.288   66.092   87.760   0.0000   0.0000   66.092   87.760  ?   ?    32.189   12.288 0.000000 12.28752 
1 1 1    8   -1   13 o  116.323   7.9121  1117.18  145.927  1133.24  205.115  1100.72  207.651  115.164   11.312  113.253   11.662 1.910240 16.24726 
1 1 1    8   -1   14 o   81.648   11.575  579.465  146.516   0.0000   0.0000  579.465  146.516  ?   ?    81.648   11.575 0.000000 11.57459 
1 1 1    8   -1   15 o   69.104   8.2030  401.261   88.650  436.225  120.580  360.133  130.778   70.713   11.053   62.871   13.448 7.841885 17.40710 
1 1 1    8   -1   16 o   36.783   10.683  119.314   66.388  113.893   82.888  129.014  110.878   36.411   12.159   39.138   14.010 -2.726391 18.55068 
1 1 1    8   -1   17 o  149.821   14.394  2067.31  339.731  2067.31  339.731   0.0000   0.0000  149.821   14.394  ?   ?  0.000000 14.39379 
1 1 1    8   -1   18 o   76.477   8.9900  502.062  107.570  569.385  148.286  427.282  156.283   79.370   12.096   66.397   15.098 12.97367 19.34588 
1 1 1    8   -1   19 f   32.012   14.082   24.047  139.181   0.0000   0.0000   24.047  139.181  ?   ?    32.012   14.082 0.000000 14.08218 
1 1 1    8   -1   20 o   27.297   11.498   34.787   85.368   36.469  105.547   31.607  145.168   29.284   12.575   32.056   14.228 -2.772484 18.98837 
1 1 1    8   -1   21 o   40.799   12.679  178.740   91.223  244.045  131.709  118.527  126.469   44.801   15.325   34.635   14.241 10.16621 20.92080 
1 1 1    8    0    0 o  326.331   16.679  8689.29  865.225  8067.64  993.484 10641.41  1760.52  312.858   20.014  351.253   31.767 -38.39511 37.54613 
1 1 1    8    0    1 o  273.468   21.011  6197.06  909.461   0.0000   0.0000  6197.06  909.461  ?   ?   273.468   21.011 0.000000 21.01087 
1 1 1    8    0    2 o  184.669   9.9361  2748.87  291.594  2516.87  324.508  3721.65  664.486  176.335   11.603  211.861   19.897 -35.52570 23.03273 
1 1 1    8    0    3 o  343.680   16.906  9650.39  926.728  8934.23  1000.93 13950.08  2452.57  329.069   19.153  391.259   39.856 -62.19025 44.21938 
1 1 1    8    0    4 o   74.810   6.5890  451.565   77.820  397.203   90.251  609.138  153.654   69.874   8.2574   86.140   11.468 -16.26574 14.13178 
1 1 1    8    0    5 o  101.034   9.6455  829.201  153.551  829.201  153.551   0.0000   0.0000  101.034   9.6455  ?   ?  0.000000 9.645511 
1 1 1    8    0    6 o  148.338   8.6308  1776.19  203.323  1627.51  236.149  2202.26  399.757  141.549   10.535  163.175   15.547 -21.62613 18.78058 
1 1 1    8    0    7 o   69.938   6.8914  396.393   75.877  391.106   95.398  405.496  125.186   69.107   8.8586   69.761   11.662 -0.6537857 14.64526 
1 1 1    8    0    8 o  171.237   13.979  2429.88  378.462  2429.88  378.462   0.0000   0.0000  171.237   13.979  ?   ?  0.000000 13.97856 
1 1 1    8    0    9 o  148.301   8.8016  1789.37  207.264  1676.29  255.146  2008.78  355.397  142.604   11.310  154.591   14.586 -11.98636 18.45705 
1 1 1    8    0   10 o   62.896   7.1625  323.935   70.573  315.259   87.153  340.460  120.278   61.536   9.1586   63.017   12.408 -1.481850 15.42194 
1 1 1    8    0   12 o   77.541   7.4049  494.836   90.470  461.914  110.269  562.637  158.243   74.142   9.5462   80.469   12.754 -6.327065 15.93126 
1 1 1    8    0   13 o  107.736   7.8553  958.613  134.057  956.833  178.809  960.898  202.578  106.103   10.712  105.335   12.288 0.7683411 16.30201 
1 1 1    8    0   14 o   44.430   10.289  172.568   71.480  199.902   88.432  121.047  121.409   47.420   11.751   39.432   14.579 7.988125 18.72554 
1 1 1    8    0   15 o  128.155   8.7934  1377.14  178.660  1414.52  251.272  1338.92  254.076  126.732   12.597  122.736   13.185 3.996750 18.23589 
1 1 1    8    0   16 o   52.601   9.8384  241.273   79.510  199.008   93.584  350.947  150.753   46.740   12.363   60.477   15.544 -13.73611 19.86046 
1 1 1    8    0   17 o   97.353   11.559  834.891  175.976  834.891  175.976   0.0000   0.0000   97.353   11.559  ?   ?  0.000000 11.55863 
1 1 1    8    0   18 o   36.009   12.303  113.093   84.879  107.146  100.203  128.201  159.704   36.034   13.259   40.649   16.261 -4.614376 20.98096 
1 1 1    8    0   19 o   32.250   14.517   1.3479  156.899   0.0000   0.0000   1.3479  156.899  ?   ?    32.250   14.517 0.000000 14.51718 
1 1 1    8    0   20 o   36.564   13.094  129.659   96.853  196.082  122.094   16.917  159.067   42.874   14.752   32.105   14.519 10.76921 20.69838 
1 1 1    8    1    0 o  179.322   10.069  2592.04  286.841  2590.85  401.406  2593.28  410.039  178.345   14.229  178.348   14.541 -0.2838135E-02 20.34474 
1 1 1    8    1    1 o  100.185   7.2964  807.993  115.793  811.072  155.521  804.162  173.456   99.992   9.8804   99.335   11.140 0.6573029 14.88999 
1 1 1    8    1    2 o  252.532   13.206  5172.10  530.101  4799.61  615.761  6238.52  1041.88  242.286   16.024  272.281   24.244 -29.99445 29.06084 
1 1 1    8    1    3 o  211.015   11.016  3598.38  369.469  3302.98  400.420  5290.63  958.392  201.758   12.504  250.153   24.328 -48.39536 27.35314 
1 1 1    8    1    4 o   29.457   9.6377   67.081   52.171   64.962   58.721   75.018  113.664   29.754   10.231   36.515   13.973 -6.760469 17.31834 
1 1 1    8    1    5 o   36.545   9.5080  111.518   55.951   93.814   62.555  182.343  125.115   34.098   10.484   47.422   14.867 -13.32415 18.19195 
1 1 1    8    1    6 o  139.715   8.3734  1575.82  185.738  1425.90  206.543  2209.58  424.658  132.565   9.8383  162.935   16.571 -30.36972 19.27136 
1 1 1    8    1    8 o   87.196   7.2435  616.193   99.830  552.719  115.783  800.097  197.080   82.187   8.9784   97.924   12.934 -15.73767 15.74518 
1 1 1    8    1    9 o  107.534   7.6106  939.110  129.692  850.337  149.975  1202.34  258.255  101.829   9.3379  119.476   13.806 -17.64748 16.66751 
1 1 1    8    1   10 o   65.953   7.6885  357.437   79.363  324.852   92.905  445.411  152.653   62.301   9.6622   71.691   13.851 -9.389912 16.88813 
1 1 1    8    1   11 o   29.085   10.545   59.646   63.046   59.646   63.046   0.0000   0.0000   29.085   10.545  ?   ?  0.000000 10.54472 
1 1 1    8    1   12 o   22.459   9.4129   9.8106   56.749   15.568   62.441 -17.5189  136.043   23.974   9.9461   31.469   13.880 -7.495258 17.07543 
1 1 1    8    1   13 o   44.910   15.808  171.368  140.598   0.0000   0.0000  171.368  140.598  ?   ?    44.910   15.808 0.000000 15.80829 
1 1 1    8    1   14 o   53.938   9.8428  250.739   81.559  246.240   94.956  263.393  159.262   52.762   11.599   53.011   16.794 -0.2486954 20.41062 
1 1 1    8    1   15 o   50.680   10.167  224.338   79.330  226.242   91.885  218.763  157.221   50.304   11.677   48.683   16.741 1.620831 20.41073 
1 1 1    8    1   16 o   27.960   10.960   46.388   71.193   44.679   79.643   53.183  158.820   28.738   11.488   36.707   15.584 -7.968309 19.36055 
1 1 1    8    1   17 o   61.605   10.119  330.927   95.977  315.991  112.167  371.758  185.451   59.024   12.313   60.541   17.932 -1.516430 21.75245 
1 1 1    8    1   18 o   33.713   12.362   92.611   87.007   66.523   97.835  191.285  190.273   31.990   12.750   45.454   17.887 -13.46413 21.96624 
1 1 1    8    1   19 o   75.792   10.801  522.976  126.881  630.762  168.004  379.888  193.572   80.678   13.535   57.107   18.559 23.57107 22.97006 
1 1 1    8    1   20 o   97.307   10.125  873.695  154.850  1143.81  250.334  706.284  197.078  102.361   15.845   79.907   16.020 22.45432 22.53232 
1 1 1    8    2    0 o  204.649   11.333  3383.99  368.477  3550.12  563.508  3259.90  487.029  207.927   17.144  199.752   15.405 8.174683 23.04845 
1 1 1    8    2    1 o  144.901   8.9447  1691.74  205.720  1730.75  295.693  1655.15  286.394  145.790   12.847  142.574   12.728 3.215820 18.08425 
1 1 1    8    2    2 o  104.662   7.8537  883.118  130.152  873.100  173.939  895.862  196.187  103.590   10.680  104.687   11.964 -1.097290 16.03783 
1 1 1    8    2    3 o  158.792   9.3299  2034.12  235.267  1909.60  291.038  2268.92  399.657  153.260   12.002  166.222   15.244 -12.96167 19.40140 
1 1 1    8    2    4 o  290.644   22.550  7120.56  1037.19  7120.56  1037.19   0.0000   0.0000  290.644   22.550  ?   ?  0.000000 22.54990 
1 1 1    8    2    5 o   84.028   7.6729  571.568  101.702  514.023  119.568  722.136  193.410   79.289   9.6537   93.305   13.379 -14.01633 16.49799 
1 1 1    8    2    6 o  183.313   10.192  2725.17  296.816  2499.80  336.121  3523.29  632.525  174.941   12.121  204.179   19.665 -29.23813 23.10058 
1 1 1    8    2    7 f  208.458   11.342  3546.50  375.686  3266.40  426.006  4526.46  796.826  199.087   13.495  228.652   22.125 -29.56514 25.91603 
1 1 1    8    2    8 o  149.118   8.8886  1807.73  210.452  1637.27  230.991  2640.44  510.529  141.419   10.312  175.195   18.552 -33.77594 21.22510 
1 1 1    8    2    9 o  281.402   14.723  6681.46  658.552  6169.42  713.972  9600.84  1704.81  268.206   16.774  299.566   36.429 -31.35938 40.10547 
1 1 1    8    2   10 o   69.920   16.207  436.956  177.214   0.0000   0.0000  436.956  177.214  ?   ?    69.920   16.207 0.000000 16.20653 
1 1 1    8    2   11 o   36.500   10.806  113.170   67.359  112.023   74.531  118.283  157.371   36.568   11.477   42.210   16.365 -5.641472 19.98818 
1 1 1    8    2   12 o   61.299   8.8442  315.983   83.971  293.553   93.525  409.235  190.701   58.485   10.407   65.827   17.755 -7.341377 20.58043 
1 1 1    8    2   13 o   34.303   11.344   97.286   72.204   92.919   79.384  118.202  173.736   34.179   11.888   42.546   16.981 -8.366734 20.72811 
1 1 1    8    2   14 o   73.179   8.8079  451.035  100.742  405.008  111.508  655.475  235.006   68.524   10.540   82.082   18.404 -13.55823 21.20873 
1 1 1    8    2   15 o   40.219   11.400  143.593   76.483  150.801   84.010  108.690  184.869   41.121   12.039   41.942   17.229 -0.8212509 21.01815 
1 1 1    8    2   16 o  123.429   12.370  1347.05  240.256  1347.05  240.256   0.0000   0.0000  123.429   12.370  ?   ?  0.000000 12.37022 
1 1 1    8    2   17 o   84.351   9.1735  607.387  121.433  544.427  135.055  873.100  277.451   78.672   11.069   91.923   19.526 -13.25089 22.44518 
1 1 1    8    2   18 o   79.978   19.623  712.706  248.437   0.0000   0.0000  712.706  248.437  ?   ?    79.978   19.623 0.000000 19.62266 
1 1 1    8    2   19 o   69.150   11.136  441.923  118.659  421.836  138.206  498.252  231.439   65.286   13.709   62.818   20.282 2.467655 24.48028 
1 1 1    8    2   20 o   58.440   11.561  336.164  103.951  375.498  143.315  292.497  151.005   57.469   15.346   48.912   16.411 8.556675 22.46832 
1 1 1    8    3    0 f  110.434   8.8713  985.325  154.945  1069.83  226.756  911.308  212.217  114.378   12.641  105.402   12.892 8.975327 18.05498 
1 1 1    8    3    1 o  286.530   15.238  6699.93  693.885  7321.36  1153.40  6347.45  868.659  294.191   24.812  276.708   19.813 17.48288 31.75163 
1 1 1    8    3    2 o  125.602   8.9356  1273.88  177.847  1702.30  337.260  1108.85  209.315  143.875   14.913  116.667   11.394 27.20781 18.76743 
1 1 1    8    3    3 o  125.837   12.211  1293.39  242.011  1293.39  242.011   0.0000   0.0000  125.837   12.211  ?   ?  0.000000 12.21129 
1 1 1    8    3    4 f  161.010   9.7596  2097.21  249.458  2163.24  364.192  2038.86  342.390  162.270   14.214  157.649   13.754 4.620956 19.77935 
1 1 1    8    3    5 o  107.333   8.3527  932.441  141.870  943.013  191.027  919.437  211.854  107.291   11.334  105.530   12.852 1.760513 17.13554 
1 1 1    8    3    7 o   42.028   11.590  148.853   80.209  146.411   94.928  154.947  149.969   42.100   12.910   45.750   16.303 -3.649742 20.79507 
1 1 1    8    3    8 o   93.588   8.3295  715.141  123.038  697.911  150.622  749.695  213.304   91.832   10.470   93.638   14.771 -1.806084 18.10581 
1 1 1    8    3    9 o   53.445   17.222  245.996  166.938   0.0000   0.0000  245.996  166.938  ?   ?    53.445   17.222 0.000000 17.22228 
1 1 1    8    3   10 o  183.030   10.679  2787.18  310.411  2578.65  358.610  3410.29  619.899  174.311   12.992  192.404   20.516 -18.09358 24.28334 
1 1 1    8    3   11 o   73.417   8.9789  450.207  102.953  414.031  114.503  602.878  235.227   69.743   10.629   79.942   18.769 -10.19884 21.56968 
1 1 1    8    3   13 o   67.493   10.241  390.082  106.785  445.736  124.987  239.655  205.486   71.731   11.298   51.922   19.004 19.80842 22.10911 
1 1 1    8    3   14 f   44.918   11.812  180.066   85.753  180.392   93.574  178.359  214.276   44.817   12.577   47.766   18.923 -2.948727 22.72111 
1 1 1    8    3   15 o  121.247   9.0363  1238.50  173.500  1138.12  194.770  1624.26  381.816  114.951   10.748  127.985   19.304 -13.03476 22.09407 
1 1 1    8    3   16 o   70.904   10.205  435.023  112.090  430.209  125.994  453.297  245.457   69.650   11.760   65.146   20.872 4.504082 23.95701 
1 1 1    8    3   17 o   67.746   10.617  405.070  110.958  380.050  121.781  527.356  269.232   64.576   12.272   67.430   21.886 -2.853638 25.09172 
1 1 1    8    3   18 o   53.093   19.902  327.778  227.777   0.0000   0.0000  327.778  227.777  ?   ?    53.093   19.902 0.000000 19.90171 
1 1 1    8    3   19 o  115.059   10.526  1210.14  191.028  1410.45  280.695  1037.31  260.719  116.216   15.531   96.522   17.583 19.69447 23.45990 
1 1 1    8    4    0 o  143.666   9.6513  1667.93  219.876  1621.82  291.162  1729.13  335.416  140.878   13.108  145.065   14.699 -4.186661 19.69482 
1 1 1    8    4    1 o  162.614   10.215  2138.70  263.614  2646.94  485.209  1925.86  313.998  178.830   17.224  153.617   12.935 25.21307 21.54021 
1 1 1    8    4    2 o  334.227   17.476  9219.82  928.425 11413.71  1904.47  8535.89  1063.34  356.148   33.936  319.180   21.004 36.96786 39.91027 
1 1 1    8    4    3 o   63.925   12.194  342.078  119.800  571.173  186.055  179.823  156.578   82.452   14.686   48.625   16.707 33.82784 22.24414 
1 1 1    8    4    4 o  182.258   10.693  2697.13  309.504  3268.84  577.246  2466.47  366.664  197.357   18.555  173.392   13.361 23.96419 22.86516 
1 1 1    8    4    5 o   84.558   14.642  603.528  190.329   0.0000   0.0000  603.528  190.329  ?   ?    84.558   14.642 0.000000 14.64214 
1 1 1    8    4    6 o  141.601   9.4489  1631.46  212.184  1759.21  321.810  1533.21  282.220  145.371   14.054  135.981   13.177 9.389847 19.26560 
1 1 1    8    4    7 o  122.219   9.0172  1218.96  174.543  1221.85  234.327  1215.35  261.601  121.207   12.291  120.206   13.901 1.000511 18.55497 
1 1 1    8    4    8 o  118.854   8.7374  1155.69  164.479  1064.14  197.091  1365.74  298.534  113.166   11.060  126.277   15.123 -13.11143 18.73570 
1 1 1    8    4    9 o   66.469   11.977  378.587  122.308  378.587  122.308   0.0000   0.0000   66.469   11.977  ?   ?  0.000000 11.97700 
1 1 1    8    4   10 o  142.966   9.4211  1693.16  213.631  1537.27  241.077  2263.23  461.009  135.107   11.290  157.343   18.738 -22.23602 21.87657 
1 1 1    8    4   11 o  171.467   10.411  2466.51  283.393  2266.48  322.680  3141.21  592.621  162.551   12.543  180.961   20.917 -18.41005 24.38941 
1 1 1    8    4   12 o   93.866   8.9290  735.956  132.074  648.565  145.719  1138.12  312.596   87.219   10.699  109.764   18.514 -22.54527 21.38277 
1 1 1    8    4   13 o   76.860   9.7998  502.088  117.404  439.314  127.756  843.021  297.733   70.915   11.703   91.405   20.879 -20.49085 23.93536 
1 1 1    8    4   14 o  132.130   9.4562  1472.38  197.973  1360.86  224.236  1866.52  421.573  125.550   11.319  137.362   19.815 -11.81225 22.81983 
1 1 1    8    4   15 o   89.602   11.645  703.195  162.498  703.195  162.498   0.0000   0.0000   89.602   11.645  ?   ?  0.000000 11.64537 
1 1 1    8    4   16 o   99.215   9.6464  840.988  150.724  793.431  169.463  1021.05  329.751   95.131   11.395   97.537   21.750 -2.405807 24.55416 
1 1 1    8    4   17 o   34.918   12.988   99.396   96.641   76.132  104.335  239.899  256.408   33.300   13.200   49.345   20.282 -16.04467 24.19960 
1 1 1    8    4   18 o   76.153   11.146  530.613  131.376  529.063  150.839  535.485  267.384   74.187   13.233   63.683   21.836 10.50447 25.53222 
1 1 1    8    4   19 o   45.220   13.311  214.157  102.455  286.806  135.737  117.958  156.195   50.295   15.440   36.673   15.506 13.62233 21.88172 
1 1 1    8    5    0 o  135.663   13.775  1512.89  293.941  1512.89  293.941   0.0000   0.0000  135.663   13.775  ?   ?  0.000000 13.77516 
1 1 1    8    5    1 o  112.475   9.7831  1027.56  173.761  1014.55  235.860  1043.01  256.963  110.821   13.631  112.068   14.732 -1.247147 20.07092 
1 1 1    8    5    2 o   65.462   13.085  360.764  131.846  389.318  177.832  325.908  196.478   67.422   16.638   62.086   18.473 5.335957 24.86128 
1 1 1    8    5    3 o  187.169   11.131  2850.61  330.803  3207.06  555.793  2655.07  411.659  195.525   18.024  179.364   14.514 16.16145 23.14137 
1 1 1    8    5    4 o  228.092   18.770  4399.64  676.809   0.0000   0.0000  4399.64  676.809  ?   ?   228.092   18.770 0.000000 18.76983 
1 1 1    8    5    5 o   76.755   15.764  507.276  186.532  507.276  186.532   0.0000   0.0000   76.755   15.764  ?   ?  0.000000 15.76397 
1 1 1    8    5    6 o   66.292   12.442  373.196  126.725  324.689  165.233  442.484  197.481   60.929   16.566   70.770   17.575 -9.841648 24.15182 
1 1 1    8    5    7 o  184.237   11.194  2806.58  327.384  3211.12  555.119  2590.85  405.387  191.563   18.394  174.781   14.677 16.78160 23.53233 
1 1 1    8    5    9 o   76.717   10.816  498.181  128.678  428.014  151.287  681.733  244.689   69.657   14.100   85.900   18.412 -16.24244 23.19129 
1 1 1    8    5   10 o   64.064   12.153  357.528  119.638  381.107  144.014  305.016  214.917   65.277   14.233   57.561   19.577 7.716297 24.20427 
1 1 1    8    5   11 o   37.437   16.676 -22.6811  201.239   0.0000   0.0000 -22.6811  201.239  ?   ?    37.437   16.676 0.000000 16.67615 
1 1 1    8    5   12 f   28.107   12.171   0.6138  100.527 -29.4854  111.703  128.851  230.567   27.692   12.373   46.371   19.165 -18.67903 22.81202 
1 1 1    8    5   13 o   80.738   10.268  557.919  129.238  505.894  144.063  772.376  292.492   75.711   12.356   86.501   21.333 -10.78992 24.65304 
1 1 1    8    5   14 o  134.820   10.196  1548.00  217.632  1486.87  260.486  1689.29  396.043  129.856   12.740  130.610   19.617 -0.7542419 23.39105 
1 1 1    8    5   15 o   31.947   12.733   58.983   97.561   67.694  105.777   9.3570  252.476   33.434   13.279   41.423   18.549 -7.988781 22.81201 
1 1 1    8    5   16 f   90.045   10.546  709.651  148.595  697.504  169.925  749.126  306.338   87.766   12.491   79.790   22.883 7.976730 26.07018 
1 1 1    8    5   17 o   46.686   14.101  214.060  113.852  230.307  129.332  158.117  239.991   47.874   15.131   44.348   19.000 3.525623 24.28899 
1 1 1    8    5   18 o   66.842   12.154  428.098  124.810  438.826  150.633  404.601  222.921   65.000   14.854   55.794   19.877 9.206673 24.81359 
1 1 1    8    6    0 o  152.144   10.430  1881.06  251.590  1991.71  374.568  1790.10  339.601  154.941   15.359  147.070   14.673 7.871124 21.24104 
1 1 1    8    6    1 o  207.443   12.151  3514.18  400.282  3824.08  641.716  3316.80  512.126  212.868   19.104  199.697   16.218 13.17119 25.05954 
1 1 1    8    6    2 o  135.277   15.285  1528.33  324.010   0.0000   0.0000  1528.33  324.010  ?   ?   135.277   15.285 0.000000 15.28459 
1 1 1    8    6    3 o  307.166   16.694  7905.98  814.821  9169.99  1495.74  7372.57  971.654  314.480   30.190  292.578   20.960 21.90140 36.75292 
1 1 1    8    6    4 o  142.279   14.889  1701.49  332.878  1701.49  332.878   0.0000   0.0000  142.279   14.889  ?   ?  0.000000 14.88875 
1 1 1    8    6    5 o   61.308   14.664  326.536  141.461  299.488  190.784  359.564  210.825   58.789   18.347   63.796   19.171 -5.007805 26.53581 
1 1 1    8    6    6 o  114.559   10.210  1084.16  184.605  1313.71  294.081  934.883  237.152  123.740   15.221  104.424   14.641 19.31590 21.11957 
1 1 1    8    6    8 o   47.285   15.456  191.874  134.185  191.936  169.971  191.773  218.610   48.501   17.348   50.593   19.374 -2.092022 26.00604 
1 1 1    8    6    9 o  100.079   11.125  848.893  174.579  909.682  235.385  774.571  260.269  101.318   15.020   91.035   18.554 10.28372 23.87187 
1 1 1    8    6   10 o  109.103   17.233  1094.22  289.930   0.0000   0.0000  1094.22  289.930  ?   ?   109.103   17.233 0.000000 17.23276 
1 1 1    8    6   11 o   56.363   14.964  291.230  136.772  283.717  162.081  309.812  254.898   55.189   16.860   57.647   21.156 -2.457481 27.05250 
1 1 1    8    6   12 o   35.790   14.098   80.237  118.303   72.206  134.900  106.983  246.177   36.534   14.828   45.828   19.426 -9.293987 24.43859 
1 1 1    8    6   13 o   63.753   13.673  370.259  134.872  384.847  157.116  329.404  262.936   63.948   15.553   57.699   21.431 6.248783 26.47991 
1 1 1    8    6   14 f   40.590   14.469  138.199  118.145  141.208  131.415  125.518  269.795   41.429   15.193   47.258   20.194 -5.829433 25.27066 
1 1 1    8    6   15 o   59.779   13.729  332.634  128.142  301.439  141.784  471.750  299.411   55.941   15.402   64.116   23.015 -8.175198 27.69336 
1 1 1    8    6   16 o   57.949   21.399  400.130  261.394   0.0000   0.0000  400.130  261.394  ?   ?    57.949   21.399 0.000000 21.39872 
1 1 1    8    6   17 o   27.769   12.356  -2.8984  110.155 -16.9742  123.964   49.931  240.157   28.431   12.841   39.140   17.757 -10.70974 21.91338 
1 1 1    8    6   18 o   21.926   10.212 -47.6184   87.066 -46.6791  118.519 -48.7196  128.325   25.625   11.928   26.496   12.360 -0.8715229 17.17724 
1 1 1    8    7    0 o   59.255   20.090  285.749  226.313   0.0000   0.0000  285.749  226.313  ?   ?    59.255   20.090 0.000000 20.08991 
1 1 1    8    7    1 o  151.982   10.924  1891.63  263.049  1832.37  349.613  1968.95  399.340  147.865   15.033  152.495   16.691 -4.629883 22.46229 
1 1 1    8    7    2 o   89.677   12.280  671.947  171.035  744.574  237.729  594.017  246.256   92.853   16.664   81.817   19.200 11.03635 25.42316 
1 1 1    8    7    3 f   58.848   15.938  302.009  153.294  387.367  203.480  189.984  233.107   66.100   18.545   52.624   20.041 13.47628 27.30505 
1 1 1    8    7    4 o  175.538   11.512  2550.66  320.535  2859.12  515.906  2356.72  409.071  181.212   18.091  166.188   15.615 15.02397 23.89819 
1 1 1    8    7    5 o   70.694   14.396  435.651  156.814  495.651  213.367  365.174  231.246   73.989   18.204   63.662   20.244 10.32673 27.22544 
1 1 1    8    7    6 o   60.896   19.552  336.070  215.299  336.070  215.299   0.0000   0.0000   60.896   19.552  ?   ?  0.000000 19.55168 
1 1 1    8    7    7 f  109.292   12.409  1018.54  212.486  1234.05  321.811  851.963  282.930  116.687   17.859   95.714   19.200 20.97298 26.22209 
1 1 1    8    7    8 f   41.113   16.128  108.354  154.241  122.348  207.431   91.050  230.674   45.440   18.406   45.223   18.967 0.2167015 26.42974 
1 1 1    8    7    9 o   78.194   20.400  600.114  257.103   0.0000   0.0000  600.114  257.103  ?   ?    78.194   20.400 0.000000 20.39982 
1 1 1    8    7   10 o   84.370   14.157  634.648  183.761  690.432  245.594  563.694  276.984   84.980   18.632   74.314   21.889 10.66617 28.74550 
1 1 1    8    7   11 o   92.689   12.820  755.233  184.457  755.142  232.792  755.386  302.365   89.805   16.871   85.308   22.058 4.496521 27.77057 
1 1 1    8    7   12 o   38.404   15.256   95.036  139.627   54.394  162.627  209.007  272.336   37.513   15.839   51.535   21.010 -14.02214 26.31171 
1 1 1    8    7   13 o   78.479   16.323  581.904  197.664  581.904  197.664   0.0000   0.0000   78.479   16.323  ?   ?  0.000000 16.32276 
1 1 1    8    7   14 f   43.618   15.916  164.753  143.977  197.626  165.365   61.751  292.714   46.828   17.062   45.308   20.152 1.519646 26.40509 
1 1 1    8    7   15 o   63.960   22.446  498.415  283.319   0.0000   0.0000  498.415  283.319  ?   ?    63.960   22.446 0.000000 22.44552 
1 1 1    8    7   16 o   71.440   13.205  486.363  144.924  459.312  172.192  552.069  268.365   66.406   16.363   65.737   21.876 0.6686478 27.31839 
1 1 1    8    7   17 o   56.836   13.486  329.756  120.416  556.296  181.124  150.313  161.201   70.868   16.356   39.349   16.117 31.51944 22.96221 
1 1 1    8    8    0 o   70.460   15.466  432.179  169.047  389.399  221.709  491.586  261.269   66.191   19.607   73.658   21.135 -7.467354 28.82966 
1 1 1    8    8    1 o  169.009   11.403  2360.27  305.604  2265.67  397.783  2496.54  477.410  163.227   15.463  169.656   17.913 -6.429428 23.66414 
1 1 1    8    8    2 o   61.687   16.484  336.685  165.292  291.358  211.477  407.853  264.991   58.225   19.421   67.262   21.701 -9.036118 29.12245 
1 1 1    8    8    3 o   41.891   17.557   54.191  197.440   54.191  197.440   0.0000   0.0000   41.891   17.557  ?   ?  0.000000 17.55725 
1 1 1    8    8    4 o  120.141   15.669  1257.62  293.111  1257.62  293.111   0.0000   0.0000  120.141   15.669  ?   ?  0.000000 15.66889 
1 1 1    8    8    5 o   90.492   14.433  715.019  201.317  770.994  264.133  637.428  310.980   91.511   18.727   80.501   23.047 11.00978 29.69589 
1 1 1    8    8    6 o  152.046   19.024  2125.03  451.266   0.0000   0.0000  2125.03  451.266  ?   ?   152.046   19.024 0.000000 19.02397 
1 1 1    8    8    7 o   82.681   15.996  619.630  203.320  762.784  291.964  484.839  283.307   88.360   21.021   69.746   22.432 18.61399 30.74222 
1 1 1    8    8    8 o   36.064   16.150 -36.7085  191.454 -17.7303  275.726 -54.3777  266.046   43.346   19.399   41.388   18.742 1.957867 26.97328 
1 1 1    8    8    9 o  112.302   13.769  1109.97  241.476  1379.56  374.786  918.625  315.751  119.187   20.451   96.152   21.162 23.03467 29.42919 
1 1 1    8    8   10 o   64.477   18.188  403.461  195.171  370.214  259.776  446.549  295.735   60.984   21.486   65.516   22.935 -4.531254 31.42712 
1 1 1    8    8   11 o  136.680   12.366  1628.33  266.666  1734.82  374.306  1518.58  380.005  135.346   17.768  124.260   19.840 11.08617 26.63350 
1 1 1    8    8   12 o   44.374   18.259  123.892  208.098  123.892  208.098   0.0000   0.0000   44.374   18.259  ?   ?  0.000000 18.25936 
1 1 1    8    8   13 o   65.971   16.650  422.367  175.210  368.100  208.496  552.801  323.241   60.104   19.234   69.279   23.994 -9.174374 30.75152 
1 1 1    8    8   14 o   30.364   13.829 -41.0278  147.497   39.558  175.190 -237.2165  273.349   36.532   15.941   34.564   16.658 1.968094 23.05650 
1 1 1    8    8   15 o   59.896   15.739  366.522  152.322  360.865  187.889  377.368  260.175   57.166   18.255   55.836   21.194 1.330971 27.97238 
1 1 1    8    8   16 o   26.711   12.150 -21.4029  113.372 -49.7846  147.072   20.161  177.979   28.651   13.320   33.806   15.317 -5.155462 20.29865 
1 1 1    8    9    0 o   32.983   14.944 -73.2526  169.404   69.604  220.311 -279.8959  264.970   44.415   18.576   35.664   16.975 8.751160 25.16353 
1 1 1    8    9    1 o   46.911   17.210  166.926  168.648  157.304  212.452  183.318  277.309   48.660   18.973   53.518   21.421 -4.858295 28.61504 
1 1 1    8    9    2 f   82.305   19.869  632.469  257.873  632.469  257.873   0.0000   0.0000   82.305   19.869  ?   ?  0.000000 19.86907 
1 1 1    8    9    3 o  115.942   13.621  1156.37  247.091  1062.52  303.140  1342.17  426.525  108.113   18.228  117.197   23.633 -9.083893 29.84554 
1 1 1    8    9    4 o  120.567   13.395  1252.09  253.242  1181.20  314.156  1383.63  427.933  113.940   17.875  118.504   23.470 -4.564789 29.50157 
1 1 1    8    9    5 o   33.541   15.537 -120.4641  197.323 -79.1805  245.626 -195.5938  331.353   39.256   17.867   42.106   19.713 -2.849762 26.60507 
1 1 1    8    9    6 o   42.579   19.600 -110.2349  306.925   0.0000   0.0000 -110.2349  306.925  ?   ?    42.579   19.600 0.000000 19.60014 
1 1 1    8    9    7 o  145.944   13.626  1856.25  313.526  2273.80  508.823  1600.68  398.074  152.765   21.475  129.593   19.894 23.17256 29.27375 
1 1 1    8    9    8 o   42.876   18.377   62.616  224.648  212.828  310.552 -102.2681  325.366   53.972   22.269   43.498   20.079 10.47388 29.98453 
1 1 1    8    9    9 o   62.873   20.096  393.816  227.639  610.438  317.512  164.702  326.539   75.101   23.705   52.097   22.238 23.00364 32.50257 
1 1 1    8    9   10 o   41.464   17.724   65.382  207.981  118.933  274.335  -6.9994  318.939   47.651   20.362   45.346   20.528 2.305603 28.91412 
1 1 1    8    9   11 o   82.138   22.325  717.503  300.143  717.503  300.143   0.0000   0.0000   82.138   22.325  ?   ?  0.000000 22.32506 
1 1 1    8    9   12 o   42.723   17.583  116.708  193.022   25.087  243.317  272.254  317.033   41.402   18.396   54.820   22.545 -13.41849 29.09805 
1 1 1    8    9   13 o   60.660   17.849  383.229  184.250  553.695  260.069  211.446  261.072   69.458   21.380   48.895   20.316 20.56257 29.49255 
1 1 1    8    9   14 o   46.138   16.512  213.101  153.997  224.941  207.560  198.602  229.686   47.343   18.665   46.242   19.121 1.100071 26.72113 
1 1 1    8    9   15 o   41.124   14.848  170.751  124.825  203.479  169.148  131.615  184.969   43.747   16.965   39.659   16.827 4.087749 23.89455 
1 1 1    8   10    0 o   51.252   20.864  161.125  268.058  161.125  268.058   0.0000   0.0000   51.252   20.864  ?   ?  0.000000 20.86372 
1 1 1    8   10    1 o   96.254   16.527  832.943  244.600  698.642  306.954  1066.58  404.860   84.099   22.459  102.204   25.034 -18.10512 33.63197 
1 1 1    8   10    2 o  129.333   18.031  1526.70  361.850  1526.70  361.850   0.0000   0.0000  129.333   18.031  ?   ?  0.000000 18.03134 
1 1 1    8   10    3 o  134.922   13.150  1569.53  279.400  1447.04  343.754  1807.98  479.612  125.949   17.592  135.337   23.044 -9.388680 28.99106 
1 1 1    8   10    4 o   55.127   23.530  170.149  365.587   0.0000   0.0000  170.149  365.587  ?   ?    55.127   23.530 0.000000 23.53010 
1 1 1    8   10    5 o   83.483   26.320  766.767  391.537   0.0000   0.0000  766.767  391.537  ?   ?    83.483   26.320 0.000000 26.32035 
1 1 1    8   10    6 o   89.713   19.603  779.419  272.662  821.071  362.022  724.819  414.487   87.327   24.820   79.780   27.187 7.546906 36.81269 
1 1 1    8   10    7 o   81.720   20.749  671.496  270.936  665.718  364.336  678.644  405.245   77.222   25.479   76.759   26.849 0.4625854 37.01444 
1 1 1    8   10    8 o   98.091   18.522  925.417  279.167  915.373  368.497  938.948  427.684   91.150   24.721   88.898   27.426 2.251984 36.92289 
1 1 1    8   10    9 o   63.803   21.674  420.458  263.412  482.806  346.923  335.582  404.773   66.559   24.638   60.348   25.204 6.211136 35.24539 
1 1 1    8   10   10 o   54.592   20.387  280.089  238.580  211.690  306.173  385.822  380.671   52.734   21.963   61.701   24.955 -8.967243 33.24353 
1 1 1    8   10   11 f   34.804   16.265 -118.9107  223.840 -258.1091  299.569   57.044  336.807   36.691   17.620   47.138   21.240 -10.44743 27.59711 
1 1 1    8   10   12 o   38.438   17.585 -21.2422  241.894   0.0000   0.0000 -21.2422  241.894  ?   ?    38.438   17.585 0.000000 17.58497 
1 1 1    8   10   13 o   33.785   14.903   23.001  156.887   5.7117  236.972   36.493  209.334   38.294   17.475   37.898   16.935 0.3968010 24.33511 
1 1 1    8   10   14 o   31.254   13.477   42.350  122.219   67.555  179.382   20.511  166.972   36.200   15.954   33.311   14.987 2.889370 21.88890 
1 1 1    8   11    0 o  104.584   10.956  926.291  180.044  1002.86  208.366  700.675  357.680  108.061   12.309   81.327   25.079 26.73413 27.93697 
1 1 1    8   11    1 o   43.502   19.449 -17.9010  276.438 -17.9010  276.438   0.0000   0.0000   43.502   19.449  ?   ?  0.000000 19.44909 
1 1 1    8   11    2 o   85.246   26.830  806.195  407.009   0.0000   0.0000  806.195  407.009  ?   ?    85.246   26.830 0.000000 26.82986 
1 1 1    8   11    3 o   94.895   18.539  849.521  270.535  723.925  334.140  1088.53  460.943   83.048   23.923   97.806   28.075 -14.75803 36.88523 
1 1 1    8   11    4 o  107.498   27.316  1293.39  469.324   0.0000   0.0000  1293.39  469.324  ?   ?   107.498   27.316 0.000000 27.31584 
1 1 1    8   11    5 o   53.235   21.433  223.204  279.431  365.255  359.830   7.3953  443.516   61.815   24.511   52.187   23.851 9.627853 34.20017 
1 1 1    8   11    6 o   75.397   21.944  592.532  279.862  645.395  361.200  513.129  442.686   75.711   25.382   68.208   27.142 7.503441 37.16091 
1 1 1    8   11    7 o   81.584   21.753  692.661  288.242  713.926  371.733  660.597  456.461   78.822   25.723   73.848   28.063 4.974129 38.06863 
1 1 1    8   11    8 o   82.995   25.741  793.025  376.185  793.025  376.185   0.0000   0.0000   82.995   25.741  ?   ?  0.000000 25.74077 
1 1 1    8   11    9 o   94.538   20.168  903.237  294.847  1125.11  415.155  677.425  418.823   98.522   26.029   74.111   27.131 24.41142 37.59767 
1 1 1    8   11   10 o   42.199   18.279   80.172  226.855  186.408  332.328 -12.5274  310.434   50.705   22.043   43.240   19.833 7.465618 29.65218 
1 1 1    8   11   11 o   42.593   17.703  133.322  198.324   0.0000   0.0000  133.322  198.324  ?   ?    42.593   17.703 0.000000 17.70277 
1 1 1    8   11   12 o   31.861   14.365 -10.7357  154.329 -50.7195  269.360   8.8042  188.301   38.113   17.822   35.298   15.895 2.815636 23.88013 
1 1 1    8   11   13 o   44.518   15.130  210.386  128.369  275.669  197.738  162.832  168.767   48.004   18.416   40.803   16.576 7.200260 24.77727 
1 1 1    8   12    0 o   31.599   10.583   80.493   62.789   77.222   63.538  216.812  410.146   31.209   10.645   57.634   24.770 -26.42488 26.96011 
1 1 1    8   12    1 o  124.849   9.9732  1311.30  196.947  1309.61  213.269  1321.03  513.307  124.166   10.878  105.450   29.409 18.71559 31.35672 
1 1 1    8   12    2 o   51.407   21.305  179.463  286.075  335.664  375.221 -37.3791  442.098   60.793   24.709   51.039   23.505 9.753754 34.10297 
1 1 1    8   12    3 o   83.814   22.336  731.155  304.006  772.295  398.337  673.766  470.469   81.753   26.625   75.012   28.494 6.740334 38.99761 
1 1 1    8   12    4 o  108.695   29.594  1443.79  526.884   0.0000   0.0000  1443.79  526.884  ?   ?   108.695   29.594 0.000000 29.59408 
1 1 1    8   12    5 o   43.077   19.523 -27.8428  289.431 -59.4098  376.406   17.820  452.710   46.935   21.642   52.200   23.945 -5.264580 32.27618 
1 1 1    8   12    6 o   89.272   27.120  943.826  420.226  943.826  420.226   0.0000   0.0000   89.272   27.120  ?   ?  0.000000 27.11985 
1 1 1    8   12    7 o   79.951   22.573  687.321  300.472  890.984  396.394  412.243  460.678   86.905   26.326   63.374   26.703 23.53090 37.49823 
1 1 1    8   12    8 o  101.771   19.190  1040.81  300.084  1246.24  437.609  858.467  412.287  101.284   26.707   81.785   27.110 19.49879 38.05497 
1 1 1    8   12    9 o   34.584   15.640 -21.6206  184.600   3.5802  327.897 -33.3144  223.360   43.901   20.227   36.992   16.914 6.908657 26.36706 
1 1 1    8   12   10 o   43.008   16.255  169.477  152.633  516.462  336.260   79.433  171.297   62.393   23.996   37.990   16.158 24.40353 28.92952 
1 1 1    8   12   11 o   36.130   15.214   82.706  149.399  252.825  274.952   11.438  177.962   48.420   20.528   34.323   15.455 14.09706 25.69522 
1 1 1    8   12   12 o   41.779   14.161  180.268  112.452  239.249  169.163  133.566  150.526   45.703   17.147   38.256   15.611 7.446129 23.18889 
1 1 1    8   13    0 o  101.919   9.9901  880.166  160.314  880.166  160.314   0.0000   0.0000  101.919   9.9901  ?   ?  0.000000 9.990098 
1 1 1    8   13    1 o   84.448   10.569  611.031  139.241  626.642  146.867  472.319  437.789   85.262   11.060   66.182   26.764 19.08051 28.95906 
1 1 1    8   13    2 o   63.976   10.796  354.988  106.244  381.541  109.141 -125.5183  464.275   66.439   10.659   49.356   23.180 17.08315 25.51345 
1 1 1    8   13    3 o   54.533   24.775   89.749  469.589   0.0000   0.0000   89.749  469.589  ?   ?    54.533   24.775 0.000000 24.77470 
1 1 1    8   13    4 o   70.086   26.555  568.247  407.961  568.247  407.961   0.0000   0.0000   70.086   26.555  ?   ?  0.000000 26.55490 
1 1 1    8   13    5 o   54.974   22.230  267.605  302.029  328.998  388.827  174.214  479.573   59.234   24.717   56.299   25.358 2.934406 35.41143 
1 1 1    8   13    6 o   65.900   22.361  483.856  280.374  484.676  388.963  482.969  404.511   64.135   25.467   63.967   25.776 0.1681824 36.23510 
1 1 1    8   13    7 o   41.643   17.011  124.366  178.965  177.303  329.780  102.268  213.069   49.679   21.769   42.150   17.977 7.528656 28.23233 
1 1 1    8   13    8 o   40.579   16.280  128.607  160.576   0.0000   0.0000  128.607  160.576  ?   ?    40.579   16.280 0.000000 16.27953 
1 1 1    8   13    9 o   42.003   15.884  163.772  145.786  119.096  325.001  175.026  163.118   45.456   20.636   43.221   16.688 2.235352 26.53888 
1 1 1    8   13   10 o   29.285   13.125   0.7181  126.723 -43.9964  206.249   27.835  160.616   33.423   15.617   33.266   14.852 0.1571503 21.55222 
1 1 1    8   14    0 o   74.872   10.333  481.287  120.108  484.178  124.449  441.997  458.785   74.902   10.723   64.682   26.908 10.21962 28.96557 
1 1 1    8   14    1 o   52.549   23.520  111.292  405.489  111.292  405.489   0.0000   0.0000   52.549   23.520  ?   ?  0.000000 23.52042 
1 1 1    8   14    2 o   30.899   11.633   66.446   77.987   60.660   79.067  273.799  473.367   30.395   11.649   58.737   25.899 -28.34283 28.39839 
1 1 1    8   14    3 o   46.724   20.483   97.434  292.243   9.5358  422.880  177.790  404.332   49.428   22.843   53.415   23.725 -3.987083 32.93419 
1 1 1    8   14    4 o   59.379   20.068  376.525  225.821  623.608  384.641  246.565  278.957   69.370   25.890   51.787   21.206 17.58237 33.46569 
1 1 1    8   14    5 o   45.657   16.755  195.298  159.872  343.468  348.342  155.760  179.942   55.914   23.369   43.440   17.299 12.47460 29.07507 
1 1 1    8   14    6 o   32.928   14.356   24.453  141.820   0.0000   0.0000   24.453  141.820  ?   ?    32.928   14.356 0.000000 14.35642 
1 1 1    8   14    7 o   44.414   15.529  193.847  135.549  384.196  335.272  156.654  148.202   55.219   22.989   41.545   15.942 13.67453 27.97603 
1 1 1    8   14    8 o   31.551   13.554   43.956  122.711  151.614  226.757  -0.6275  145.924   42.181   18.273   30.990   13.970 11.19118 23.00142 
1 1 1    8   15    0 o  103.774   10.583  936.935  172.713  1071.46  214.567  689.375  291.078  109.268   12.538   77.764   22.307 31.50415 25.58914 
1 1 1    8   15    1 o   67.515   11.524  408.590  119.648  548.826  148.714  151.207  201.470   77.822   12.397   44.150   18.043 33.67215 21.89135 
1 1 1    8   15    2 o   45.823   12.564  195.625   94.574  327.941  116.196 -64.0680  162.786   59.515   12.631   30.835   14.223 28.68002 19.02210 
1 1 1    8   15    3 o   60.196   11.997  332.635  111.147  710.105  179.359   97.309  141.617   87.410   13.283   37.439   15.193 49.97100 20.18087 
1 1 1    8   15    4 o   22.244   10.754 -151.0464  116.162 -212.3405  282.043 -138.5253  127.476   35.072   16.907   24.061   11.539 11.01073 20.46940 
1 1 1    8   15    5 o   36.118   14.425  101.097  125.447  152.264  271.659   87.229  141.429   44.428   19.603   36.035   14.961 8.393227 24.66008 
1 1 1    8   15    6 o   32.398   13.611   63.266  119.116   45.777  213.706   71.149  143.469   36.975   16.765   34.444   14.722 2.531002 22.31164 
1 1 1    8   16    0 o   55.913   11.383  287.038   98.062  548.492  144.075   61.377  133.850   77.198   12.098   34.200   14.401 42.99807 18.80859 
1 1 1    8   16    1 o   42.579   11.971  170.811   84.695  317.281  107.563 -68.1652  137.393   58.313   11.966   27.671   12.868 30.64219 17.57180 
1 1 1    8   16    2 o   29.563   12.910   19.305  115.100 -86.9035  213.723   62.694  136.602   33.066   15.591   33.953   14.435 -0.8870430 21.24714 
1 1 1    8   16    3 o   43.108   11.791  179.548   83.411  254.935  104.844   49.557  137.674   50.687   12.928   32.789   14.221 17.89798 19.21884 
1 1 1    8   16    4 o   53.042   11.628  270.757   95.667  463.556  133.320   66.100  137.358   68.907   12.594   33.438   14.351 35.46938 19.09397 
1 1 1    8   17    0 o   22.082   9.8111  -6.4204   69.200   27.572   80.410 -103.4875  135.879   26.123   11.090   25.388   12.104 0.7349319 16.41572 
1 1 1    9  -17    0 o   61.343   7.3071  335.156   70.088  406.804  110.249  286.562   90.796   63.432   11.312   53.284   11.046 10.14861 15.81035 
1 1 1    9  -17    1 o   41.212   8.1626  156.627   51.758  227.462   86.125  116.582   64.756   46.859   11.588   34.016   10.701 12.84371 15.77320 
1 1 1    9  -17    3 o   55.657   8.0625  281.883   69.489  403.148  121.724  223.257   84.635   61.406   12.841   46.488   11.482 14.91822 17.22565 
1 1 1    9  -17    4 o   63.037   7.1822  352.871   70.925  360.789  102.102  345.488   98.595   59.840   11.106   58.725   10.928 1.115196 15.58130 
1 1 1    9  -17    5 o   21.023   8.7071   23.453   47.738   33.359   67.908   13.774   67.124   24.241   10.235   22.506   9.8428 1.735277 14.20012 
1 1 1    9  -17    6 o   50.655   7.9139  236.757   61.849  235.431   86.366  238.152   88.614   46.898   11.608   46.906   11.842 -0.7720947E-02 16.58277 
1 1 1    9  -17    7 o   59.922   11.584  383.732  106.708  783.351  182.814  177.221  131.419   79.952   14.883   36.381   14.681 43.57118 20.90540 
1 1 1    9  -17    8 o   32.385   9.8711  109.204   55.605  100.967   87.377  114.811   72.086   30.448   12.077   32.182   11.320 -1.734097 16.55282 
1 1 1    9  -16    0 o   30.257   9.1600   83.770   48.001  119.442   80.516   64.101   59.787   35.130   11.983   27.769   10.238 7.361479 15.76055 
1 1 1    9  -16    1 o   64.707   10.157  388.340  101.378   0.0000   0.0000  388.340  101.378  ?   ?    64.707   10.157 0.000000 10.15707 
1 1 1    9  -16    2 o   65.957   9.1372  393.216   93.544  590.440  318.710  374.624   97.854   57.720   23.011   63.686   9.9593 -5.965878 25.07360 
1 1 1    9  -16    3 o   73.762   9.6420  497.611  110.726  438.745  311.279  506.138  118.474   51.122   21.764   73.698   10.365 -22.57634 24.10587 
1 1 1    9  -16    4 o   72.983   6.9519  458.666   79.949  499.971  120.124  425.819  107.120   72.851   10.653   67.525   10.269 5.325928 14.79663 
1 1 1    9  -16    5 o   56.345   7.1241  276.187   62.595  309.014   95.724  251.664   82.736   56.644   10.991   51.419   10.444 5.224781 15.16229 
1 1 1    9  -16    6 o   34.119   9.4551  109.834   53.234   52.484   73.231  174.101   77.522   27.231   10.969   41.794   11.340 -14.56372 15.77735 
1 1 1    9  -16    7 o   23.627   9.2293   39.734   50.343   70.108   72.324   11.184   70.118   28.798   11.114   23.138   10.091 5.659775 15.01174 
1 1 1    9  -16    8 o   50.650   7.9227  231.287   61.909  214.861   86.950  248.178   88.167   45.592   11.848   49.593   11.387 -4.001015 16.43282 
1 1 1    9  -16    9 o   91.507   11.743  854.176  167.437  1132.43  228.940  534.184  245.512   99.340   14.909   53.876   20.555 45.46370 25.39296 
1 1 1    9  -16   10 o   38.799   9.7786  151.151   60.494  183.887   87.021  120.537   84.153   40.287   12.361   33.160   12.158 7.126812 17.33853 
1 1 1    9  -16   11 o   52.000   8.2371  256.830   66.042  342.167  112.245  211.645   81.676   53.635   13.208   43.577   11.561 10.05786 17.55283 
1 1 1    9  -15    0 f   40.776   11.674  156.381   79.788  156.898   82.176  147.874  333.427   40.769   11.898   45.738   20.817 -4.969704 23.97716 
1 1 1    9  -15    1 o   40.574   8.1953  144.523   51.211  207.544   85.771  109.612   63.838   47.070   11.518   34.738   10.574 12.33224 15.63591 
1 1 1    9  -15    2 o   42.950   7.8711  160.517   51.935  174.748   78.670  149.524   69.144   43.251   11.285   40.277   10.614 2.974728 15.49180 
1 1 1    9  -15    3 o   29.337   8.9095   75.628   45.359   84.200   67.340   68.510   61.369   31.351   10.946   29.011   10.419 2.339397 15.11203 
1 1 1    9  -15    4 o   32.946   8.8466   97.134   47.470   87.060   66.604  107.535   67.673   31.631   10.895   34.368   10.954 -2.737410 15.44953 
1 1 1    9  -15    5 o   25.456   10.101   39.792   61.146   0.0000   0.0000   39.792   61.146  ?   ?    25.456   10.101 0.000000 10.10075 
1 1 1    9  -15    6 o   64.114   6.8880  349.679   69.335  357.532   99.718  342.330   96.471   62.531   10.361   61.255   10.235 1.275627 14.56360 
1 1 1    9  -15    7 o   67.293   6.9482  387.150   73.504  437.119  112.556  349.994   97.058   68.691   10.615   61.664   10.226 7.027122 14.73995 
1 1 1    9  -15    8 o   36.362   9.3282  122.635   54.367  153.971   77.981   92.998   75.836   39.571   11.603   32.024   11.572 7.547379 16.38689 
1 1 1    9  -15    9 o   46.140   8.5300  192.939   60.463  190.147   85.140  195.780   85.881   43.423   11.927   44.074   11.926 -0.6514359 16.86695 
1 1 1    9  -15   10 o   32.073   9.9338   98.032   56.048   95.358   77.302  100.995   81.382   31.803   11.654   32.506   11.950 -0.7035484 16.69207 
1 1 1    9  -15   11 o   50.592   8.7907  237.121   68.362  226.648   90.095  251.333  104.954   46.591   12.038   47.806   13.286 -1.215332 17.92836 
1 1 1    9  -15   12 o   46.841   9.1510  210.585   65.918  223.640   91.939  196.775   94.560   44.980   12.410   41.482   12.912 3.497532 17.90921 
1 1 1    9  -15   13 o   25.506   9.8642   59.110   57.066   70.612   83.028   48.811   78.564   27.733   11.484   25.699   10.937 2.033493 15.85906 
1 1 1    9  -14    0 o   70.983   6.6073  420.745   73.948  643.734  153.360  353.192   84.409   84.277   11.726   64.070   8.4673 20.20731 14.46391 
1 1 1    9  -14    1 o   78.184   6.3051  507.960   77.959  643.136  139.955  447.149   93.871   85.177   10.525   72.276   8.2929 12.90090 13.39995 
1 1 1    9  -14    2 o   35.763   10.570  115.324   64.490  113.108   65.806  169.092  324.104   35.445   10.724   47.533   21.169 -12.08742 23.73049 
1 1 1    9  -14    3 o   79.602   9.5360  553.533  118.666  584.180  126.671  333.794  339.185   81.492   9.9520   53.593   22.765 27.89873 24.84510 
1 1 1    9  -14    4 o   77.081   6.5152  495.789   79.352  604.992  135.128  438.309   98.036   82.467   10.512   71.154   8.8277 11.31304 13.72711 
1 1 1    9  -14    5 o   66.863   6.7816  375.384   71.323  496.870  119.601  308.338   88.850   74.764   10.303   58.973   9.7891 15.79113 14.21203 
1 1 1    9  -14    6 o   46.438   7.5813  185.395   54.216  182.668   75.454  188.305   77.953   44.644   10.729   45.245   10.925 -0.6006432 15.31277 
1 1 1    9  -14    7 o   31.195   11.079   81.475   69.207   0.0000   0.0000   81.475   69.207  ?   ?    31.195   11.079 0.000000 11.07905 
1 1 1    9  -14    8 o   36.818   8.9855  121.464   52.304  122.754   73.211  120.118   74.751   36.471   11.363   36.127   11.512 0.3441162 16.17543 
1 1 1    9  -14    9 o   35.583   9.1788  114.696   52.438  128.933   73.369   99.831   74.973   37.066   11.347   33.375   11.556 3.690876 16.19508 
1 1 1    9  -14   10 o   78.137   7.0022  521.591   86.343  591.822  135.966  474.129  111.772   79.648   10.996   72.106   9.9866 7.542374 14.85393 
1 1 1    9  -14   11 o   38.693   9.6045  140.397   58.998  189.172   83.660   92.139   83.214   43.575   11.763   32.035   12.025 11.53987 16.82153 
1 1 1    9  -14   12 o   37.484   11.773  142.267   78.410  133.892   81.850  235.672  273.342   36.335   12.081   42.294   19.088 -5.958076 22.58981 
1 1 1    9  -14   13 o   24.291   9.6777   41.762   56.340   54.166   74.327   25.009   86.379   27.056   10.997   25.685   11.201 1.371181 15.69712 
1 1 1    9  -14   14 o   23.764   9.6765   40.389   57.680   22.543   78.296   61.569   85.295   24.090   10.581   27.612   11.554 -3.521269 15.66664 
1 1 1    9  -14   15 o   41.568   11.526  194.234   79.089  224.697  106.787  157.223  117.705   41.464   13.799   34.539   13.909 6.925167 19.59305 
1 1 1    9  -13    0 o   79.108   6.2449  517.782   78.157  702.796  152.182  451.499   91.088   89.177   10.928   73.026   7.9485 16.15077 13.51264 
1 1 1    9  -13    1 o   49.070   6.8079  202.603   51.848  336.230   98.905  151.964   60.885   61.614   10.437   41.442   9.4239 20.17141 14.06177 
1 1 1    9  -13    2 o   43.592   7.0309  161.171   47.222  120.659   65.165  205.969   68.526   36.697   10.563   48.498   9.1951 -11.80111 14.00431 
1 1 1    9  -13    3 o   22.679   8.1265   38.107   37.314   83.577   56.994   3.9976   49.363   31.180   10.065   20.215   8.6379 10.96523 13.26312 
1 1 1    9  -13    4 o   58.080   6.2822  280.939   57.271  302.333   85.970  263.870   76.791   58.782   9.4929   55.055   9.0599 3.726154 13.12238 
1 1 1    9  -13    5 o   69.688   9.0789  420.424   98.519  442.810  104.636  245.590  292.427   71.329   9.4281   50.286   21.236 21.04274 23.23524 
1 1 1    9  -13    6 o   55.692   6.4496  259.642   56.231  236.160   75.804  288.372   83.849   51.686   9.5466   57.253   9.5159 -5.566994 13.47927 
1 1 1    9  -13    7 o   80.077   6.3945  533.768   80.993  521.502  113.351  546.562  115.769   77.342   9.3804   79.225   9.3410 -1.882782 13.23803 
1 1 1    9  -13    8 o   41.983   8.2203  153.882   53.076  201.122   76.896  110.895   73.353   47.036   10.514   35.142   11.425 11.89423 15.52617 
1 1 1    9  -13    9 f   42.836   8.3991  160.756   55.335  155.597   75.063  166.897   81.894   41.015   11.172   42.252   11.734 -1.236969 16.20139 
1 1 1    9  -13   10 o   40.296   8.8244  144.295   55.147  132.266   74.192  159.145   82.435   37.796   11.376   41.110   11.894 -3.314083 16.45844 
1 1 1    9  -13   11 o   56.645   7.5916  276.228   66.864  310.950   95.312  242.581   93.826   58.229   10.655   50.494   11.853 7.734989 15.93799 
1 1 1    9  -13   12 o   32.286   10.043   96.046   57.214  140.883   77.558   42.514   84.745   38.119   11.666   27.828   11.570 10.29084 16.42988 
1 1 1    9  -13   13 o   64.253   11.666  402.969  115.157  484.920  127.071   26.372  272.400   70.558   11.701   36.842   17.441 33.71629 21.00225 
1 1 1    9  -13   14 o   74.135   7.8666  488.737   91.600  550.606  135.486  436.649  124.317   74.290   11.831   65.443   12.363 8.846451 17.11145 
1 1 1    9  -13   15 o   90.065   8.4610  747.405  120.122  1009.67  213.432  625.816  145.323   93.231   14.851   77.209   12.206 16.02220 19.22345 
1 1 1    9  -13   16 o   24.875   10.507   44.170   71.597   42.972   90.697   46.151  116.633   26.042   11.414   27.642   12.473 -1.600311 16.90714 
1 1 1    9  -12    0 o   66.219   8.0661  370.173   83.435  372.002  263.849  369.970   87.948   58.812   21.533   65.978   8.5588 -7.165756 23.17202 
1 1 1    9  -12    1 o   60.687   6.1888  304.459   59.067  365.885   97.426  268.759   74.274   65.058   9.6839   56.079   8.5763 8.979565 12.93562 
1 1 1    9  -12    2 o   44.513   6.2740  165.321   43.309  135.509   59.466  198.997   63.203   39.228   9.5855   48.106   8.5503 -8.877945 12.84485 
1 1 1    9  -12    3 o   35.101   7.2574  105.399   39.290  126.575   58.636   88.143   52.930   37.879   9.6716   31.923   9.6086 5.955400 13.63324 
1 1 1    9  -12    4 o   84.825   6.0952  592.300   81.917  617.592  126.070  573.820  107.767   84.816   9.4811   82.399   8.3133 2.417267 12.60965 
1 1 1    9  -12    5 o   23.991   8.0188   46.159   36.050   37.330   48.122   57.451   54.423   23.985   9.1125   27.405   9.8149 -3.419201 13.39288 
1 1 1    9  -12    6 f   19.644   8.3613   4.4176   45.931   6.5800   46.569 -72.8884  278.449   19.995   8.4610   39.144   18.242 -19.14964 20.10896 
1 1 1    9  -12    7 o   84.893   6.8046  600.203   91.365  775.059  161.757  518.286  110.717   93.494   11.062   77.557   9.1246 15.93701 14.33930 
1 1 1    9  -12    8 o   32.138   8.5339   90.650   44.480   79.620   59.157  104.997   67.466   30.657   10.272   34.434   10.933 -3.776453 15.00152 
1 1 1    9  -12    9 o   33.129   8.8530   97.064   47.674  113.812   64.309   76.629   71.035   35.552   10.567   30.884   11.193 4.667973 15.39305 
1 1 1    9  -12   10 o   81.529   7.0023  558.037   90.175  531.745  120.502  591.497  135.942   77.656   9.9580   81.345   10.740 -3.688179 14.64626 
1 1 1    9  -12   11 o   46.794   8.4489  191.188   60.740  207.056   83.036  172.925   89.080   47.370   11.171   42.782   12.360 4.588524 16.66051 
1 1 1    9  -12   12 o   46.553   8.9487  191.962   64.033  278.433   94.607  118.862   86.986   54.936   11.177   36.182   12.452 18.75428 16.73239 
1 1 1    9  -12   13 o   60.262   7.7835  314.662   73.065  344.606  103.432  284.836  103.228   60.804   11.073   54.294   12.216 6.510056 16.48732 
1 1 1    9  -12   14 f   27.938   11.133   55.894   74.583   74.262   77.586 -167.7099  270.701   30.003   11.530   32.766   15.973 -2.763397 19.69972 
1 1 1    9  -12   15 o   64.537   8.2206  373.112   82.699  403.707  115.040  340.393  118.968   63.794   11.738   56.704   13.371 7.090969 17.79268 
1 1 1    9  -12   16 o   30.257   12.533   79.105   98.912   0.0000   0.0000   79.105   98.912  ?   ?    30.257   12.533 0.000000 12.53256 
1 1 1    9  -12   17 o   42.800   10.539  192.357   71.469  334.119  120.980  116.364   88.577   51.549   14.242   32.121   12.325 19.42805 18.83416 
1 1 1    9  -11    0 o   83.036   5.3798  561.987   70.868  552.638  100.614  571.192   99.836   81.365   7.8502   82.824   7.6435 -1.459190 10.95669 
1 1 1    9  -11    1 o  118.491   6.0645  1148.16  114.233  1131.69  163.332  1163.93  159.824  116.005   8.8951  117.877   8.5589 -1.872002 12.34413 
1 1 1    9  -11    2 o   48.023   8.3102  196.660   61.350   0.0000   0.0000  196.660   61.350  ?   ?    48.023   8.3102 0.000000 8.310219 
1 1 1    9  -11    3 o   82.270   6.2458  556.213   81.346  556.865  115.240  555.565  114.843   81.026   9.0726   80.941   9.0504 0.8435059E-01 12.81491 
1 1 1    9  -11    4 o   24.053   7.6052   47.522   32.671   19.876   43.069   84.995   50.142   21.017   8.4313   31.442   9.3270 -10.42504 12.57298 
1 1 1    9  -11    5 o   87.157   6.1134  623.900   84.449  585.074  114.627  669.990  124.890   83.127   8.7781   88.922   8.9259 -5.795204 12.51901 
1 1 1    9  -11    6 o   60.070   6.1417  298.157   58.018  323.063   83.205  274.587   80.941   61.524   8.7231   56.378   9.3272 5.146309 12.77064 
1 1 1    9  -11    7 o   81.774   6.1633  550.782   79.798  547.354  114.188  554.054  111.562   80.058   9.1042   80.719   8.8081 -0.6609650 12.66765 
1 1 1    9  -11    8 o   24.091   8.5716   43.592   41.444   49.850   53.738   34.407   65.106   26.308   9.7049   25.839   10.366 0.4689560 14.19997 
1 1 1    9  -11    9 o   85.529   6.8139  608.841   92.185  704.333  147.657  547.847  118.008   89.561   10.538   79.578   9.4840 9.983315 14.17723 
1 1 1    9  -11   10 o   46.651   7.6538  186.302   54.977  186.570   74.394  185.979   81.602   45.480   10.472   45.025   11.362 0.4558640 15.45199 
1 1 1    9  -11   11 o  108.005   7.5803  983.037  129.760  953.581  173.691  1020.24  195.203  103.739   10.648  106.250   11.713 -2.511230 15.82957 
1 1 1    9  -11   12 o   68.060   7.3052  391.624   78.062  446.956  115.206  344.655  106.143   70.740   10.532   61.534   11.228 9.205963 15.39439 
1 1 1    9  -11   13 o   76.163   7.3224  490.859   87.858  484.270  119.165  498.706  130.047   73.560   10.450   73.939   11.393 -0.3789597 15.45982 
1 1 1    9  -11   14 f   43.047   9.8233  169.385   65.959  187.383   85.982  143.647  102.821   44.170   11.926   38.722   13.525 5.448719 18.03211 
1 1 1    9  -11   15 o   29.982   10.619   79.553   63.537   62.231   79.550  110.072  105.590   29.005   11.517   34.730   13.422 -5.725491 17.68597 
1 1 1    9  -11   16 o   76.611   8.3162  524.886   99.988  591.903  141.740  458.499  141.072   77.399   11.859   65.609   13.912 11.79034 18.28092 
1 1 1    9  -11   17 o   82.582   14.267  769.775  181.126   0.0000   0.0000  769.775  181.126  ?   ?    82.582   14.267 0.000000 14.26674 
1 1 1    9  -10    0 o  133.829   9.9936  1509.70  211.785  1894.97  341.535  1269.00  269.953  145.415   14.937  119.194   14.498 26.22173 20.81618 
1 1 1    9  -10    1 o   55.841   5.4391  254.792   47.830  248.598   70.269  260.139   65.289   54.281   8.3864   55.838   7.5220 -1.557316 11.26549 
1 1 1    9  -10    2 o   45.830   5.8051  173.044   41.484  116.332   52.943  263.245   66.769   36.700   9.0913   56.121   7.6589 -19.42138 11.88739 
1 1 1    9  -10    3 o   85.087   5.6850  589.966   76.710  507.194   97.322  725.748  124.650   78.070   7.9255   93.258   8.4723 -15.18883 11.60146 
1 1 1    9  -10    4 o   25.599   9.2930   46.769   48.989   0.0000   0.0000   46.769   48.989  ?   ?    25.599   9.2930 0.000000 9.292952 
1 1 1    9  -10    5 f   89.183   6.4598  653.033   91.268  701.081  138.075  615.750  121.629   90.859   9.6764   85.415   9.0662 5.443832 13.26005 
1 1 1    9  -10    6 o   69.211   5.9020  392.910   64.531  376.555   88.285  411.673   94.560   66.780   8.4796   69.772   8.6848 -2.992851 12.13793 
1 1 1    9  -10    7 o  145.583   7.9053  1763.89  182.880  1871.39  312.388  1707.84  225.575  144.102   13.758  141.437   10.065 2.665237 17.04672 
1 1 1    9  -10    8 f   46.304   6.6985  179.505   48.035  153.646   62.521  216.763   75.046   41.844   9.5748   49.795   9.7977 -7.950432 13.69938 
1 1 1    9  -10    9 o  114.855   7.5546  1099.26  137.625  1311.28  244.882  1001.38  166.388  120.755   12.914  108.070   9.7580 12.68567 16.18630 
1 1 1    9  -10   10 f   65.408   6.7632  356.554   69.540  430.534  107.861  303.930   90.970   70.341   9.8866   58.839   10.054 11.50194 14.10088 
1 1 1    9  -10   11 o  102.212   11.196  927.089  179.548   0.0000   0.0000  927.089  179.548  ?   ?   102.212   11.196 0.000000 11.19634 
1 1 1    9  -10   12 o   84.206   7.3085  596.063   97.187  693.114  150.081  525.974  127.541   88.238   10.895   76.898   10.687 11.34019 15.26164 
1 1 1    9  -10   13 o  100.507   7.6260  852.716  121.342  864.157  169.136  840.582  174.181   98.393   10.964   96.488   11.547 1.905312 15.92290 
1 1 1    9  -10   14 o   22.003   9.3185   10.827   56.561   37.664   71.515 -33.9972   92.425   26.636   10.801   24.058   10.954 2.577349 15.38330 
1 1 1    9  -10   15 o  102.157   11.456  964.149  183.445  964.149  183.445   0.0000   0.0000  102.157   11.456  ?   ?  0.000000 11.45561 
1 1 1    9  -10   16 o   41.400   10.605  163.868   70.339  190.310   91.749  126.169  109.552   43.365   12.548   36.236   13.753 7.129478 18.61758 
1 1 1    9  -10   17 o   86.803   8.3703  674.526  114.453  673.523  153.057  675.799  172.383   82.320   12.010   79.682   14.078 2.638329 18.50538 
1 1 1    9  -10   18 o   38.751   11.883  164.044   80.424  197.870  103.936  113.568  126.963   40.688   13.616   32.991   13.966 7.696693 19.50473 
1 1 1    9   -9    0 o  101.013   5.8858  828.094   94.420  806.926  144.741  843.774  124.576   98.437   9.3300  101.326   7.7672 -2.889297 12.13996 
1 1 1    9   -9    1 o   76.797   5.5592  478.757   67.636  504.349  106.161  461.272   87.750   77.877   8.6949   74.853   7.4487 3.024635 11.44921 
1 1 1    9   -9    2 o   68.162   7.2231  382.605   77.332  372.165   85.276  430.941  183.489   66.928   8.1570   68.267   16.933 -1.338547 18.79563 
1 1 1    9   -9    3 f   70.197   5.4392  400.354   60.425  357.613   81.610  452.216   89.897   65.621   7.9600   73.970   7.7338 -8.348648 11.09830 
1 1 1    9   -9    4 o   63.475   5.8506  329.014   58.567  367.368   87.054  297.300   79.161   66.319   8.4194   59.504   8.5892 6.814537 12.02748 
1 1 1    9   -9    5 o   67.714   8.4532  383.677   89.310   0.0000   0.0000  383.677   89.310  ?   ?    67.714   8.4532 0.000000 8.453176 
1 1 1    9   -9    6 o  129.800   7.5195  1387.97  155.012  1594.18  281.915  1298.60  185.585  134.765   13.288  124.414   9.4220 10.35096 16.28948 
1 1 1    9   -9    7 o   36.083   7.4778  110.806   41.623  126.819   56.833   92.280   61.129   38.203   9.3928   33.015   10.399 5.187561 14.01283 
1 1 1    9   -9    8 o   45.527   6.7774  173.330   47.715  127.551   59.656  254.622   79.496   38.176   9.7595   54.341   9.5186 -16.16455 13.63277 
1 1 1    9   -9    9 o   25.100   9.4891   41.200   52.020   41.200   52.020   0.0000   0.0000   25.100   9.4891  ?   ?  0.000000 9.489086 
1 1 1    9   -9   10 o  115.061   7.6374  1102.74  139.370  1122.67  199.248  1083.65  195.017  113.445   11.156  111.475   11.116 1.970123 15.74869 
1 1 1    9   -9   11 o   90.905   7.1090  687.550  102.257  708.723  144.461  666.287  144.766   90.389   10.198   87.332   10.611 3.056580 14.71701 
1 1 1    9   -9   12 o   60.913   11.284  333.794  105.600   0.0000   0.0000  333.794  105.600  ?   ?    60.913   11.284 0.000000 11.28448 
1 1 1    9   -9   13 o   57.184   7.8358  278.894   69.590  323.145   98.859  235.428   97.978   60.067   10.711   50.222   12.323 9.844204 16.32780 
1 1 1    9   -9   14 o   58.358   8.2387  292.685   74.555  338.509  105.083  246.240  105.793   61.119   11.192   50.909   12.987 10.21012 17.14387 
1 1 1    9   -9   15 o  101.674   7.8912  878.479  126.970  1000.73  199.598  795.382  164.558  104.298   12.230   93.883   11.211 10.41576 16.59114 
1 1 1    9   -9   16 o   42.022   10.288  164.185   68.398  181.124   89.882  140.883  105.425   43.006   12.413   38.262   13.665 4.743858 18.46119 
1 1 1    9   -9   17 o   63.198   9.0124  360.334   88.274  428.502  123.411  288.920  126.316   66.086   12.156   51.495   14.670 14.59146 19.05150 
1 1 1    9   -9   19 o   53.241   11.564  301.261   95.395  365.011  132.848  233.396  137.068   53.677   14.958   40.942   15.421 12.73508 21.48360 
1 1 1    9   -8    0 o  123.492   6.2648  1234.68  122.995  1082.84  158.740  1462.77  194.557  114.809   8.7340  133.327   9.2051 -18.51767 12.68925 
1 1 1    9   -8    1 o  147.317   7.3325  1760.92  172.295  1892.53  312.303  1703.33  206.577  149.377   13.245  143.990   9.0405 5.386459 16.03631 
1 1 1    9   -8    2 o   64.627   5.4558  338.699   55.714  348.102   82.182  330.702   75.788   64.891   8.1176   63.350   7.6558 1.541592 11.15829 
1 1 1    9   -8    3 o   59.252   7.1314  288.783   66.044  268.352   70.616  431.428  186.590   56.860   8.0081   68.895   17.068 -12.03530 18.85318 
1 1 1    9   -8    4 o  173.783   8.3079  2469.83  230.285  2663.20  429.840  2391.99  272.727  174.563   15.602  169.742   10.119 4.820862 18.59661 
1 1 1    9   -8    5 o   99.592   9.6120  826.762  150.791  826.762  150.791   0.0000   0.0000   99.592   9.6120  ?   ?  0.000000 9.611985 
1 1 1    9   -8    6 o   62.947   8.9519  332.819   87.346   0.0000   0.0000  332.819   87.346  ?   ?    62.947   8.9519 0.000000 8.951868 
1 1 1    9   -8    7 o   60.609   6.2173  301.377   59.253  335.989   86.388  270.628   81.424   63.193   8.8104   56.405   9.3798 6.787724 12.86876 
1 1 1    9   -8    8 o   24.191   8.2309   45.275   37.989   39.810   48.908   53.589   60.318   24.649   9.2254   27.785   10.276 -3.136396 13.80921 
1 1 1    9   -8    9 o   29.410   8.5723   73.569   42.679   75.213   55.267   71.141   67.175   30.228   9.9210   30.525   10.907 -0.2965012 14.74434 
1 1 1    9   -8   10 o   27.491   9.9135   56.109   55.616   56.109   55.616   0.0000   0.0000   27.491   9.9135  ?   ?  0.000000 9.913494 
1 1 1    9   -8   11 o   55.971   7.1935  262.365   62.734  274.530   86.101  248.598   91.591   56.117   9.9853   52.784   11.224 3.333599 15.02305 
1 1 1    9   -8   12 o   71.205   7.0413  422.717   78.922  408.341  104.656  441.671  120.170   68.600   9.8471   70.709   11.014 -2.109535 14.77382 
1 1 1    9   -8   13 f   41.441   9.1722  151.149   59.024  172.181   79.033  124.624   88.756   43.489   11.293   37.507   12.582 5.982487 16.90677 
1 1 1    9   -8   14 o   24.312   9.7004   31.594   56.682   81.294   74.378 -37.2571   87.543   31.749   11.462   23.350   10.642 8.399048 15.64088 
1 1 1    9   -8   15 o   21.220   9.1595   1.6866   56.567   12.966   72.131 -16.3320   91.166   24.595   10.474   25.068   11.191 -0.4730511 15.32768 
1 1 1    9   -8   16 o   33.808   12.162   98.285   83.652   98.285   83.652   0.0000   0.0000   33.808   12.162  ?   ?  0.000000 12.16200 
1 1 1    9   -8   17 f   56.998   12.048  314.771  106.101  314.771  106.101   0.0000   0.0000   56.998   12.048  ?   ?  0.000000 12.04766 
1 1 1    9   -8   18 o   39.113   14.571  163.401  121.727   0.0000   0.0000  163.401  121.727  ?   ?    39.113   14.571 0.000000 14.57093 
1 1 1    9   -8   19 o   69.487   9.6803  463.109  104.375  577.189  152.895  363.548  142.835   71.849   13.844   53.454   15.711 18.39442 20.94025 
1 1 1    9   -7    0 o  254.527   11.064  5323.32  449.169  4985.77  660.068  5614.42  612.985  240.775   17.303  257.905   14.966 -17.12924 22.87698 
1 1 1    9   -7    1 o  238.430   10.394  4655.94  395.291  4286.64  557.125  5030.32  560.946  224.637   15.647  244.502   14.448 -19.86423 21.29702 
1 1 1    9   -7    2 o  115.614   6.5666  1081.19  120.592  1172.26  207.716  1034.88  148.109  118.908   11.080  112.628   8.3031 6.279785 13.84547 
1 1 1    9   -7    3 o   46.422   5.8711  176.159   42.501  180.311   60.369  172.079   59.844   46.412   8.4669   45.285   8.5996 1.126354 12.06820 
1 1 1    9   -7    4 o  164.482   10.064  2229.61  262.771  2609.54  444.170  2025.04  325.925  173.691   16.220  154.861   13.325 18.83049 20.99170 
1 1 1    9   -7    5 o   54.471   6.0701  242.300   51.842  239.574   70.507  245.508   76.488   53.563   8.5395   54.055   9.2011 -0.4914398 12.55316 
1 1 1    9   -7    6 o  129.895   7.8871  1380.53  162.636  1454.35  247.327  1324.28  215.873  131.244   11.946  125.799   10.865 5.445091 16.14768 
1 1 1    9   -7    7 f   84.567   6.4343  583.085   86.138  687.912  140.900  520.527  108.848   90.615   9.9102   79.126   8.7721 11.48887 13.23491 
1 1 1    9   -7    8 o  139.507   8.3970  1607.91  185.978  1765.71  301.762  1511.26  236.161  142.494   13.436  133.455   11.198 9.038589 17.49036 
1 1 1    9   -7    9 o  123.247   7.8095  1254.37  152.727  1435.66  257.509  1156.00  189.691  128.379   12.744  116.844   10.283 11.53490 16.37537 
1 1 1    9   -7   10 o   23.139   9.3520   22.746   53.420   22.746   53.420   0.0000   0.0000   23.139   9.3520  ?   ?  0.000000 9.351969 
1 1 1    9   -7   11 o   76.113   6.9042  479.442   82.906  610.032  136.609  403.301  104.313   84.127   10.402   68.487   9.8310 15.64085 14.31286 
1 1 1    9   -7   12 o   92.934   7.3020  717.471  107.368  920.250  188.675  620.356  130.571  102.246   11.785   85.026   9.8077 17.22034 15.33208 
1 1 1    9   -7   13 o   90.641   10.895  720.510  154.362   0.0000   0.0000  720.510  154.362  ?   ?    90.641   10.895 0.000000 10.89534 
1 1 1    9   -7   14 o  122.097   8.3188  1260.32  161.041  1771.40  338.931  1111.29  183.021  135.259   16.021  112.968   10.269 22.29057 19.03016 
1 1 1    9   -7   15 o   31.685   10.469   86.078   61.504  124.136   83.211   40.249   91.312   37.195   12.172   29.235   12.070 7.960447 17.14162 
1 1 1    9   -7   16 o   32.027   12.044   79.302   83.550   79.302   83.550   0.0000   0.0000   32.027   12.044  ?   ?  0.000000 12.04400 
1 1 1    9   -7   17 o   54.636   9.4099  267.401   79.045  308.512  108.090  220.145  115.889   56.698   12.306   46.448   14.267 10.24987 18.84115 
1 1 1    9   -7   18 o   65.696   9.1872  389.249   93.636  455.247  132.696  323.795  132.147   67.762   12.745   54.794   14.780 12.96844 19.51659 
1 1 1    9   -7   19 o   37.462   11.800  144.718   78.706  163.320  103.968  119.746  120.458   38.564   13.592   34.697   14.036 3.867439 19.53860 
1 1 1    9   -6    0 o  292.826   15.729  7179.13  731.959   0.0000   0.0000  7179.13  731.959  ?   ?   292.826   15.729 0.000000 15.72909 
1 1 1    9   -6    1 o  156.566   7.2073  1974.57  179.986  1774.65  242.174  2221.25  269.014  147.306   10.373  164.914   10.278 -17.60864 14.60305 
1 1 1    9   -6    2 o  168.667   7.8258  2296.81  210.537  3018.45  526.968  2159.74  229.663  187.967   17.788  163.047   8.8643 24.92026 19.87447 
1 1 1    9   -6    3 o  167.029   9.4356  2274.35  250.352  2263.23  350.122  2285.99  358.114  164.806   13.436  165.504   13.689 -0.6979828 19.18106 
1 1 1    9   -6    4 o   66.899   8.5042  368.507   88.694  368.507   88.694   0.0000   0.0000   66.899   8.5042  ?   ?  0.000000 8.504230 
1 1 1    9   -6    5 o  127.949   7.7794  1331.15  158.009  1455.17  253.087  1251.93  202.274  132.030   12.154  123.142   10.395 8.887848 15.99362 
1 1 1    9   -6    6 o   69.091   6.2714  388.240   68.358  495.813  112.767  325.746   85.951   77.328   9.3314   62.603   8.8548 14.72457 12.86400 
1 1 1    9   -6    7 o  116.270   10.730  1129.18  196.752   0.0000   0.0000  1129.18  196.752  ?   ?   116.270   10.730 0.000000 10.73029 
1 1 1    9   -6    8 o   80.716   6.3873  531.114   81.561  628.729  133.087  472.401  103.215   86.667   9.7997   75.370   8.7485 11.29733 13.13658 
1 1 1    9   -6    9 o   85.648   6.6389  600.225   89.985  680.514  141.081  545.159  116.837   89.847   10.015   80.643   9.2508 9.204262 13.63366 
1 1 1    9   -6   10 o  128.887   8.0734  1374.86  165.135  1706.36  310.235  1243.80  195.065  138.598   14.236  121.276   10.178 17.32207 17.50011 
1 1 1    9   -6   11 o   59.478   7.1658  294.381   66.612  371.108  100.977  235.265   88.634   65.731   9.9419   51.632   11.093 14.09910 14.89631 
1 1 1    9   -6   12 o   97.344   7.2864  785.066  112.313  920.250  184.199  705.065  141.701  102.768   11.431   90.778   9.9495 11.99016 15.15461 
1 1 1    9   -6   13 o  164.562   15.350  2521.75  398.269   0.0000   0.0000  2521.75  398.269  ?   ?   164.562   15.350 0.000000 15.35047 
1 1 1    9   -6   14 o   81.415   7.3589  554.234   94.528  698.561  157.247  472.563  118.288   88.835   11.358   73.486   10.381 15.34853 15.38692 
1 1 1    9   -6   15 o   51.691   8.9495  232.187   71.115  320.299  107.800  164.296   94.626   59.313   11.810   42.107   12.885 17.20631 17.47866 
1 1 1    9   -6   16 o   68.634   11.500  425.413  121.438  425.413  121.438   0.0000   0.0000   68.634   11.500  ?   ?  0.000000 11.49973 
1 1 1    9   -6   17 o   38.658   11.012  138.206   71.178  162.263   93.982  105.845  109.003   41.222   12.879   35.732   13.681 5.489555 18.78979 
1 1 1    9   -6   18 o   94.929   13.130  883.668  193.485   0.0000   0.0000  883.668  193.485  ?   ?    94.929   13.130 0.000000 13.13013 
1 1 1    9   -6   19 o   64.023   14.676  446.143  146.668   0.0000   0.0000  446.143  146.668  ?   ?    64.023   14.676 0.000000 14.67615 
1 1 1    9   -6   20 o   47.112   12.455  243.311   95.012  371.271  138.560  129.745  130.534   54.547   15.303   34.340   14.325 20.20683 20.96171 
1 1 1    9   -5    0 o  129.126   6.2545  1337.94  128.818  1183.64  168.705  1553.69  199.492  120.777   8.8184  138.391   9.0880 -17.61357 12.66318 
1 1 1    9   -5    1 o   54.100   8.4088  241.444   70.204   0.0000   0.0000  241.444   70.204  ?   ?    54.100   8.4088 0.000000 8.408762 
1 1 1    9   -5    2 o   99.105   6.6070  792.403  103.841  869.848  163.555  740.102  134.406  103.104   10.074   95.299   8.9470 7.805664 13.47352 
1 1 1    9   -5    3 o   61.184   6.0388  303.327   58.163  371.352   91.220  256.727   75.501   67.252   8.7084   55.709   8.7882 11.54293 12.37215 
1 1 1    9   -5    4 o  103.276   6.8622  862.033  112.397  1027.56  194.690  779.286  137.654  111.687   11.075   97.713   8.9310 13.97411 14.22727 
1 1 1    9   -5    5 o  103.626   6.9516  869.235  114.235  1037.31  197.374  784.570  140.082  112.006   11.198   97.909   9.0731 14.09718 14.41233 
1 1 1    9   -5    6 o   96.679   6.8859  758.054  105.489  1129.99  225.631  654.012  119.335  116.223   12.361   89.368   8.4731 26.85522 14.98627 
1 1 1    9   -5    7 o   42.721   10.220  155.841   68.703   0.0000   0.0000  155.841   68.703  ?   ?    42.721   10.220 0.000000 10.21967 
1 1 1    9   -5    8 o  103.710   7.0231  876.325  115.491  1098.29  210.887  781.237  138.030  114.118   11.754   97.229   9.0026 16.88902 14.80550 
1 1 1    9   -5    9 o   96.298   6.9232  757.688  105.629  1003.17  199.437  661.979  124.530  108.638   11.694   89.289   8.8610 19.34904 14.67175 
1 1 1    9   -5   10 o   74.818   6.8086  459.803   80.362  635.558  141.842  376.717   97.525   86.491   10.497   66.756   9.4210 19.73417 14.10457 
1 1 1    9   -5   11 o   75.089   9.6176  478.660  112.542  478.660  112.542   0.0000   0.0000   75.089   9.6176  ?   ?  0.000000 9.617569 
1 1 1    9   -5   12 o   72.170   7.0483  431.439   80.100  564.507  133.158  355.987  100.269   80.919   10.569   64.229   10.123 16.69050 14.63492 
1 1 1    9   -5   13 o   96.140   11.075  803.268  166.727   0.0000   0.0000  803.268  166.727  ?   ?    96.140   11.075 0.000000 11.07506 
1 1 1    9   -5   14 o  145.678   9.0230  1797.31  208.626  2486.79  458.967  1617.76  234.222  157.696   18.605  136.429   10.853 21.26688 21.53954 
1 1 1    9   -5   15 o  125.100   12.472  1408.83  245.546  1408.83  245.546   0.0000   0.0000  125.100   12.472  ?   ?  0.000000 12.47211 
1 1 1    9   -5   16 f   73.780   8.1246  461.943   94.027  792.619  185.406  347.451  109.097   93.145   12.819   62.074   11.440 31.07063 17.18173 
1 1 1    9   -5   17 o   27.677   10.623   52.898   65.817   83.245   89.234   16.690   97.470   32.758   12.418   27.951   12.044 4.807301 17.29908 
1 1 1    9   -5   18 o   36.916   14.015  124.624  113.783   0.0000   0.0000  124.624  113.783  ?   ?    36.916   14.015 0.000000 14.01517 
1 1 1    9   -5   19 o   64.918   9.7721  387.560   98.049  508.739  147.563  291.765  131.200   70.438   13.627   51.292   15.053 19.14598 20.30476 
1 1 1    9   -5   20 o   34.383   12.516  125.802   88.946  213.641  120.714   21.462  131.564   41.791   14.652   28.621   13.046 13.16933 19.61798 
1 1 1    9   -4    0 o  101.475   6.6173  829.589  106.518  980.408  183.632  753.109  130.765  109.534   10.645   96.317   8.6024 13.21746 13.68650 
1 1 1    9   -4    1 o  106.039   9.7990  916.186  163.860   0.0000   0.0000  916.186  163.860  ?   ?   106.039   9.7990 0.000000 9.798977 
1 1 1    9   -4    2 o   26.387   7.5423   57.313   33.333   50.557   45.788   64.930   48.619   26.238   9.0337   28.769   9.2967 -2.531420 12.96289 
1 1 1    9   -4    3 o  143.969   8.3503  1676.16  190.927  1882.77  321.977  1564.10  237.113  150.990   13.512  138.401   10.827 12.58994 17.31506 
1 1 1    9   -4    4 o  239.205   12.587  4696.30  478.560  5952.36  1010.34  4332.98  543.383  259.419   24.716  228.387   15.000 31.03226 28.91170 
1 1 1    9   -4    5 o  180.400   14.587  2714.41  416.134  2714.41  416.134   0.0000   0.0000  180.400   14.587  ?   ?  0.000000 14.58685 
1 1 1    9   -4    6 f  339.237   17.835  9842.57  961.645 13015.20  2214.12  9104.95  1067.60  344.990   41.043  322.260   20.882 22.72943 46.04960 
1 1 1    9   -4    7 o  177.570   9.8305  2585.77  277.341  3450.94  610.491  2360.78  311.321  197.565   19.633  168.713   11.640 28.85175 22.82450 
1 1 1    9   -4    8 o   60.907   6.3901  302.780   61.154  361.353   93.657  259.247   80.743   65.874   9.1618   55.534   9.4542 10.34044 13.16515 
1 1 1    9   -4    9 f   39.153   7.7400  129.097   46.623  159.012   66.114   99.504   65.757   43.075   9.8386   34.575   10.768 8.499287 14.58613 
1 1 1    9   -4   10 o   42.984   7.7598  155.538   51.244  195.512   73.055  116.820   71.898   47.684   9.9281   37.007   11.212 10.67609 14.97603 
1 1 1    9   -4   11 o   98.116   10.175  815.381  156.923  815.381  156.923   0.0000   0.0000   98.116   10.175  ?   ?  0.000000 10.17511 
1 1 1    9   -4   12 o   62.530   7.1480  324.702   70.010  381.595  104.288  278.026   94.460   66.622   10.134   56.360   10.902 10.26152 14.88419 
1 1 1    9   -4   13 o   85.358   7.4564  605.088  100.498  825.136  181.797  508.251  120.600   96.946   12.014   76.929   10.070 20.01764 15.67654 
1 1 1    9   -4   14 o   59.836   11.116  317.291  102.188  317.291  102.188   0.0000   0.0000   59.836   11.116  ?   ?  0.000000 11.11620 
1 1 1    9   -4   15 o   68.020   7.9266  390.809   84.386  492.074  130.620  318.267  110.554   74.415   11.365   59.162   12.123 15.25308 16.61735 
1 1 1    9   -4   16 o  136.780   9.0025  1592.33  195.307  2468.09  473.623  1412.89  214.384  153.749   19.771  127.220   10.663 26.52930 22.46350 
1 1 1    9   -4   17 o   55.297   9.3073  267.825   79.175  274.368  107.997  260.223  116.417   54.033   12.739   51.964   13.810 2.069233 18.78784 
1 1 1    9   -4   18 o   24.590   10.435   18.498   71.150   26.494   93.842   7.6872  109.119   27.835   11.902   28.154   12.423 -0.3195648 17.20469 
1 1 1    9   -4   19 o   56.301   11.054  301.350   95.726  420.372  140.487  198.195  130.788   63.544   14.217   42.751   15.225 20.79267 20.83083 
1 1 1    9   -4   20 o   82.619   10.178  655.384  131.293  1140.56  260.757  490.611  151.961   94.451   17.965   65.227   14.929 29.22382 23.35838 
1 1 1    9   -3    0 o  168.720   9.2144  2300.42  247.032  3184.29  569.718  2095.76  274.144  194.992   18.541  160.627   10.762 34.36452 21.43838 
1 1 1    9   -3    1 o   43.435   6.1771  154.166   41.589  214.779   63.523  108.690   55.022   51.081   8.0642   36.062   9.4511 15.01826 12.42398 
1 1 1    9   -3    2 o   72.896   6.0462  428.702   69.666  543.533  118.427  367.938   86.148   81.591   9.2643   67.140   8.2159 14.45128 12.38253 
1 1 1    9   -3    3 o  150.839   8.5634  1838.83  205.178  2533.13  459.276  1665.72  229.336  174.135   16.742  143.161   10.108 30.97394 19.55696 
1 1 1    9   -3    4 o   92.072   6.4947  683.712   94.767  740.428  144.751  641.167  125.370   95.213   9.6654   88.684   8.9871 6.529167 13.19806 
1 1 1    9   -3    5 o   94.966   9.3664  736.688  140.029  736.688  140.029   0.0000   0.0000   94.966   9.3664  ?   ?  0.000000 9.366448 
1 1 1    9   -3    6 o  122.557   7.6008  1216.06  147.848  1342.17  238.458  1137.31  188.441  127.459   11.866  117.820   10.126 9.639084 15.59899 
1 1 1    9   -3    7 o  107.690   7.1845  940.281  122.699  1251.12  240.436  830.827  142.675  122.429   12.487  100.727   8.9745 21.70168 15.37776 
1 1 1    9   -3    8 o  154.531   8.9160  1954.20  218.827  2473.78  437.797  1781.16  252.653  169.023   16.447  146.593   10.883 22.42953 19.72204 
1 1 1    9   -3    9 o   80.738   6.7000  531.406   85.503  754.248  160.574  443.216  101.015   94.810   10.812   73.075   8.8468 21.73427 13.96989 
1 1 1    9   -3   10 o   66.792   6.6139  365.573   69.535  388.749   98.702  342.736   97.976   68.033   9.3424   63.581   9.9905 4.451942 13.67806 
1 1 1    9   -3   11 o  134.980   12.234  1568.17  260.540  1568.17  260.540   0.0000   0.0000  134.980   12.234  ?   ?  0.000000 12.23441 
1 1 1    9   -3   12 o   38.369   9.2576  127.544   56.005  185.270   79.513   70.710   78.897   45.845   11.012   31.550   11.735 14.29536 16.09266 
1 1 1    9   -3   13 o   50.322   12.691  229.250  101.852   0.0000   0.0000  229.250  101.852  ?   ?    50.322   12.691 0.000000 12.69148 
1 1 1    9   -3   14 o   66.113   8.2670  369.109   85.272  565.401  142.860  260.467  106.282   80.173   11.501   53.450   12.661 26.72295 17.10490 
1 1 1    9   -3   15 o   53.670   9.1646  249.214   75.638  381.595  116.530  152.833   99.430   65.338   11.607   41.115   13.296 24.22350 17.64931 
1 1 1    9   -3   16 o   66.745   8.5304  379.871   88.737  480.286  134.671  302.821  117.967   73.074   11.969   57.005   13.229 16.06889 17.84013 
1 1 1    9   -3   17 o   41.278   14.257  156.654  114.089   0.0000   0.0000  156.654  114.089  ?   ?    41.278   14.257 0.000000 14.25701 
1 1 1    9   -3   18 o   35.424   11.748  115.295   77.424  152.752  101.745   63.767  119.335   39.829   13.471   32.799   13.691 7.029793 19.20638 
1 1 1    9   -3   19 o   68.043   10.045  424.024  105.737  568.328  161.356  315.422  139.980   74.670   14.064   53.568   15.499 21.10142 20.92889 
1 1 1    9   -3   20 o   67.449   10.857  445.390  112.835  739.371  191.971  290.220  139.470   79.911   15.621   48.255   15.757 31.65548 22.18767 
1 1 1    9   -2    0 o  142.572   8.3163  1639.13  188.295  1656.78  267.604  1621.82  264.993  142.534   11.879  141.008   11.893 1.526169 16.80945 
1 1 1    9   -2    1 o  219.703   11.845  3923.00  413.539  3794.81  544.293  4098.04  636.031  214.415   16.031  221.834   18.134 -7.418549 24.20425 
1 1 1    9   -2    2 o  111.926   7.1986  1009.45  127.831  1180.39  216.383  917.812  158.433  120.193   11.424  106.297   9.4429 13.89570 14.82172 
1 1 1    9   -2    3 o  133.510   7.9707  1438.35  168.963  1479.55  247.402  1402.32  231.308  134.543   11.643  131.087   11.169 3.456085 16.13451 
1 1 1    9   -2    4 o  198.272   10.870  3196.96  342.437  3342.00  523.347  3088.37  452.830  200.244   16.534  193.280   14.801 6.963409 22.19078 
1 1 1    9   -2    5 o  218.725   17.320  4019.19  599.300  4019.19  599.300   0.0000   0.0000  218.725   17.320  ?   ?  0.000000 17.31990 
1 1 1    9   -2    6 o  160.643   9.2025  2096.99  234.812  2186.81  354.346  2026.66  313.536  162.205   13.828  156.630   12.658 5.575256 18.74695 
1 1 1    9   -2    7 o   89.701   6.6760  651.608   94.834  713.763  144.290  604.341  125.828   93.102   9.8669   85.732   9.3534 7.369324 13.59568 
1 1 1    9   -2    8 o  123.705   7.7762  1245.36  152.652  1556.78  286.470  1121.86  180.399  135.842   13.396  116.700   9.7818 19.14169 16.58710 
1 1 1    9   -2    9 o  185.157   10.420  2840.77  306.475  3355.82  566.287  2627.43  364.463  193.751   18.551  176.173   13.063 17.57782 22.68901 
1 1 1    9   -2   10 o  157.663   9.2753  2056.97  232.225  2424.19  418.279  1893.34  279.210  165.488   16.048  149.581   11.798 15.90678 19.91854 
1 1 1    9   -2   11 o  144.839   12.868  1813.67  294.180  1813.67  294.180   0.0000   0.0000  144.839   12.868  ?   ?  0.000000 12.86796 
1 1 1    9   -2   12 o   77.729   7.3416  499.666   89.943  655.313  147.416  407.365  113.521   87.435   10.800   68.739   10.702 18.69630 15.20453 
1 1 1    9   -2   14 o   31.458   10.451   82.056   61.257  115.438   80.823   36.997   93.902   36.618   11.997   29.708   12.250 6.910530 17.14574 
1 1 1    9   -2   15 o   23.484   9.8099   15.539   61.339   52.150   79.242 -39.1919   96.886   29.346   11.545   24.792   11.259 4.553827 16.12622 
1 1 1    9   -2   16 o   82.828   12.608  619.950  161.311   0.0000   0.0000  619.950  161.311  ?   ?    82.828   12.608 0.000000 12.60798 
1 1 1    9   -2   17 o   83.092   8.5642  588.920  111.877  736.688  174.392  485.570  145.845   89.964   12.490   72.348   13.122 17.61585 18.11586 
1 1 1    9   -2   18 o   28.978   11.455   56.519   78.372   58.605   99.453   53.101  127.302   30.954   12.667   32.735   13.927 -1.781488 18.82540 
1 1 1    9   -2   19 o   45.895   12.808  211.628   97.327  351.760  133.969   55.004  141.633   57.916   14.527   33.051   14.380 24.86499 20.44056 
1 1 1    9   -2   20 o   79.695   9.9111  600.553  123.264  848.711  207.390  465.003  153.275   85.728   15.747   63.235   15.351 22.49281 21.99163 
1 1 1    9   -1    0 o  262.733   13.364  5624.72  558.195  5189.01  611.756  7791.24  1364.14  251.482   15.324  298.264   29.043 -46.78157 32.83754 
1 1 1    9   -1    1 o  292.041   22.831  7230.31  1055.04   0.0000   0.0000  7230.31  1055.04  ?   ?   292.041   22.831 0.000000 22.83121 
1 1 1    9   -1    2 o  143.343   8.4212  1657.86  191.693  1571.42  241.361  1805.54  315.475  138.976   10.978  148.319   13.483 -9.342590 17.38645 
1 1 1    9   -1    3 o  136.928   8.1276  1512.92  176.715  1389.32  207.967  1834.00  335.180  130.786   10.046  149.112   14.267 -18.32677 17.44913 
1 1 1    9   -1    4 o  224.863   12.133  4125.73  433.548  3919.19  545.674  4479.31  713.964  217.422   15.844  230.236   19.629 -12.81361 25.22575 
1 1 1    9   -1    5 o  237.369   12.841  4621.10  484.348  4477.69  638.802  4815.06  742.857  230.964   17.469  237.927   19.753 -6.963440 26.36993 
1 1 1    9   -1    6 o  186.620   10.399  2840.38  308.310  2704.66  391.919  3060.73  499.386  180.629   13.705  190.574   16.594 -9.944901 21.52244 
1 1 1    9   -1    7 o  195.817   16.128  3251.77  499.251   0.0000   0.0000  3251.77  499.251  ?   ?   195.817   16.128 0.000000 16.12807 
1 1 1    9   -1    8 o  171.817   9.8640  2423.80  269.191  2412.81  374.236  2435.57  387.497  169.005   14.009  169.491   14.472 -0.4853363 20.14209 
1 1 1    9   -1    9 o  135.068   8.3486  1493.49  178.977  1508.82  252.132  1477.93  254.104  133.998   11.921  132.474   12.162 1.523972 17.02997 
1 1 1    9   -1   10 o  171.135   9.9886  2435.12  271.468  2381.92  364.466  2501.42  406.848  166.154   13.880  168.986   15.259 -2.832825 20.62709 
1 1 1    9   -1   11 o   69.626   7.5680  401.129   82.693  425.250  109.177  368.669  126.652   70.828   9.9375   64.682   12.729 6.146149 16.14903 
1 1 1    9   -1   12 o  136.029   12.453  1605.56  267.192  1605.56  267.192   0.0000   0.0000  136.029   12.453  ?   ?  0.000000 12.45291 
1 1 1    9   -1   13 o   88.184   12.298  682.709  168.273   0.0000   0.0000  682.709  168.273  ?   ?    88.184   12.298 0.000000 12.29822 
1 1 1    9   -1   14 o   82.647   8.0723  571.885  105.053  655.150  151.701  495.163  145.619   86.689   11.236   74.320   12.743 12.36901 16.98867 
1 1 1    9   -1   15 o   99.901   8.2514  838.382  130.305  834.078  174.306  843.834  196.188   97.456   11.430   96.743   13.047 0.7135773 17.34576 
1 1 1    9   -1   16 o   34.741   11.725  102.674   77.089  149.906   96.427   19.023  128.326   40.773   13.084   31.861   13.774 8.912388 18.99787 
1 1 1    9   -1   17 o   62.354   10.128  342.652   97.272  339.972  124.787  346.801  155.289   60.106   13.362   58.781   16.092 1.325253 20.91680 
1 1 1    9   -1   18 o   26.933   11.306   29.575   82.090   16.600  100.948   54.906  141.049   28.019   12.165   33.844   14.535 -5.825100 18.95394 
1 1 1    9   -1   19 o   74.399   10.302  508.047  118.973  593.529  162.202  408.503  175.035   76.857   13.736   59.092   17.399 17.76421 22.16756 
1 1 1    9   -1   20 o   46.241   12.485  226.173   94.243  332.087  139.594  137.469  127.751   52.488   15.561   36.053   14.500 16.43470 21.26958 
1 1 1    9    0    0 o  106.609   7.1412  915.363  120.729  819.446  134.865  1302.33  270.886  100.632   8.4813  125.833   13.719 -25.20187 16.12889 
1 1 1    9    0    1 o  305.278   15.443  7645.09  749.498  7064.47  822.110 10503.21  1824.00  292.140   17.727  340.827   34.006 -48.68646 38.34942 
1 1 1    9    0    2 o  136.306   8.1830  1498.52  177.083  1368.99  202.463  1920.17  365.294  129.927   9.8428  152.424   15.229 -22.49710 18.13304 
1 1 1    9    0    3 o  176.930   9.7151  2533.63  273.118  2319.32  304.650  3411.10  616.451  168.794   11.382  201.262   19.445 -32.46780 22.53152 
1 1 1    9    0    4 o  186.266   14.868  2868.06  438.038  2868.06  438.038   0.0000   0.0000  186.266   14.868  ?   ?  0.000000 14.86774 
1 1 1    9    0    5 o  195.888   10.633  3123.10  330.983  2872.94  375.446  3995.61  701.159  187.068   12.657  215.974   20.604 -28.90660 24.18114 
1 1 1    9    0    6 o  124.376   7.8745  1252.69  155.410  1156.82  185.071  1481.99  286.206  118.991   9.8395  133.415   13.641 -14.42491 16.81972 
1 1 1    9    0    7 f  137.175   12.726  1567.35  275.259   0.0000   0.0000  1567.35  275.259  ?   ?   137.175   12.726 0.000000 12.72552 
1 1 1    9    0    8 o  106.159   7.4352  916.768  125.103  861.719  154.226  1022.68  213.921  102.248   9.5679  110.329   12.369 -8.081665 15.63769 
1 1 1    9    0    9 o  126.735   8.0754  1313.72  162.390  1208.84  191.439  1582.80  306.638  120.733   10.032  135.671   14.390 -14.93810 17.54152 
1 1 1    9    0   10 o  179.393   10.447  2686.46  297.625  2555.89  373.995  2911.96  491.488  172.214   13.729  180.029   17.330 -7.814835 22.10953 
1 1 1    9    0   11 o   68.293   7.6459  386.399   81.856  345.500   93.968  515.080  166.681   63.881   9.5126   75.894   14.294 -12.01242 17.16981 
1 1 1    9    0   12 o  169.814   10.171  2430.93  274.226  2313.63  344.965  2632.31  452.005  162.454   13.434  168.910   17.009 -6.455719 21.67388 
1 1 1    9    0   13 f   72.926   8.1540  444.758   93.223  398.911  108.888  570.604  180.403   68.072   10.355   78.928   14.876 -10.85588 18.12501 
1 1 1    9    0   14 f   67.556   8.7754  386.899   92.324  376.961  111.554  408.503  164.483   65.578   11.058   65.433   15.913 0.1450348 19.37836 
1 1 1    9    0   15 o  111.597   14.241  1140.56  247.713   0.0000   0.0000  1140.56  247.713  ?   ?   111.597   14.241 0.000000 14.24122 
1 1 1    9    0   16 o   45.141   13.336  188.196  102.678  188.196  102.678   0.0000   0.0000   45.141   13.336  ?   ?  0.000000 13.33612 
1 1 1    9    0   17 o   88.884   9.6539  685.973  134.664  817.820  188.292  547.923  192.671   94.349   12.846   73.545   16.794 20.80426 21.14343 
1 1 1    9    0   18 o   44.622   17.377  203.073  178.040   0.0000   0.0000  203.073  178.040  ?   ?    44.622   17.377 0.000000 17.37696 
1 1 1    9    0   19 o   26.298   11.476   15.379   90.785   6.4995  109.726   34.648  161.639   27.646   12.314   33.044   14.816 -5.398647 19.26536 
1 1 1    9    1    0 o  226.163   12.286  4157.83  441.535  4015.12  576.322  4360.62  687.009  220.572   16.501  228.686   19.007 -8.113541 25.17016 
1 1 1    9    1    1 o  204.933   11.147  3406.07  363.000  3168.85  430.647  3988.29  674.667  196.768   13.809  218.170   19.597 -21.40114 23.97332 
1 1 1    9    1    2 o  128.026   8.1001  1322.64  164.554  1224.29  195.792  1559.22  303.672  122.752   10.089  137.540   14.039 -14.78802 17.28851 
1 1 1    9    1    3 o   60.019   7.8447  294.385   73.302  303.227   87.907  274.205  132.802   60.627   9.3945   56.791   14.585 3.835148 17.34850 
1 1 1    9    1    4 o  148.359   8.7632  1780.71  206.449  1629.95  235.953  2272.99  426.375  141.465   10.532  164.934   16.426 -23.46901 19.51270 
1 1 1    9    1    5 o  249.900   12.922  5129.73  513.322  4727.26  558.876  7301.03  1298.09  238.825   14.743  282.477   29.234 -43.65248 32.74123 
1 1 1    9    1    6 o  105.836   7.5848  907.928  127.190  804.081  139.912  1402.32  305.278   99.249   8.9339  128.963   15.128 -29.71364 17.56943 
1 1 1    9    1    7 o  112.378   7.7126  1026.18  137.408  921.063  154.261  1429.96  302.332  106.012   9.2145  129.781   14.874 -23.76839 17.49670 
1 1 1    9    1    8 o   38.963   9.5799  129.092   59.119  119.096   65.493  173.075  137.380   37.501   10.521   46.087   15.652 -8.586189 18.85994 
1 1 1    9    1    9 o   83.061   7.4352  564.998   97.462  514.674  111.644  726.201  199.816   78.745   9.0535   91.441   14.158 -12.69601 16.80482 
1 1 1    9    1   10 o  267.181   24.682  7144.13  1039.98  7144.13  1039.98   0.0000   0.0000  267.181   24.682  ?   ?  0.000000 24.68249 
1 1 1    9    1   11 o   74.628   9.8527  471.344  114.412  471.344  114.412   0.0000   0.0000   74.628   9.8527  ?   ?  0.000000 9.852695 
1 1 1    9    1   12 o   69.446   8.3890  403.752   91.040  361.678  102.831  556.296  195.802   64.923   10.272   77.221   16.403 -12.29794 19.35420 
1 1 1    9    1   13 o   31.596   11.274   76.655   71.739   55.638   78.645  180.798  175.065   29.906   11.576   46.502   17.444 -16.59648 20.93589 
1 1 1    9    1   14 o   74.227   17.356  537.273  201.812   0.0000   0.0000  537.273  201.812  ?   ?    74.227   17.356 0.000000 17.35614 
1 1 1    9    1   15 o   79.556   9.1184  538.571  113.617  535.241  134.691  546.785  211.552   78.163   11.117   73.864   18.098 4.298904 21.23993 
1 1 1    9    1   16 o   78.292   9.7244  527.864  118.821  577.677  146.409  431.754  203.368   80.670   11.722   64.605   18.679 16.06527 22.05193 
1 1 1    9    1   17 o   29.303   11.899   47.647   86.915   29.331   97.008  122.185  195.694   28.870   12.214   41.434   17.428 -12.56450 21.28211 
1 1 1    9    1   18 o   91.563   17.946  914.560  252.729   0.0000   0.0000  914.560  252.729  ?   ?    91.563   17.946 0.000000 17.94646 
1 1 1    9    1   19 o  109.655   10.367  1116.09  179.168  1612.88  333.040  913.747  212.546  115.959   18.638   92.839   14.854 23.11991 23.83292 
1 1 1    9    2    0 o   68.997   9.2027  389.938   98.752  372.653  124.523  419.234  162.110   66.804   12.133   70.343   14.911 -3.539085 19.22402 
1 1 1    9    2    1 o  351.987   18.858 10328.77  1054.92 10478.82  1534.48 10194.29  1452.64  345.645   28.076  342.240   26.826 3.405182 38.83144 
1 1 1    9    2    2 o  148.749   9.0922  1789.68  214.685  1761.65  288.931  1824.24  320.781  146.677   12.468  148.897   13.659 -2.219833 18.49404 
1 1 1    9    2    3 o   58.913   11.010  290.139   99.653  290.139   99.653   0.0000   0.0000   58.913   11.010  ?   ?  0.000000 11.00992 
1 1 1    9    2    4 f  109.592   7.9190  972.033  137.495  903.179  165.418  1125.93  247.300  105.159   9.9817  116.452   13.568 -11.29279 16.84450 
1 1 1    9    2    5 o   78.246   7.9520  498.766   97.865  482.806  117.458  534.997  176.978   76.541   9.8496   79.285   14.530 -2.744217 17.55377 
1 1 1    9    2    6 o   82.131   7.9048  550.085  102.275  523.535  122.476  611.251  185.898   79.620   9.8547   84.683   14.270 -5.063797 17.34228 
1 1 1    9    2    7 o   60.570   8.3950  303.300   78.923  268.596   88.812  433.623  172.105   56.457   10.240   70.252   15.748 -13.79551 18.78461 
1 1 1    9    2    8 o   90.554   7.7793  670.909  111.270  626.372  129.105  799.528  219.398   86.948   9.4621   96.012   14.802 -9.064499 17.56812 
1 1 1    9    2    9 o  200.368   11.135  3358.33  354.453  3081.86  389.355  4696.37  856.552  190.417   12.896  217.994   25.092 -27.57768 28.21201 
1 1 1    9    2   10 o  137.209   12.452  1612.06  269.538  1612.06  269.538   0.0000   0.0000  137.209   12.452  ?   ?  0.000000 12.45158 
1 1 1    9    2   11 o   72.811   8.4545  442.634   96.358  406.227  107.691  588.814  215.791   69.078   10.070   79.039   17.572 -9.960869 20.25303 
1 1 1    9    2   12 o  170.887   17.430  2713.60  468.440   0.0000   0.0000  2713.60  468.440  ?   ?   170.887   17.430 0.000000 17.43018 
1 1 1    9    2   13 o   81.045   8.8340  553.052  112.346  495.813  124.335  807.658  262.230   75.846   10.564   90.835   18.722 -14.98906 21.49679 
1 1 1    9    2   14 o   41.374   11.932  153.077   83.081  173.807   90.823   46.793  205.647   43.876   12.418   39.945   17.353 3.931011 21.33853 
1 1 1    9    2   15 f  110.775   11.726  1075.52  204.037  1075.52  204.037   0.0000   0.0000  110.775   11.726  ?   ?  0.000000 11.72610 
1 1 1    9    2   16 o  164.139   10.568  2333.18  275.203  2145.35  311.202  3007.07  589.461  154.668   12.728  164.530   23.098 -9.861877 26.37262 
1 1 1    9    2   17 o   85.325   10.016  642.536  133.720  625.884  155.303  690.269  262.936   82.393   12.185   76.530   20.935 5.862823 24.22296 
1 1 1    9    2   18 o   56.811   12.542  312.072  110.607  278.026  124.724  437.444  239.343   51.966   14.498   57.963   20.602 -5.996841 25.19161 
1 1 1    9    2   19 o   45.888   12.895  220.726   98.301  306.317  136.504  128.526  141.677   51.476   15.416   36.437   15.038 15.03908 21.53628 
1 1 1    9    3    0 o  100.274   9.4773  817.894  149.781  997.480  231.108  687.830  196.678  109.826   13.476   90.769   14.038 19.05659 19.45902 
1 1 1    9    3    1 o   83.426   9.3826  568.286  122.684  625.884  171.449  507.845  175.630   86.802   12.765   77.509   14.745 9.292885 19.50269 
1 1 1    9    3    2 o  331.054   26.714  9657.75  1398.57  9657.75  1398.57   0.0000   0.0000  331.054   26.714  ?   ?  0.000000 26.71364 
1 1 1    9    3    3 o   30.437   11.939   45.631   84.513   36.249  104.915   62.970  142.626   32.140   13.065   38.245   15.343 -6.104515 20.15157 
1 1 1    9    3    4 o   93.401   8.6262  710.608  127.059  719.210  167.062  698.805  195.693   93.236   11.476   91.134   13.903 2.101517 18.02746 
1 1 1    9    3    5 o   61.679   16.099  331.274  160.076   0.0000   0.0000  331.274  160.076  ?   ?    61.679   16.099 0.000000 16.09925 
1 1 1    9    3    6 o   75.135   8.7167  464.400  102.521  451.020  125.547  491.180  177.614   73.358   11.075   75.141   15.339 -1.782310 18.91874 
1 1 1    9    3    7 o   97.085   8.1560  771.300  125.127  714.088  147.098  921.063  237.994   92.758   10.106  103.349   14.865 -10.59074 17.97522 
1 1 1    9    3    8 o  191.681   10.911  3058.61  332.201  2812.78  376.830  3915.94  703.727  182.155   13.057  204.775   21.885 -22.61981 25.48356 
1 1 1    9    3    9 o  166.227   14.558  2403.87  382.099  2403.87  382.099   0.0000   0.0000  166.227   14.558  ?   ?  0.000000 14.55820 
1 1 1    9    3   10 o   62.949   9.7337  336.207   94.578  321.519  104.809  400.618  219.478   60.972   11.189   64.449   19.604 -3.476448 22.57246 
1 1 1    9    3   11 o  102.849   8.6612  880.320  140.762  780.668  154.007  1386.07  346.948   96.038   10.210  121.245   18.529 -25.20679 21.15577 
1 1 1    9    3   12 o   72.843   9.8348  451.711  111.345  436.306  123.287  519.876  259.335   70.890   11.282   71.082   21.240 -0.1923904 24.05041 
1 1 1    9    3   13 o  150.261   17.760  2148.61  417.414   0.0000   0.0000  2148.61  417.414  ?   ?   150.261   17.760 0.000000 17.75970 
1 1 1    9    3   14 o  114.122   9.4387  1103.29  170.268  1069.83  200.927  1188.52  320.692  110.802   11.538  109.526   19.049 1.276512 22.27083 
1 1 1    9    3   15 o   70.641   11.959  444.110  129.942  444.110  129.942   0.0000   0.0000   70.641   11.959  ?   ?  0.000000 11.95937 
1 1 1    9    3   16 o   61.622   11.369  342.249  107.628  325.990  117.941  423.218  263.188   59.186   12.861   60.377   21.588 -1.191097 25.12862 
1 1 1    9    3   17 o   75.224   20.723  673.279  256.579   0.0000   0.0000  673.279  256.579  ?   ?    75.224   20.723 0.000000 20.72289 
1 1 1    9    3   18 o   38.507   13.388  146.237  100.679  150.801  116.842  133.079  198.397   38.996   14.322   39.707   17.147 -0.7109909 22.34099 
1 1 1    9    4    0 o  157.277   10.381  2011.17  258.944  2416.88  445.316  1803.92  318.286  170.064   16.630  147.877   13.648 22.18712 21.51330 
1 1 1    9    4    1 o   72.590   11.760  439.134  131.505  548.898  188.367  334.770  183.675   80.367   15.253   62.452   17.654 17.91547 23.33051 
1 1 1    9    4    2 o   94.507   9.7424  730.552  144.752  782.945  204.079  677.506  205.348   96.784   13.595   89.498   14.910 7.286209 20.17700 
1 1 1    9    4    3 o  177.204   10.672  2564.98  300.227  3029.83  534.767  2351.03  362.798  188.718   17.983  168.371   13.626 20.34712 22.56253 
1 1 1    9    4    4 o  208.546   17.692  3716.77  582.933   0.0000   0.0000  3716.77  582.933  ?   ?   208.546   17.692 0.000000 17.69156 
1 1 1    9    4    5 o   74.935   9.9221  465.877  115.675  441.509  148.774  503.130  183.945   71.798   13.486   75.964   15.700 -4.166512 20.69747 
1 1 1    9    4    6 o   97.455   8.9677  780.692  137.833  780.262  179.062  781.318  215.921   96.364   11.903   95.215   14.690 1.148804 18.90706 
1 1 1    9    4    7 o   65.798   10.541  365.731  106.888  432.404  135.773  257.052  173.345   70.958   12.450   54.190   17.559 16.76879 21.52488 
1 1 1    9    4    8 o  184.979   16.181  3016.83  472.620  3016.83  472.620   0.0000   0.0000  184.979   16.181  ?   ?  0.000000 16.18134 
1 1 1    9    4    9 o   48.549   13.610  209.333  109.635  209.333  109.635   0.0000   0.0000   48.549   13.610  ?   ?  0.000000 13.60995 
1 1 1    9    4   10 o   90.592   9.0096  685.491  128.458  609.056  142.870  1008.05  293.493   84.494   10.852  103.503   18.455 -19.00879 21.40864 
1 1 1    9    4   11 o   48.070   12.884  206.703  100.798  178.197  110.445  348.833  246.615   44.828   13.955   59.909   20.946 -15.08048 25.16865 
1 1 1    9    4   12 o  165.801   18.630  2631.49  484.148   0.0000   0.0000  2631.49  484.148  ?   ?   165.801   18.630 0.000000 18.62981 
1 1 1    9    4   13 o   74.930   10.246  483.173  119.246  449.638  130.876  647.102  289.361   71.353   11.920   77.380   22.254 -6.026909 25.24531 
1 1 1    9    4   14 o   59.798   13.152  325.583  122.028  325.583  122.028   0.0000   0.0000   59.798   13.152  ?   ?  0.000000 13.15156 
1 1 1    9    4   15 o   33.060   12.842   74.154   97.040   84.790  104.500   7.5287  261.540   34.588   13.356   41.365   18.670 -6.776642 22.95564 
1 1 1    9    4   16 f   53.247   13.064  269.737  110.121  243.314  121.556  390.700  260.077   49.762   14.456   57.287   21.307 -7.524738 25.74809 
1 1 1    9    4   17 o   60.083   12.925  348.296  120.192  378.912  138.012  252.175  244.542   61.514   14.332   47.853   19.754 13.66022 24.40561 
1 1 1    9    4   18 o   38.924   12.982  155.131   94.494  161.775  121.861  145.110  149.647   39.214   14.585   38.179   15.571 1.034779 21.33449 
1 1 1    9    5    0 o  204.355   11.985  3422.66  388.955  3408.67  538.355  3437.93  562.574  201.284   16.926  201.690   17.666 -0.4059296 24.46526 
1 1 1    9    5    1 o  271.127   15.093  6122.36  650.127  6425.49  998.812  5899.52  856.373  269.939   23.430  261.319   20.716 8.620483 31.27498 
1 1 1    9    5    2 o  203.661   12.030  3414.21  389.048  3849.28  654.934  3176.98  483.623  210.976   19.690  194.299   15.741 16.67760 25.20834 
1 1 1    9    5    3 o  102.743   14.936  899.114  237.599   0.0000   0.0000  899.114  237.599  ?   ?   102.743   14.936 0.000000 14.93608 
1 1 1    9    5    4 o   62.750   12.855  337.793  124.336  288.920  165.370  401.349  188.584   57.470   16.909   67.175   17.445 -9.705425 24.29528 
1 1 1    9    5    5 o   80.924   10.876  548.469  136.831  681.733  200.102  431.428  187.527   88.820   14.634   69.437   17.056 19.38367 22.47340 
1 1 1    9    5    6 o   35.079   13.661   71.417  110.044  124.380  139.319 -16.4377  179.436   41.805   15.585   36.484   16.021 5.320721 22.35126 
1 1 1    9    5    7 o  124.852   13.438  1338.92  263.388  1338.92  263.388   0.0000   0.0000  124.852   13.438  ?   ?  0.000000 13.43777 
1 1 1    9    5    8 o   60.622   15.519  334.119  150.692  334.119  150.692   0.0000   0.0000   60.622   15.519  ?   ?  0.000000 15.51851 
1 1 1    9    5    9 f   79.482   10.652  537.776  131.639  524.998  157.271  567.677  240.580   77.250   13.240   76.492   19.623 0.7579193 23.67189 
1 1 1    9    5   10 o  192.226   19.479  3508.66  589.000   0.0000   0.0000  3508.66  589.000  ?   ?   192.226   19.479 0.000000 19.47936 
1 1 1    9    5   11 o  118.495   9.8815  1185.10  185.058  1082.03  211.675  1519.39  381.197  111.704   12.072  124.924   19.791 -13.21953 23.18222 
1 1 1    9    5   12 o  152.089   10.472  1969.27  252.494  1824.24  292.502  2393.30  500.163  144.086   12.863  154.535   20.822 -10.44928 24.47427 
1 1 1    9    5   13 o   70.842   12.072  444.395  131.521  446.712  149.337  436.387  277.656   69.972   13.871   63.916   22.232 6.055481 26.20409 
1 1 1    9    5   14 o   47.122   14.152  205.196  114.919  238.598  128.036   66.775  260.643   50.405   14.892   44.012   19.318 6.392460 24.39211 
1 1 1    9    5   15 o   29.146   12.452   22.190  102.549 -30.5666  110.588  345.988  273.972   26.834   12.123   55.692   21.593 -28.85852 24.76319 
1 1 1    9    5   16 o   76.253   21.725  711.893  277.019   0.0000   0.0000  711.893  277.019  ?   ?    76.253   21.725 0.000000 21.72486 
1 1 1    9    5   17 o   38.176   13.695  142.146  106.003  142.671  126.113  140.883  195.670   38.499   14.722   40.139   17.176 -1.640144 22.62166 
1 1 1    9    6    0 o   91.695   11.596  699.792  165.810  636.859  208.075  809.284  274.454   85.940   15.760   95.886   18.616 -9.946541 24.39169 
1 1 1    9    6    1 o   59.007   20.139  290.952  227.435   0.0000   0.0000  290.952  227.435  ?   ?    59.007   20.139 0.000000 20.13899 
1 1 1    9    6    2 o  145.698   10.437  1746.59  240.941  1734.01  326.475  1761.65  357.058  143.170   14.496  143.526   15.862 -0.3561249 21.48837 
1 1 1    9    6    3 o   65.952   14.116  377.882  144.011  345.175  187.439  425.006  224.989   62.222   17.916   68.440   19.606 -6.217953 26.55837 
1 1 1    9    6    4 o  120.144   10.643  1198.61  201.847  1569.79  345.582  1006.42  248.673  134.167   16.496  108.028   14.823 26.13872 22.17753 
1 1 1    9    6    5 o   39.996   15.198  107.321  133.881   92.675  174.216  128.445  209.229   41.991   16.918   46.558   18.616 -4.566158 25.15512 
1 1 1    9    6    6 o  153.047   15.566  2053.49  374.696  2053.49  374.696   0.0000   0.0000  153.047   15.566  ?   ?  0.000000 15.56592 
1 1 1    9    6    7 o  103.161   11.141  901.144  180.415  897.488  234.647  906.430  282.164  100.632   15.083   98.693   18.607 1.939262 23.95267 
1 1 1    9    6    8 o  111.582   14.473  1099.10  251.513  1099.10  251.513   0.0000   0.0000  111.582   14.473  ?   ?  0.000000 14.47283 
1 1 1    9    6    9 o   54.110   20.635  250.549  247.339   0.0000   0.0000  250.549  247.339  ?   ?    54.110   20.635 0.000000 20.63483 
1 1 1    9    6   10 o   87.296   12.151  663.641  164.604  622.307  195.129  765.629  306.510   82.484   15.398   86.032   22.191 -3.547546 27.00993 
1 1 1    9    6   11 o   73.177   22.832  575.888  295.471   0.0000   0.0000  575.888  295.471  ?   ?    73.177   22.832 0.000000 22.83207 
1 1 1    9    6   12 o   81.201   12.565  584.152  157.480  574.425  185.040  609.706  299.919   78.706   15.291   74.649   22.956 4.057076 27.58251 
1 1 1    9    6   13 o   33.597   13.912   50.132  121.840   27.786  133.889  157.792  293.880   33.270   14.221   49.540   21.120 -16.26950 25.46161 
1 1 1    9    6   14 o   69.884   13.595  453.025  146.085  504.105  171.229  316.397  280.041   72.515   15.286   55.025   21.685 17.49026 26.53105 
1 1 1    9    6   15 o   40.214   18.061   47.370  241.247   0.0000   0.0000   47.370  241.247  ?   ?    40.214   18.061 0.000000 18.06055 
1 1 1    9    6   16 o   38.123   14.278  133.485  117.196  125.518  135.559  157.060  233.195   38.068   15.060   42.934   18.565 -4.865879 23.90519 
1 1 1    9    6   17 o   69.859   10.592  458.071  114.322  694.578  193.031  330.298  141.882   79.624   15.757   54.056   15.594 25.56737 22.16852 
1 1 1    9    7    0 f   89.364   12.276  673.186  170.358  659.703  220.226  693.277  268.822   86.660   16.536   87.337   19.759 -0.6774979 25.76547 
1 1 1    9    7    1 o  135.503   10.772  1520.73  230.887  1473.86  300.305  1588.49  361.077  131.407   14.573  134.823   17.181 -3.415421 22.52930 
1 1 1    9    7    2 o  145.721   10.910  1762.93  251.743  1802.29  348.925  1720.19  363.564  144.633   15.360  140.457   16.546 4.176361 22.57633 
1 1 1    9    7    3 o  144.701   11.377  1750.12  260.462  2028.29  405.747  1555.16  339.692  151.703   17.065  133.200   16.331 18.50342 23.61995 
1 1 1    9    7    4 o  140.624   11.374  1659.46  252.937  1626.70  334.660  1703.11  386.283  136.272   15.683  137.563   18.040 -1.291382 23.90374 
1 1 1    9    7    5 o   71.072   20.338  483.863  242.228  483.863  242.228   0.0000   0.0000   71.072   20.338  ?   ?  0.000000 20.33778 
1 1 1    9    7    6 o   89.851   13.420  704.207  186.435  754.329  249.931  641.330  279.931   90.160   18.010   80.672   21.402 9.487465 27.97174 
1 1 1    9    7    7 o  124.648   15.968  1395.01  310.168  1395.01  310.168   0.0000   0.0000  124.648   15.968  ?   ?  0.000000 15.96785 
1 1 1    9    7    8 o  176.591   19.052  2929.84  528.123   0.0000   0.0000  2929.84  528.123  ?   ?   176.591   19.052 0.000000 19.05164 
1 1 1    9    7    9 o  111.165   12.579  1075.58  219.107  1122.67  293.377  1016.18  329.485  109.733   17.338  100.808   21.165 8.924393 27.36010 
1 1 1    9    7   10 o   49.403   20.871  147.955  282.609   0.0000   0.0000  147.955  282.609  ?   ?    49.403   20.871 0.000000 20.87086 
1 1 1    9    7   11 o  111.759   12.273  1091.89  215.177  1139.74  280.534  1023.49  335.368  110.632   16.394   99.469   21.745 11.16217 27.23223 
1 1 1    9    7   12 o   57.034   18.013  318.023  183.322  318.023  183.322   0.0000   0.0000   57.034   18.013  ?   ?  0.000000 18.01297 
1 1 1    9    7   13 o   32.545   14.270   7.1325  141.913   33.014  163.429 -72.2055  286.140   35.806   15.512   40.269   18.673 -4.462795 24.27574 
1 1 1    9    7   14 o   54.170   21.276  329.567  268.719   0.0000   0.0000  329.567  268.719  ?   ?    54.170   21.276 0.000000 21.27581 
1 1 1    9    7   15 o   38.351   14.913  126.644  130.985  130.640  153.473  115.925  251.350   39.498   15.891   42.432   18.783 -2.934616 24.60300 
1 1 1    9    7   16 o   24.784   11.218 -16.0510   95.199 -37.6311  127.678   10.967  142.861   27.105   12.535   30.627   13.813 -3.522640 18.65314 
1 1 1    9    8    0 o   46.199   16.875  163.365  161.896   41.444  198.910  402.650  278.660   41.087   17.442   66.028   22.293 -24.94093 28.30548 
1 1 1    9    8    1 o  136.454   11.733  1565.18  252.891  1514.51  327.056  1640.52  398.806  131.471   15.921  134.335   19.155 -2.864624 24.90771 
1 1 1    9    8    2 o  120.510   12.566  1235.55  237.977  1212.91  306.676  1269.81  377.295  116.505   17.004  116.009   21.170 0.4961395 27.15368 
1 1 1    9    8    3 o  135.577   16.698  1639.70  353.455  1639.70  353.455   0.0000   0.0000  135.577   16.698  ?   ?  0.000000 16.69773 
1 1 1    9    8    4 o  139.301   12.298  1653.99  270.433  1755.14  375.171  1544.59  390.169  139.404   17.240  128.540   19.655 10.86400 26.14457 
1 1 1    9    8    5 o  172.467   12.545  2544.98  342.727  2648.56  488.431  2444.52  481.033  169.686   18.338  162.281   18.940 7.404373 26.36319 
1 1 1    9    8    6 o   78.585   17.629  578.312  215.531  744.736  294.481  386.310  316.302   86.557   21.441   63.350   23.510 23.20663 31.81888 
1 1 1    9    8    7 o   70.810   18.711  483.184  214.504  406.390  279.388  593.448  334.781   63.977   22.298   74.631   24.414 -10.65399 33.06450 
1 1 1    9    8    8 o   83.019   18.320  661.424  236.082  995.041  339.781  350.053  328.257   98.737   22.124   60.584   23.594 38.15266 32.34423 
1 1 1    9    8    9 o   41.921   17.582   85.231  198.210  142.184  258.198   3.5054  309.295   48.060   20.106   45.286   20.384 2.773567 28.63121 
1 1 1    9    8   10 o   97.094   15.815  870.915  236.496  1148.69  350.187  637.997  320.670  106.104   21.430   75.991   23.798 30.11358 32.02478 
1 1 1    9    8   11 o   75.568   20.290  585.969  249.716  585.969  249.716   0.0000   0.0000   75.568   20.290  ?   ?  0.000000 20.29013 
1 1 1    9    8   12 o   99.867   13.817  909.783  214.189  869.848  269.714  977.969  352.434   92.842   18.857   92.563   23.753 0.2782669 30.32793 
1 1 1    9    8   13 o   44.114   16.413  180.451  154.355  118.689  191.733  294.204  260.206   41.440   17.330   52.579   20.845 -11.13937 27.10803 
1 1 1    9    8   14 o   35.370   14.867   73.267  142.231   82.107  176.568   56.930  240.028   37.906   16.270   39.998   17.985 -2.092010 24.25245 
1 1 1    9    8   15 o   52.800   13.970  288.962  119.470  390.375  169.956  189.903  167.973   57.978   17.165   42.244   16.748 15.73363 23.98223 
1 1 1    9    9    0 o  121.261   12.743  1258.11  242.777  1116.17  294.620  1558.41  428.527  111.205   17.162  127.469   21.864 -16.26418 27.79545 
1 1 1    9    9    1 f   69.928   20.947  473.864  251.986  473.864  251.986   0.0000   0.0000   69.928   20.947  ?   ?  0.000000 20.94655 
1 1 1    9    9    2 o  144.112   12.525  1775.55  285.043  1683.60  358.330  1933.99  470.379  136.800   16.774  141.956   21.443 -5.155441 27.22390 
1 1 1    9    9    3 o   55.222   18.842  276.441  199.078  263.800  250.863  297.943  327.175   55.496   20.870   59.362   23.425 -3.865791 31.37288 
1 1 1    9    9    4 o   50.530   19.010  208.331  208.190  336.639  257.288 -35.0053  354.319   59.937   21.354   47.646   21.597 12.29035 30.37144 
1 1 1    9    9    5 o   75.886   26.759  635.233  403.014   0.0000   0.0000  635.233  403.014  ?   ?    75.886   26.759 0.000000 26.75859 
1 1 1    9    9    6 o  179.290   20.497  3111.13  575.625  3111.13  575.625   0.0000   0.0000  179.290   20.497  ?   ?  0.000000 20.49708 
1 1 1    9    9    7 o   62.113   21.211  385.327  252.284  598.813  341.703  129.502  374.055   73.846   24.688   52.803   23.160 21.04330 33.85087 
1 1 1    9    9    8 o   48.650   19.686  172.914  237.029   96.171  309.409  281.928  368.768   48.525   21.180   57.764   24.085 -9.238617 32.07266 
1 1 1    9    9    9 f   47.438   21.351   25.681  339.268   0.0000   0.0000   25.681  339.268  ?   ?    47.438   21.351 0.000000 21.35119 
1 1 1    9    9   10 o   66.732   20.175  457.201  232.960  567.515  302.647  296.805  364.938   71.828   23.194   57.599   23.983 14.22897 33.36342 
1 1 1    9    9   11 o   47.475   18.455  198.182  200.549  286.806  265.906   81.262  305.420   53.883   21.164   46.152   20.552 7.731670 29.50095 
1 1 1    9    9   12 o   34.819   15.303   24.433  164.012   42.403  240.815   8.8855  223.994   40.517   18.131   38.275   17.276 2.242065 25.04408 
1 1 1    9    9   13 o   49.764   16.859  260.006  159.372  349.484  231.886  179.904  219.402   54.635   20.159   44.773   18.615 9.861553 27.43906 
1 1 1    9    9   14 o   32.543   13.343   75.698  110.615  118.771  155.408   31.469  157.480   37.600   15.653   32.958   14.711 4.641151 21.48100 
1 1 1    9   10    0 o   58.650   19.728  320.954  218.219  422.974  285.814  178.359  337.903   65.609   22.571   54.369   22.887 11.24026 32.14458 
1 1 1    9   10    1 o   80.371   18.114  607.543  226.653  625.721  290.260  579.140  362.818   78.775   22.167   73.974   25.432 4.800339 33.73610 
1 1 1    9   10    2 o   62.482   20.323  376.370  232.108  368.507  292.900  389.643  380.543   62.132   22.697   64.298   25.298 -2.166149 33.98745 
1 1 1    9   10    3 o   90.048   28.070  934.070  446.700   0.0000   0.0000  934.070  446.700  ?   ?    90.048   28.070 0.000000 28.06976 
1 1 1    9   10    4 o   68.558   21.742  477.542  266.874  650.516  337.111  187.139  436.800   77.705   24.411   57.319   25.087 20.38606 35.00399 
1 1 1    9   10    5 o   46.787   20.660   48.134  302.315   48.134  302.315   0.0000   0.0000   46.787   20.660  ?   ?  0.000000 20.66020 
1 1 1    9   10    6 o   46.940   20.126  102.461  269.632 -95.4394  340.199  436.794  442.180   44.182   20.443   65.102   26.682 -20.91921 33.61359 
1 1 1    9   10    7 o   40.835   18.521 -40.0274  261.026 -55.9385  339.378 -16.9824  408.432   45.112   20.708   49.535   22.731 -4.422405 30.74929 
1 1 1    9   10    8 o   65.442   24.856  461.751  357.996  461.751  357.996   0.0000   0.0000   65.442   24.856  ?   ?  0.000000 24.85641 
1 1 1    9   10    9 o   89.265   19.642  802.152  272.078  820.258  368.710  780.506  403.145   83.671   25.400   79.595   26.814 4.075706 36.93459 
1 1 1    9   10   10 o   68.954   19.491  505.097  223.891  897.488  364.629  267.621  283.663   85.321   25.110   52.727   21.463 32.59436 33.03299 
1 1 1    9   10   11 o   37.346   16.732   15.730  205.739   0.0000   0.0000   15.730  205.739  ?   ?    37.346   16.732 0.000000 16.73210 
1 1 1    9   10   12 o   44.459   16.686  194.849  160.208  406.146  255.770   58.418  205.522   57.330   21.168   38.346   16.979 18.98407 27.13577 
1 1 1    9   10   13 o   26.635   12.005 -10.8837  107.701   5.2093  156.635 -25.3150  148.328   31.674   14.358   29.709   13.657 1.965364 19.81602 
1 1 1    9   11    0 o   24.236   9.8334   23.466   59.309   29.115   59.992 -220.4699  394.224   24.946   9.9708   44.765   21.127 -19.81833 23.36193 
1 1 1    9   11    1 o   54.732   24.287  119.096  422.793   0.0000   0.0000  119.096  422.793  ?   ?    54.732   24.287 0.000000 24.28726 
1 1 1    9   11    2 o   44.782   19.487   56.743  260.221   59.532  317.494   51.036  454.203   48.065   21.201   53.798   24.412 -5.732800 32.33306 
1 1 1    9   11    3 o   62.369   22.151  390.216  276.658  370.702  347.741  423.868  456.652   61.752   24.219   65.181   26.958 -3.429131 36.23916 
1 1 1    9   11    4 o   96.915   20.316  933.000  304.011  868.222  381.664  1045.44  502.843   87.660   25.659   90.533   29.936 -2.872337 39.42760 
1 1 1    9   11    5 o   88.405   25.639  885.294  382.649  885.294  382.649   0.0000   0.0000   88.405   25.639  ?   ?  0.000000 25.63934 
1 1 1    9   11    6 o   48.908   20.824  134.165  285.017  284.774  363.418 -106.4954  459.392   57.750   23.980   49.596   23.217 8.153625 33.37783 
1 1 1    9   11    7 o   48.117   21.837   18.584  363.584   18.584  363.584   0.0000   0.0000   48.117   21.837  ?   ?  0.000000 21.83688 
1 1 1    9   11    8 o   56.030   23.793  288.350  370.347   0.0000   0.0000  288.350  370.347  ?   ?    56.030   23.793 0.000000 23.79337 
1 1 1    9   11    9 o   38.851   16.541   76.128  179.840 -133.8916  321.215  172.018  217.047   39.987   18.933   45.786   18.722 -5.798676 26.62596 
1 1 1    9   11   10 o   56.491   18.664  347.695  195.472   0.0000   0.0000  347.695  195.472  ?   ?    56.491   18.664 0.000000 18.66377 
1 1 1    9   11   11 o   35.936   15.055   84.044  145.086  131.371  251.746   60.507  177.534   42.829   18.886   36.526   15.990 6.302441 24.74583 
1 1 1    9   11   12 o   27.132   12.052   4.5279  104.365   40.606  154.530 -25.7296  141.516   33.125   14.692   29.061   13.352 4.064049 19.85264 
1 1 1    9   12    0 o  123.006   12.200  1312.09  236.205  1379.02  274.629  1121.86  463.011  124.530   14.073   96.914   28.231 27.61591 31.54453 
1 1 1    9   12    1 o  161.772   12.013  2258.99  307.765  2226.99  356.880  2351.84  607.913  158.163   14.301  144.742   27.334 13.42072 30.84879 
1 1 1    9   12    2 o   45.868   20.131   59.757  282.961   28.112  356.888  113.324  464.323   48.541   21.868   55.149   24.885 -6.608364 33.12856 
1 1 1    9   12    3 o   45.505   20.056   49.603  283.573 -35.8020  359.163  190.960  462.070   46.773   21.409   57.200   25.386 -10.42788 33.20832 
1 1 1    9   12    4 o   57.107   24.218  258.109  382.874  258.109  382.874   0.0000   0.0000   57.107   24.218  ?   ?  0.000000 24.21826 
1 1 1    9   12    5 o   66.843   26.136  506.463  404.008  506.463  404.008   0.0000   0.0000   66.843   26.136  ?   ?  0.000000 26.13576 
1 1 1    9   12    6 o   39.997   18.335 -49.6647  264.823 -138.0376  357.204   58.190  394.618   42.894   20.203   49.546   22.587 -6.652458 30.30428 
1 1 1    9   12    7 o   42.204   18.392   79.790  232.486   0.0000   0.0000   79.790  232.486  ?   ?    42.204   18.392 0.000000 18.39151 
1 1 1    9   12    8 o   33.358   15.015 -13.2022  167.795   0.0000   0.0000 -13.2022  167.795  ?   ?    33.358   15.015 0.000000 15.01452 
1 1 1    9   12    9 o   35.346   15.107   60.092  151.063  296.886  323.520  -5.9304  170.829   51.834   22.130   33.493   15.106 18.34100 26.79412 
1 1 1    9   12   10 o   29.544   13.161   6.7268  125.352   51.475  212.292 -17.2262  155.319   37.303   16.830   30.926   14.126 6.376793 21.97289 
1 1 1    9   13    0 o  102.648   10.778  902.126  173.833  897.171  185.938  936.509  489.792  101.783   11.664   85.281   29.535 16.50205 31.75487 
1 1 1    9   13    1 o   96.956   13.554  837.689  203.877  1094.60  230.393 -89.6675  437.727  111.241   13.245   48.861   22.804 62.38026 26.37192 
1 1 1    9   13    2 f   53.162   23.217  168.035  372.305  168.035  372.305   0.0000   0.0000   53.162   23.217  ?   ?  0.000000 23.21718 
1 1 1    9   13    3 o   72.246   26.962  651.167  417.159  651.167  417.159   0.0000   0.0000   72.246   26.962  ?   ?  0.000000 26.96216 
1 1 1    9   13    4 o   66.228   21.477  484.622  259.310  624.177  405.134  387.773  337.499   69.474   26.429   59.419   23.682 10.05445 35.48729 
1 1 1    9   13    5 o   42.654   16.726  149.676  165.833  515.405  354.742   47.403  187.592   63.946   24.632   37.960   16.532 25.98583 29.66585 
1 1 1    9   13    6 o   48.035   15.931  227.055  142.372  468.336  353.921  180.473  155.509   60.616   24.221   44.207   16.469 16.40871 29.29000 
1 1 1    9   13    7 o   38.503   15.641  110.316  150.249   0.0000   0.0000  110.316  150.249  ?   ?    38.503   15.641 0.000000 15.64097 
1 1 1    9   13    8 o   30.731   13.514   20.005  128.068   70.929  246.199   1.1137  149.952   39.986   18.075   31.578   14.206 8.407955 22.98912 
1 1 1    9   13    9 o   35.890   13.839  116.313  112.058  105.764  169.269  124.543  149.512   37.371   15.983   37.759   15.500 -0.3872490 22.26440 
1 1 1    9   14    0 o   54.405   23.463  254.288  370.533  254.288  370.533   0.0000   0.0000   54.405   23.463  ?   ?  0.000000 23.46323 
1 1 1    9   14    1 o   23.546   10.265  -3.1900   72.487 -23.5336   75.953  204.536  242.705   22.617   10.147   48.741   19.848 -26.12478 22.29184 
1 1 1    9   14    2 o   47.717   17.934  215.999  185.198   0.0000   0.0000  215.999  185.198  ?   ?    47.717   17.934 0.000000 17.93390 
1 1 1    9   14    3 o   42.739   19.357   40.582  283.955   40.582  283.955   0.0000   0.0000   42.739   19.357  ?   ?  0.000000 19.35687 
1 1 1    9   14    4 o   50.565   16.270  259.166  149.034   0.0000   0.0000  259.166  149.034  ?   ?    50.565   16.270 0.000000 16.27028 
1 1 1    9   14    5 o   31.222   13.643   20.037  128.715  120.884  324.184   1.1641  140.244   45.501   20.638   31.231   13.916 14.26942 24.89137 
1 1 1    9   14    6 o   33.889   14.640   55.012  144.735   0.0000   0.0000   55.012  144.735  ?   ?    33.889   14.640 0.000000 14.63982 
1 1 1    9   14    7 o   28.163   12.372   15.867  107.089   1.8340  165.741   25.925  140.309   32.209   14.666   31.523   13.990 0.6853924 20.26810 
1 1 1    9   15    0 o   51.843   11.369  246.141   91.420  366.668  120.627   83.489  140.130   62.831   12.477   36.287   14.964 26.54470 19.48273 
1 1 1    9   15    1 o   44.136   11.631  180.939   83.036  274.120  105.784   31.363  134.026   53.969   12.530   32.457   14.054 21.51184 18.82853 
1 1 1    9   15    2 f   55.766   12.012  291.115  103.692  586.050  153.898   45.907  140.326   79.166   12.611   33.571   14.459 45.59574 19.18566 
1 1 1    9   15    3 o   53.341   11.134  264.714   91.666  399.402  118.943   67.710  143.851   65.247   11.866   34.662   14.777 30.58466 18.95148 
1 1 1    9   15    4 o   44.104   14.660  202.754  120.527  192.423  198.747  208.764  151.581   43.128   17.806   44.063   16.290 -0.9351311 24.13393 
1 1 1    9   16    0 o   40.073   15.457  159.581  139.843   0.0000   0.0000  159.581  139.843  ?   ?    40.073   15.457 0.000000 15.45749 
1 1 1    9   16    1 o   42.272   11.184  171.470   76.578  170.926   91.408  172.750  140.244   41.423   12.662   40.944   15.556 0.4789467 20.05817 
1 1 1   10  -16    0 o   39.957   8.4693  147.974   52.300  239.642   90.514  102.029   64.080   48.161   11.861   32.231   10.688 15.93012 15.96611 
1 1 1   10  -16    1 o   30.115   9.0032   85.271   46.587   97.444   73.975   77.270   59.974   31.721   11.434   28.957   10.310 2.763666 15.39622 
1 1 1   10  -16    2 o   47.228   10.255  216.730   75.040  174.539  250.019  220.907   78.667   38.977   17.848   47.336   10.674 -8.358757 20.79670 
1 1 1   10  -16    3 o   50.384   10.826  251.288   84.410  265.182  254.671  249.573   89.467   41.989   18.728   49.524   11.540 -7.534683 21.99778 
1 1 1   10  -16    4 o   35.842   8.9951  122.122   51.342  125.842   72.838  118.449   72.382   35.043   11.384   34.110   11.361 0.9326019 16.08354 
1 1 1   10  -16    5 o   20.987   8.6564   23.291   46.908   23.852   66.594   22.739   66.083   23.419   10.021   23.267   9.9694 0.1525497 14.13511 
1 1 1   10  -16    6 o   64.809   7.3047  376.193   74.192  417.934  111.274  342.784   99.550   63.838   11.344   57.871   11.190 5.967033 15.93395 
1 1 1   10  -16    7 o   23.842   9.2981   46.203   51.032   35.826   71.247   57.135   73.130   24.438   10.408   26.470   10.850 -2.032600 15.03527 
1 1 1   10  -16    8 o   50.615   8.4176  244.352   65.570  303.065  102.288  203.396   85.431   51.382   12.582   42.137   12.084 9.244877 17.44493 
1 1 1   10  -16    9 o   20.718   9.2122   7.7933   61.122   21.486   78.619 -13.1290   97.182   23.480   10.444   23.093   10.767 0.3871250 14.99981 
1 1 1   10  -15    0 o   49.773   10.626  234.628   81.794  338.696  100.965   35.916  139.517   59.752   10.999   31.567   13.982 28.18554 17.79008 
1 1 1   10  -15    1 o   64.782   6.8037  359.418   69.252  416.064  115.906  327.970   86.362   65.975   11.428   60.141   9.3032 5.834049 14.73616 
1 1 1   10  -15    2 o   61.123   6.9211  321.133   66.287  483.716  122.578  253.938   78.803   71.512   11.107   52.457   9.7780 19.05491 14.79760 
1 1 1   10  -15    3 o   25.420   9.0322   53.564   46.001   71.740   68.659   38.758   61.966   29.247   10.934   25.046   10.090 4.200439 14.87806 
1 1 1   10  -15    4 o   21.706   8.6701   27.519   45.330   43.005   65.866   13.585   62.479   25.836   10.405   22.620   9.6931 3.215683 14.22010 
1 1 1   10  -15    5 o   56.721   10.497  304.698   91.472   0.0000   0.0000  304.698   91.472  ?   ?    56.721   10.497 0.000000 10.49730 
1 1 1   10  -15    6 o   60.782   7.2075  322.051   68.514  280.221   90.778  377.417  104.438   53.811   10.949   62.784   10.820 -8.973137 15.39302 
1 1 1   10  -15    7 o   26.203   9.4974   58.518   51.140   58.930   69.961   58.046   74.940   27.512   10.840   27.777   11.129 -0.2648563 15.53578 
1 1 1   10  -15    8 o   36.758   9.6742  130.248   57.492  156.247   79.448  101.665   83.302   38.843   11.790   32.343   12.053 6.500328 16.86053 
1 1 1   10  -15    9 o   34.410   9.8052  116.395   56.425  100.805   75.775  135.798   84.535   31.774   11.554   35.645   12.274 -3.871052 16.85701 
1 1 1   10  -15   10 o   44.738   11.586  215.524   83.334  267.621   96.365   61.019  165.954   49.225   12.306   31.044   14.334 18.18145 18.89194 
1 1 1   10  -15   11 o   39.151   10.164  160.434   64.029  290.302  107.775   89.593   79.599   48.719   13.435   29.335   11.561 19.38462 17.72412 
1 1 1   10  -14    0 o  107.053   7.3257  967.668  124.335  1117.02  232.741  908.024  147.082  107.906   13.842  102.154   9.1228 5.751755 16.57765 
1 1 1   10  -14    1 o   20.707   8.2630   21.995   41.133   14.876   65.484   26.634   52.864   23.673   10.026   23.061   9.3093 0.6115589 13.68166 
1 1 1   10  -14    2 o   50.336   11.352  235.503   88.966  264.862   92.134 -169.4171  342.164   53.596   11.141   38.477   18.567 15.11967 21.65329 
1 1 1   10  -14    3 o   45.872   10.935  194.885   78.876  202.341   81.066   62.393  341.715   46.693   11.056   43.578   20.275 3.115444 23.09335 
1 1 1   10  -14    4 o   84.720   6.5285  601.572   87.540  668.320  143.320  561.852  110.561   86.026   10.674   80.330   8.7715 5.695900 13.81601 
1 1 1   10  -14    5 o   69.571   6.8978  409.900   75.534  563.857  131.889  334.758   92.141   78.650   10.798   61.062   9.7913 17.58754 14.57657 
1 1 1   10  -14    6 o   45.949   7.8388  184.689   55.390  211.609   79.759  159.613   76.980   47.560   10.765   40.906   11.382 6.654240 15.66640 
1 1 1   10  -14    7 o   83.310   10.701  642.224  138.913   0.0000   0.0000  642.224  138.913  ?   ?    83.310   10.701 0.000000 10.70129 
1 1 1   10  -14    8 o   29.597   9.6048   79.446   51.854  112.674   72.482   44.614   74.213   34.338   11.366   26.845   10.959 7.493275 15.78858 
1 1 1   10  -14    9 o   36.599   9.6837  126.693   57.406  157.873   80.548   94.506   81.837   39.601   11.838   32.093   11.949 7.507946 16.82034 
1 1 1   10  -14   10 o   60.519   7.6979  324.858   72.625  320.380  100.252  329.802  105.352   56.836   11.454   57.204   11.933 -0.3682632 16.54061 
1 1 1   10  -14   11 o   43.902   11.720  200.190   83.603  209.170   88.452  124.949  256.034   44.517   12.128   37.056   17.343 7.460598 21.16235 
1 1 1   10  -14   12 o   44.434   9.6975  195.076   66.800  213.072   91.938  174.951   97.222   43.440   12.559   38.557   13.167 4.883377 18.19599 
1 1 1   10  -14   13 o   35.700   10.322  135.442   62.107  195.838   99.052   96.316   79.725   39.418   13.291   29.982   11.641 9.435741 17.66861 
1 1 1   10  -13    0 o   70.248   6.0987  409.408   67.657  512.176  115.221  355.328   83.584   76.556   9.6504   64.339   8.3411 12.21693 12.75553 
1 1 1   10  -13    1 o   29.335   8.5207   74.980   42.233  101.873   65.961   56.295   54.980   33.906   10.815   27.116   9.8446 6.789936 14.62479 
1 1 1   10  -13    2 o   54.226   6.6637  247.174   56.423  297.943   90.269  214.620   72.283   57.829   10.157   49.193   9.5568 8.636463 13.94624 
1 1 1   10  -13    3 o   47.312   6.9908  189.978   51.166  190.066   75.504  189.903   69.578   45.733   10.564   46.086   9.7686 -0.3528366 14.38801 
1 1 1   10  -13    4 o   41.532   7.9898  149.872   51.006  161.775   71.218  137.336   73.086   42.103   10.609   38.681   11.202 3.421722 15.42827 
1 1 1   10  -13    5 o   51.730   7.2667  227.714   58.305  255.589   84.339  202.196   80.694   53.318   10.290   46.943   10.974 6.374672 15.04353 
1 1 1   10  -13    6 o   93.058   7.1352  728.334  105.100  810.828  163.463  670.197  137.225   95.003   10.990   87.081   10.065 7.922607 14.90279 
1 1 1   10  -13    7 o   72.731   6.7451  444.402   77.358  448.256  108.820  440.464  109.991   71.095   9.8619   70.299   10.099 0.7951813 14.11572 
1 1 1   10  -13    8 o   36.191   11.606  121.008   75.883   0.0000   0.0000  121.008   75.883  ?   ?    36.191   11.606 0.000000 11.60614 
1 1 1   10  -13    9 o   39.209   9.1151  139.263   55.924  164.214   77.398  112.006   80.894   41.519   11.359   34.861   12.007 6.657558 16.52839 
1 1 1   10  -13   10 o   70.117   7.3240  424.308   80.702  473.864  118.723  381.742  110.032   71.193   10.794   63.355   11.303 7.837490 15.62890 
1 1 1   10  -13   11 o   29.749   10.122   80.649   57.448   67.011   74.610  100.509   90.034   28.915   11.252   33.014   12.483 -4.099470 16.80587 
1 1 1   10  -13   12 o   49.538   11.670  247.579   90.691  259.328   96.625  160.637  262.841   50.245   12.183   39.330   18.117 10.91433 21.83215 
1 1 1   10  -13   13 o   55.244   9.0035  286.004   76.603  315.991  106.546  253.918  110.213   54.431   12.532   46.988   13.798 7.443104 18.63955 
1 1 1   10  -13   14 o   46.483   9.7728  216.652   70.158  289.895  110.469  167.141   90.826   48.912   13.644   37.555   12.727 11.35759 18.65838 
1 1 1   10  -12    0 o   85.889   8.6427  629.228  116.793  355.987  315.612  672.582  125.717   56.104   22.712   88.567   9.0254 -32.46279 24.43941 
1 1 1   10  -12    1 o   71.971   6.3980  429.958   72.680  576.701  133.100  367.612   86.756   80.921   10.564   65.532   8.5003 15.38885 13.55943 
1 1 1   10  -12    2 o   60.769   6.1668  306.581   58.945  347.370   94.973  281.023   75.177   62.989   9.7694   57.164   8.5040 5.824417 12.95222 
1 1 1   10  -12    3 o  137.609   7.7928  1591.66  170.342  1791.72  313.193  1507.61  202.992  137.874   14.457  132.080   9.7034 5.793274 17.41141 
1 1 1   10  -12    4 o   30.783   8.3090   82.788   41.746   78.847   59.425   86.629   58.658   30.574   10.295   31.646   10.210 -1.071278 14.49931 
1 1 1   10  -12    5 o   51.377   6.6116  221.776   52.923  230.225   74.876  213.341   74.814   51.054   9.5459   48.917   9.9278 2.136360 13.77260 
1 1 1   10  -12    6 o   87.220   9.6683  664.054  132.241  729.453  147.523  396.553  298.357   90.888   10.361   56.873   22.393 34.01460 24.67367 
1 1 1   10  -12    7 o   51.043   7.0308  220.769   55.722  215.999   74.852  226.699   83.451   49.154   9.8898   49.907   10.797 -0.7532425 14.64194 
1 1 1   10  -12    8 o   72.232   6.6357  436.601   75.596  404.845  100.015  478.921  115.457   67.924   9.4907   73.529   10.112 -5.604797 13.86824 
1 1 1   10  -12    9 o   61.479   10.671  341.441  100.842   0.0000   0.0000  341.441  100.842  ?   ?    61.479   10.671 0.000000 10.67063 
1 1 1   10  -12   10 o   72.681   7.2981  448.495   83.463  589.383  137.997  367.232  104.804   80.510   11.037   63.555   10.720 16.95492 15.38594 
1 1 1   10  -12   11 o   21.415   8.9625   15.370   51.336   12.771   67.300   18.986   79.388   23.506   10.066   25.552   10.937 -2.046421 14.86425 
1 1 1   10  -12   12 f   52.011   8.5307  242.076   68.315  252.337   93.514  230.332  100.040   50.740   11.781   47.522   12.877 3.217445 17.45333 
1 1 1   10  -12   13 o   48.243   11.974  234.894   91.710  268.840   98.705   20.511  248.049   51.523   12.199   35.520   16.763 16.00332 20.73178 
1 1 1   10  -12   14 o   41.644   10.574  172.043   70.361  235.916   98.380  105.164  100.669   46.832   12.804   32.946   12.996 13.88578 18.24347 
1 1 1   10  -12   15 o   28.252   10.609   77.143   64.784  110.397   91.091   43.109   92.154   31.996   12.438   26.578   11.581 5.417950 16.99454 
1 1 1   10  -11    0 o   42.418   6.9001  151.759   45.080  287.944   83.295   95.345   53.610   57.705   9.3713   33.076   9.5980 24.62858 13.41424 
1 1 1   10  -11    1 o   69.792   5.8971  400.730   65.032  356.882   87.545  454.716   97.139   64.680   8.7070   73.241   8.4716 -8.560555 12.14825 
1 1 1   10  -11    2 o   79.177   8.5883  531.713  106.721   0.0000   0.0000  531.713  106.721  ?   ?    79.177   8.5883 0.000000 8.588267 
1 1 1   10  -11    3 o  148.413   8.9436  1865.79  210.725  1782.78  273.981  1986.02  329.722  141.510   12.260  146.778   14.264 -5.267319 18.80851 
1 1 1   10  -11    4 o   99.548   6.4196  818.076  101.389  817.820  152.459  818.279  135.761   97.272   9.9673   98.151   8.7640 -0.8796082 13.27234 
1 1 1   10  -11    5 o   17.053   7.2670   2.0306   34.768  -2.9079   46.559   8.2565   52.276   19.025   8.2607   21.204   8.9682 -2.179424 12.19295 
1 1 1   10  -11    6 o   33.484   8.1484   97.770   43.106  119.259   58.913   73.010   63.239   36.594   9.8678   30.082   10.601 6.511507 14.48259 
1 1 1   10  -11    7 o   51.245   9.3322  230.358   73.468  236.891   75.730  125.843  302.899   51.904   9.4974   46.152   20.515 5.751785 22.60666 
1 1 1   10  -11    8 o  122.865   7.7177  1271.82  150.477  1299.89  225.343  1249.23  202.154  119.920   11.940  118.821   10.784 1.098373 16.08896 
1 1 1   10  -11    9 o   99.851   6.8997  833.276  109.214  876.352  167.894  801.679  143.795   99.271   10.777   95.996   9.5167 3.275330 14.37710 
1 1 1   10  -11   10 o   60.891   10.828  334.812  101.309   0.0000   0.0000  334.812  101.309  ?   ?    60.891   10.828 0.000000 10.82786 
1 1 1   10  -11   11 o   27.141   9.7218   58.215   53.397   34.127   69.890   91.991   82.760   26.081   10.639   33.158   12.072 -7.076532 16.09139 
1 1 1   10  -11   12 o  106.720   8.2595  981.496  139.499  1230.79  242.402  858.047  170.577  112.596   13.785   96.757   11.264 15.83897 17.80172 
1 1 1   10  -11   13 o   34.343   10.258  110.307   60.496   72.555   77.081  170.863   97.623   30.012   11.502   41.073   13.163 -11.06187 17.48022 
1 1 1   10  -11   14 o   35.130   12.407  121.291   86.677  121.291   86.677   0.0000   0.0000   35.130   12.407  ?   ?  0.000000 12.40712 
1 1 1   10  -11   15 o   69.017   8.4535  431.970   91.114  425.331  119.077  441.346  141.517   64.851   11.952   63.018   14.395 1.833199 18.70992 
1 1 1   10  -11   16 o   51.887   15.824  362.979  142.859   0.0000   0.0000  362.979  142.859  ?   ?    51.887   15.824 0.000000 15.82360 
1 1 1   10  -10    0 o   15.449   6.9499 -15.8303   35.891 -19.6000   36.495   95.277  198.130   15.246   6.9187   41.858   17.568 -26.61234 18.88129 
1 1 1   10  -10    1 o   84.703   6.0535  588.381   81.245  684.253  139.041  538.675  100.115   89.408   9.9170   80.242   7.9258 9.165871 12.69510 
1 1 1   10  -10    2 o   44.318   6.3076  163.611   43.328  192.830   63.893  138.733   58.955   47.345   8.7844   39.833   9.4260 7.511112 12.88469 
1 1 1   10  -10    3 o   70.430   5.8919  407.269   65.580  448.663  101.215  377.318   86.097   72.667   8.9198   66.866   8.2474 5.801628 12.14836 
1 1 1   10  -10    4 o  141.836   12.910  1794.16  288.867   0.0000   0.0000  1794.16  288.867  ?   ?   141.836   12.910 0.000000 12.90994 
1 1 1   10  -10    5 o   26.421   7.9798   58.867   36.460   56.451   47.938   62.183   56.156   26.774   9.2419   28.292   9.9872 -1.517559 13.60722 
1 1 1   10  -10    6 o   98.289   6.4970  796.864  101.281  802.780  150.612  791.980  136.842   96.587   9.9170   96.554   8.9888 0.3348541E-01 13.38455 
1 1 1   10  -10    7 o   20.204   7.9655   21.167   37.801   20.478   48.413   22.242   60.501   21.910   8.8862   23.969   9.8521 -2.058254 13.26759 
1 1 1   10  -10    8 o  105.854   8.6930  952.786  145.475  895.862  155.746  1342.17  407.340  101.858   9.7037  105.614   24.633 -3.755424 26.47531 
1 1 1   10  -10    9 o   23.940   8.7445   41.573   43.473   46.769   56.769   34.206   67.602   26.144   9.9058   26.022   10.519 0.1215267 14.44921 
1 1 1   10  -10   10 o   98.679   7.2267  816.326  112.953  922.689  181.603  749.217  144.251  101.419   11.425   92.566   9.9250 8.853714 15.13418 
1 1 1   10  -10   11 f  114.777   12.163  1200.71  219.273   0.0000   0.0000  1200.71  219.273  ?   ?   114.777   12.163 0.000000 12.16280 
1 1 1   10  -10   12 o   68.314   7.6284  396.803   81.702  428.258  113.970  363.548  117.185   69.064   10.691   62.513   12.191 6.551598 16.21469 
1 1 1   10  -10   13 o   24.011   9.6779   30.618   57.038   53.971   73.458  -4.8386   90.516   28.290   11.120   25.419   11.261 2.871864 15.82571 
1 1 1   10  -10   14 o   87.284   8.0848  663.690  111.278  782.457  169.526  573.774  147.504   90.471   12.047   76.952   12.442 13.51949 17.31904 
1 1 1   10  -10   15 o   26.682   10.506   51.948   65.670   61.402   82.971   36.095  107.446   28.957   11.672   28.908   12.551 0.4912567E-01 17.13917 
1 1 1   10  -10   16 o   78.843   8.6901  567.756  107.468  653.362  153.594  485.652  150.421   79.681   12.496   65.554   14.744 14.12685 19.32687 
1 1 1   10  -10   17 o   22.550   10.110   5.9062   75.265   62.580   97.827 -76.3027  117.822   28.211   12.110   22.870   11.000 5.341301 16.36041 
1 1 1   10   -9    0 o   44.562   6.0142  164.292   41.655  210.064   63.699  130.094   55.060   49.776   8.3167   38.779   9.0644 10.99676 12.30168 
1 1 1   10   -9    1 o  100.201   8.5722  838.993  135.685  908.869  168.895  711.812  227.857  103.240   10.398   86.692   17.086 16.54872 20.00131 
1 1 1   10   -9    2 o   22.203   7.4554   38.413   31.164   44.175   41.656   31.087   46.966   24.373   8.6019   23.174   8.9527 1.198244 12.41548 
1 1 1   10   -9    3 o   69.732   5.9987  398.659   66.071  435.005   98.071  368.453   89.405   71.813   8.7423   66.036   8.6999 5.776924 12.33357 
1 1 1   10   -9    4 o   92.957   5.9941  706.811   88.400  676.124  126.796  735.834  123.310   89.525   9.0016   93.785   8.3300 -4.260239 12.26448 
1 1 1   10   -9    5 o   19.652   8.5286  -3.7314   49.573   0.0000   0.0000  -3.7314   49.573  ?   ?    19.652   8.5286 0.000000 8.528558 
1 1 1   10   -9    6 o   91.531   6.0631  686.928   88.016  639.216  121.573  739.482  127.593   86.930   8.8932   93.702   8.6342 -6.771950 12.39515 
1 1 1   10   -9    7 o   56.512   6.3392  264.620   56.155  282.335   79.615  247.082   79.218   57.369   8.9965   53.310   9.6727 4.059139 13.20979 
1 1 1   10   -9    8 o   49.201   6.9328  203.100   52.898  169.905   67.780  254.821   84.605   43.876   9.9181   53.839   10.226 -9.962742 14.24578 
1 1 1   10   -9    9 o   80.476   6.8903  538.622   87.591  544.102  118.703  532.071  129.781   79.429   9.5615   77.795   10.746 1.634850 14.38403 
1 1 1   10   -9   10 o   51.634   7.7106  226.977   61.557  279.246   87.819  176.490   86.311   56.188   10.174   43.767   12.003 12.42053 15.73481 
1 1 1   10   -9   11 o   86.016   10.941  658.076  146.706   0.0000   0.0000  658.076  146.706  ?   ?    86.016   10.941 0.000000 10.94063 
1 1 1   10   -9   12 o   65.024   7.8041  359.748   79.323  461.589  120.349  281.522  105.477   71.841   10.840   54.930   12.340 16.91045 16.42503 
1 1 1   10   -9   13 o   28.389   10.135   64.307   57.991   29.502   73.193  122.998   95.045   26.118   10.796   37.104   13.002 -10.98688 16.89977 
1 1 1   10   -9   14 o   23.367   9.6691   22.362   58.793   26.835   74.048   14.731   96.711   25.763   10.771   27.431   11.908 -1.668629 16.05713 
1 1 1   10   -9   15 o   58.800   11.996  335.339  108.695  335.339  108.695   0.0000   0.0000   58.800   11.996  ?   ?  0.000000 11.99576 
1 1 1   10   -9   16 o   72.324   8.5740  469.007   96.983  474.677  128.518  461.507  147.806   69.280   12.069   65.409   14.544 3.871117 18.89920 
1 1 1   10   -9   17 o   25.982   11.953  -8.4383  113.894   0.0000   0.0000  -8.4383  113.894  ?   ?    25.982   11.953 0.000000 11.95254 
1 1 1   10   -8    0 o  139.938   7.3001  1604.93  162.376  1807.98  308.687  1527.25  190.924  143.948   13.606  135.634   8.8742 8.314362 16.24409 
1 1 1   10   -8    1 o   67.146   5.4028  366.784   57.373  324.852   76.416  420.961   86.860   62.474   7.8414   71.257   7.7682 -8.782402 11.03776 
1 1 1   10   -8    2 o   30.453   8.4758   78.837   42.681   73.352   43.961  168.929  178.165   29.518   8.7277   46.366   17.553 -16.84780 19.60333 
1 1 1   10   -8    3 o   50.520   5.7997  209.533   45.887  202.504   63.151  217.396   66.790   48.916   8.3964   50.665   8.5706 -1.749050 11.99811 
1 1 1   10   -8    4 o   31.054   7.4404   82.185   36.371   79.156   48.243   86.173   55.360   30.603   9.1649   31.970   9.8679 -1.367096 13.46734 
1 1 1   10   -8    5 o  167.502   8.3256  2323.14  222.433  2395.74  381.499  2285.75  273.786  163.291   14.809  164.087   10.516 -0.7958832 18.16277 
1 1 1   10   -8    6 o   89.086   6.6340  652.513   93.590  710.268  141.422  607.512  124.836   91.369   9.8603   84.678   9.4015 6.691109 13.62405 
1 1 1   10   -8    7 o   51.922   6.7003  224.301   54.195  227.380   72.121  220.307   82.140   51.426   9.1267   50.019   10.624 1.406937 14.00567 
1 1 1   10   -8    8 o   67.506   6.6028  376.989   70.184  457.443  108.136  318.429   92.256   73.115   9.4968   60.654   9.8758 12.46046 13.70109 
1 1 1   10   -8    9 o   61.406   9.3802  324.689   88.959  324.689   88.959   0.0000   0.0000   61.406   9.3802  ?   ?  0.000000 9.380201 
1 1 1   10   -8   10 o  137.344   8.6276  1592.31  188.043  2105.52  385.056  1431.59  215.486  147.693   16.635  128.404   10.617 19.28836 19.73425 
1 1 1   10   -8   11 o   62.699   7.1898  330.061   70.602  372.409  100.525  288.838   99.181   65.232   9.9788   56.556   11.389 8.675663 15.14191 
1 1 1   10   -8   12 o   43.969   12.500  180.392   91.808   0.0000   0.0000  180.392   91.808  ?   ?    43.969   12.500 0.000000 12.49960 
1 1 1   10   -8   13 o   56.188   8.5384  272.637   74.114  325.827  105.079  219.982  104.549   59.870   11.420   48.070   13.222 11.80047 17.47148 
1 1 1   10   -8   14 o   28.097   10.293   60.676   60.295   67.011   77.803   51.150   95.405   30.265   11.566   30.341   12.410 -0.7557678E-01 16.96376 
1 1 1   10   -8   15 o   33.871   12.197  101.536   84.157  101.536   84.157   0.0000   0.0000   33.871   12.197  ?   ?  0.000000 12.19721 
1 1 1   10   -8   16 o   33.734   11.235  107.165   70.782  130.396   92.424   74.213  110.076   36.542   12.820   32.101   13.253 4.440872 18.43869 
1 1 1   10   -8   17 o   35.773   11.564  127.901   75.224  155.922   97.642   86.985  117.990   38.415   13.194   32.663   13.622 5.752373 18.96379 
1 1 1   10   -8   18 o   23.633   10.426   16.237   76.794   24.470  100.256   4.5484  119.455   26.213   11.716   26.562   12.227 -0.3495979 16.93466 
1 1 1   10   -7    0 o  118.403   6.1545  1137.32  115.830  998.293  148.689  1351.93  184.733  110.041   8.5383  127.870   9.1173 -17.82922 12.49112 
1 1 1   10   -7    1 o  180.731   8.1443  2672.26  234.776  2390.86  305.049  3081.13  367.708  168.594   11.411  190.831   12.144 -22.23764 16.66380 
1 1 1   10   -7    2 o   55.158   5.7628  248.415   49.952  322.819   80.384  201.609   63.756   62.269   8.3001   48.938   8.4749 13.33108 11.86234 
1 1 1   10   -7    3 o   81.832   7.9812  553.016  102.847  610.682  124.149  426.876  183.616   85.546   9.2457   67.941   16.989 17.60458 19.34151 
1 1 1   10   -7    4 o  160.019   9.2868  2126.74  236.012  2175.43  346.042  2084.38  322.720  158.083   13.864  155.373   13.146 2.710266 19.10530 
1 1 1   10   -7    5 o  192.053   10.963  3118.65  334.432  3219.25  499.909  3037.15  449.943  188.123   16.838  184.508   15.431 3.615128 22.83928 
1 1 1   10   -7    6 o   58.157   9.6011  288.838   85.954   0.0000   0.0000  288.838   85.954  ?   ?    58.157   9.6011 0.000000 9.601139 
1 1 1   10   -7    7 o   17.181   7.3546   0.0180   35.902   12.552   45.594 -20.4374   58.246   20.653   8.5280   19.952   8.9235 0.7006283 12.34325 
1 1 1   10   -7    8 o   65.748   6.5137  356.689   67.410  388.911   96.906  326.478   93.832   67.603   9.2282   61.565   9.8903 6.037476 13.52693 
1 1 1   10   -7    9 o   38.964   8.0624  130.280   48.455  131.615   63.696  128.445   74.650   38.663   10.186   38.164   11.394 0.4987221 15.28347 
1 1 1   10   -7   10 o  117.787   7.8903  1157.33  147.381  1485.24  279.312  1030.81  173.500  127.915   13.914  109.667   10.030 18.24751 17.15245 
1 1 1   10   -7   11 o   74.876   7.0552  467.069   83.266  555.646  129.977  405.414  108.440   79.811   10.462   68.109   10.304 11.70246 14.68439 
1 1 1   10   -7   12 o  106.674   11.388  1008.05  190.771   0.0000   0.0000  1008.05  190.771  ?   ?   106.674   11.388 0.000000 11.38807 
1 1 1   10   -7   13 o   59.046   8.1957  298.226   75.105  375.335  112.879  236.973  100.607   64.513   11.386   50.371   12.564 14.14200 16.95583 
1 1 1   10   -7   14 o   33.778   10.478  100.948   62.333  106.089   83.936   94.626   93.074   35.062   12.222   34.290   12.748 0.7720070 17.66008 
1 1 1   10   -7   15 o   40.240   10.522  148.365   68.299  161.125   91.652  132.428  102.424   41.216   12.693   38.102   13.484 3.114063 18.51809 
1 1 1   10   -7   16 o   79.515   8.5173  554.305  106.342  802.699  184.280  430.290  130.210   90.699   13.119   66.433   12.752 24.26566 18.29569 
1 1 1   10   -7   17 o   50.769   10.860  247.177   85.278  338.997  119.464  151.776  121.771   57.345   13.316   38.373   14.515 18.97227 19.69829 
1 1 1   10   -7   18 o   41.096   12.062  179.827   84.235  237.460  114.795  112.592  123.989   44.913   14.262   33.723   14.005 11.19005 19.98833 
1 1 1   10   -6    0 o   53.013   8.4599  234.534   69.130   0.0000   0.0000  234.534   69.130  ?   ?    53.013   8.4599 0.000000 8.459872 
1 1 1   10   -6    1 o  111.076   5.9323  997.910  104.722  886.107  140.057  1139.67  157.708  103.867   8.5293  117.908   8.4416 -14.04124 12.00040 
1 1 1   10   -6    2 o   45.643   6.0911  171.057   43.237  203.723   62.223  140.558   60.124   49.379   8.1871   40.599   9.4600 8.780437 12.51085 
1 1 1   10   -6    3 o  134.887   8.0350  1488.91  172.088  1823.43  324.139  1357.61  203.071  145.632   14.132  127.871   10.037 17.76112 17.33389 
1 1 1   10   -6    4 o   80.326   8.7368  534.997  110.132  534.997  110.132   0.0000   0.0000   80.326   8.7368  ?   ?  0.000000 8.736780 
1 1 1   10   -6    5 o   96.704   6.7716  763.304  103.789  964.149  187.682  674.823  124.571  106.755   11.188   90.191   8.7702 16.56399 14.21612 
1 1 1   10   -6    6 o  107.831   7.1866  952.813  122.896  1195.84  226.291  851.150  146.361  118.053   12.193  101.034   9.1824 17.01882 15.26418 
1 1 1   10   -6    7 o   28.703   8.4559   69.324   41.331   97.878   55.343   33.314   62.149   33.811   9.7348   25.693   10.187 8.118126 14.09046 
1 1 1   10   -6    8 o  103.044   7.1856  874.496  117.362  1059.26  203.530  782.457  143.649  110.706   11.704   96.326   9.4721 14.38021 15.05648 
1 1 1   10   -6    9 o   32.982   8.6628   93.870   46.160  113.893   62.768   70.287   68.121   36.150   10.355   30.488   10.974 5.661503 15.08880 
1 1 1   10   -6   10 o   65.242   9.5146  364.930   96.098  364.930   96.098   0.0000   0.0000   65.242   9.5146  ?   ?  0.000000 9.514648 
1 1 1   10   -6   11 o   55.797   7.5512  261.929   65.477  294.041   93.323  230.794   91.890   57.887   10.494   50.655   11.620 7.232189 15.65724 
1 1 1   10   -6   12 o   59.535   7.6210  298.927   70.707  351.353  105.380  255.995   95.360   62.991   10.882   53.236   11.561 9.754234 15.87721 
1 1 1   10   -6   13 o   31.180   10.235   82.709   58.815   43.915   78.363  132.753   89.004   28.282   11.363   38.454   12.589 -10.17165 16.95868 
1 1 1   10   -6   14 o   99.971   8.1111  845.045  128.222  1337.29  276.237  709.861  144.761  118.566   14.938   90.069   10.260 28.49691 18.12217 
1 1 1   10   -6   15 o   73.778   8.5436  467.300   98.678  788.066  184.948  339.647  116.673   92.247   12.925   60.356   12.530 31.89085 18.00099 
1 1 1   10   -6   16 o   34.692   11.088  110.595   69.308  118.771   94.812  101.211  101.570   36.088   12.951   34.625   13.219 1.463326 18.50602 
1 1 1   10   -6   17 o   32.124   11.512   92.918   74.881   65.702   97.770  131.534  116.461   30.730   12.565   37.059   14.153 -6.329576 18.92591 
1 1 1   10   -6   18 o   45.422   15.247  244.208  130.343   0.0000   0.0000  244.208  130.343  ?   ?    45.422   15.247 0.000000 15.24715 
1 1 1   10   -5    0 o  139.842   6.8525  1579.19  152.845  1664.09  276.580  1541.86  183.393  141.092   12.416  137.509   8.4018 3.582443 14.99198 
1 1 1   10   -5    1 o   88.997   6.5206  642.276   91.916  1006.42  202.621  547.923  103.139  109.733   11.760   81.806   8.0071 27.92718 14.22693 
1 1 1   10   -5    2 o   96.145   6.6671  749.915  101.611  994.228  194.276  657.914  119.218  109.172   11.321   89.555   8.4459 19.61681 14.12469 
1 1 1   10   -5    3 o  124.282   7.6188  1257.80  150.300  1489.31  266.914  1150.31  181.876  132.923   12.746  118.055   9.7459 14.86751 16.04481 
1 1 1   10   -5    4 o   53.536   8.5288  239.330   70.385  239.330   70.385   0.0000   0.0000   53.536   8.5288  ?   ?  0.000000 8.528826 
1 1 1   10   -5    5 o   84.520   6.3284  580.945   84.694  618.730  125.812  549.630  114.533   86.311   9.2849   81.406   8.9697 4.904816 12.90987 
1 1 1   10   -5    6 o  139.683   8.3378  1604.19  184.916  1912.04  336.150  1470.61  221.430  148.335   14.389  132.524   10.563 15.81148 17.84976 
1 1 1   10   -5    7 o  126.715   7.8933  1320.75  158.742  1575.48  283.810  1204.78  191.498  134.771   13.380  119.838   10.113 14.93263 16.77154 
1 1 1   10   -5    8 o  102.230   7.0918  858.108  114.924  946.265  179.833  797.252  149.415  105.425   10.849   97.286   9.7605 8.138611 14.59372 
1 1 1   10   -5    9 o   86.841   6.9447  620.989   95.388  856.028  178.328  526.786  112.896   99.572   11.436   79.033   9.1235 20.53968 14.62929 
1 1 1   10   -5   10 o   70.849   9.5176  428.095  104.835  428.095  104.835   0.0000   0.0000   70.849   9.5176  ?   ?  0.000000 9.517572 
1 1 1   10   -5   11 o   37.676   9.2378  123.789   55.088  141.452   75.617  103.813   80.417   39.901   11.344   35.221   11.975 4.680035 16.49553 
1 1 1   10   -5   12 o  106.170   7.8281  941.758  131.628  1504.76  301.669  809.365  146.288  127.048   15.188   97.316   9.5474 29.73186 17.93929 
1 1 1   10   -5   13 o   63.679   7.8834  342.885   78.360  469.555  125.607  262.174  100.263   72.773   11.179   53.613   12.022 19.15997 16.41588 
1 1 1   10   -5   14 o   68.567   8.1622  399.477   87.513  588.895  149.525  300.789  107.929   80.865   11.953   57.267   12.190 23.59861 17.07250 
1 1 1   10   -5   15 o   39.297   10.713  139.646   68.991  176.652   97.699  102.837   97.438   43.423   13.051   35.421   13.068 8.001526 18.46873 
1 1 1   10   -5   16 o   43.859   13.305  186.977  101.193  186.977  101.193   0.0000   0.0000   43.859   13.305  ?   ?  0.000000 13.30477 
1 1 1   10   -5   17 o   74.378   9.0762  491.835  105.442  663.198  167.339  378.994  135.791   82.179   13.214   60.718   14.264 21.46099 19.44397 
1 1 1   10   -5   18 o   53.160   15.320  321.031  137.001   0.0000   0.0000  321.031  137.001  ?   ?    53.160   15.320 0.000000 15.31953 
1 1 1   10   -5   19 o   64.426   15.105  494.106  152.523  494.106  152.523   0.0000   0.0000   64.426   15.105  ?   ?  0.000000 15.10495 
1 1 1   10   -4    0 o   71.851   5.7724  417.424   65.595  400.699   87.335  439.070   99.355   69.950   7.9699   73.090   8.6929 -3.139915 11.79349 
1 1 1   10   -4    1 o   92.157   9.2673  697.260  134.375   0.0000   0.0000  697.260  134.375  ?   ?    92.157   9.2673 0.000000 9.267271 
1 1 1   10   -4    2 o  143.618   8.3315  1678.01  190.032  2269.73  411.656  1517.76  214.223  163.047   16.036  135.992   9.9451 27.05544 18.86990 
1 1 1   10   -4    3 o  165.831   9.2654  2248.99  244.092  3066.42  548.347  2046.99  272.588  187.089   18.623  157.422   10.924 29.66695 21.59039 
1 1 1   10   -4    4 o  131.986   11.466  1451.10  238.986  1451.10  238.986   0.0000   0.0000  131.986   11.466  ?   ?  0.000000 11.46612 
1 1 1   10   -4    5 o   59.336   6.2183  287.220   57.977  345.663   88.240  242.826   76.906   64.493   8.8082   53.734   9.3105 10.75938 12.81683 
1 1 1   10   -4    6 o  180.438   10.098  2698.46  289.450  3389.97  586.109  2475.41  332.874  193.165   19.281  171.269   12.266 21.89590 22.85198 
1 1 1   10   -4    7 o   89.776   9.7456  674.335  137.310   0.0000   0.0000  674.335  137.310  ?   ?    89.776   9.7456 0.000000 9.745559 
1 1 1   10   -4    8 o   91.211   6.9214  681.732   99.944  878.790  178.113  591.171  120.745  101.587   11.177   84.053   9.1543 17.53397 14.44757 
1 1 1   10   -4    9 o   67.549   6.8315  376.128   72.592  491.667  118.112  305.991   92.023   76.046   9.9783   59.732   10.013 16.31409 14.13612 
1 1 1   10   -4   10 o  107.576   10.682  990.163  180.862  990.163  180.862   0.0000   0.0000  107.576   10.682  ?   ?  0.000000 10.68180 
1 1 1   10   -4   11 o   96.993   7.3324  778.694  112.599  925.941  186.856  694.740  141.093  103.168   11.554   90.203   9.9735 12.96519 15.26288 
1 1 1   10   -4   12 o   86.851   7.7850  629.966  106.701  1109.67  236.618  507.520  119.547  110.793   13.680   76.768   10.001 34.02525 16.94575 
1 1 1   10   -4   13 o   75.844   7.6606  482.319   91.403  708.641  164.110  380.538  110.053   89.350   11.804   65.674   10.887 23.67594 16.05858 
1 1 1   10   -4   14 o   65.782   8.4779  369.064   86.883  587.188  150.326  259.654  106.466   80.841   12.024   52.913   12.763 27.92808 17.53488 
1 1 1   10   -4   15 o   67.502   8.7370  390.730   91.861  672.140  167.367  269.409  109.892   85.942   12.582   53.671   12.979 32.27142 18.07680 
1 1 1   10   -4   16 o   56.465   12.615  301.032  110.751  301.032  110.751   0.0000   0.0000   56.465   12.615  ?   ?  0.000000 12.61512 
1 1 1   10   -4   17 o   65.860   9.4125  387.732   96.063  482.400  141.161  306.073  131.104   70.338   13.063   54.149   14.770 16.18874 19.71830 
1 1 1   10   -4   19 o   89.673   9.3555  755.081  131.842  1010.49  228.630  627.835  161.376   91.606   16.242   75.393   13.933 16.21321 21.39923 
1 1 1   10   -3    0 o   43.511   6.4228  155.413   43.235  191.936   59.412  114.300   63.035   48.132   8.0211   36.932   10.308 11.19953 13.06112 
1 1 1   10   -3    1 o   59.325   9.0069  291.440   82.550   0.0000   0.0000  291.440   82.550  ?   ?    59.325   9.0069 0.000000 9.006932 
1 1 1   10   -3    2 o  118.675   7.4528  1140.97  140.357  1535.65  287.082  1016.99  160.898  135.554   13.456  111.576   9.1207 23.97832 16.25545 
1 1 1   10   -3    3 o  105.599   7.0509  903.527  118.078  1208.84  232.308  797.171  137.110  120.460   12.262   98.718   8.8000 21.74165 15.09275 
1 1 1   10   -3    4 f   94.793   9.3802  739.615  139.964  739.615  139.964   0.0000   0.0000   94.793   9.3802  ?   ?  0.000000 9.380209 
1 1 1   10   -3    5 o  129.170   7.8987  1359.57  161.954  1530.77  269.235  1262.50  202.734  134.922   12.659  123.498   10.389 11.42389 16.37574 
1 1 1   10   -3    6 o   22.494   8.0875   35.065   36.986   13.763   46.905   70.084   60.139   21.217   8.6925   30.231   10.356 -9.013647 13.52033 
1 1 1   10   -3    7 o   55.828   10.011  264.857   85.867   0.0000   0.0000  264.857   85.867  ?   ?    55.828   10.011 0.000000 10.01073 
1 1 1   10   -3    8 o   77.506   6.8769  492.447   84.133  704.414  152.464  399.642  100.883   91.236   10.679   68.918   9.4243 22.31748 14.24285 
1 1 1   10   -3    9 o   63.721   6.9003  334.909   69.012  378.831   99.820  294.691   95.518   66.833   9.6430   58.422   10.642 8.410500 14.36141 
1 1 1   10   -3   10 o   78.586   9.6139  523.535  117.993  523.535  117.993   0.0000   0.0000   78.586   9.6139  ?   ?  0.000000 9.613857 
1 1 1   10   -3   11 o  162.516   9.6335  2226.83  248.602  3021.71  544.737  2017.72  279.394  175.174   19.846  152.892   11.542 22.28249 22.95857 
1 1 1   10   -3   12 o   65.556   7.9542  360.951   81.469  502.886  128.844  266.401  105.160   75.985   10.947   54.286   12.415 21.69964 16.55175 
1 1 1   10   -3   13 o   29.861   10.240   72.161   58.803   48.890   76.848  105.032   91.334   28.797   11.356   35.752   12.724 -6.955107 17.05494 
1 1 1   10   -3   14 o   84.924   8.0019  607.043  107.113  764.735  174.430  511.584  135.714   92.480   12.117   75.784   11.596 16.69630 16.77170 
1 1 1   10   -3   15 f   91.209   8.3272  703.842  119.809  1025.93  222.889  572.961  142.081  105.683   13.533   80.250   11.422 25.43243 17.70948 
1 1 1   10   -3   16 o   52.583   13.329  264.857  111.943  264.857  111.943   0.0000   0.0000   52.583   13.329  ?   ?  0.000000 13.32920 
1 1 1   10   -3   17 o   75.341   12.529  541.419  145.277  541.419  145.277   0.0000   0.0000   75.341   12.529  ?   ?  0.000000 12.52927 
1 1 1   10   -3   18 o   52.992   16.160  321.193  148.994   0.0000   0.0000  321.193  148.994  ?   ?    52.992   16.160 0.000000 16.15963 
1 1 1   10   -3   19 o   68.181   10.778  455.976  113.313  786.928  201.642  303.227  136.990   81.306   16.118   49.437   15.566 31.86951 22.40771 
1 1 1   10   -2    0 o   98.904   6.9575  790.711  109.059  834.078  154.814  747.988  153.658  100.966   9.7338   95.428   10.256 5.537827 14.13985 
1 1 1   10   -2    1 o  103.954   7.0235  873.626  115.773  847.086  150.480  912.121  181.230  101.820   9.3709  105.240   10.957 -3.420555 14.41779 
1 1 1   10   -2    2 o   56.224   6.5307  257.570   57.475  228.599   68.476  326.640  105.731   52.533   8.4595   62.387   11.029 -9.854145 13.89944 
1 1 1   10   -2    3 o  171.407   9.7361  2398.49  265.086  2491.67  396.807  2323.39  356.241  172.300   14.575  166.937   13.494 5.362701 19.86303 
1 1 1   10   -2    4 o   94.304   9.3785  730.997  139.198  730.997  139.198   0.0000   0.0000   94.304   9.3785  ?   ?  0.000000 9.378523 
1 1 1   10   -2    5 o   77.912   6.6080  493.290   81.344  539.468  116.305  449.069  113.813   80.833   9.1837   73.429   9.9758 7.404411 13.55937 
1 1 1   10   -2    6 o  109.167   7.2704  970.184  125.871  1020.24  184.676  926.754  172.015  110.730   10.585  105.592   10.346 5.138618 14.80184 
1 1 1   10   -2    7 o   93.840   6.9233  718.014  102.894  809.284  159.614  653.118  134.592   98.397   10.324   88.546   9.6879 9.851379 14.15761 
1 1 1   10   -2    8 o   32.390   8.8845   89.168   47.280   99.098   59.390   71.986   78.124   34.217   10.151   31.905   11.712 2.312212 15.49870 
1 1 1   10   -2    9 o  112.732   7.5908  1045.27  135.696  1051.13  188.380  1038.94  195.630  111.394   10.735  110.419   11.266 0.9751129 15.56144 
1 1 1   10   -2   10 o  100.051   10.257  849.524  161.374  849.524  161.374   0.0000   0.0000  100.051   10.257  ?   ?  0.000000 10.25724 
1 1 1   10   -2   11 o   48.729   8.6375  202.472   64.675  222.014   84.997  175.596   99.677   50.244   10.918   44.252   13.156 5.992153 17.09609 
1 1 1   10   -2   12 f  107.649   8.1114  966.197  138.251  1225.92  241.096  838.956  168.753  117.467   13.091   98.557   10.918 18.90989 17.04620 
1 1 1   10   -2   13 o   51.436   9.4030  229.313   74.301  305.747  102.461  144.541  107.905   58.630   11.367   40.588   13.872 18.04224 17.93398 
1 1 1   10   -2   14 o   85.402   8.4802  616.830  113.988  833.266  186.280  487.277  144.120   96.486   12.390   73.232   12.805 23.25481 17.81807 
1 1 1   10   -2   15 o   78.017   8.9960  520.379  109.894  777.254  182.640  374.604  137.587   92.728   12.681   63.081   14.036 29.64775 18.91627 
1 1 1   10   -2   16 o   43.610   12.074  177.267   86.849  275.994  114.087   41.208  133.932   53.754   13.364   33.144   14.197 20.61040 19.49709 
1 1 1   10   -2   17 o   39.049   12.621  146.046   89.602  211.121  113.226   37.013  146.561   45.696   14.114   33.048   14.496 12.64858 20.23207 
1 1 1   10   -2   18 o   38.767   12.753  149.936   91.298  142.265  118.018  161.369  144.076   37.950   14.306   39.773   15.592 -1.822430 21.16043 
1 1 1   10   -2   19 o   99.582   10.047  942.339  157.404  1934.80  409.644  770.425  170.493  107.773   24.398   85.950   12.829 21.82352 27.56559 
1 1 1   10   -1    0 o  211.699   17.184  3775.30  575.237   0.0000   0.0000  3775.30  575.237  ?   ?   211.699   17.184 0.000000 17.18408 
1 1 1   10   -1    1 o   39.624   8.0481  131.138   49.130  122.917   54.462  167.060  113.846   38.227   9.0689   45.097   14.189 -6.870193 16.83970 
1 1 1   10   -1    2 o  216.106   11.446  3827.27  393.114  3518.41  434.250  5229.66  925.330  206.225   13.272  242.017   24.299 -35.79236 27.68738 
1 1 1   10   -1    3 o  161.710   9.2599  2129.48  237.849  1979.51  284.373  2478.66  433.933  154.987   11.587  171.086   16.091 -16.09898 19.82864 
1 1 1   10   -1    4 o  149.082   12.545  1849.44  295.539  1849.44  295.539   0.0000   0.0000  149.082   12.545  ?   ?  0.000000 12.54523 
1 1 1   10   -1    5 o   89.353   6.9027  648.526   97.615  590.359  115.079  797.740  184.315   84.786   8.6298   97.463   12.118 -12.67645 14.87685 
1 1 1   10   -1    6 o  138.262   8.3591  1562.43  183.478  1448.66  219.965  1822.62  332.642  132.182   10.520  145.990   14.476 -13.80833 17.89500 
1 1 1   10   -1    7 o  106.798   7.4470  931.584  126.063  958.459  175.861  903.179  180.801  107.152   10.422  103.680   11.106 3.472176 15.22980 
1 1 1   10   -1    8 o  132.619   8.3577  1447.69  175.886  1402.32  229.647  1512.07  273.553  128.889   11.284  132.628   13.102 -3.739899 17.29196 
1 1 1   10   -1    9 o  140.972   8.7270  1646.25  195.266  1544.59  240.320  1843.75  334.975  134.874   11.274  144.438   14.747 -9.564346 18.56293 
1 1 1   10   -1   10 f   98.693   10.249  825.949  158.982  825.949  158.982   0.0000   0.0000   98.693   10.249  ?   ?  0.000000 10.24886 
1 1 1   10   -1   11 o   81.938   7.9960  559.040  103.170  651.817  146.146  466.873  145.665   87.135   10.743   72.311   13.112 14.82337 16.95113 
1 1 1   10   -1   12 o   92.421   13.187  762.458  188.886   0.0000   0.0000  762.458  188.886  ?   ?    92.421   13.187 0.000000 13.18735 
1 1 1   10   -1   13 o   61.142   8.8866  319.041   84.127  343.793  107.312  279.571  135.510   62.393   11.194   54.266   15.102 8.127220 18.79872 
1 1 1   10   -1   14 o   65.946   9.5748  375.211   97.769  463.783  131.549  265.913  146.132   72.103   11.850   52.365   16.011 19.73807 19.91910 
1 1 1   10   -1   15 o   70.245   9.1870  423.615  100.467  477.603  132.543  350.703  154.031   73.097   11.767   59.851   15.875 13.24597 19.76062 
1 1 1   10   -1   16 o   47.717   13.785  219.982  110.803  219.982  110.803   0.0000   0.0000   47.717   13.785  ?   ?  0.000000 13.78477 
1 1 1   10   -1   17 o   49.509   12.435  236.765   98.063  285.668  125.965  161.532  156.237   52.907   14.497   41.262   16.218 11.64499 21.75274 
1 1 1   10   -1   18 o   82.400   10.355  627.267  133.092  864.970  206.723  458.987  173.935   91.091   14.731   62.989   16.943 28.10198 22.45134 
1 1 1   10   -1   19 o   55.677   15.584  371.758  143.869   0.0000   0.0000  371.758  143.869  ?   ?    55.677   15.584 0.000000 15.58444 
1 1 1   10    0    0 o  216.684   11.536  3838.91  397.268  3535.49  446.608  4989.02  869.502  206.926   13.607  238.723   23.125 -31.79761 26.83175 
1 1 1   10    0    1 o  183.050   10.086  2728.32  293.333  2507.93  332.300  3506.22  624.289  174.732   11.996  202.130   19.610 -27.39784 22.98846 
1 1 1   10    0    2 o   73.939   6.9405  443.764   80.895  395.822   90.706  630.111  178.828   69.511   8.3481   86.512   13.392 -17.00045 15.78121 
1 1 1   10    0    3 o  175.180   9.7211  2503.18  270.558  2290.06  298.905  3469.64  636.511  166.881   11.296  199.367   20.300 -32.48586 23.23083 
1 1 1   10    0    4 o  118.434   7.6990  1138.93  144.648  1024.31  159.901  1655.15  339.348  111.909   9.0352  139.424   15.523 -27.51487 17.96107 
1 1 1   10    0    5 o   31.793   9.1404   84.367   48.822   61.036   52.463  235.184  133.387   28.359   9.6725   52.065   15.149 -23.70598 17.97336 
1 1 1   10    0    6 f  173.770   15.266  2596.54  418.828   0.0000   0.0000  2596.54  418.828  ?   ?   173.770   15.266 0.000000 15.26576 
1 1 1   10    0    7 f   63.587   7.3256  332.671   72.940  303.390   84.039  422.079  146.853   60.207   9.0298   69.433   13.747 -9.226574 16.44709 
1 1 1   10    0    8 o  138.756   8.5464  1586.80  188.227  1442.97  211.688  2129.91  411.358  131.407   10.179  153.918   17.042 -22.51031 19.85036 
1 1 1   10    0    9 o  200.328   11.384  3401.13  362.247  3145.27  418.729  4162.26  722.205  189.886   13.922  205.439   22.403 -15.55257 26.37674 
1 1 1   10    0   10 o   43.503   9.3784  163.173   63.159  138.769   70.369  264.287  143.238   39.856   10.800   53.473   15.738 -13.61765 19.08772 
1 1 1   10    0   11 o  130.104   8.6805  1410.99  179.103  1327.53  217.003  1589.30  317.207  124.544   11.038  132.401   15.302 -7.856964 18.86813 
1 1 1   10    0   12 o   81.222   15.622  615.560  195.032   0.0000   0.0000  615.560  195.032  ?   ?    81.222   15.622 0.000000 15.62168 
1 1 1   10    0   13 o   36.064   11.469  112.761   74.223  141.289   84.821   19.519  153.346   39.847   12.201   34.451   14.975 5.396042 19.31616 
1 1 1   10    0   14 o  114.992   8.9275  1117.97  162.459  1082.84  201.721  1182.83  274.063  111.091   11.553  112.017   15.776 -0.9266510 19.55414 
1 1 1   10    0   15 o   27.878   11.854   18.608   92.131   18.608   92.131   0.0000   0.0000   27.878   11.854  ?   ?  0.000000 11.85356 
1 1 1   10    0   16 o   29.149   11.878   46.296   86.989   27.209   99.287  109.341  180.446   28.905   12.298   39.910   16.759 -11.00470 20.78703 
1 1 1   10    0   17 o   44.870   13.325  199.395  102.304  206.894  121.496  181.124  189.654   45.004   14.707   43.115   17.550 1.888840 22.89753 
1 1 1   10    0   18 o  118.421   10.397  1298.84  194.401  1705.55  340.137  1101.54  236.908  120.243   18.313  101.923   15.023 18.32005 23.68692 
1 1 1   10    1    0 o  163.546   9.4898  2173.75  246.486  2040.48  300.649  2446.96  430.482  157.533   12.057  170.727   15.995 -13.19464 20.02993 
1 1 1   10    1    1 o  116.577   7.7988  1100.72  144.177  1006.42  167.478  1370.62  283.349  111.018   9.5510  128.083   14.103 -17.06515 17.03304 
1 1 1   10    1    2 o   60.513   7.8033  300.266   73.562  282.172   84.273  358.182  150.773   58.278   9.3847   64.389   14.965 -6.110390 17.66436 
1 1 1   10    1    3 o  126.238   11.215  1315.34  223.470  1315.34  223.470   0.0000   0.0000  126.238   11.215  ?   ?  0.000000 11.21530 
1 1 1   10    1    4 o   79.789   7.2584  518.389   91.365  446.712   99.103  924.315  235.842   73.702   8.5915  104.102   14.605 -30.39983 16.94492 
1 1 1   10    1    5 o   93.339   7.3164  709.330  108.053  627.022  118.265  1125.11  265.809   87.374   8.5974  114.490   14.910 -27.11524 17.21073 
1 1 1   10    1    6 o  188.999   10.474  2956.61  314.525  2709.54  346.812  4101.29  746.485  179.766   12.167  209.550   22.697 -29.78398 25.75224 
1 1 1   10    1    7 o   60.330   7.9526  301.748   74.661  274.693   83.131  414.600  169.781   57.072   9.4637   67.791   15.965 -10.71889 18.55955 
1 1 1   10    1    8 o  105.039   7.9064  907.619  131.493  831.640  149.815  1162.51  274.399   99.837   9.5235  114.452   15.424 -14.61475 18.12720 
1 1 1   10    1    9 o   94.651   10.118  755.873  150.383  755.873  150.383   0.0000   0.0000   94.651   10.118  ?   ?  0.000000 10.11782 
1 1 1   10    1   10 o  154.438   9.5006  1995.96  232.894  1837.25  266.812  2503.86  477.304  146.558   11.506  162.736   18.730 -16.17857 21.98204 
1 1 1   10    1   11 o   91.178   8.2482  692.465  118.656  605.317  127.768  1238.92  319.941   84.544   9.6476  114.107   18.190 -29.56298 20.58971 
1 1 1   10    1   12 o   25.278   10.366   24.392   66.773   39.883   71.783 -75.1158  181.932   27.473   10.931   32.983   15.148 -5.509445 18.68030 
1 1 1   10    1   13 o  135.624   9.3869  1557.19  201.812  1485.24  244.433  1711.24  357.691  130.195   11.902  133.732   17.165 -3.536911 20.88799 
1 1 1   10    1   14 o   75.492   9.4643  487.812  111.457  500.041  130.073  454.028  216.205   75.500   11.136   66.192   19.294 9.308495 22.27714 
1 1 1   10    1   15 o   65.516   12.290  389.562  123.716  389.562  123.716   0.0000   0.0000   65.516   12.290  ?   ?  0.000000 12.29045 
1 1 1   10    1   16 o   54.042   12.175  273.910  102.424  295.179  118.259  210.064  204.896   55.223   13.532   46.247   18.446 8.975307 22.87730 
1 1 1   10    1   17 o   97.728   18.540  1067.39  278.428   0.0000   0.0000  1067.39  278.428  ?   ?    97.728   18.540 0.000000 18.54008 
1 1 1   10    1   18 o   67.828   17.061  547.273  184.406   0.0000   0.0000  547.273  184.406  ?   ?    67.828   17.061 0.000000 17.06091 
1 1 1   10    2    0 o  290.236   15.877  7055.29  732.193  7254.69  1088.51  6890.50  989.513  285.645   24.117  280.423   22.307 5.222290 32.85158 
1 1 1   10    2    1 o   46.440   10.830  182.820   78.750  177.628   93.482  195.513  146.149   45.739   12.471   48.994   16.136 -3.255020 20.39325 
1 1 1   10    2    2 o   90.267   10.345  672.791  146.263  672.791  146.263   0.0000   0.0000   90.267   10.345  ?   ?  0.000000 10.34550 
1 1 1   10    2    3 o  208.869   11.608  3600.81  385.211  3354.20  457.617  4200.47  713.581  199.721   14.463  217.874   20.786 -18.15358 25.32270 
1 1 1   10    2    4 o   89.217   7.7045  649.337  108.562  604.016  127.479  768.962  207.108   85.520   9.5064   94.851   14.120 -9.331070 17.02197 
1 1 1   10    2    5 o   65.778   15.861  384.359  164.466   0.0000   0.0000  384.359  164.466  ?   ?    65.778   15.861 0.000000 15.86050 
1 1 1   10    2    6 o  101.495   7.8048  843.143  125.382  773.270  145.431  1045.44  247.459   96.549   9.5697  109.917   14.466 -13.36720 17.34500 
1 1 1   10    2    7 o  137.404   8.6809  1555.26  189.275  1404.76  204.348  2464.03  502.147  129.919   9.9366  163.298   19.675 -33.37897 22.04189 
1 1 1   10    2    8 f  124.381   8.4820  1277.66  167.271  1164.13  187.363  1723.44  371.278  117.881   10.061  137.682   17.288 -19.80125 20.00237 
1 1 1   10    2    9 o   24.471   9.9759   22.621   61.394   23.966   65.160   11.991  183.249   25.170   10.271   37.452   16.324 -12.28264 19.28662 
1 1 1   10    2   10 f  112.688   8.5277  1055.68  152.141  957.646  169.162  1470.61  348.020  106.443   10.084  125.227   17.936 -18.78411 20.57620 
1 1 1   10    2   11 o   91.916   18.686  820.258  264.615   0.0000   0.0000  820.258  264.615  ?   ?    91.916   18.686 0.000000 18.68579 
1 1 1   10    2   12 o   73.169   9.3236  455.336  106.340  429.396  117.814  569.385  247.033   70.269   10.862   74.257   20.283 -3.987556 23.00842 
1 1 1   10    2   13 o  131.137   9.2968  1453.71  193.198  1322.66  213.851  2035.61  450.609  123.722   10.950  141.295   20.600 -17.57256 23.32959 
1 1 1   10    2   14 o   39.500   12.898  137.712   93.459  137.712   93.459   0.0000   0.0000   39.500   12.898  ?   ?  0.000000 12.89831 
1 1 1   10    2   15 o   39.010   12.881  137.100   93.110  127.063  101.250  192.098  237.011   38.134   13.416   47.292   19.476 -9.157452 23.64995 
1 1 1   10    2   16 o  123.164   9.9220  1334.90  193.263  1278.76  234.572  1453.54  341.008  117.068   12.769  115.276   19.223 1.791527 23.07802 
1 1 1   10    2   17 o   35.290   16.111   17.925  201.691   0.0000   0.0000   17.925  201.691  ?   ?    35.290   16.111 0.000000 16.11127 
1 1 1   10    2   18 o   26.724   11.356   35.887   84.460   57.605  115.756   11.162  123.510   30.628   13.161   28.500   12.850 2.128138 18.39359 
1 1 1   10    3    0 o  172.301   10.620  2432.35  290.438  2748.56  477.088  2246.16  366.092  179.706   16.841  163.872   14.145 15.83397 21.99293 
1 1 1   10    3    1 o  194.987   16.396  3232.26  505.202  3232.26  505.202   0.0000   0.0000  194.987   16.396  ?   ?  0.000000 16.39615 
1 1 1   10    3    2 o   30.775   12.112   47.617   87.264   75.612  106.066 -11.0316  153.521   35.345   13.505   34.463   14.982 0.8824501 20.17031 
1 1 1   10    3    3 o   26.107   10.991   9.8659   77.927   37.509   91.566 -62.7510  148.408   30.339   12.250   31.193   14.073 -0.8536129 18.65765 
1 1 1   10    3    4 o   85.001   14.471  625.071  189.171   0.0000   0.0000  625.071  189.171  ?   ?    85.001   14.471 0.000000 14.47142 
1 1 1   10    3    5 o   31.561   11.426   70.733   73.982   67.994   85.144   79.172  149.464   32.342   12.159   39.195   15.713 -6.852741 19.86774 
1 1 1   10    3    6 o  113.742   8.5497  1064.96  153.974  1001.54  184.501  1210.47  279.474  109.319   10.719  117.536   15.268 -8.217178 18.65512 
1 1 1   10    3    7 f  174.875   10.395  2554.92  288.647  2352.65  330.149  3211.12  594.666  166.075   12.556  184.735   20.529 -18.66019 24.06437 
1 1 1   10    3    8 o   45.344   12.252  181.124   90.711  181.124   90.711   0.0000   0.0000   45.344   12.252  ?   ?  0.000000 12.25185 
1 1 1   10    3    9 o  116.696   8.7070  1131.62  160.898  1032.44  181.709  1491.75  346.243  110.475   10.436  126.894   17.579 -16.41876 20.44345 
1 1 1   10    3   10 o  112.326   8.8799  1053.04  157.798  942.200  170.910  1693.36  410.792  105.414   10.296  131.863   20.173 -26.44904 22.64853 
1 1 1   10    3   11 o   30.450   11.681   60.133   79.557   48.972   84.371  149.663  238.957   29.860   11.860   47.323   19.531 -17.46295 22.84937 
1 1 1   10    3   12 o   49.641   11.957  221.336   93.549  195.513  100.188  397.041  261.334   46.375   13.014   61.533   21.559 -15.15752 25.18243 
1 1 1   10    3   13 o   31.084   12.414   54.239   92.908   54.239   92.908   0.0000   0.0000   31.084   12.414  ?   ?  0.000000 12.41383 
1 1 1   10    3   14 o   41.149   13.532  151.695  102.801  151.695  102.801   0.0000   0.0000   41.149   13.532  ?   ?  0.000000 13.53204 
1 1 1   10    3   15 o  118.978   9.7567  1229.72  183.526  1154.38  211.609  1458.42  368.670  113.045   11.915  114.711   20.920 -1.665939 24.07577 
1 1 1   10    3   16 o   44.447   18.811  181.205  230.264   0.0000   0.0000  181.205  230.264  ?   ?    44.447   18.811 0.000000 18.81148 
1 1 1   10    3   17 o   79.123   10.361  578.505  127.615  601.008  164.992  544.996  201.334   76.612   14.019   66.982   18.318 9.629478 23.06631 
1 1 1   10    4    0 o   93.294   10.592  721.231  154.815  809.609  213.822  623.852  224.448   97.564   14.153   84.159   17.299 13.40572 22.35088 
1 1 1   10    4    1 o  265.846   14.917  5970.19  629.986  6601.90  1057.94  5623.12  784.179  266.401   25.197  252.948   19.589 13.45219 31.91595 
1 1 1   10    4    2 o  115.604   9.8477  1101.13  179.853  1540.53  320.473  899.114  217.299  134.113   15.253  102.885   13.573 31.22842 20.41743 
1 1 1   10    4    3 o  119.939   14.065  1227.54  263.970   0.0000   0.0000  1227.54  263.970  ?   ?   119.939   14.065 0.000000 14.06540 
1 1 1   10    4    4 o   75.347   10.203  475.622  119.462  519.714  157.965  416.714  182.585   77.639   13.230   67.939   16.915 9.700058 21.47432 
1 1 1   10    4    5 o   94.272   9.6942  739.700  143.691  874.726  204.745  608.650  201.708  101.007   13.011   82.590   15.889 18.41694 20.53635 
1 1 1   10    4    6 o   53.712   12.399  252.918  104.066  253.475  122.145  251.443  198.769   53.322   14.133   53.676   18.802 -0.3539009 23.52196 
1 1 1   10    4    7 o   42.983   13.798  159.012  107.238  159.012  107.238   0.0000   0.0000   42.983   13.798  ?   ?  0.000000 13.79846 
1 1 1   10    4    8 o  163.718   10.588  2257.93  274.999  2282.74  375.086  2229.09  404.379  160.641   14.805  157.042   16.385 3.599823 22.08338 
1 1 1   10    4    9 o   25.956   11.425 -14.0655   91.716  -3.1184  100.648 -67.6612  222.701   27.901   12.130   37.329   16.998 -9.428675 20.88279 
1 1 1   10    4   10 o   86.537   9.8677  635.453  133.767  560.930  146.429  1011.30  328.842   80.237   11.794   99.951   21.280 -19.71401 24.32918 
1 1 1   10    4   11 o  123.247   9.5842  1282.59  186.926  1180.39  209.925  1673.85  410.736  116.880   11.406  129.250   20.616 -12.36995 23.56108 
1 1 1   10    4   12 o   84.369   10.236  611.022  134.927  570.685  149.542  787.659  312.936   80.461   12.021   85.218   22.639 -4.756981 25.63243 
1 1 1   10    4   13 o   44.966   14.060  184.619  111.979  184.619  111.979   0.0000   0.0000   44.966   14.060  ?   ?  0.000000 14.06009 
1 1 1   10    4   14 o   78.790   11.033  549.118  134.854  546.947  152.762  556.784  287.047   77.359   12.830   68.536   22.616 8.822594 26.00152 
1 1 1   10    4   15 o   30.802   12.698   51.070  100.867   63.101  111.095  -5.3866  240.665   32.589   13.368   38.077   17.464 -5.487541 21.99274 
1 1 1   10    4   16 o   61.147   21.007  491.180  247.540   0.0000   0.0000  491.180  247.540  ?   ?    61.147   21.007 0.000000 21.00721 
1 1 1   10    4   17 o   76.927   10.015  548.568  119.976  747.338  194.653  426.795  152.357   82.984   15.269   61.757   15.493 21.22693 21.75266 
1 1 1   10    5    1 o  294.183   16.812  7489.88  785.584  7711.57  1167.94  7306.72  1061.62  283.447   26.128  279.452   24.052 3.994537 35.51258 
1 1 1   10    5    2 o  162.225   10.806  2183.66  277.996  2368.10  426.850  2047.80  366.342  164.894   16.449  154.289   15.079 10.60497 22.31474 
1 1 1   10    5    3 o   49.157   14.838  210.647  126.085  220.063  164.457  197.220  196.385   50.824   17.126   50.256   18.550 0.5681229 25.24692 
1 1 1   10    5    4 o  109.388   10.564  1001.38  182.022  1194.21  274.650  850.337  243.070  116.860   15.087   97.744   16.155 19.11557 22.10475 
1 1 1   10    5    5 o   74.192   12.276  475.264  140.186  497.846  177.960  438.338  227.571   74.419   15.496   67.854   19.800 6.565117 25.14266 
1 1 1   10    5    6 o  119.608   13.444  1241.36  252.034  1241.36  252.034   0.0000   0.0000  119.608   13.444  ?   ?  0.000000 13.44386 
1 1 1   10    5    7 o   49.108   14.325  216.140  119.138  234.452  144.916  177.953  209.264   50.953   16.005   48.542   18.857 2.411591 24.73345 
1 1 1   10    5    8 o   77.693   11.640  521.739  139.802  499.309  167.804  572.636  252.772   74.370   14.667   75.962   20.422 -1.591881 25.14293 
1 1 1   10    5    9 f  116.772   19.443  1316.97  349.407   0.0000   0.0000  1316.97  349.407  ?   ?   116.772   19.443 0.000000 19.44346 
1 1 1   10    5   10 o  220.484   13.603  4290.40  476.034  4130.56  605.442  4549.22  770.412  208.249   18.417  208.308   23.604 -0.5902100E-01 29.93897 
1 1 1   10    5   11 o  173.564   11.487  2598.66  316.205  2477.03  387.238  2842.04  547.775  165.371   14.839  167.967   20.898 -2.596313 25.63033 
1 1 1   10    5   12 o   84.826   13.110  643.769  171.661  643.769  171.661   0.0000   0.0000   84.826   13.110  ?   ?  0.000000 13.11029 
1 1 1   10    5   13 o   64.863   12.871  383.570  128.457  317.616  140.382  723.031  318.484   57.619   15.094   78.849   23.533 -21.23077 27.95786 
1 1 1   10    5   14 o   53.548   14.095  277.948  122.030  305.097  139.182  187.708  253.746   55.354   15.268   46.857   19.785 8.497227 24.99121 
1 1 1   10    5   15 o   45.574   19.457  191.936  250.070   0.0000   0.0000  191.936  250.070  ?   ?    45.574   19.457 0.000000 19.45692 
1 1 1   10    5   16 o   41.526   13.619  178.058  104.158  246.077  136.870   84.465  160.551   46.934   15.623   35.438   15.364 11.49596 21.91153 
1 1 1   10    6    0 o  210.450   19.761  4002.11  655.549   0.0000   0.0000  4002.11  655.549  ?   ?   210.450   19.761 0.000000 19.76086 
1 1 1   10    6    1 o  131.664   10.653  1444.10  221.799  1315.34  267.481  1727.50  396.829  123.877   13.770  138.618   18.403 -14.74125 22.98466 
1 1 1   10    6    2 f  146.402   11.144  1794.55  258.264  1726.69  331.696  1899.03  411.576  140.959   14.983  145.206   18.168 -4.247650 23.54912 
1 1 1   10    6    3 o  157.522   11.508  2088.25  287.133  2138.85  400.627  2034.79  411.735  155.364   16.415  150.538   17.473 4.825531 23.97407 
1 1 1   10    6    4 o   48.294   16.082  202.030  145.029  213.397  184.339  183.562  234.954   50.386   18.062   50.509   19.876 -0.1228485 26.85690 
1 1 1   10    6    5 o   51.679   18.021  233.883  182.498  233.883  182.498   0.0000   0.0000   51.679   18.021  ?   ?  0.000000 18.02123 
1 1 1   10    6    6 o   53.029   16.075  256.302  147.752  169.255  186.206  404.276  242.778   46.960   17.905   64.382   20.771 -17.42133 27.42344 
1 1 1   10    6    7 o   48.840   16.480  211.113  152.275  246.159  192.148  151.939  249.680   52.458   18.479   48.833   20.036 3.625118 27.25669 
1 1 1   10    6    8 o   42.767   18.960   12.544  257.090   0.0000   0.0000   12.544  257.090  ?   ?    42.767   18.960 0.000000 18.96034 
1 1 1   10    6    9 f   71.202   14.485  462.465  158.909  489.066  189.997  400.536  289.895   71.742   16.885   62.536   22.621 9.206059 28.22742 
1 1 1   10    6   10 o   80.453   12.994  576.262  161.057  521.340  185.727  742.785  323.398   74.430   16.112   82.361   23.476 -7.931770 28.47282 
1 1 1   10    6   11 o  136.404   14.603  1681.98  312.768  1681.98  312.768   0.0000   0.0000  136.404   14.603  ?   ?  0.000000 14.60256 
1 1 1   10    6   12 o   44.390   16.517  169.092  156.322  169.092  156.322   0.0000   0.0000   44.390   16.517  ?   ?  0.000000 16.51707 
1 1 1   10    6   13 o   63.091   14.540  383.032  143.310  426.551  169.524  274.043  268.277   65.229   16.331   51.900   20.964 13.32914 26.57439 
1 1 1   10    6   14 o  102.453   20.531  1184.46  323.816   0.0000   0.0000  1184.46  323.816  ?   ?   102.453   20.531 0.000000 20.53075 
1 1 1   10    6   15 o   53.223   14.430  293.633  125.577  380.701  164.201  170.962  194.904   58.358   16.758   42.013   17.513 16.34494 24.23920 
1 1 1   10    7    0 o  108.795   12.557  1010.45  213.902  1022.68  272.912  990.976  344.423  107.022   16.519  101.358   21.941 5.664200 27.46418 
1 1 1   10    7    1 o   78.196   15.111  544.539  181.646  487.846  220.048  665.799  321.824   72.033   18.911   81.419   23.485 -9.385513 30.15242 
1 1 1   10    7    2 o  119.973   11.802  1222.09  222.918  1232.42  290.180  1207.22  348.198  117.736   15.855  113.244   20.009 4.491798 25.52950 
1 1 1   10    7    3 o   70.676   16.402  458.084  181.335  458.499  227.517  457.361  300.244   69.098   19.689   67.951   23.139 1.146629 30.38234 
1 1 1   10    7    4 o   35.327   15.468  -3.3716  166.182 -43.4436  208.712   66.035  274.680   37.391   16.795   46.639   20.158 -9.248066 26.23773 
1 1 1   10    7    5 o   37.663   16.076   34.933  170.664   78.677  220.355 -30.6398  269.792   43.666   18.437   42.473   19.085 1.193169 26.53660 
1 1 1   10    7    6 f  116.338   12.871  1175.46  234.832  1199.09  317.868  1147.06  348.438  113.170   18.229  108.143   20.957 5.027077 27.77579 
1 1 1   10    7    7 o   94.776   22.455  925.128  334.236   0.0000   0.0000  925.128  334.236  ?   ?    94.776   22.455 0.000000 22.45456 
1 1 1   10    7    8 o   97.537   13.631  845.667  206.264  876.352  265.508  798.959  327.578   95.845   18.029   86.499   23.245 9.346794 29.41746 
1 1 1   10    7    9 o   48.395   17.570  206.376  175.122  250.630  214.255  117.308  303.959   52.404   19.369   48.897   21.169 3.506954 28.69297 
1 1 1   10    7   10 f   42.581   16.597  134.281  162.541  148.037  193.911  101.780  298.063   45.057   17.953   47.886   20.847 -2.829632 27.51199 
1 1 1   10    7   11 o   47.725   18.058  199.496  188.484  199.496  188.484   0.0000   0.0000   47.725   18.058  ?   ?  0.000000 18.05765 
1 1 1   10    7   12 o   42.126   16.004  152.482  148.428  159.906  176.723  134.704  273.471   43.663   17.220   46.050   20.008 -2.386585 26.39803 
1 1 1   10    7   13 o   43.685   16.136  181.564  148.647  158.930  182.014  226.892  257.582   42.934   17.294   48.381   20.147 -5.447617 26.55171 
1 1 1   10    7   14 o   47.046   19.053  245.346  222.219   0.0000   0.0000  245.346  222.219  ?   ?    47.046   19.053 0.000000 19.05307 
1 1 1   10    7   15 o   66.359   11.030  416.866  112.652  531.258  172.809  332.331  148.556   69.340   15.956   53.938   16.066 15.40220 22.64351 
1 1 1   10    8    0 o   77.066   16.020  539.270  190.496  556.296  240.640  510.690  311.773   76.152   19.672   71.176   23.574 4.975845 30.70365 
1 1 1   10    8    1 o  102.919   13.368  920.940  214.259  787.497  257.960  1217.79  384.744   91.919   18.238  110.979   22.505 -19.05930 28.96767 
1 1 1   10    8    2 o   85.885   18.961  699.537  252.796  699.537  252.796   0.0000   0.0000   85.885   18.961  ?   ?  0.000000 18.96095 
1 1 1   10    8    3 f   51.162   18.449  225.387  192.604  269.734  241.311  147.549  319.700   55.415   20.541   52.178   22.129 3.236641 30.19319 
1 1 1   10    8    4 o   94.145   16.586  811.880  239.955  957.646  325.375  638.078  355.290   98.454   21.336   77.027   25.148 21.42636 32.97973 
1 1 1   10    8    5 o   50.778   19.707  207.008  228.379  187.302  301.056  233.721  350.509   52.563   21.826   56.261   23.471 -3.697525 32.05119 
1 1 1   10    8    6 o   97.718   16.209  878.428  243.782  825.136  310.446  964.149  393.730   89.779   21.879   93.118   25.678 -3.339088 33.73549 
1 1 1   10    8    7 o   73.732   19.322  539.733  229.976  564.913  297.201  502.154  363.068   72.659   22.934   67.726   25.177 4.933052 34.05684 
1 1 1   10    8    8 o  128.037   14.859  1480.37  297.815  2130.72  488.574  1095.85  375.678  144.930   21.811  101.131   23.703 43.79819 32.21106 
1 1 1   10    8    9 f   65.614   18.614  426.440  203.818  436.387  254.538  408.666  340.251   64.846   21.292   62.575   24.118 2.270592 32.17199 
1 1 1   10    8   10 o   40.501   18.083   9.9342  238.114   9.9342  238.114   0.0000   0.0000   40.501   18.083  ?   ?  0.000000 18.08312 
1 1 1   10    8   11 o   43.548   16.997  160.593  170.636  134.786  223.092  196.976  264.886   44.143   18.590   48.550   20.342 -4.407001 27.55680 
1 1 1   10    8   12 f   35.105   15.018   54.458  149.519   91.131  198.171   5.9898  227.821   40.002   17.205   38.045   17.273 1.957302 24.38024 
1 1 1   10    8   13 o   37.729   15.161  117.029  139.508   98.447  185.935  140.964  211.028   38.688   16.653   41.758   17.852 -3.069458 24.41338 
1 1 1   10    8   14 o   40.146   13.346  164.051   99.897  234.615  145.752  101.536  137.187   45.569   16.089   35.428   14.724 10.14082 21.80975 
1 1 1   10    9    0 o  127.489   18.020  1501.50  356.223  1501.50  356.223   0.0000   0.0000  127.489   18.020  ?   ?  0.000000 18.02010 
1 1 1   10    9    1 o  190.048   13.744  3140.98  413.816  3113.57  554.834  3175.35  621.224  182.019   19.410  179.975   22.105 2.044876 29.41776 
1 1 1   10    9    2 o   48.628   19.395  167.918  226.512  247.216  287.914   39.111  366.947   55.214   21.915   50.275   22.448 4.939129 31.37159 
1 1 1   10    9    3 o   76.737   19.671  577.598  241.893  609.056  299.498  518.576  410.237   76.467   22.820   69.505   26.558 6.961555 35.01603 
1 1 1   10    9    4 o   58.062   24.462  260.711  386.497   0.0000   0.0000  260.711  386.497  ?   ?    58.062   24.462 0.000000 24.46155 
1 1 1   10    9    5 o   80.039   20.139  640.327  256.896  729.615  335.679  514.105  399.110   81.887   24.091   68.439   26.185 13.44833 35.58117 
1 1 1   10    9    6 o   68.584   21.834  490.172  268.928  724.088  360.475  196.569  403.855   80.034   25.257   55.695   24.256 24.33990 35.01814 
1 1 1   10    9    7 o   73.044   20.522  543.919  248.987  446.387  306.185  734.330  427.813   65.069   23.283   77.937   27.560 -12.86832 36.07836 
1 1 1   10    9    8 o   47.054   19.154  156.923  225.899  156.979  279.735  156.816  383.007   49.371   20.806   53.202   23.383 -3.830444 31.29942 
1 1 1   10    9    9 o   37.525   17.040 -34.9726  221.834 -120.8032  293.013   80.286  339.549   39.635   18.551   48.007   21.503 -8.372494 28.39887 
1 1 1   10    9   10 f   43.961   17.421  162.251  181.659  212.422  258.642  113.405  255.202   48.987   20.276   44.413   19.312 4.574055 28.00161 
1 1 1   10    9   11 o   37.092   16.677   15.625  206.374   0.0000   0.0000   15.625  206.374  ?   ?    37.092   16.677 0.000000 16.67746 
1 1 1   10    9   12 o   48.634   16.184  251.591  146.888  359.402  222.540  168.360  195.533   54.338   19.794   42.728   17.653 11.60996 26.52251 
1 1 1   10    9   13 o   35.890   14.772  107.471  136.242   0.0000   0.0000  107.471  136.242  ?   ?    35.890   14.772 0.000000 14.77202 
1 1 1   10   10    0 o   77.252   20.488  595.247  256.584  682.302  331.050  464.271  406.061   79.834   24.030   66.938   26.194 12.89568 35.54693 
1 1 1   10   10    1 o   50.523   20.251  191.323  248.254   44.631  309.415  456.386  415.923   47.132   20.853   66.458   26.352 -19.32619 33.60461 
1 1 1   10   10    2 o   64.020   26.319  397.610  431.871   0.0000   0.0000  397.610  431.871  ?   ?    64.020   26.319 0.000000 26.31950 
1 1 1   10   10    3 o   62.267   21.576  390.390  261.400  414.519  334.977  352.817  418.011   63.605   24.071   61.787   25.692 1.817226 35.20692 
1 1 1   10   10    4 o   53.488   20.864  247.138  256.995  162.914  320.619  398.504  429.817   51.710   22.053   63.506   26.200 -11.79594 34.24550 
1 1 1   10   10    5 o   77.906   21.740  631.508  280.421  563.206  346.201  761.808  478.175   71.255   24.823   78.064   28.919 -6.808807 38.11145 
1 1 1   10   10    6 o   46.404   19.877  103.098  262.557   27.892  326.308  241.200  442.184   46.866   21.029   57.911   25.296 -11.04495 32.89590 
1 1 1   10   10    7 o   68.735   25.037  545.728  356.034  545.728  356.034   0.0000   0.0000   68.735   25.037  ?   ?  0.000000 25.03704 
1 1 1   10   10    8 o   50.247   19.595  235.371  226.631  286.318  345.085  196.732  300.525   54.822   23.106   50.214   21.381 4.608719 31.48083 
1 1 1   10   10    9 o  104.339   22.596  1242.99  365.156  1242.99  365.156   0.0000   0.0000  104.339   22.596  ?   ?  0.000000 22.59563 
1 1 1   10   10   10 o   55.336   18.957  339.485  201.530   0.0000   0.0000  339.485  201.530  ?   ?    55.336   18.957 0.000000 18.95707 
1 1 1   10   10   11 o   31.818   13.916   32.177  134.202 -37.9075  207.866   82.270  175.735   34.025   15.825   37.111   16.081 -3.086674 22.56180 
1 1 1   10   11    0 o   88.305   9.3813  657.324  130.110  683.716  136.454  393.139  431.723   89.932   9.6644   63.400   26.215 26.53231 27.94007 
1 1 1   10   11    1 o   93.059   20.244  861.271  291.941  648.972  355.004  1304.77  513.106   76.016   25.154  102.846   29.650 -26.83042 38.88263 
1 1 1   10   11    2 o   53.153   21.450  228.031  280.581  219.251  354.551  242.745  458.962   55.068   23.327   58.729   25.710 -3.660816 34.71496 
1 1 1   10   11    3 o   80.392   22.640  684.625  302.669  823.510  403.679  506.300  457.418   83.809   26.758   67.728   27.368 16.08018 38.27542 
1 1 1   10   11    4 o   45.301   19.808   64.586  271.701  183.562  337.474 -154.6216  458.077   52.877   22.589   48.404   22.823 4.472309 32.11216 
1 1 1   10   11    5 o   44.185   19.743   26.351  284.430   73.831  343.463 -77.2783  507.418   48.676   21.727   51.249   24.121 -2.572670 32.46342 
1 1 1   10   11    6 o   51.332   20.214  243.443  243.154  384.928  347.234  107.308  340.606   59.483   23.912   48.618   21.673 10.86434 32.27290 
1 1 1   10   11    7 o   40.663   16.815  110.021  177.620   79.620  329.164  122.510  210.971   46.281   20.912   42.990   18.090 3.291046 27.65063 
1 1 1   10   11    8 o   41.726   19.400 -25.0061  311.976 -25.0061  311.976   0.0000   0.0000   41.726   19.400  ?   ?  0.000000 19.39990 
1 1 1   10   11    9 o   57.902   18.601  376.961  194.843   0.0000   0.0000  376.961  194.843  ?   ?    57.902   18.601 0.000000 18.60064 
1 1 1   10   11   10 o   33.731   13.861   82.082  119.712  137.875  187.712   43.834  155.420   40.029   16.966   33.645   14.838 6.383636 22.53855 
1 1 1   10   12    0 o  104.525   9.1967  917.940  151.767  909.068  159.926  998.293  481.287  103.672   9.7873   88.780   29.284 14.89176 30.87604 
1 1 1   10   12    1 o   41.969   19.192 -55.4748  287.678   17.429  370.711 -165.8402  456.117   48.622   22.060   48.028   22.685 0.5941734 31.64259 
1 1 1   10   12    2 f   81.909   22.791  726.007  308.648  712.137  395.614  747.581  493.394   76.863   26.549   75.667   29.075 1.196030 39.37258 
1 1 1   10   12    3 o   48.341   21.912   47.614  364.694   47.614  364.694   0.0000   0.0000   48.341   21.912  ?   ?  0.000000 21.91174 
1 1 1   10   12    4 o   38.150   17.164  -5.6218  219.011 -126.4938  355.554   68.279  278.014   42.562   20.080   44.374   19.693 -1.812439 28.12516 
1 1 1   10   12    5 o   31.463   14.137 -20.5354  148.022   79.611  312.688 -49.4594  168.044   45.640   20.524   32.047   14.660 13.59300 25.22185 
1 1 1   10   12    6 o   39.704   15.473  127.961  141.237  121.128  329.251  129.502  156.354   46.900   21.078   40.490   16.125 6.409840 26.53892 
1 1 1   10   12    7 o   28.928   13.439 -70.6853  149.278   0.0000   0.0000 -70.6853  149.278  ?   ?    28.928   13.439 0.000000 13.43949 
1 1 1   10   12    8 o   46.947   19.468  242.582  239.059  242.582  239.059   0.0000   0.0000   46.947   19.468  ?   ?  0.000000 19.46773 
1 1 1   10   12    9 o   27.943   12.388   8.2360  109.735   90.237  162.820 -60.0114  148.539   36.259   15.596   28.334   13.244 7.924936 20.46057 
1 1 1   10   13    0 o   51.838   11.015  239.455   88.268  251.042   92.564  123.242  293.153   52.976   11.299   47.288   20.628 5.687908 23.52018 
1 1 1   10   13    1 f   52.543   22.112  248.029  315.259  248.029  315.259   0.0000   0.0000   52.543   22.112  ?   ?  0.000000 22.11221 
1 1 1   10   13    2 o   44.238   16.388  176.883  153.554  271.929  308.868  145.679  176.973   52.878   22.044   42.836   17.124 10.04276 27.91387 
1 1 1   10   13    3 o   33.251   14.204   39.180  133.392   62.027  308.852   33.940  147.897   44.596   20.194   34.159   14.777 10.43719 25.02317 
1 1 1   10   13    4 o   33.802   14.349   49.879  134.616 -235.9158  311.796  115.356  149.242   36.618   17.684   39.047   15.684 -2.429623 23.63672 
1 1 1   10   13    5 o   45.088   16.419  201.122  153.106   0.0000   0.0000  201.122  153.106  ?   ?    45.088   16.419 0.000000 16.41930 
1 1 1   10   13    6 o   31.652   13.492   47.335  119.910   16.608  234.166   58.255  139.602   37.409   17.183   33.759   14.478 3.649960 22.46935 
1 1 1   10   13    7 o   35.323   15.515   64.946  168.394   64.946  168.394   0.0000   0.0000   35.323   15.515  ?   ?  0.000000 15.51534 
1 1 1   10   14    0 o   46.141   16.058  208.032  144.862   0.0000   0.0000  208.032  144.862  ?   ?    46.141   16.058 0.000000 16.05774 
1 1 1   10   14    1 o   43.575   11.914  176.701   85.180  347.893  108.601 -96.9840  137.315   61.822   11.435   26.735   12.572 35.08680 16.99437 
1 1 1   10   14    2 o   52.294   16.420  285.424  152.538   0.0000   0.0000  285.424  152.538  ?   ?    52.294   16.420 0.000000 16.41953 
1 1 1   10   14    3 o   29.782   13.430 -11.4137  134.977   0.0000   0.0000 -11.4137  134.977  ?   ?    29.782   13.430 0.000000 13.43007 
1 1 1   10   14    4 o   35.992   14.041  112.568  116.410  106.983  197.985  115.519  143.914   38.943   16.971   37.298   15.247 1.645771 22.81436 
1 1 1   10   15    0 o   44.487   11.618  190.018   83.333  239.899  105.127  105.683  136.695   48.995   13.169   36.305   14.853 12.68967 19.84999 
1 1 1   10   15    1 o   32.078   13.953   44.387  133.303   0.0000   0.0000   44.387  133.303  ?   ?    32.078   13.953 0.000000 13.95319 
1 1 1   11  -16    1 o   50.764   7.3070  235.811   57.459  252.167   85.670  222.438   77.466   48.383   11.305   45.933   10.762 2.449326 15.60832 
1 1 1   11  -16    2 o   19.325   8.8692 -15.6211   62.207   0.0000   0.0000 -15.6211   62.207  ?   ?    19.325   8.8692 0.000000 8.869210 
1 1 1   11  -16    3 o   37.896   12.878  175.189   92.991   0.0000   0.0000  175.189   92.991  ?   ?    37.896   12.878 0.000000 12.87770 
1 1 1   11  -15    0 o   29.475   10.945   79.324   68.570  146.743   83.654 -58.7351  119.709   37.402   12.202   24.602   11.621 12.80068 16.85044 
1 1 1   11  -15    1 o   23.990   9.0144   45.662   46.786   47.525   77.194   44.580   58.821   26.789   11.082   24.924   9.9014 1.865238 14.86085 
1 1 1   11  -15    2 o   43.379   8.3333  172.541   55.563  306.073   99.680  112.350   66.924   54.957   11.729   33.649   10.911 21.30785 16.01900 
1 1 1   11  -15    3 o   71.379   7.8842  456.040   88.264  841.395  188.006  347.094   99.965   88.417   13.780   59.327   10.968 29.08984 17.61242 
1 1 1   11  -15    4 o   25.447   9.1844   56.278   47.751   52.386   68.215   60.017   66.864   26.371   10.600   27.071   10.619 -0.7002544 15.00394 
1 1 1   11  -15    5 o   32.157   11.862  104.869   80.276   0.0000   0.0000  104.869   80.276  ?   ?    32.157   11.862 0.000000 11.86177 
1 1 1   11  -15    6 o   35.196   9.5046  122.419   54.610  134.461   74.629  108.539   80.123   35.447   11.524   32.207   11.855 3.239933 16.53283 
1 1 1   11  -15    7 o   47.911   8.4371  217.505   62.121  232.989   89.516  203.122   86.278   45.734   12.088   42.470   12.133 3.264816 17.12676 
1 1 1   11  -15    8 o   59.029   8.1973  329.034   75.097  571.173  143.432  237.590   88.143   70.019   13.330   45.928   11.926 24.09130 17.88631 
1 1 1   11  -14    0 o   43.251   8.2691  167.576   54.966  257.459  102.983  131.769   64.999   50.414   12.787   37.181   10.499 13.23384 16.54549 
1 1 1   11  -14    1 o   29.379   9.3552   78.060   49.370  179.091   86.757   29.675   60.039   42.320   12.190   23.906   9.8190 18.41350 15.65242 
1 1 1   11  -14    2 o   73.199   10.612  500.736  120.289  648.240  149.981  234.778  201.392   82.052   11.799   44.228   18.053 37.82403 21.56725 
1 1 1   11  -14    3 o   47.402   7.9560  199.388   58.022  243.883   90.745  168.618   75.464   49.886   11.621   41.603   11.147 8.283165 16.10266 
1 1 1   11  -14    4 o   58.898   7.4103  302.677   68.074  370.051  106.859  256.659   88.314   62.068   11.206   51.565   11.069 10.50297 15.75103 
1 1 1   11  -14    5 o   47.212   8.0532  199.278   58.469  198.033   82.178  200.555   83.205   44.700   11.469   44.932   11.547 -0.2316551 16.27537 
1 1 1   11  -14    6 o   96.321   11.314  897.512  170.510   0.0000   0.0000  897.512  170.510  ?   ?    96.321   11.314 0.000000 11.31394 
1 1 1   11  -14    7 o   73.586   7.2144  473.666   83.587  448.256  109.397  509.308  129.567   68.604   10.317   71.529   11.766 -2.925026 15.64834 
1 1 1   11  -14    8 o   52.529   8.1981  250.926   66.444  239.249   87.243  267.054  102.529   48.492   11.461   49.898   12.815 -1.405434 17.19256 
1 1 1   11  -14    9 o   71.610   7.3066  457.726   82.287  460.694  116.167  454.737  116.577   67.400   11.199   66.763   11.354 0.6367722 15.94755 
1 1 1   11  -14   10 o   50.054   8.8535  241.189   68.099  268.677   98.290  215.814   94.437   48.540   12.589   42.846   12.821 5.694366 17.96805 
1 1 1   11  -14   11 o   41.412   11.588  193.441   79.558  394.114  123.991   53.004  103.725   56.589   13.849   27.225   12.058 29.36445 18.36292 
1 1 1   11  -13    0 o   62.154   6.8737  326.609   67.003  414.763  114.811  281.078   82.512   67.366   11.070   56.176   9.5507 11.19025 14.62028 
1 1 1   11  -13    1 o   68.775   6.8673  399.062   74.325  626.941  148.254  322.560   85.900   82.621   11.567   60.484   9.1935 22.13700 14.77560 
1 1 1   11  -13    2 o   92.921   6.8044  725.437  100.148  986.099  202.811  641.382  115.169  102.469   12.680   86.143   8.4925 16.32600 15.26091 
1 1 1   11  -13    3 o   29.982   9.0723   79.529   47.094  110.397   71.736   56.149   62.432   34.784   11.297   27.520   10.398 7.263868 15.35389 
1 1 1   11  -13    4 o   18.768   8.5448 -25.3674   56.243 -29.4366   57.137  101.618  319.180   18.642   8.5352   43.247   19.937 -24.60446 21.68691 
1 1 1   11  -13    5 o   68.399   6.9214  397.636   74.472  498.171  121.737  337.514   94.142   73.758   10.657   60.986   10.027 12.77195 14.63223 
1 1 1   11  -13    6 o  111.953   7.6433  1078.28  135.668  1140.56  209.466  1033.27  178.064  109.262   12.229  106.030   10.674 3.231621 16.23207 
1 1 1   11  -13    7 o   52.664   7.7520  243.294   63.170  259.654   87.847  225.777   90.901   52.275   10.889   47.857   11.946 4.417690 16.16424 
1 1 1   11  -13    8 o   38.610   9.7509  140.494   60.065  152.020   81.650  126.900   88.673   38.948   11.978   35.831   12.558 3.116467 17.35431 
1 1 1   11  -13    9 f   86.783   7.3891  657.041  101.308  695.228  148.388  623.702  138.649   84.799   11.248   80.472   11.097 4.327881 15.80119 
1 1 1   11  -13   10 o   35.324   10.119  121.728   59.936   98.691   77.160  156.774   95.171   31.968   11.654   38.185   13.028 -6.217432 17.47944 
1 1 1   11  -13   11 o   54.075   8.8685  274.446   73.839  336.965  106.348  216.255  102.601   56.465   12.167   43.306   13.445 13.15818 18.13295 
1 1 1   11  -13   12 o   43.787   12.026  215.482   86.566  368.750  118.152   37.867  127.191   56.082   13.393   28.006   12.789 28.07660 18.51825 
1 1 1   11  -12    0 o   37.108   10.033  123.802   60.804   0.0000   0.0000  123.802   60.804  ?   ?    37.108   10.033 0.000000 10.03269 
1 1 1   11  -12    1 o   44.463   7.4937  169.426   51.255  150.963   73.685  186.733   71.342   40.598   11.073   45.597   10.078 -4.999538 14.97228 
1 1 1   11  -12    2 o   50.252   7.0019  213.793   54.597  191.854   78.226  234.631   76.238   45.846   10.864   51.454   9.6437 -5.608158 14.52671 
1 1 1   11  -12    3 o   24.240   8.8036   43.673   43.973   94.301   66.948   5.2573   58.317   32.882   10.925   21.811   9.3560 11.07098 14.38403 
1 1 1   11  -12    4 o   36.241   8.6892  116.190   49.577  146.655   74.093   91.493   66.712   39.917   11.188   32.473   10.908 7.444191 15.62536 
1 1 1   11  -12    5 o   97.240   6.8339  791.235  105.321  960.898  191.549  717.716  126.092  102.569   11.931   91.225   8.7741 11.34435 14.81016 
1 1 1   11  -12    6 o   50.989   7.6727  223.405   60.468  194.456   79.425  263.319   93.262   45.894   10.994   53.409   11.300 -7.514236 15.76638 
1 1 1   11  -12    7 o   99.829   6.9094  838.237  109.341  803.349  151.056  876.634  158.473   94.983   10.127   99.220   10.157 -4.237419 14.34264 
1 1 1   11  -12    8 o   34.370   9.2857  107.246   52.109  104.788   68.376  110.650   80.481   33.842   11.032   34.766   11.976 -0.9243698 16.28277 
1 1 1   11  -12    9 o   22.122   9.1733   20.556   53.078  -8.9668   68.162   66.035   84.602   21.770   9.7009   29.896   11.875 -8.125734 15.33396 
1 1 1   11  -12   10 o   49.442   8.7469  221.206   66.455  207.625   86.335  240.951  104.100   45.737   11.767   48.164   13.172 -2.427380 17.66211 
1 1 1   11  -12   11 o   63.584   8.2520  361.869   81.717  424.600  117.362  302.839  113.848   65.690   11.627   53.451   13.384 12.23895 17.72853 
1 1 1   11  -12   12 o   36.972   10.521  135.906   65.007   80.164   82.267  228.574  106.072   30.054   11.782   45.190   13.602 -15.13647 17.99546 
1 1 1   11  -12   13 o   23.875   9.9646   36.165   63.212   86.253   87.958 -17.3368   90.905   29.904   12.030   22.923   10.593 6.980869 16.02925 
1 1 1   11  -11    0 o   19.605   7.6804   20.878   34.940   31.672   51.435   11.629   47.611   23.630   9.2995   20.699   8.6443 2.931202 12.69664 
1 1 1   11  -11    1 o   75.960   6.4665  479.416   77.602  584.831  128.603  419.054   97.316   81.755   10.075   69.717   8.9586 12.03764 13.48219 
1 1 1   11  -11    2 o   24.774   9.5427   39.168   53.239   0.0000   0.0000   39.168   53.239  ?   ?    24.774   9.5427 0.000000 9.542702 
1 1 1   11  -11    3 o   32.113   8.2216   90.257   42.292   73.108   58.302  109.304   61.443   29.702   10.196   34.986   10.311 -5.284302 14.50038 
1 1 1   11  -11    4 o   24.191   8.5308   45.169   40.962   56.475   56.496   32.638   59.477   27.306   9.9693   24.773   9.9186 2.532732 14.06291 
1 1 1   11  -11    5 o   56.056   6.8679  264.527   60.121  284.530   84.263  243.785   85.807   56.809   9.6442   51.934   10.714 4.875008 14.41553 
1 1 1   11  -11    6 o   58.906   6.7518  291.512   62.292  289.326   85.638  293.969   90.775   57.201   9.7351   57.344   10.303 -0.1435966 14.17497 
1 1 1   11  -11    7 o   64.860   6.9999  354.202   71.269  413.950  106.412  305.603   95.972   68.387   10.056   58.203   10.733 10.18431 14.70794 
1 1 1   11  -11    8 o   66.175   7.2371  370.492   75.142  438.501  110.862  312.696  102.199   70.206   10.198   58.366   11.387 11.84004 15.28623 
1 1 1   11  -11    9 o   40.376   9.0557  145.671   56.882  117.308   72.524  191.006   91.691   35.794   11.332   44.679   12.419 -8.884579 16.81212 
1 1 1   11  -11   10 f   47.276   8.8189  199.177   64.053  213.153   84.668  180.473   97.946   47.436   11.343   42.696   13.117 4.740013 17.34141 
1 1 1   11  -11   11 o   24.606   9.7723   38.647   57.281   19.990   73.111   68.303   92.177   24.659   10.524   30.544   12.306 -5.885513 16.19205 
1 1 1   11  -11   12 o   92.021   7.8541  742.618  114.175  916.998  192.585  648.110  141.778   95.420   12.991   82.456   11.059 12.96468 17.06079 
1 1 1   11  -11   13 o   69.445   11.766  481.343  125.678  481.343  125.678   0.0000   0.0000   69.445   11.766  ?   ?  0.000000 11.76637 
1 1 1   11  -11   14 o   81.302   8.6623  616.146  110.601  648.646  152.211  579.790  160.986   77.481   12.761   69.840   14.906 7.641441 19.62170 
1 1 1   11  -10    0 o   23.348   8.9758   33.585   47.035   34.428   47.964   12.462  240.141   23.587   9.0649   39.960   17.976 -16.37254 20.13260 
1 1 1   11  -10    1 o   51.420   6.2555  219.959   50.248  256.483   76.713  192.512   66.500   54.406   9.1658   46.966   9.2062 7.439964 12.99100 
1 1 1   11  -10    2 o   89.506   6.5898  663.297   93.417  785.139  158.441  598.370  115.659   94.743   10.670   83.808   8.7828 10.93546 13.82003 
1 1 1   11  -10    3 o   39.693   10.188  140.688   64.829   0.0000   0.0000  140.688   64.829  ?   ?    39.693   10.188 0.000000 10.18829 
1 1 1   11  -10    4 o   22.100   8.1624   33.786   38.036   24.713   51.780   44.418   56.056   22.897   9.2237   25.829   9.8298 -2.932405 13.47969 
1 1 1   11  -10    5 o   21.426   8.1814   28.636   38.915   41.696   51.895   11.858   58.821   24.971   9.4687   22.615   9.5360 2.356470 13.43844 
1 1 1   11  -10    6 o   37.877   8.2224  125.077   48.251  146.980   66.690  101.019   69.896   40.397   10.314   33.999   11.157 6.398613 15.19418 
1 1 1   11  -10    7 o   98.678   6.8598  812.073  107.297  856.841  164.201  778.713  141.746   98.481   10.621   94.758   9.5066 3.722702 14.25449 
1 1 1   11  -10    8 o   35.403   9.0449  111.230   51.262  106.902   66.061  117.781   81.272   34.606   10.796   36.267   12.037 -1.661060 16.16899 
1 1 1   11  -10    9 o   93.593   7.5084  738.705  111.143  856.028  173.964  657.789  144.473   97.517   11.399   85.890   10.783 11.62730 15.69173 
1 1 1   11  -10   10 o   35.199   12.762  106.658   92.345   0.0000   0.0000  106.658   92.345  ?   ?    35.199   12.762 0.000000 12.76175 
1 1 1   11  -10   11 o   25.883   9.8399   47.706   56.135   31.347   70.853   75.287   92.001   25.772   10.635   31.791   12.460 -6.018839 16.38213 
1 1 1   11  -10   12 o   73.782   7.9564  473.827   92.152  567.433  138.005  398.504  123.796   77.523   11.510   63.795   12.613 13.72862 17.07576 
1 1 1   11  -10   13 o   81.291   8.1054  582.154  103.694  644.663  148.274  522.315  145.071   81.656   11.720   71.847   13.144 9.808800 17.61027 
1 1 1   11  -10   14 o   34.554   11.407  118.917   73.023  143.728   90.987   74.010  122.407   37.086   12.736   31.823   13.600 5.263285 18.63271 
1 1 1   11  -10   15 o   58.225   10.126  334.340   90.629  346.151  120.159  318.755  138.027   54.655   13.785   49.169   15.641 5.485889 20.84877 
1 1 1   11   -9    0 o  127.436   7.0331  1341.19  142.403  1324.28  216.977  1353.98  188.738  123.514   11.133  126.338   9.4342 -2.824432 14.59295 
1 1 1   11   -9    1 o   86.743   7.5230  626.792  103.055  585.481  112.369  845.460  258.525   83.286   8.5816   92.466   18.177 -9.179733 20.10080 
1 1 1   11   -9    2 o   51.613   6.1637  220.719   49.738  231.201   69.390  209.643   71.332   51.943   8.6818   49.110   9.4495 2.833199 12.83228 
1 1 1   11   -9    3 o   27.929   8.0126   66.619   37.553   33.192   47.346  123.322   61.665   23.398   9.0029   37.381   10.102 -13.98296 13.53166 
1 1 1   11   -9    4 o   49.369   9.5739  212.773   72.669   0.0000   0.0000  212.773   72.669  ?   ?    49.369   9.5739 0.000000 9.573873 
1 1 1   11   -9    5 o   66.256   6.0802  362.349   63.538  318.023   84.548  419.865   96.309   60.836   8.9835   70.136   8.8030 -9.300640 12.57762 
1 1 1   11   -9    6 o  125.034   7.5709  1305.89  150.275  1481.99  265.451  1222.84  182.301  127.567   13.239  119.303   9.6631 8.264069 16.39027 
1 1 1   11   -9    7 o   80.220   6.6013  534.336   83.717  602.309  129.767  485.879  109.566   83.196   9.9781   75.007   9.3621 8.189026 13.68249 
1 1 1   11   -9    8 o   32.654   10.526   92.675   62.356   92.675   62.356   0.0000   0.0000   32.654   10.526  ?   ?  0.000000 10.52606 
1 1 1   11   -9    9 o   64.454   7.4054  350.978   74.748  476.303  118.478  268.108   96.342   73.366   10.417   54.137   11.511 19.22867 15.52512 
1 1 1   11   -9   10 o   27.495   9.6970   60.200   52.929   48.281   67.411   79.359   85.467   27.390   10.685   32.207   12.166 -4.816477 16.19220 
1 1 1   11   -9   11 o   43.079   9.8074  166.729   65.877  189.415   89.438  139.826   97.397   44.878   12.182   38.953   13.180 5.924835 17.94735 
1 1 1   11   -9   12 o   22.095   9.3190   13.300   56.192  -4.8029   70.032   46.021   94.154   22.648   9.9754   29.521   12.228 -6.872362 15.78043 
1 1 1   11   -9   13 o  109.720   8.4730  1053.11  147.133  1412.08  276.496  911.308  173.780  116.660   15.222   98.863   11.219 17.79645 18.90994 
1 1 1   11   -9   14 o   57.897   12.478  335.664  111.833  335.664  111.833   0.0000   0.0000   57.897   12.478  ?   ?  0.000000 12.47797 
1 1 1   11   -9   15 o   67.578   9.2789  422.979   97.377  549.386  144.730  318.429  131.624   72.738   12.950   52.358   14.995 20.38004 19.81257 
1 1 1   11   -9   16 o   38.093   12.156  162.174   83.326  183.074  109.102  132.916  129.085   38.581   13.888   34.045   14.227 4.535126 19.88203 
1 1 1   11   -8    0 o   57.503   5.6186  271.139   50.875  284.692   72.665  258.108   71.252   58.133   8.0529   55.196   8.3546 2.937496 11.60384 
1 1 1   11   -8    1 o  113.319   6.5471  1054.05  117.832  1011.30  169.733  1093.82  163.710  109.054   9.8647  113.976   9.0806 -4.922119 13.40780 
1 1 1   11   -8    2 o   79.314   7.3228  522.229   91.594  481.180   97.869  811.885  259.978   75.716   8.2367   90.748   18.586 -15.03207 20.32960 
1 1 1   11   -8    3 o   91.473   6.4993  688.174   94.209  929.193  185.764  604.722  109.308  103.275   11.471   84.973   8.1656 18.30289 14.08041 
1 1 1   11   -8    4 o  104.200   6.4563  892.271  106.775  904.804  164.515  883.150  140.353  102.742   10.173  102.467   8.6689 0.2750397 13.36540 
1 1 1   11   -8    5 o   64.543   9.6846  359.077   96.624   0.0000   0.0000  359.077   96.624  ?   ?    64.543   9.6846 0.000000 9.684561 
1 1 1   11   -8    6 o   88.087   6.8278  642.079   95.182  791.155  161.594  562.881  117.782   95.379   10.813   81.222   9.2568 14.15644 14.23415 
1 1 1   11   -8    7 o   40.273   8.1937  139.980   50.842  174.214   69.631  100.886   74.409   44.348   10.073   34.391   11.520 9.956963 15.30309 
1 1 1   11   -8    8 o  103.512   7.3781  894.270  121.018  1056.82  202.705  804.244  150.852  108.926   11.859   96.411   9.9529 12.51448 15.48196 
1 1 1   11   -8    9 o   29.615   9.3096   75.070   49.020  109.666   64.685   28.396   75.132   35.151   10.632   26.453   10.937 8.698254 15.25289 
1 1 1   11   -8   10 o   60.977   7.5765  314.994   72.100  379.156  104.938  257.621   99.232   65.415   10.406   52.806   12.048 12.60863 15.91969 
1 1 1   11   -8   11 o   25.942   11.097   13.601   81.643   0.0000   0.0000   13.601   81.643  ?   ?    25.942   11.097 0.000000 11.09750 
1 1 1   11   -8   12 o   23.055   9.5325   20.110   57.079   33.160   74.889   2.0218   88.170   26.672   10.962   25.833   11.290 0.8390980 15.73603 
1 1 1   11   -8   13 o   75.131   8.1164  486.665   95.718  644.256  153.724  386.879  122.324   83.227   11.921   63.796   12.468 19.43107 17.24983 
1 1 1   11   -8   14 f   69.776   8.5496  430.008   93.161  530.851  138.445  346.557  125.941   74.291   12.100   58.189   13.782 16.10211 18.33980 
1 1 1   11   -8   15 o   26.924   10.771   50.716   70.074   68.946   89.655   22.096  112.339   30.074   12.129   28.440   12.575 1.634167 17.47111 
1 1 1   11   -8   16 o   62.298   9.9354  371.795   95.408  493.131  140.316  267.458  130.116   67.385   13.525   46.594   15.219 20.79117 20.36062 
1 1 1   11   -7    0 o   52.251   5.5184  223.641   45.295  162.914   53.344  380.575   85.752   43.850   7.9182   67.451   8.1347 -23.60122 11.35218 
1 1 1   11   -7    1 o   41.842   6.0342  145.132   39.108  118.202   49.090  191.915   64.702   37.083   8.4834   47.360   8.8917 -10.27744 12.28947 
1 1 1   11   -7    2 o   92.799   6.0945  703.770   89.707  762.133  146.080  668.435  113.664   94.837   9.7983   89.636   8.0354 5.200844 12.67175 
1 1 1   11   -7    3 o  144.501   7.2999  1719.92  167.705  1781.97  289.736  1688.66  205.659  142.445   12.892  141.915   9.1341 0.5302734 15.79988 
1 1 1   11   -7    4 o   43.452   7.0766  158.645   47.358  196.976   66.904  120.153   67.044   47.846   9.0994   37.078   10.726 10.76839 14.06581 
1 1 1   11   -7    5 o   93.603   6.8204  722.146  101.128  882.855  174.649  641.086  124.037  101.058   11.013   87.092   9.0617 13.96532 14.26215 
1 1 1   11   -7    6 o   20.768   8.0223   24.655   37.708   26.648   48.604   21.641   59.765   22.795   9.0179   23.937   9.8101 -1.142668 13.32516 
1 1 1   11   -7    7 o   37.928   8.3954  124.340   49.446  174.945   68.970   70.824   70.926   44.617   9.9454   30.660   11.174 13.95719 14.95875 
1 1 1   11   -7    8 o  112.459   7.6443  1054.24  136.305  1300.71  245.051  943.826  164.020  120.336   12.972  104.844   9.9263 15.49226 16.33428 
1 1 1   11   -7    9 o   82.489   9.7228  587.351  125.468  587.351  125.468   0.0000   0.0000   82.489   9.7228  ?   ?  0.000000 9.722832 
1 1 1   11   -7   10 o   17.846   7.9113 -11.3137   44.754  -8.3245   58.679 -15.4703   69.195   20.800   9.1469   22.026   9.7972 -1.225819 13.40340 
1 1 1   11   -7   11 o   88.794   7.5740  662.974  106.244  925.941  196.242  553.939  126.365  100.942   12.453   79.478   10.204 21.46478 16.09918 
1 1 1   11   -7   12 o   99.104   7.9706  830.423  124.928  1381.19  284.245  698.561  139.082  119.820   15.216   89.482   9.9111 30.33781 18.15924 
1 1 1   11   -7   13 o   45.568   10.069  187.180   71.232  268.352  101.892  109.585   99.622   53.515   12.207   35.878   13.217 17.63750 17.99187 
1 1 1   11   -7   14 o   23.037   9.8037   13.521   63.120   20.413   81.351   3.0949  100.054   25.962   11.091   26.869   11.874 -0.9067039 16.24829 
1 1 1   11   -7   15 o   82.414   11.891  651.492  151.785  651.492  151.785   0.0000   0.0000   82.414   11.891  ?   ?  0.000000 11.89078 
1 1 1   11   -7   16 o   32.419   11.580  100.214   75.705  146.004   98.214   33.176  118.835   37.406   13.207   29.325   12.951 8.081011 18.49788 
1 1 1   11   -7   17 o   28.880   12.901   45.525  121.350   0.0000   0.0000   45.525  121.350  ?   ?    28.880   12.901 0.000000 12.90075 
1 1 1   11   -6    0 o   65.945   5.7051  354.686   59.417  323.957   75.046  406.308   97.269   62.429   7.6997   69.548   8.9780 -7.118744 11.82752 
1 1 1   11   -6    1 f   85.570   5.5243  594.885   74.996  517.763   97.767  705.148  116.901   79.053   7.8579   92.296   8.0206 -13.24335 11.22836 
1 1 1   11   -6    2 o   63.707   5.9416  332.003   59.678  321.681   79.279  345.500   90.655   62.001   8.2192   63.949   9.1484 -1.948296 12.29837 
1 1 1   11   -6    3 o   64.185   8.4713  345.744   84.607  345.744   84.607   0.0000   0.0000   64.185   8.4713  ?   ?  0.000000 8.471312 
1 1 1   11   -6    4 o   95.203   6.8171  744.288  102.834  885.294  172.661  666.775  128.015  101.768   10.802   89.064   9.1410 12.70405 14.15071 
1 1 1   11   -6    5 o   55.035   6.6203  250.774   56.949  328.347   87.553  193.887   74.976   62.172   9.0982   47.115   10.267 15.05726 13.71824 
1 1 1   11   -6    6 o   35.363   10.736  108.121   65.867   0.0000   0.0000  108.121   65.867  ?   ?    35.363   10.736 0.000000 10.73560 
1 1 1   11   -6    7 o   37.506   8.1702  120.954   47.494  140.476   65.234   98.935   69.281   39.957   10.201   34.161   11.103 5.796722 15.07730 
1 1 1   11   -6    8 o   31.421   9.0094   85.074   47.490   82.270   61.859   89.098   74.112   31.511   10.503   33.095   11.487 -1.584091 15.56547 
1 1 1   11   -6    9 o   41.335   10.766  152.508   71.683  152.508   71.683   0.0000   0.0000   41.335   10.766  ?   ?  0.000000 10.76572 
1 1 1   11   -6   10 o   96.858   7.2766  781.552  111.595  881.229  176.355  714.982  144.120  100.053   11.246   90.847   10.118 9.205887 15.12719 
1 1 1   11   -6   11 o   56.634   8.0406  273.375   70.594  372.490  110.305  204.617   91.872   64.580   11.109   47.091   12.150 17.48870 16.46356 
1 1 1   11   -6   12 f   22.448   9.4229   13.158   57.013   40.932   78.219 -18.3237   83.275   27.946   11.309   23.953   10.694 3.992830 15.56465 
1 1 1   11   -6   13 o  108.697   8.2325  1002.20  141.671  1634.01  329.845  859.280  156.879  128.496   16.473   99.170   10.057 29.32535 19.30026 
1 1 1   11   -6   14 o  105.626   8.4546  959.697  141.245  1524.27  310.014  811.804  158.671  122.347   16.291   95.131   10.639 27.21596 19.45759 
1 1 1   11   -6   15 o   75.835   12.078  548.817  141.190  548.817  141.190   0.0000   0.0000   75.835   12.078  ?   ?  0.000000 12.07764 
1 1 1   11   -6   16 o   30.282   11.494   77.923   76.515  114.137  103.879   34.973  113.129   34.849   13.353   29.403   12.821 5.446154 18.51143 
1 1 1   11   -6   17 o   45.254   15.553  260.304  135.684   0.0000   0.0000  260.304  135.684  ?   ?    45.254   15.553 0.000000 15.55254 
1 1 1   11   -5    0 o   67.162   8.6531  376.473   90.540   0.0000   0.0000  376.473   90.540  ?   ?    67.162   8.6531 0.000000 8.653097 
1 1 1   11   -5    1 o  105.497   6.9634  909.582  116.515  1182.83  223.606  807.739  136.512  117.682   12.084   98.689   8.7634 18.99258 14.92735 
1 1 1   11   -5    2 o  107.363   7.0941  943.356  120.800  1224.29  231.424  838.143  141.625  119.483   12.320  100.418   8.9356 19.06501 15.21929 
1 1 1   11   -5    3 o   78.055   6.3411  497.908   78.263  617.998  130.751  430.859   97.698   85.708   9.7372   71.795   8.7098 13.91297 13.06427 
1 1 1   11   -5    4 o   67.611   6.3274  374.665   67.442  459.150  106.592  318.267   87.091   73.862   9.2506   61.343   9.1835 12.51902 13.03500 
1 1 1   11   -5    5 o  161.094   9.2668  2167.16  237.105  3159.91  577.268  1965.69  260.054  180.182   20.448  152.197   10.782 27.98474 23.11693 
1 1 1   11   -5    6 o   37.075   10.771  119.503   67.483   0.0000   0.0000  119.503   67.483  ?   ?    37.075   10.771 0.000000 10.77148 
1 1 1   11   -5    7 o   84.368   6.8707  586.776   91.654  821.071  172.107  494.025  108.287   97.414   11.286   76.446   9.0570 20.96876 14.47053 
1 1 1   11   -5    8 o  174.038   9.9801  2569.54  275.886  3790.75  691.073  2338.02  300.903  188.396   23.509  164.333   11.553 24.06277 26.19488 
1 1 1   11   -5    9 o   28.132   9.4243   64.068   49.797   91.131   66.430   29.355   75.235   32.948   10.880   26.821   11.001 6.126940 15.47254 
1 1 1   11   -5   10 f   61.323   7.6255  316.279   72.976  454.922  119.159  233.070   92.313   72.102   10.685   50.824   11.638 21.27802 15.79895 
1 1 1   11   -5   11 o   27.135   9.6397   56.695   52.396   66.954   69.998   43.622   79.019   29.970   11.072   28.421   11.414 1.549395 15.90167 
1 1 1   11   -5   12 o   73.763   11.256  484.676  128.236   0.0000   0.0000  484.676  128.236  ?   ?    73.763   11.256 0.000000 11.25609 
1 1 1   11   -5   13 o   95.342   8.1001  768.367  122.014  1160.88  245.278  639.298  140.651  111.457   14.113   85.254   10.570 26.20304 17.63261 
1 1 1   11   -5   14 o   65.091   8.7470  366.827   88.515  481.018  134.923  280.546  117.280   72.270   12.135   53.871   13.637 18.39854 18.25400 
1 1 1   11   -5   15 o  115.116   12.959  1269.81  233.811  1269.81  233.811   0.0000   0.0000  115.116   12.959  ?   ?  0.000000 12.95932 
1 1 1   11   -5   16 o   29.479   11.476   67.703   77.631   34.452  101.733  114.056  120.117   28.658   12.327   35.659   14.155 -7.000198 18.76986 
1 1 1   11   -5   17 o   23.389   11.136 -77.8961  114.269   0.0000   0.0000 -77.8961  114.269  ?   ?    23.389   11.136 0.000000 11.13644 
1 1 1   11   -4    0 o  161.767   13.709  2244.53  350.404   0.0000   0.0000  2244.53  350.404  ?   ?   161.767   13.709 0.000000 13.70935 
1 1 1   11   -4    1 o  136.625   8.1111  1530.62  175.965  1983.58  356.997  1385.25  202.240  150.837   15.039  129.088   9.8977 21.74808 18.00382 
1 1 1   11   -4    2 o  151.685   8.7612  1895.91  211.067  2574.59  463.707  1718.56  237.047  169.291   17.422  143.431   10.433 25.85995 20.30659 
1 1 1   11   -4    3 o  135.367   8.1290  1506.31  174.702  2303.88  432.850  1351.11  190.945  159.801   17.256  127.506   9.4562 32.29537 19.67710 
1 1 1   11   -4    4 o  197.074   10.712  3262.47  335.442  5100.40  933.552  2990.00  359.448  219.240   27.287  187.351   12.093 31.88902 29.84648 
1 1 1   11   -4    5 o  169.100   9.6145  2386.98  258.250  3377.77  609.931  2170.55  285.063  187.051   20.795  159.924   11.247 27.12700 23.64196 
1 1 1   11   -4    6 o   54.667   10.276  258.109   86.311   0.0000   0.0000  258.109   86.311  ?   ?    54.667   10.276 0.000000 10.27579 
1 1 1   11   -4    7 o   55.923   7.1648  260.206   62.439  402.569  104.381  180.880   77.917   68.683   9.8065   45.325   10.909 23.35814 14.66901 
1 1 1   11   -4    8 o   53.880   7.1734  242.204   60.116  295.423   88.352  196.326   82.033   58.588   9.8007   47.097   11.101 11.49092 14.80868 
1 1 1   11   -4    9 f   32.014   9.4349   88.006   51.448  120.884   69.768   48.817   76.169   37.154   10.997   28.861   11.330 8.293186 15.78960 
1 1 1   11   -4   10 o   89.375   7.3595  663.853  103.981  877.977  185.857  566.295  125.451   99.832   11.907   81.194   9.8913 18.63777 15.47934 
1 1 1   11   -4   11 o  131.921   8.5650  1465.68  179.247  2346.96  451.401  1300.71  195.305  152.818   18.924  123.038   10.039 29.78011 21.42197 
1 1 1   11   -4   12 o   87.680   11.314  680.189  154.530   0.0000   0.0000  680.189  154.530  ?   ?    87.680   11.314 0.000000 11.31352 
1 1 1   11   -4   13 o   88.220   7.9732  655.976  110.980  919.437  202.507  542.883  132.679  100.498   12.933   78.403   10.905 22.09518 16.91711 
1 1 1   11   -4   14 o   32.076   11.087   86.670   68.997  122.429   93.039   42.972  102.850   37.190   12.873   30.567   12.730 6.623047 18.10439 
1 1 1   11   -4   15 o   42.305   13.531  175.514  103.189  175.514  103.189   0.0000   0.0000   42.305   13.531  ?   ?  0.000000 13.53074 
1 1 1   11   -4   16 o   74.070   9.6090  494.780  110.849  697.098  177.462  365.336  141.948   83.378   13.829   58.533   15.103 24.84472 20.47774 
1 1 1   11   -4   17 o   44.133   15.659  231.201  138.217   0.0000   0.0000  231.201  138.217  ?   ?    44.133   15.659 0.000000 15.65884 
1 1 1   11   -3    0 o  151.715   13.108  1953.50  314.080   0.0000   0.0000  1953.50  314.080  ?   ?   151.715   13.108 0.000000 13.10780 
1 1 1   11   -3    1 o   89.838   6.5099  656.299   92.650  647.671  123.450  667.425  140.194   88.524   8.8621   89.460   9.9960 -0.9360657 13.35875 
1 1 1   11   -3    2 o   44.500   7.2534  164.809   49.710  233.233   69.467   93.001   71.164   52.773   8.5448   34.007   11.263 18.76646 14.13714 
1 1 1   11   -3    3 o   26.071   8.2856   54.857   38.741   84.546   49.043   5.5857   63.179   31.692   9.1755   23.218   9.8416 8.474073 13.45537 
1 1 1   11   -3    4 o  127.926   7.9573  1343.74  161.561  1544.59  273.823  1236.48  200.103  134.130   12.960  121.449   10.431 12.68138 16.63675 
1 1 1   11   -3    5 o  109.200   7.4108  978.318  128.314  1252.74  237.938  865.783  152.369  120.674   12.545  101.786   9.4947 18.88751 15.73318 
1 1 1   11   -3    6 o   69.433   10.257  411.105  110.174   0.0000   0.0000  411.105  110.174  ?   ?    69.433   10.257 0.000000 10.25692 
1 1 1   11   -3    7 o   62.957   6.9658  327.698   68.776  409.560  103.838  263.718   91.799   69.442   9.6345   55.025   10.845 14.41638 14.50650 
1 1 1   11   -3    8 o   34.942   8.8817  105.437   49.607  115.031   64.571   91.619   77.493   36.394   10.526   33.798   11.746 2.596230 15.77182 
1 1 1   11   -3    9 f  116.429   7.9462  1125.84  146.685  1525.08  291.253  990.164  169.791  130.216   14.256  107.929   9.9759 22.28694 17.39957 
1 1 1   11   -3   10 o   22.796   9.2275   22.044   52.093   33.127   66.822   4.8711   83.176   26.113   10.493   25.866   11.136 0.2475872 15.30060 
1 1 1   11   -3   11 o  100.781   7.7255  847.441  123.241  1141.37  230.555  729.859  145.822  112.727   13.065   92.067   10.096 20.66002 16.51101 
1 1 1   11   -3   12 o   85.506   7.9969  614.929  107.798  896.675  199.794  499.228  128.033   99.630   12.874   75.280   10.986 24.34966 16.92438 
1 1 1   11   -3   13 o   63.337   8.8635  344.112   87.090  430.290  128.182  270.222  118.692   69.052   12.078   53.504   13.813 15.54764 18.34890 
1 1 1   11   -3   14 o  101.098   8.7284  871.727  139.369  1371.43  285.439  715.308  159.699  119.601   15.314   89.477   11.453 30.12357 19.12316 
1 1 1   11   -3   15 f   24.648   11.110 -21.5755   92.277 -21.5755   92.277   0.0000   0.0000   24.648   11.110  ?   ?  0.000000 11.11044 
1 1 1   11   -3   16 o   92.787   9.7188  772.295  141.702  1385.25  300.123  596.456  160.747  112.602   17.261   77.741   13.450 34.86040 21.88266 
1 1 1   11   -3   17 o   43.280   15.786  218.438  141.602   0.0000   0.0000  218.438  141.602  ?   ?    43.280   15.786 0.000000 15.78587 
1 1 1   11   -2    0 o   79.935   11.444  539.712  141.739   0.0000   0.0000  539.712  141.739  ?   ?    79.935   11.444 0.000000 11.44357 
1 1 1   11   -2    1 o   89.581   7.0246  653.930   99.565  718.722  140.806  589.139  140.806   93.103   9.6205   83.784   10.787 9.319473 14.45377 
1 1 1   11   -2    2 o  123.703   7.8313  1250.24  153.722  1225.10  203.514  1283.64  234.570  121.245   10.631  123.374   12.075 -2.129135 16.08796 
1 1 1   11   -2    3 o   86.134   6.8602  605.258   93.467  626.372  125.604  579.059  139.915   86.872   9.2051   82.869   10.846 4.003044 14.22538 
1 1 1   11   -2    4 o   81.715   6.8432  545.779   88.371  570.685  119.582  515.812  131.171   82.779   9.2132   78.025   10.832 4.753746 14.22028 
1 1 1   11   -2    5 o  108.894   7.4250  971.900  128.193  944.639  166.747  1011.30  200.459  106.219   9.9584  108.968   11.718 -2.749405 15.37756 
1 1 1   11   -2    6 o   31.837   12.490   58.451   92.507   0.0000   0.0000   58.451   92.507  ?   ?    31.837   12.490 0.000000 12.48990 
1 1 1   11   -2    7 o   72.353   7.0954  431.783   80.830  472.807  110.432  384.440  118.631   74.825   9.4647   66.434   11.618 8.390266 14.98561 
1 1 1   11   -2    8 f   83.502   7.2368  575.649   95.433  637.184  136.152  516.218  133.804   86.579   10.046   77.260   11.183 9.318085 15.03284 
1 1 1   11   -2    9 o   98.265   10.277  823.510  158.686  823.510  158.686   0.0000   0.0000   98.265   10.277  ?   ?  0.000000 10.27654 
1 1 1   11   -2   10 o  111.593   8.2503  1039.43  145.808  1303.96  251.575  905.617  178.925  121.039   13.247  102.274   11.149 18.76501 17.31433 
1 1 1   11   -2   11 o   26.541   10.082   46.195   58.896   64.913   71.155   5.4735  104.952   29.991   11.147   28.639   12.419 1.352081 16.68760 
1 1 1   11   -2   12 o  138.953   9.2860  1640.10  204.625  2238.84  417.754  1451.10  234.709  151.265   17.646  128.533   11.573 22.73221 21.10257 
1 1 1   11   -2   13 o  108.701   8.7780  1000.66  150.894  1320.22  264.848  847.086  183.608  119.742   14.140   97.506   12.063 22.23671 18.58640 
1 1 1   11   -2   14 o   72.079   9.1526  447.790  102.854  476.059  134.527  408.016  159.575   72.481   12.060   64.355   15.688 8.126183 19.78798 
1 1 1   11   -2   15 o   82.864   12.103  636.046  155.253  636.046  155.253   0.0000   0.0000   82.864   12.103  ?   ?  0.000000 12.10348 
1 1 1   11   -2   16 o   28.316   11.628   46.308   84.173   60.101  102.616   17.942  147.164   30.986   12.794   31.827   14.213 -0.8410568 19.12324 
1 1 1   11   -2   17 o   39.587   15.716  169.986  148.094   0.0000   0.0000  169.986  148.094  ?   ?    39.587   15.716 0.000000 15.71587 
1 1 1   11   -1    0 f   63.180   7.3160  327.548   72.362  374.441   89.066  236.485  124.116   67.302   8.4856   52.011   14.446 15.29106 16.75366 
1 1 1   11   -1    1 o  105.638   7.3328  908.916  122.789  835.704  142.551  1119.42  241.719  100.751   8.9642  114.643   13.476 -13.89142 16.18531 
1 1 1   11   -1    2 o   62.403   6.9815  319.209   68.299  297.537   78.019  390.293  141.297   59.854   8.4038   66.885   13.705 -7.030579 16.07656 
1 1 1   11   -1    3 o   75.765   8.8117  475.896  104.499  475.896  104.499   0.0000   0.0000   75.765   8.8117  ?   ?  0.000000 8.811744 
1 1 1   11   -1    4 o   83.416   7.1431  569.494   94.123  556.296  115.338  595.805  162.850   81.836   8.9840   83.175   12.676 -1.339180 15.53676 
1 1 1   11   -1    5 o   91.161   7.3124  681.419  105.430  665.393  131.037  710.836  177.539   89.317   9.3360   90.792   12.599 -1.475822 15.68128 
1 1 1   11   -1    6 o   38.588   9.4500  128.210   57.700  140.883   66.163   87.960  117.914   40.327   10.261   36.735   14.187 3.592285 17.50893 
1 1 1   11   -1    7 o  109.487   7.7613  988.665  134.660  939.761  166.734  1080.40  228.359  105.582   10.021  111.222   13.125 -5.639755 16.51330 
1 1 1   11   -1    8 o  196.152   11.496  3290.53  358.097  3205.43  473.914  3403.79  546.699  187.862   15.967  190.171   18.247 -2.308533 24.24712 
1 1 1   11   -1    9 o   97.574   10.325  811.479  158.243  811.479  158.243   0.0000   0.0000   97.574   10.325  ?   ?  0.000000 10.32460 
1 1 1   11   -1   10 o  163.616   10.136  2273.50  263.207  2300.63  368.851  2245.35  375.706  159.445   14.668  156.821   15.212 2.623642 21.13151 
1 1 1   11   -1   11 o   80.062   8.3162  539.018  104.649  584.180  137.029  475.815  162.104   82.042   10.729   71.460   14.712 10.58174 18.20862 
1 1 1   11   -1   12 o   26.282   10.703   30.783   70.573   17.755   80.967   71.978  143.974   26.487   11.179   36.627   15.141 -10.13989 18.82137 
1 1 1   11   -1   13 o   30.913   11.645   68.573   78.168   88.936   91.510   13.617  150.337   34.042   12.643   33.637   14.720 0.4051857 19.40440 
1 1 1   11   -1   14 o   52.598   11.408  250.955   92.951  281.197  113.296  188.684  162.575   54.775   13.137   45.186   16.838 9.588337 21.35654 
1 1 1   11   -1   15 o   47.712   12.226  216.177   93.465  223.071  112.854  201.122  166.768   47.503   13.966   44.849   16.982 2.653645 21.98731 
1 1 1   11   -1   16 o   81.143   10.894  605.615  137.432  884.481  213.101  407.040  179.825   93.449   14.789   59.470   17.668 33.97860 23.04093 
1 1 1   11   -1   17 o   59.056   12.141  348.480  110.541  377.937  149.070  312.495  164.764   57.200   15.811   49.818   17.137 7.381542 23.31694 
1 1 1   11    0    0 o   85.497   6.9808  595.129   94.366  558.247  110.598  693.846  180.942   82.366   8.5428   90.288   12.934 -7.922028 15.50054 
1 1 1   11    0    1 f   29.542   8.9675   71.866   45.959   69.791   49.468   84.952  124.240   29.409   9.3644   37.554   14.546 -8.144663 17.29975 
1 1 1   11    0    2 o   23.399   8.6907   35.065   43.240   29.250   46.098   77.644  124.732   23.019   8.8760   36.948   14.501 -13.92931 17.00147 
1 1 1   11    0    3 o   73.296   7.2254  440.163   83.372  422.892   96.575  490.692  165.191   71.419   8.6545   74.776   14.372 -3.356842 16.77694 
1 1 1   11    0    4 o  106.949   7.5485  936.087  127.940  840.582  141.255  1372.25  301.865  100.825   8.8739  124.970   15.475 -24.14487 17.83870 
1 1 1   11    0    5 o  164.665   15.490  2390.05  402.045   0.0000   0.0000  2390.05  402.045  ?   ?   164.665   15.490 0.000000 15.48962 
1 1 1   11    0    6 o   94.241   7.6651  731.312  114.221  688.806  133.428  847.898  220.975   90.752   9.3517   97.778   14.618 -7.025551 17.35302 
1 1 1   11    0    7 o   77.030   7.5442  490.513   91.501  449.394  102.804  647.264  200.723   73.158   8.9999   84.384   15.484 -11.22591 17.90941 
1 1 1   11    0    8 o  220.028   12.342  4175.27  431.400  3845.22  480.461  5548.33  979.954  208.094   14.567  221.848   28.342 -13.75388 31.86616 
1 1 1   11    0    9 o  154.609   9.5959  2008.84  235.470  1870.58  278.356  2356.72  441.541  147.122   11.966  158.239   17.803 -11.11687 21.45069 
1 1 1   11    0   10 o   84.202   8.1870  592.795  108.564  574.831  127.732  639.542  206.050   82.015   9.9693   82.380   16.259 -0.3655701 19.07174 
1 1 1   11    0   11 o   64.813   17.350  413.625  182.911   0.0000   0.0000  413.625  182.911  ?   ?    64.813   17.350 0.000000 17.34960 
1 1 1   11    0   12 o   59.460   10.075  307.819   92.136  276.563  103.735  424.600  200.516   55.330   12.092   64.520   18.516 -9.189636 22.11489 
1 1 1   11    0   13 o  142.936   9.8128  1745.85  222.362  1741.32  294.139  1751.89  339.693  138.803   13.455  136.121   15.948 2.681244 20.86544 
1 1 1   11    0   14 o   92.612   9.6277  741.619  140.140  791.724  176.805  656.938  229.848   93.697   12.114   79.312   18.507 14.38555 22.11946 
1 1 1   11    0   15 o   32.983   12.582   86.068   91.974  110.072  106.388   15.056  182.988   35.977   13.578   34.949   15.710 1.027744 20.76428 
1 1 1   11    0   16 o   28.892   12.117   41.972   94.146   54.012  109.293   7.3409  185.360   31.061   13.043   33.979   15.486 -2.918406 20.24711 
1 1 1   11    0   17 o   98.294   9.9271  897.984  153.505  1368.99  295.263  723.518  179.700  106.312   18.058   82.608   14.147 23.70447 22.94007 
1 1 1   11    1    0 o   39.090   9.4794  130.009   58.495  121.860   64.351  168.767  140.338   37.864   10.356   45.766   15.812 -7.901688 18.90162 
1 1 1   11    1    1 o  130.593   8.2641  1394.31  171.253  1289.33  201.758  1664.91  323.906  124.747   10.230  139.165   14.820 -14.41757 18.00813 
1 1 1   11    1    2 o   26.587   9.8046   47.004   54.839   47.004   54.839   0.0000   0.0000   26.587   9.8046  ?   ?  0.000000 9.804590 
1 1 1   11    1    3 o   94.485   7.4365  730.139  111.167  656.207  123.824  1037.31  252.395   89.086   8.8306  109.074   14.897 -19.98849 17.31763 
1 1 1   11    1    4 o   75.917   7.5066  473.841   89.707  429.233   99.226  673.441  209.896   71.799   8.8519   86.857   15.730 -15.05797 18.04945 
1 1 1   11    1    5 o   62.316   8.1422  323.137   78.995  289.245   86.495  493.537  193.944   58.428   9.6157   73.181   16.949 -14.75285 19.48636 
1 1 1   11    1    6 o   63.474   8.1244  335.737   80.366  300.220   87.562  525.567  202.431   59.487   9.5516   75.062   17.267 -15.57514 19.73307 
1 1 1   11    1    7 o  120.994   8.2075  1210.75  157.458  1095.85  173.673  1741.32  373.202  114.328   9.6131  137.351   17.427 -23.02354 19.90273 
1 1 1   11    1    8 o  148.400   13.287  1926.67  311.175  1926.67  311.175   0.0000   0.0000  148.400   13.287  ?   ?  0.000000 13.28694 
1 1 1   11    1    9 o  157.874   9.6857  2096.18  242.719  1913.67  267.069  2962.36  581.808  149.450   11.287  171.459   21.764 -22.00873 24.51699 
1 1 1   11    1   10 o   95.917   8.5111  770.497  128.858  737.013  148.258  873.913  260.553   92.863   10.176   95.253   17.804 -2.390968 20.50700 
1 1 1   11    1   11 o   50.066   11.027  222.484   85.676  223.071   94.151  219.657  206.623   49.747   12.003   49.551   18.869 0.1962204 22.36314 
1 1 1   11    1   12 f   77.593   9.1838  512.685  111.456  463.865  122.726  742.460  266.250   72.846   10.897   84.697   20.024 -11.85069 22.79732 
1 1 1   11    1   13 o   30.306   11.624   62.030   78.763   64.499   84.515   45.720  217.224   31.083   12.009   40.230   17.647 -9.146494 21.34604 
1 1 1   11    1   14 o   77.474   11.657  541.907  139.592  541.907  139.592   0.0000   0.0000   77.474   11.657  ?   ?  0.000000 11.65747 
1 1 1   11    1   15 o   53.531   12.261  271.805  102.434  251.687  115.560  345.582  221.296   50.363   13.921   54.036   19.730 -3.672802 24.14708 
1 1 1   11    1   16 o   42.691   17.820  185.757  202.189   0.0000   0.0000  185.757  202.189  ?   ?    42.691   17.820 0.000000 17.81980 
1 1 1   11    1   17 o   44.759   12.608  209.637   93.854  242.826  133.267  176.977  132.199   45.348   15.416   39.676   15.096 5.672157 21.57689 
1 1 1   11    2    0 o  247.674   13.980  5206.34  550.036  5545.89  864.289  4975.21  713.075  244.525   22.409  236.063   19.102 8.461639 29.44588 
1 1 1   11    2    1 o  131.388   12.014  1451.91  248.994  1451.91  248.994   0.0000   0.0000  131.388   12.014  ?   ?  0.000000 12.01438 
1 1 1   11    2    2 o   55.807   9.3557  262.180   80.331  260.548   92.436  267.214  162.376   55.167   10.892   54.800   16.898 0.3665848 20.10358 
1 1 1   11    2    3 o   23.177   9.7057   10.294   60.254   15.446   65.347 -18.9497  155.692   24.507   10.172   33.768   14.873 -9.260962 18.01865 
1 1 1   11    2    4 o   38.846   16.092   61.580  163.096   0.0000   0.0000   61.580  163.096  ?   ?    38.846   16.092 0.000000 16.09182 
1 1 1   11    2    5 o   84.217   7.9877  585.881  106.013  524.510  117.539  853.589  245.487   79.076   9.5097   97.070   16.442 -17.99436 18.99435 
1 1 1   11    2    6 o   60.311   8.8097  306.022   82.247  268.759   89.546  507.032  207.977   55.881   10.430   73.196   17.951 -17.31538 20.76108 
1 1 1   11    2    7 o   66.688   8.5381  372.574   88.733  354.280   98.939  447.768  200.592   64.470   9.9412   68.368   18.107 -3.898666 20.65687 
1 1 1   11    2    8 o   75.675   8.5714  479.266  101.635  418.015  109.440  863.344  274.048   69.982   10.096   94.799   18.788 -24.81680 21.32917 
1 1 1   11    2    9 o   50.903   11.188  228.391   88.361  238.761   96.699  175.921  217.519   51.782   11.950   47.946   19.043 3.835701 22.48208 
1 1 1   11    2   10 o   69.116   20.716  497.764  246.423   0.0000   0.0000  497.764  246.423  ?   ?    69.116   20.716 0.000000 20.71648 
1 1 1   11    2   11 o   29.830   11.631   54.937   79.849   29.957   84.477  264.369  244.601   28.053   11.598   53.137   20.458 -25.08484 23.51692 
1 1 1   11    2   12 o  141.614   9.5804  1700.96  215.127  1547.03  236.393  2442.89  518.978  133.587   11.198  152.558   21.961 -18.97037 24.65083 
1 1 1   11    2   13 o   43.974   12.839  177.739   95.667  188.684  103.896  116.739  245.273   45.115   13.436   44.676   19.176 0.4389076 23.41477 
1 1 1   11    2   14 o   64.753   11.390  380.990  113.344  360.865  127.238  458.337  249.444   61.623   13.332   61.940   21.091 -0.3169327 24.95178 
1 1 1   11    2   15 o   25.449   11.342  -9.4648   93.212 -33.5989  102.338  108.040  225.812   25.177   11.487   40.844   17.953 -15.66706 21.31365 
1 1 1   11    2   16 o   99.359   10.537  913.139  164.440  1232.42  265.658  714.820  209.372  106.626   16.124   79.637   17.000 26.98849 23.43054 
1 1 1   11    3    0 o   58.353   14.400  301.195  133.209  301.195  133.209   0.0000   0.0000   58.353   14.400  ?   ?  0.000000 14.40011 
1 1 1   11    3    1 o  150.134   10.034  1868.55  238.902  2038.86  360.838  1735.63  318.776  153.436   14.933  141.969   14.271 11.46675 20.65578 
1 1 1   11    3    2 o   25.903   11.229  -5.5428   85.759   34.339   97.846 -137.7124  178.125   30.585   12.545   31.155   14.543 -0.5696335 19.20631 
1 1 1   11    3    3 o   44.294   17.460  126.169  181.597   0.0000   0.0000  126.169  181.597  ?   ?    44.294   17.460 0.000000 17.46035 
1 1 1   11    3    4 o   79.936   8.9692  532.585  112.385  492.236  131.088  644.500  218.320   75.934   11.156   83.922   16.894 -7.988594 20.24544 
1 1 1   11    3    5 o  115.888   8.7998  1113.76  161.445  1077.15  198.899  1184.46  276.409  112.630   11.221  115.208   15.430 -2.577774 19.07829 
1 1 1   11    3    6 o   47.806   11.107  199.852   83.079  190.391   92.631  238.761  187.854   46.390   12.314   51.852   18.271 -5.462002 22.03266 
1 1 1   11    3    7 o   30.399   11.936   52.809   84.555   52.809   84.555   0.0000   0.0000   30.399   11.936  ?   ?  0.000000 11.93613 
1 1 1   11    3    8 o   87.326   9.1130  640.589  125.062  588.001  139.545  855.215  281.910   82.783   10.828   93.545   19.525 -10.76160 22.32629 
1 1 1   11    3    9 o  100.463   8.8391  846.103  140.197  764.897  153.980  1239.74  339.014   94.630   10.372  112.303   19.641 -17.67336 22.21151 
1 1 1   11    3   10 o  100.272   9.2355  849.198  146.049  801.480  165.608  1016.18  309.791   96.310   10.977  100.476   20.033 -4.165764 22.84328 
1 1 1   11    3   11 o   95.027   9.4914  766.767  141.936  715.064  158.541  975.530  318.575   90.689   11.198   96.821   21.215 -6.132019 23.98911 
1 1 1   11    3   12 o   89.390   9.7031  683.025  136.126  634.176  150.995  895.049  314.578   85.040   11.421   91.249   21.894 -6.208916 24.69349 
1 1 1   11    3   13 o   33.648   13.113   79.766  101.438   79.766  101.438   0.0000   0.0000   33.648   13.113  ?   ?  0.000000 13.11274 
1 1 1   11    3   14 o   43.447   13.679  182.001  105.783  174.051  117.268  216.730  245.094   42.535   14.461   47.283   19.668 -4.748661 24.41245 
1 1 1   11    3   15 o   59.694   21.280  475.002  255.539   0.0000   0.0000  475.002  255.539  ?   ?    59.694   21.280 0.000000 21.27965 
1 1 1   11    3   16 o   22.681   10.370 -25.1717   83.968 -48.3944  108.769   9.0806  132.098   24.433   11.391   29.334   13.252 -4.901384 17.47489 
1 1 1   11    4    0 o   91.076   11.509  702.877  163.464  744.248  210.771  640.436  258.940   92.054   14.861   82.389   19.923 9.664833 24.85524 
1 1 1   11    4    1 o   99.778   10.514  835.165  164.808  771.563  199.215  973.092  293.367   94.323   13.637  102.904   18.556 -8.581062 23.02862 
1 1 1   11    4    2 o   65.231   19.821  402.975  224.446   0.0000   0.0000  402.975  224.446  ?   ?    65.231   19.821 0.000000 19.82071 
1 1 1   11    4    3 o   85.894   10.341  622.133  138.827  614.828  172.693  635.477  233.415   83.933   13.346   82.493   18.225 1.439880 22.58969 
1 1 1   11    4    4 o   45.517   13.549  182.462  105.670  193.724  125.498  155.028  195.879   46.933   14.912   46.614   18.206 0.3185539 23.53390 
1 1 1   11    4    5 o   40.637   13.053  141.294   95.948  117.145  109.903  218.681  196.743   38.744   13.940   50.725   18.591 -11.98143 23.23699 
1 1 1   11    4    6 o   62.287   13.526  347.207  130.531  347.207  130.531   0.0000   0.0000   62.287   13.526  ?   ?  0.000000 13.52609 
1 1 1   11    4    7 o   84.976   10.228  613.571  135.851  595.968  158.928  661.328  261.770   82.557   12.457   81.614   20.214 0.9429626 23.74423 
1 1 1   11    4    8 o   57.663   12.086  295.004  107.600  270.954  119.739  395.903  245.252   54.534   13.765   62.583   20.915 -8.049038 25.03820 
1 1 1   11    4    9 o   87.177   10.196  649.503  139.090  596.130  158.322  830.014  291.163   82.161   12.473   90.278   20.666 -8.116470 24.13870 
1 1 1   11    4   10 o  111.837   9.8973  1063.07  174.727  1004.80  201.266  1241.36  352.049  107.214   11.974  110.566   20.724 -3.352242 23.93440 
1 1 1   11    4   11 o   47.896   13.504  210.313  107.612  187.790  117.040  333.469  273.679   45.391   14.399   57.563   21.764 -12.17186 26.09622 
1 1 1   11    4   12 f   57.718   13.013  306.705  116.939  290.302  127.175  396.472  297.505   55.436   14.292   59.809   22.673 -4.372440 26.80146 
1 1 1   11    4   13 o   63.316   12.503  371.906  121.782  351.597  136.579  450.695  269.012   60.142   14.424   61.051   21.826 -0.9087257 26.16127 
1 1 1   11    4   14 o   59.987   13.067  345.700  121.492  339.159  137.185  369.482  261.591   58.000   14.785   54.589   21.118 3.410980 25.77862 
1 1 1   11    4   15 o   65.535   11.986  413.539  120.669  450.370  154.572  356.069  193.086   65.093   15.169   53.333   18.540 11.75944 23.95469 
1 1 1   11    5    0 o   78.708   22.009  610.763  287.075   0.0000   0.0000  610.763  287.075  ?   ?    78.708   22.009 0.000000 22.00852 
1 1 1   11    5    1 o   49.244   16.600  210.309  154.513  382.001  197.194 -62.7510  248.684   63.843   18.374   40.134   18.151 23.70891 25.82793 
1 1 1   11    5    2 o   91.636   12.188  721.781  173.727  869.848  236.273  547.516  256.324   98.670   15.526   74.846   20.750 23.82426 25.91522 
1 1 1   11    5    3 o   28.638   12.884 -42.2983  123.376 -12.4624  151.288 -101.5365  213.174   33.370   14.681   35.584   16.363 -2.213802 21.98351 
1 1 1   11    5    4 o   84.492   11.904  615.464  155.977  774.327  214.708  437.932  226.973   93.066   14.972   67.110   19.828 25.95547 24.84588 
1 1 1   11    5    5 o   49.082   16.757  212.503  157.458  212.503  157.458   0.0000   0.0000   49.082   16.757  ?   ?  0.000000 16.75677 
1 1 1   11    5    6 o   42.713   15.225  150.369  130.812  150.638  156.515  149.744  238.247   43.926   16.491   47.957   19.613 -4.030605 25.62434 
1 1 1   11    5    7 o   35.422   14.030   75.537  117.775   95.602  135.896   14.991  236.067   38.371   15.111   41.314   18.249 -2.943256 23.69359 
1 1 1   11    5    8 o  130.542   18.274  1626.70  370.077   0.0000   0.0000  1626.70  370.077  ?   ?   130.542   18.274 0.000000 18.27445 
1 1 1   11    5    9 o   92.653   11.195  742.836  162.092  751.646  194.963  723.112  291.704   91.446   13.796   82.833   21.787 8.612328 25.78739 
1 1 1   11    5   10 o   56.949   14.206  299.919  128.615  314.609  146.532  250.630  268.418   57.691   15.565   53.264   21.154 4.427929 26.26334 
1 1 1   11    5   11 o   39.706   14.453  130.783  118.617  123.405  130.719  165.190  282.268   39.660   15.030   48.909   20.771 -9.249210 25.63881 
1 1 1   11    5   12 o   39.348   14.417  133.706  118.298  126.738  131.906  162.344  267.418   39.319   15.051   46.733   20.040 -7.413712 25.06302 
1 1 1   11    5   13 o   65.897   13.012  410.300  131.917  383.140  151.459  495.651  268.493   61.634   15.439   62.916   21.863 -1.281322 26.76506 
1 1 1   11    5   14 o   37.445   16.916   47.256  215.285   0.0000   0.0000   47.256  215.285  ?   ?    37.445   16.916 0.000000 16.91630 
1 1 1   11    5   15 o   39.890   12.863  162.752   93.117  226.323  134.154  103.650  129.352   44.765   15.460   34.894   14.382 9.870552 21.11499 
1 1 1   11    6    0 o  105.476   12.332  955.142  203.552  1012.93  264.147  870.661  319.389  106.146   16.108   94.016   21.733 12.12912 27.05180 
1 1 1   11    6    1 o   44.891   16.477  159.740  154.617  143.159  188.899  193.399  269.141   45.494   17.848   52.210   21.030 -6.716206 27.58280 
1 1 1   11    6    2 o   77.831   15.045  545.118  180.011  678.400  238.782  369.645  273.981   85.002   18.163   62.147   22.047 22.85464 28.56511 
1 1 1   11    6    3 o   67.678   16.266  423.351  173.413  526.136  223.686  268.515  274.542   74.044   18.882   56.098   21.653 17.94609 28.72897 
1 1 1   11    6    4 o   34.714   15.871 -79.8553  196.584 -79.8553  196.584   0.0000   0.0000   34.714   15.871  ?   ?  0.000000 15.87068 
1 1 1   11    6    5 o   58.642   17.343  325.087  173.566  303.471  218.197  362.328  286.405   56.749   19.710   61.032   22.422 -4.283039 29.85307 
1 1 1   11    6    6 o  116.061   12.053  1165.71  219.878  1335.66  308.119  989.351  313.871  120.463   16.467   99.996   20.371 20.46756 26.19427 
1 1 1   11    6    7 o   62.520   22.376  401.268  282.818   0.0000   0.0000  401.268  282.818  ?   ?    62.520   22.376 0.000000 22.37604 
1 1 1   11    6    8 o   51.101   16.486  243.641  152.932  214.617  181.263  315.340  284.892   49.118   17.869   57.350   22.079 -8.232529 28.40396 
1 1 1   11    6    9 o   86.618   12.712  664.227  170.405  641.249  203.915  717.421  310.259   82.779   16.023   81.341   22.928 1.437477 27.97186 
1 1 1   11    6   10 o   38.480   15.282   99.418  140.072  122.267  159.007   20.259  295.965   41.231   16.311   44.271   19.932 -3.040359 25.75574 
1 1 1   11    6   11 o   40.445   16.155  122.998  157.384  122.998  157.384   0.0000   0.0000   40.445   16.155  ?   ?  0.000000 16.15533 
1 1 1   11    6   12 o   67.488   14.081  437.431  146.674  441.753  176.003  427.608  265.363   65.444   16.781   59.522   21.625 5.921440 27.37260 
1 1 1   11    6   13 o   39.921   17.981   65.686  241.119   0.0000   0.0000   65.686  241.119  ?   ?    39.921   17.981 0.000000 17.98079 
1 1 1   11    6   14 o   25.621   11.355   3.3571   92.118  -1.2918  124.369   9.0074  137.111   28.536   12.878   30.102   13.559 -1.566282 18.69945 
1 1 1   11    7    0 o  141.527   12.147  1713.50  271.536  1714.49  352.436  1712.06  425.944  137.939   16.336  133.520   20.668 4.419724 26.34466 
1 1 1   11    7    1 o   59.634   18.184  335.100  188.668  415.007  234.476  188.359  317.749   65.235   20.337   53.717   22.374 11.51745 30.23531 
1 1 1   11    7    2 o   71.384   21.076  508.414  256.523  508.414  256.523   0.0000   0.0000   71.384   21.076  ?   ?  0.000000 21.07631 
1 1 1   11    7    3 f   50.804   18.965  218.469  206.411  297.374  262.787   91.375  333.512   57.126   21.384   50.233   21.955 6.893066 30.64795 
1 1 1   11    7    4 o   36.171   16.183 -28.9089  191.745 -25.5670  237.534 -35.1597  324.865   39.985   17.942   45.332   20.599 -5.346214 27.31736 
1 1 1   11    7    5 o   60.850   18.515  359.350  195.745  405.739  247.732  282.254  319.369   63.473   21.013   56.981   22.924 6.491974 31.09726 
1 1 1   11    7    6 o  145.156   13.081  1849.08  299.609  2217.71  477.448  1609.62  384.805  149.839   20.516  128.868   19.316 20.97086 28.17834 
1 1 1   11    7    7 o  136.819   12.767  1639.62  275.393  1787.66  389.570  1491.75  389.360  136.844   18.307  122.220   20.713 14.62385 27.64355 
1 1 1   11    7    8 o   45.556   17.427  167.153  176.764   81.538  212.180  361.353  319.561   42.430   18.013   60.083   23.313 -17.65217 29.46148 
1 1 1   11    7    9 o   77.039   16.322  565.994  194.327  654.906  244.634  413.950  319.906   80.428   19.313   61.866   23.497 18.56183 30.41565 
1 1 1   11    7   10 o  100.051   16.915  982.034  260.315  982.034  260.315   0.0000   0.0000  100.051   16.915  ?   ?  0.000000 16.91517 
1 1 1   11    7   11 o   28.401   13.148 -67.1174  140.975 -20.4211  175.904 -150.9633  235.709   33.572   15.217   33.771   16.055 -0.1985168 22.12111 
1 1 1   11    7   12 o   51.084   16.587  276.372  154.644  303.146  201.530  238.029  241.167   51.884   18.846   47.835   19.667 4.048435 27.23923 
1 1 1   11    7   13 o   24.377   11.243 -39.8376  101.657 -45.0614  137.959 -33.6314  150.372   27.906   12.950   29.453   13.615 -1.547016 18.78991 
1 1 1   11    8    0 o   37.637   17.500 -136.8181  253.902 -136.8181  253.902   0.0000   0.0000   37.637   17.500  ?   ?  0.000000 17.49969 
1 1 1   11    8    1 o   70.708   19.025  486.522  219.279  469.718  265.245  522.803  389.735   68.056   21.686   69.714   26.052 -1.658127 33.89671 
1 1 1   11    8    2 o  101.532   16.151  943.875  252.792  969.840  323.537  903.179  405.043   98.510   21.218   89.275   26.515 9.235405 33.95935 
1 1 1   11    8    3 o  115.310   14.950  1195.42  268.489  1252.74  350.241  1113.73  418.113  113.229   20.131  100.130   25.963 13.09911 32.85257 
1 1 1   11    8    4 o  111.522   25.248  1355.99  438.666   0.0000   0.0000  1355.99  438.666  ?   ?   111.522   25.248 0.000000 25.24829 
1 1 1   11    8    5 o   39.147   17.472 -11.1356  222.038 -94.4639  280.019  129.989  364.413   40.387   18.638   52.081   22.851 -11.69416 29.48825 
1 1 1   11    8    6 o   56.175   19.865  302.861  222.269  372.165  284.005  193.318  357.061   60.812   22.329   53.990   23.155 6.822815 32.16747 
1 1 1   11    8    7 f   65.916   19.629  439.006  221.768  518.982  286.010  318.429  351.182   69.499   22.558   58.479   23.852 11.01991 32.82896 
1 1 1   11    8    8 o   51.059   19.105  242.608  209.726  288.594  264.683  165.027  343.787   54.688   21.218   51.237   22.345 3.450783 30.81401 
1 1 1   11    8    9 o   47.959   17.997  217.419  186.361  252.256  247.943  172.181  282.540   51.099   20.320   48.129   20.618 2.969215 28.94808 
1 1 1   11    8   10 o   35.549   15.239   53.430  154.535  184.782  217.555 -80.3431  219.550   45.869   18.748   34.721   16.187 11.14801 24.76915 
1 1 1   11    8   11 o   40.731   16.028  146.435  152.787  100.317  214.731  193.724  217.441   40.596   17.683   45.287   18.653 -4.691601 25.70311 
1 1 1   11    8   12 f   31.916   13.100   70.590  106.769  124.380  150.814   16.543  151.174   37.805   15.549   31.825   14.295 5.980125 21.12118 
1 1 1   11    9    0 o  109.840   15.884  1100.46  270.202  964.149  328.264  1386.88  475.823   97.588   21.655  110.896   27.125 -13.30843 34.70866 
1 1 1   11    9    1 o   70.999   20.575  510.078  246.510  390.700  301.936  748.720  426.901   62.310   23.000   79.385   27.569 -17.07588 35.90389 
1 1 1   11    9    2 o   59.228   20.703  344.148  240.917  345.257  298.722  342.086  407.472   59.662   22.695   61.126   25.388 -1.464275 34.05280 
1 1 1   11    9    3 o   57.357   21.165  314.618  255.627  136.330  322.418  616.373  419.457   50.718   21.880   72.706   27.056 -21.98870 34.79560 
1 1 1   11    9    4 o   85.975   19.636  731.253  263.367  764.328  338.706  680.676  418.841   83.601   24.087   75.750   27.218 7.850540 36.34517 
1 1 1   11    9    5 o   71.930   21.170  536.164  259.176  570.360  329.982  481.099  418.730   71.757   24.259   66.300   26.393 5.456619 35.84826 
1 1 1   11    9    6 f   81.814   20.791  692.956  271.870  784.245  356.969  566.864  419.529   82.518   24.979   69.025   26.732 13.49224 36.58612 
1 1 1   11    9    7 o   50.418   19.821  231.354  233.440  192.505  305.166  286.156  362.442   50.501   21.525   55.509   23.553 -5.008545 31.90758 
1 1 1   11    9    8 o   70.948   16.999  507.013  189.839  852.776  332.294  339.485  231.301   84.121   23.734   56.013   20.214 28.10830 31.17539 
1 1 1   11    9    9 o   38.684   15.842  105.597  155.703  160.475  249.668   70.669  199.183   45.471   19.428   39.172   17.048 6.298306 25.84682 
1 1 1   11    9   10 o   38.670   16.752   86.904  190.577   0.0000   0.0000   86.904  190.577  ?   ?    38.670   16.752 0.000000 16.75178 
1 1 1   11    9   11 o   73.894   11.651  516.816  132.777  784.733  229.077  381.270  162.940   83.276   17.787   58.080   16.698 25.19640 24.39665 
1 1 1   11   10    0 o   75.931   27.569  688.481  431.189   0.0000   0.0000  688.481  431.189  ?   ?    75.931   27.569 0.000000 27.56919 
1 1 1   11   10    1 o   96.967   19.685  923.126  294.057  727.583  371.170  1252.74  481.900   79.931   25.672  102.431   28.470 -22.49996 38.33537 
1 1 1   11   10    2 o   56.740   21.413  302.643  264.615  299.000  337.793  308.430  425.724   57.909   23.477   60.074   25.511 -2.165688 34.66955 
1 1 1   11   10    3 o   63.403   21.911  414.944  269.499  532.558  341.080  219.494  439.687   69.351   24.599   57.200   25.099 12.15157 35.14380 
1 1 1   11   10    4 o   54.793   21.127  280.114  261.148  218.681  328.331  385.904  430.858   53.514   22.546   61.906   25.941 -8.391991 34.36905 
1 1 1   11   10    5 f   57.663   20.856  344.458  246.434  539.062  361.596  175.677  336.751   67.122   25.092   51.132   22.209 15.98966 33.50916 
1 1 1   11   10    6 o   56.874   23.130  350.378  329.038  350.378  329.038   0.0000   0.0000   56.874   23.130  ?   ?  0.000000 23.12975 
1 1 1   11   10    7 o   69.930   15.485  478.221  168.161  973.092  365.322  345.175  189.422   87.780   24.927   57.112   18.339 30.66770 30.94665 
1 1 1   11   10    8 o   40.006   15.950  129.903  153.126  141.208  282.355  125.193  182.256   45.395   20.010   40.963   16.993 4.432106 26.25212 
1 1 1   11   10    9 o   39.172   16.376  120.478  171.107   0.0000   0.0000  120.478  171.107  ?   ?    39.172   16.376 0.000000 16.37552 
1 1 1   11   10   10 o   47.310   14.009  232.608  113.194  374.766  179.090  138.038  146.071   56.037   17.815   38.522   15.501 17.51461 23.61499 
1 1 1   11   11    0 o   60.472   9.9316  314.525   92.469  324.947   94.679   99.098  430.463   61.455   10.003   53.244   23.999 8.211712 26.00034 
1 1 1   11   11    1 o  101.806   19.886  1034.52  311.331  1011.30  413.394  1064.95  473.223   92.400   26.607   91.256   28.954 1.144066 39.32206 
1 1 1   11   11    2 o   46.964   20.083  126.366  267.188  119.584  365.660  134.135  391.372   50.660   22.529   51.996   23.202 -1.335232 32.33972 
1 1 1   11   11    3 f   67.321   20.062  481.801  231.592  795.870  377.095  291.602  293.455   79.647   25.904   54.625   21.975 25.02197 33.96917 
1 1 1   11   11    4 o   49.785   21.514  188.440  312.772  188.440  312.772   0.0000   0.0000   49.785   21.514  ?   ?  0.000000 21.51370 
1 1 1   11   11    5 f   32.188   14.132   11.061  139.571   84.790  305.589  -8.3733  156.891   45.244   20.323   32.760   14.649 12.48375 25.05200 
1 1 1   11   11    6 o   37.991   15.389  104.056  144.987  137.956  318.505   95.196  162.837   46.686   20.874   38.418   16.010 8.268555 26.30728 
1 1 1   11   11    7 o   32.048   14.178   15.683  143.020   26.534  271.792   11.528  168.189   40.223   18.489   33.799   15.137 6.423695 23.89471 
1 1 1   11   11    8 o   40.100   14.414  159.490  117.470  155.922  180.708  162.101  154.588   40.909   16.942   40.752   16.095 0.1569519 23.36829 
1 1 1   11   12    0 o   76.795   11.054  519.451  131.497  770.474  168.460  127.957  210.379   93.360   11.560   43.617   18.189 49.74357 21.55179 
1 1 1   11   12    1 o   54.273   16.884  295.363  161.714  800.748  358.037  165.840  181.255   79.505   25.180   44.377   17.460 35.12760 30.64115 
1 1 1   11   12    2 o   55.267   22.571  330.298  314.984  330.298  314.984   0.0000   0.0000   55.267   22.571  ?   ?  0.000000 22.57066 
1 1 1   11   12    3 o   39.538   15.042  131.192  131.232  565.482  346.870   58.646  141.770   65.374   24.549   35.019   14.788 30.35453 28.65865 
1 1 1   11   12    4 o   32.869   14.007   43.480  129.183   47.834  308.901   42.558  142.216   43.347   19.846   33.862   14.570 9.484604 24.62008 
1 1 1   11   12    5 o   36.391   14.631  100.721  130.014  231.770  267.482   60.182  148.771   47.763   20.248   34.901   14.957 12.86140 25.17317 
1 1 1   11   12    6 o   36.557   15.137  102.756  144.234   0.0000   0.0000  102.756  144.234  ?   ?    36.557   15.137 0.000000 15.13741 
1 1 1   11   13    0 o   33.462   13.772   64.327  118.415  120.478  268.237   50.736  131.971   44.440   19.549   33.615   14.235 10.82429 24.18298 
1 1 1   11   13    1 o   48.367   11.733  217.178   89.589  418.425  120.777 -29.0139  133.584   67.752   11.593   29.221   13.252 38.53109 17.60688 
1 1 1   11   13    2 o   28.910   12.824  -0.1053  117.760 -11.9177  267.355   2.7380  131.170   38.928   18.051   30.367   13.499 8.560291 22.54020 
1 1 1   11   13    3 o   44.224   14.850  199.235  123.637  195.513  227.456  200.797  147.298   44.579   18.772   44.116   16.099 0.4627647 24.73007 
1 1 1   11   13    4 o   39.082   15.425  142.915  141.886   0.0000   0.0000  142.915  141.886  ?   ?    39.082   15.425 0.000000 15.42476 
1 1 1   11   14    0 o   42.361   11.305  171.078   77.808  225.543   95.375   62.694  134.543   48.036   12.373   33.400   14.266 14.63626 18.88371 
1 1 1   11   14    1 o   48.920   14.711  252.281  124.111  1515.32  336.418   53.296  133.531  114.512   19.091   32.656   14.085 81.85559 23.72421 
1 1 1   12  -14    0 o   56.680   11.039  320.306   96.209  536.217  146.769  157.630  127.398   70.305   13.580   37.156   14.632 33.14951 19.96227 
1 1 1   12  -14    1 o   30.263   9.9336   87.869   55.406  142.997   89.428   53.524   70.586   36.542   12.622   26.686   10.762 9.855829 16.58779 
1 1 1   12  -14    2 o   36.980   11.886  143.654   79.550  196.651   89.556 -54.5403  173.188   42.788   12.402   28.607   13.645 14.18109 18.43937 
1 1 1   12  -14    3 o   30.153   11.254   86.469   72.686   0.0000   0.0000   86.469   72.686  ?   ?    30.153   11.254 0.000000 11.25429 
1 1 1   12  -14    4 f   39.881   11.817  169.986   80.519  169.986   80.519   0.0000   0.0000   39.881   11.817  ?   ?  0.000000 11.81673 
1 1 1   12  -14    5 o   20.370   8.6251   17.049   48.443   14.300   64.959   20.495   72.712   22.222   9.7016   23.559   10.275 -1.337059 14.13175 
1 1 1   12  -14    6 o   36.038   11.996  145.805   80.695   0.0000   0.0000  145.805   80.695  ?   ?    36.038   11.996 0.000000 11.99582 
1 1 1   12  -14    7 o   99.285   13.338  1136.49  205.883  1136.49  205.883   0.0000   0.0000   99.285   13.338  ?   ?  0.000000 13.33818 
1 1 1   12  -13    0 o   83.012   7.4625  597.609   97.752  1036.50  229.528  500.366  108.040   98.789   15.042   74.293   9.3227 24.49640 17.69634 
1 1 1   12  -13    1 o   40.386   9.3625  151.342   59.135  109.585   88.840  184.563   79.240   34.086   12.493   43.408   11.325 -9.322208 16.86232 
1 1 1   12  -13    2 o   24.223   10.092   28.079   64.684   0.0000   0.0000   28.079   64.684  ?   ?    24.223   10.092 0.000000 10.09232 
1 1 1   12  -13    3 o   51.135   8.0008  232.362   63.116  354.280  107.369  167.987   78.020   60.305   11.584   41.198   11.457 19.10665 16.29245 
1 1 1   12  -13    4 o   28.882   11.025   69.411   70.653   96.090   73.180 -297.0490  271.221   32.042   11.391   30.016   14.890 2.025465 18.74780 
1 1 1   12  -13    5 o   49.558   8.1023  220.520   61.832  197.464   82.707  249.733   93.098   44.333   11.572   49.761   11.892 -5.427937 16.59322 
1 1 1   12  -13    6 o   42.807   8.8924  170.144   58.732  176.083   78.483  162.585   88.543   41.703   11.450   39.317   12.529 2.385979 16.97304 
1 1 1   12  -13    7 o   40.732   12.848  180.321   93.291   0.0000   0.0000  180.321   93.291  ?   ?    40.732   12.848 0.000000 12.84830 
1 1 1   12  -13    8 o   74.840   7.7726  505.687   91.429  598.081  137.552  432.555  122.375   76.336   11.668   63.759   12.480 12.57704 17.08473 
1 1 1   12  -13    9 o   36.182   10.222  135.319   61.596  200.065   89.317   76.598   85.059   41.787   12.460   28.739   11.732 13.04775 17.11424 
1 1 1   12  -13   10 o   21.962   9.2997   26.910   56.320   51.077   82.400   5.7209   77.156   26.111   11.159   22.453   10.137 3.657270 15.07552 
1 1 1   12  -12    0 o   66.575   9.1651  392.519   94.743   0.0000   0.0000  392.519   94.743  ?   ?    66.575   9.1651 0.000000 9.165123 
1 1 1   12  -12    1 o   31.104   10.900   83.814   66.806   0.0000   0.0000   83.814   66.806  ?   ?    31.104   10.900 0.000000 10.90019 
1 1 1   12  -12    2 o   95.703   7.6464  784.038  115.747  1178.77  242.000  666.954  131.800  109.070   14.251   86.445   9.7279 22.62422 17.25493 
1 1 1   12  -12    3 o   48.826   7.8848  208.228   59.314  249.085   88.484  174.888   79.931   51.486   11.101   42.767   11.478 8.719017 15.96819 
1 1 1   12  -12    4 o   26.660   9.3683   59.162   49.364   56.890   67.541   61.768   72.327   27.776   10.734   28.689   11.102 -0.9127178 15.44311 
1 1 1   12  -12    5 o   76.209   11.992  557.053  140.956  719.454  158.696 -49.9390  306.806   87.013   11.734   37.447   17.943 49.56612 21.43917 
1 1 1   12  -12    6 o   32.577   9.7430   98.606   54.549   92.513   72.698  106.457   82.520   31.888   11.352   33.734   12.085 -1.845604 16.58070 
1 1 1   12  -12    7 o   36.200   9.7823  123.687   57.824  131.209   76.211  113.482   88.769   36.507   11.623   34.394   12.506 2.112480 17.07311 
1 1 1   12  -12    8 o   87.323   11.648  745.537  158.193   0.0000   0.0000  745.537  158.193  ?   ?    87.323   11.648 0.000000 11.64815 
1 1 1   12  -12    9 f   80.313   8.1971  578.815  103.533  752.378  165.038  466.187  132.947   86.024   12.385   66.869   12.933 19.15468 17.90647 
1 1 1   12  -12   10 o   41.494   9.9435  169.674   64.950  166.816   85.244  173.629  100.284   39.141   12.272   38.941   13.371 0.2004013 18.14927 
1 1 1   12  -12   11 o   54.368   9.0170  284.840   75.453  404.439  121.277  209.310   96.377   59.540   13.124   41.976   13.031 17.56382 18.49408 
1 1 1   12  -11    0 o   85.578   8.9447  631.928  120.289   0.0000   0.0000  631.928  120.289  ?   ?    85.578   8.9447 0.000000 8.944671 
1 1 1   12  -11    1 o  101.382   7.0376  860.581  113.097  1008.86  199.189  790.035  137.392  105.204   12.090   95.602   9.1207 9.602486 15.14458 
1 1 1   12  -11    2 o   30.971   11.054   78.709   68.981   0.0000   0.0000   78.709   68.981  ?   ?    30.971   11.054 0.000000 11.05438 
1 1 1   12  -11    3 o   55.072   7.2237  257.458   61.923  272.417   89.859  243.930   85.453   54.869   10.652   51.829   10.692 3.039242 15.09206 
1 1 1   12  -11    4 o   33.107   9.3342   97.789   51.416  129.014   72.946   66.959   72.482   37.469   11.281   29.761   11.213 7.707577 15.90526 
1 1 1   12  -11    5 o  132.949   8.5391  1519.82  180.120  1829.12  331.866  1390.66  214.454  135.079   15.696  124.351   10.923 10.72809 19.12250 
1 1 1   12  -11    6 o   57.387   10.859  303.067   95.760  347.777   99.346 -282.9851  359.682   61.865   10.440   36.668   17.988 25.19695 20.79804 
1 1 1   12  -11    7 o   51.139   8.1498  229.562   64.245  259.898   89.227  196.905   92.578   52.657   10.979   44.742   12.494 7.914707 16.63243 
1 1 1   12  -11    8 o   87.189   7.5160  655.950  103.502  765.141  161.811  580.338  134.651   89.865   11.557   78.719   11.027 11.14590 15.97327 
1 1 1   12  -11    9 o   48.112   14.073  248.516  114.841   0.0000   0.0000  248.516  114.841  ?   ?    48.112   14.073 0.000000 14.07274 
1 1 1   12  -11   10 o   68.052   7.8780  410.019   83.930  453.134  118.372  366.430  119.021   68.316   11.255   59.628   12.890 8.688320 17.11233 
1 1 1   12  -11   11 o   98.015   12.164  975.530  186.073  975.530  186.073   0.0000   0.0000   98.015   12.164  ?   ?  0.000000 12.16351 
1 1 1   12  -11   12 o   48.021   9.7349  226.880   72.012  273.880  104.935  185.042   99.005   48.870   13.166   39.569   13.288 9.300732 18.70632 
1 1 1   12  -10    0 o   29.703   8.3545   76.771   41.240   89.180   56.693   62.824   60.102   31.976   10.005   28.481   10.300 3.495241 14.35955 
1 1 1   12  -10    1 o   20.155   8.0013   20.558   38.385   21.673   51.128   19.118   58.111   22.388   9.1126   23.181   9.6043 -0.7928638 13.23942 
1 1 1   12  -10    2 o  112.510   6.8466  1053.94  122.283  1023.49  178.295  1080.98  168.030  107.886   10.494  111.808   9.5124 -3.922173 14.16366 
1 1 1   12  -10    3 o   45.675   11.232  191.204   81.262   0.0000   0.0000  191.204   81.262  ?   ?    45.675   11.232 0.000000 11.23243 
1 1 1   12  -10    4 o   58.578   6.9047  288.593   63.274  288.594   88.860  288.592   90.118   56.968   10.151   56.875   10.314 0.9281158E-01 14.47152 
1 1 1   12  -10    5 o   46.252   8.2256  185.412   58.459  226.486   84.229  147.237   81.202   49.908   10.887   39.930   11.875 9.978390 16.11038 
1 1 1   12  -10    6 o   88.251   6.7862  651.005   94.791  667.019  140.170  637.509  128.677   86.823   10.324   85.414   9.6121 1.409386 14.10595 
1 1 1   12  -10    7 o   30.006   10.839   72.774   66.520   82.107   67.703 -187.3831  357.455   31.234   10.972   39.134   18.907 -7.899519 21.85988 
1 1 1   12  -10    8 o   51.888   8.0319  233.682   64.326  246.484   86.543  217.877   96.157   51.715   10.838   47.552   12.510 4.163307 16.55180 
1 1 1   12  -10    9 o   52.862   8.2207  245.460   67.061  291.115   93.152  196.342   96.621   55.895   10.840   44.427   12.884 11.46865 16.83691 
1 1 1   12  -10   10 o   32.344   10.468   97.096   61.619  104.463   78.719   85.440   99.019   33.499   11.825   32.379   12.852 1.119644 17.46407 
1 1 1   12  -10   11 o   96.464   8.2837  823.995  126.218  937.322  189.624  733.843  169.128   97.127   12.533   85.553   12.786 11.57330 17.90398 
1 1 1   12  -10   12 o   28.849   10.754   73.643   66.333   82.839   81.395   55.459  114.459   30.492   11.784   30.125   13.016 0.3670769 17.55803 
1 1 1   12  -10   13 o   22.896   10.456  -9.2269   85.007  -9.2269   85.007   0.0000   0.0000   22.896   10.456  ?   ?  0.000000 10.45553 
1 1 1   12   -9    0 o   19.594   7.4828   23.300   32.555 -12.7795   41.799   78.930   51.903   17.071   7.6024   30.360   9.5842 -13.28913 12.23327 
1 1 1   12   -9    1 o   93.019   8.3882  733.364  123.115  721.567  136.342  785.465  286.525   91.532   9.4761   83.780   21.373 7.751808 23.37928 
1 1 1   12   -9    2 o   46.572   6.8933  182.956   49.659  210.552   69.726  154.550   70.742   49.059   9.2498   41.408   10.651 7.651611 14.10646 
1 1 1   12   -9    3 o   84.385   6.8140  592.884   90.932  673.523  139.517  533.331  119.896   87.829   10.146   78.275   9.8192 9.554054 14.11924 
1 1 1   12   -9    4 o  117.082   11.673  1225.92  215.088   0.0000   0.0000  1225.92  215.088  ?   ?   117.082   11.673 0.000000 11.67312 
1 1 1   12   -9    5 o   63.452   6.8127  337.128   67.870  376.717  100.276  303.661   92.197   65.490   9.9094   58.492   10.256 6.998100 14.26136 
1 1 1   12   -9    6 o   21.151   8.6344   18.138   46.072   15.397   60.517   21.918   71.058   23.158   9.7139   25.254   10.555 -2.096212 14.34437 
1 1 1   12   -9    7 o   27.820   9.5428   63.318   51.071   82.351   67.518   37.866   78.077   31.424   10.961   27.540   11.241 3.883766 15.70069 
1 1 1   12   -9    8 f   34.067   9.7278  103.608   55.478  110.235   71.837   93.814   87.329   35.098   11.296   33.749   12.384 1.348095 16.76191 
1 1 1   12   -9    9 o   29.673   9.9171   75.378   55.139   88.773   69.652   52.890   90.245   32.128   11.137   29.879   12.127 2.249475 16.46545 
1 1 1   12   -9   10 o   29.837   12.188   54.784   91.869   0.0000   0.0000   54.784   91.869  ?   ?    29.837   12.188 0.000000 12.18779 
1 1 1   12   -9   11 o   85.484   7.8928  635.097  106.402  745.630  162.145  551.500  141.010   88.502   11.779   75.693   12.086 12.80892 16.87656 
1 1 1   12   -9   12 o   35.098   11.032  119.030   68.842  124.461   86.534  109.666  113.620   35.585   12.409   34.689   13.768 0.8962898 18.53476 
1 1 1   12   -9   13 o   42.740   11.207  183.237   77.339  238.436  102.415  109.991  117.976   47.098   13.137   34.096   13.856 13.00164 19.09379 
1 1 1   12   -9   14 f   46.526   11.587  229.707   85.666  241.606  112.661  213.397  131.900   44.500   14.128   40.291   15.136 4.208874 20.70545 
1 1 1   12   -8    0 o  121.114   6.6831  1210.64  128.604  1096.66  170.099  1362.74  196.490  113.330   9.4976  126.096   9.8476 -12.76665 13.68135 
1 1 1   12   -8    1 o  118.405   6.8960  1160.07  129.673  1143.81  193.100  1173.44  175.005  114.746   10.673  117.271   9.4359 -2.525726 14.24599 
1 1 1   12   -8    2 o   18.112   7.3887   11.780   33.709   14.324   42.096   7.2319   56.277   20.092   8.2336   21.835   9.2738 -1.743002 12.40140 
1 1 1   12   -8    3 o   43.623   7.0057  160.810   47.096  149.581   62.450  175.617   71.713   41.136   9.6794   44.395   10.323 -3.258533 14.15101 
1 1 1   12   -8    4 o   61.415   6.7135  314.481   64.694  414.763  105.133  253.367   82.073   69.073   9.8189   53.673   9.9534 15.40034 13.98141 
1 1 1   12   -8    5 f   95.197   7.1272  755.404  107.435  962.523  192.119  661.166  129.591  103.838   11.810   87.633   9.4191 16.20446 15.10606 
1 1 1   12   -8    6 f   59.481   6.9970  297.012   65.114  303.471   89.453  289.733   94.964   58.745   9.8987   56.852   10.869 1.893566 14.70065 
1 1 1   12   -8    7 o   59.152   7.3017  295.309   67.428  330.949   96.072  260.711   94.659   61.177   10.205   53.497   11.440 7.680138 15.33014 
1 1 1   12   -8    8 o   84.935   10.096  631.981  134.095  631.981  134.095   0.0000   0.0000   84.935   10.096  ?   ?  0.000000 10.09609 
1 1 1   12   -8    9 o   23.166   9.2615   27.844   51.773   58.475   65.886 -21.5999   83.708   28.389   10.691   23.706   10.643 4.682720 15.08592 
1 1 1   12   -8   10 o   29.504   10.008   73.540   56.168   82.270   71.616   59.589   90.537   31.490   11.261   30.561   12.237 0.9291534 16.62982 
1 1 1   12   -8   11 o   72.292   7.9064  450.429   89.680  556.459  135.951  368.750  119.322   77.618   11.314   62.037   12.491 15.58105 16.85317 
1 1 1   12   -8   12 o   50.920   9.8972  238.846   77.488  315.015  108.159  158.524  111.068   56.706   12.311   39.585   14.038 17.12070 18.67157 
1 1 1   12   -8   13 o   39.917   11.319  157.000   75.387  206.569   99.959   91.619  114.801   44.439   13.166   33.299   13.616 11.13996 18.94014 
1 1 1   12   -8   14 o   63.508   12.827  422.567  125.459  422.567  125.459   0.0000   0.0000   63.508   12.827  ?   ?  0.000000 12.82693 
1 1 1   12   -8   15 o   33.375   12.166  121.231   84.094  165.596  113.652   67.555  125.010   36.831   14.001   30.007   13.266 6.824570 19.28812 
1 1 1   12   -7    0 o   54.487   5.5845  243.875   47.848  200.146   58.807  329.529   82.303   48.597   7.8546   62.358   8.4960 -13.76028 11.57051 
1 1 1   12   -7    1 o   95.880   6.5819  757.000  100.047  881.229  168.941  689.901  124.160  101.030   10.644   90.448   8.7141 10.58171 13.75605 
1 1 1   12   -7    2 o   85.281   7.9073  608.439  106.336  593.448  116.929  680.107  255.662   83.705   8.8942   81.032   19.921 2.672775 21.81626 
1 1 1   12   -7    3 o   84.274   6.6078  586.414   88.110  654.825  134.631  535.160  116.532   87.352   9.8338   79.115   9.4198 8.237228 13.61755 
1 1 1   12   -7    4 o   65.458   6.5968  355.351   67.936  390.050   97.414  322.494   94.793   67.398   9.3102   60.794   10.132 6.604351 13.76028 
1 1 1   12   -7    5 o   28.508   10.767   56.434   66.932   0.0000   0.0000   56.434   66.932  ?   ?    28.508   10.767 0.000000 10.76697 
1 1 1   12   -7    6 o   30.070   8.9265   77.984   45.915   64.661   60.787   95.683   70.065   28.913   10.371   33.490   11.179 -4.577187 15.24899 
1 1 1   12   -7    7 o   46.137   8.0529  182.822   57.105  224.372   81.417  142.590   80.115   50.120   10.520   39.634   11.797 10.48599 15.80612 
1 1 1   12   -7    8 o   83.754   7.3200  587.820   96.805  755.548  162.697  495.895  120.446   92.154   11.306   75.126   10.324 17.02722 15.31076 
1 1 1   12   -7    9 o   38.989   9.5203  135.165   58.692  174.295   79.817   89.098   86.602   43.642   11.357   33.416   12.321 10.22575 16.75699 
1 1 1   12   -7   10 o   58.540   8.0463  293.105   73.144  370.864  107.122  225.185  100.116   64.361   10.819   48.893   12.717 15.46842 16.69669 
1 1 1   12   -7   11 o   72.598   11.934  485.570  133.384   0.0000   0.0000  485.570  133.384  ?   ?    72.598   11.934 0.000000 11.93377 
1 1 1   12   -7   12 o   62.120   8.6201  338.986   83.109  393.464  118.308  285.912  116.774   64.471   11.945   53.377   13.659 11.09366 18.14531 
1 1 1   12   -7   13 o   46.566   10.836  206.164   78.968  268.108  108.243  135.680  115.463   51.404   13.149   37.437   14.141 13.96697 19.30964 
1 1 1   12   -7   14 o   52.852   13.315  292.740  112.195  292.740  112.195   0.0000   0.0000   52.852   13.315  ?   ?  0.000000 13.31516 
1 1 1   12   -7   15 o   41.737   12.008  186.535   84.232  217.381  114.094  149.581  124.879   42.603   14.265   36.160   14.408 6.443188 20.27501 
1 1 1   12   -6    0 o  111.823   6.3615  1024.45  112.996  1020.24  175.213  1027.45  147.849  109.394   10.158  110.894   8.4217 -1.500679 13.19480 
1 1 1   12   -6    1 o   71.449   5.5307  416.988   62.539  370.864   82.285  480.071   96.230   66.534   7.9086   75.724   8.0927 -9.189857 11.31537 
1 1 1   12   -6    2 o   64.281   6.1088  339.882   61.881  376.392   89.753  306.804   85.431   66.714   8.6375   59.889   9.2407 6.824795 12.64901 
1 1 1   12   -6    3 o  127.913   8.0199  1361.99  162.798  1790.91  328.775  1222.67  187.383  139.906   14.965  119.872   9.8887 20.03394 17.93722 
1 1 1   12   -6    4 o  150.908   8.9801  1915.68  215.176  2624.99  475.671  1733.19  241.273  163.919   18.518  141.952   10.736 21.96684 21.40483 
1 1 1   12   -6    5 o   71.739   9.9328  443.948  110.607   0.0000   0.0000  443.948  110.607  ?   ?    71.739   9.9328 0.000000 9.932763 
1 1 1   12   -6    6 o   35.315   8.8307  108.820   49.612  134.054   69.602   82.757   70.735   38.790   10.833   32.000   11.216 6.790272 15.59367 
1 1 1   12   -6    7 o   28.064   9.1971   65.263   47.502   83.001   64.542   44.297   70.166   31.607   10.729   27.517   10.851 4.090267 15.25949 
1 1 1   12   -6    8 f   80.363   7.1806  539.308   91.072  732.054  160.253  447.362  110.683   90.937   11.291   71.677   9.9496 19.25981 15.04951 
1 1 1   12   -6    9 f   68.245   7.4471  391.876   79.747  509.552  126.912  315.096  102.514   75.927   10.782   59.174   11.273 16.75243 15.59936 
1 1 1   12   -6   10 o   63.022   7.7807  336.649   76.552  395.740  112.435  285.586  104.519   66.611   10.964   55.743   12.102 10.86811 16.33035 
1 1 1   12   -6   11 o   75.664   11.474  516.299  134.130   0.0000   0.0000  516.299  134.130  ?   ?    75.664   11.474 0.000000 11.47383 
1 1 1   12   -6   12 o  139.384   9.2448  1690.78  204.365  2546.95  482.853  1503.94  225.564  148.596   20.954  129.151   11.056 19.44460 23.69209 
1 1 1   12   -6   13 o   51.646   10.323  246.349   82.065  304.935  115.399  186.408  116.727   55.273   13.260   42.612   14.428 12.66092 19.59566 
1 1 1   12   -6   14 o   71.687   12.771  509.958  140.673  509.958  140.673   0.0000   0.0000   71.687   12.771  ?   ?  0.000000 12.77111 
1 1 1   12   -6   15 o   32.715   11.856  104.658   79.696  119.259  106.313   85.928  120.413   34.497   13.430   32.372   13.647 2.125278 19.14643 
1 1 1   12   -5    0 o   30.727   6.9113   80.228   33.052   77.888   41.474   84.302   54.717   30.189   8.3377   31.605   9.8195 -1.415806 12.88183 
1 1 1   12   -5    1 o   60.849   6.0354  304.125   57.803  363.304   86.636  256.646   77.601   65.702   8.4639   54.788   9.2066 10.91407 12.50599 
1 1 1   12   -5    2 o  144.058   8.5897  1730.55  196.473  2174.62  385.450  1574.67  228.368  153.799   15.944  135.841   10.625 17.95801 19.15979 
1 1 1   12   -5    3 o   35.481   9.6276  109.422   55.874  109.422   55.874   0.0000   0.0000   35.481   9.6276  ?   ?  0.000000 9.627645 
1 1 1   12   -5    4 o   77.211   6.7608  491.932   82.422  690.513  149.865  405.821   98.687   89.504   10.710   69.090   9.1828 20.41418 14.10801 
1 1 1   12   -5    5 o   87.323   7.0293  630.443   97.076  856.841  179.234  536.460  115.480   99.121   11.553   79.463   9.2864 19.65804 14.82293 
1 1 1   12   -5    6 o   93.967   7.2424  732.095  107.711  1034.06  210.560  625.071  125.354  108.048   12.445   85.720   9.3184 22.32792 15.54728 
1 1 1   12   -5    7 o   60.469   7.4036  306.603   69.916  445.411  115.023  225.266   88.049   71.537   10.384   50.130   11.284 21.40665 15.33477 
1 1 1   12   -5    8 o  100.927   7.5009  849.626  119.886  1182.02  235.746  733.680  139.235  114.274   13.175   92.485   9.5775 21.78944 16.28854 
1 1 1   12   -5    9 o   58.394   8.4445  291.649   76.368  533.534  135.154  178.197   92.561   77.539   11.257   43.948   12.571 33.59107 16.87420 
1 1 1   12   -5   10 o  111.896   8.0203  1053.82  142.195  1338.10  259.955  932.445  169.859  120.364   13.789  103.371   10.445 16.99238 17.29885 
1 1 1   12   -5   11 o   37.481   13.019  123.161   95.205   0.0000   0.0000  123.161   95.205  ?   ?    37.481   13.019 0.000000 13.01929 
1 1 1   12   -5   12 f   77.107   8.3693  509.465  101.280  843.834  194.279  384.684  118.683   95.066   13.166   64.639   11.952 30.42725 17.78154 
1 1 1   12   -5   13 o   83.873   8.4865  611.151  111.970  842.208  192.921  493.781  137.499   93.446   13.320   72.142   12.396 21.30481 18.19610 
1 1 1   12   -5   14 o   54.593   11.317  283.823   95.311  514.674  149.166  124.543  123.904   71.685   13.542   36.833   14.453 34.85145 19.80636 
1 1 1   12   -5   15 o   34.424   11.964  116.109   80.408   96.171  107.033  141.940  121.825   33.103   13.287   37.172   14.402 -4.069530 19.59541 
1 1 1   12   -5   16 o   73.447   10.012  520.798  114.236  768.230  195.898  393.301  140.621   79.745   15.958   57.000   15.192 22.74554 22.03304 
1 1 1   12   -4    0 o   53.184   6.2214  233.062   51.779  255.752   68.586  202.992   78.957   55.193   8.0260   48.227   10.557 6.965389 13.26161 
1 1 1   12   -4    1 o   73.418   6.5224  442.755   75.584  599.463  128.231  359.320   93.566   84.141   9.7344   65.099   9.2733 19.04243 13.44445 
1 1 1   12   -4    2 o   66.816   6.3098  366.698   66.450  409.723   96.474  327.859   91.660   69.722   8.8764   61.984   9.5801 7.737610 13.06019 
1 1 1   12   -4    3 o   40.207   9.7037  140.720   61.520  140.720   61.520   0.0000   0.0000   40.207   9.7037  ?   ?  0.000000 9.703736 
1 1 1   12   -4    4 o   88.058   7.0537  639.666   98.241  990.976  205.233  535.241  111.893  106.435   12.317   79.687   8.9587 26.74776 15.23027 
1 1 1   12   -4    5 o   72.689   6.8252  436.427   78.205  544.752  125.886  368.344   99.799   79.753   10.124   65.509   9.8566 14.24400 14.12976 
1 1 1   12   -4    6 o   60.092   7.3990  301.591   69.419  408.097  108.086  226.811   90.568   68.802   10.154   50.442   11.511 18.36057 15.34965 
1 1 1   12   -4    7 o   26.984   9.5099   55.774   50.897   76.116   67.772   29.461   77.081   31.078   10.972   27.059   11.121 4.018995 15.62221 
1 1 1   12   -4    8 o   92.113   7.4217  706.394  108.116  1000.73  206.662  595.480  126.862  105.984   12.463   83.274   9.7348 22.70920 15.81449 
1 1 1   12   -4    9 o  108.753   8.1291  993.405  139.990  1705.55  342.267  850.337  153.409  133.230   16.456   99.450   9.7985 33.77988 19.15236 
1 1 1   12   -4   10 o   54.813   8.7931  258.807   74.277  354.768  111.342  181.855   99.706   62.870   11.528   44.275   13.157 18.59495 17.49271 
1 1 1   12   -4   11 o   44.944   13.455  189.009  103.990   0.0000   0.0000  189.009  103.990  ?   ?    44.944   13.455 0.000000 13.45462 
1 1 1   12   -4   12 o   68.009   8.9522  399.455   94.750  672.303  167.740  271.604  114.823   85.555   12.676   53.377   13.483 32.17873 18.50555 
1 1 1   12   -4   13 o   95.171   8.9955  789.075  134.933  1471.43  311.717  631.737  149.683  118.879   16.917   82.801   11.656 36.07823 20.54376 
1 1 1   12   -4   14 o   39.749   12.171  153.390   84.409  171.612  111.424  128.851  129.305   41.238   14.096   37.643   14.767 3.595089 20.41471 
1 1 1   12   -4   15 o   42.752   12.186  183.945   87.139  166.734  112.948  209.251  136.963   39.848   14.153   43.187   15.559 -3.339127 21.03367 
1 1 1   12   -4   16 o   21.916   10.025 -18.2665   78.560 -25.2256  109.355 -10.8447  112.932   24.879   11.539   25.890   11.907 -1.010927 16.58133 
1 1 1   12   -3    0 o  103.422   7.2120  878.638  118.225  866.596  154.106  895.862  184.311  101.570   9.6273  102.211   11.506 -0.6404114 15.00207 
1 1 1   12   -3    1 o   78.182   6.6704  501.611   82.385  484.757  101.485  534.184  141.085   76.189   8.4958   78.582   11.605 -2.393539 14.38279 
1 1 1   12   -3    2 o   65.783   7.0263  357.481   72.582  425.169  100.671  284.204  104.744   71.029   9.0948   56.755   11.948 14.27341 15.01604 
1 1 1   12   -3    3 o   30.239   9.9645   74.490   55.731   74.490   55.731   0.0000   0.0000   30.239   9.9645  ?   ?  0.000000 9.964474 
1 1 1   12   -3    4 o   66.377   7.0457  364.571   73.454  403.951  101.013  320.380  107.006   68.975   9.4285   60.408   11.526 8.567833 14.89135 
1 1 1   12   -3    5 o  116.283   11.826  1172.26  216.282   0.0000   0.0000  1172.26  216.282  ?   ?   116.283   11.826 0.000000 11.82557 
1 1 1   12   -3    6 f   15.126   7.1450 -49.1534   45.258 -62.6534   54.192 -18.0310   82.282   16.280   7.7278   24.167   10.720 -7.886679 13.21481 
1 1 1   12   -3    7 o   50.879   8.7073  221.292   68.122  300.463   93.776  132.835   99.123   58.740   10.389   39.286   13.296 19.45355 16.87343 
1 1 1   12   -3    8 o   97.560   7.8708  794.583  121.435  1180.39  239.996  661.816  140.787  114.562   13.386   87.623   10.268 26.93840 16.87101 
1 1 1   12   -3    9 o   94.805   7.8721  752.237  117.962  1069.02  220.305  624.909  139.671  109.106   12.910   84.784   10.557 24.32275 16.67646 
1 1 1   12   -3   10 o   81.198   8.0097  554.989  102.384  708.967  161.456  451.427  132.412   89.472   11.586   70.804   12.163 18.66836 16.79777 
1 1 1   12   -3   11 o   73.743   12.687  494.757  143.841   0.0000   0.0000  494.757  143.841  ?   ?    73.743   12.687 0.000000 12.68669 
1 1 1   12   -3   12 o   78.702   8.7447  529.920  107.918  766.442  181.264  400.049  134.317   91.614   12.750   65.422   13.324 26.19162 18.44207 
1 1 1   12   -3   13 o   57.346   10.545  297.680   92.894  387.855  129.961  203.479  132.831   63.616   13.239   45.075   15.391 18.54076 20.30114 
1 1 1   12   -3   14 o  111.590   13.081  1199.09  228.401  1199.09  228.401   0.0000   0.0000  111.590   13.081  ?   ?  0.000000 13.08056 
1 1 1   12   -3   15 o   35.002   12.435  116.756   87.185  114.137  112.346  120.722  138.238   35.347   13.793   36.663   14.960 -1.315796 20.34843 
1 1 1   12   -3   16 o   30.511   12.052   83.078   86.694  107.877  122.248   57.987  122.962   33.681   13.940   30.491   13.329 3.189180 19.28705 
1 1 1   12   -2    0 o   37.118   8.4773  117.808   49.087  123.974   52.723   77.677  134.515   38.016   8.8590   37.227   14.912 0.7897797 17.34518 
1 1 1   12   -2    1 o  136.247   8.7208  1539.32  188.523  1587.68  264.392  1489.31  268.888  135.842   12.337  130.984   13.044 4.857986 17.95391 
1 1 1   12   -2    2 o   95.036   7.3393  743.224  110.391  719.291  135.597  790.261  190.098   92.631   9.3033   95.141   12.856 -2.509972 15.86922 
1 1 1   12   -2    3 o   25.738   9.1768   48.436   47.526   37.623   52.443   98.122  112.418   24.862   9.4967   36.995   13.958 -12.13358 16.88256 
1 1 1   12   -2    4 o  139.922   8.9077  1632.13  197.768  1903.10  334.161  1486.06  245.352  146.101   14.532  131.340   11.839 14.76135 18.74445 
1 1 1   12   -2    5 o   87.509   12.309  670.352  167.061   0.0000   0.0000  670.352  167.061  ?   ?    87.509   12.309 0.000000 12.30924 
1 1 1   12   -2    6 o   42.738   9.3145  158.123   61.702  166.897   72.660  135.436  116.839   43.576   10.564   40.443   14.392 3.132206 17.85275 
1 1 1   12   -2    7 o   44.656   9.4351  173.015   65.098  171.124   75.450  178.522  128.766   43.989   10.827   44.753   15.154 -0.7638931 18.62416 
1 1 1   12   -2    8 o   63.783   8.0786  342.569   80.345  354.036   99.265  320.787  136.814   63.970   10.061   58.466   14.690 5.504082 17.80463 
1 1 1   12   -2    9 o   77.242   7.8655  500.078   95.553  517.682  123.085  473.376  151.591   77.362   10.226   71.780   13.741 5.581718 17.12823 
1 1 1   12   -2   10 o  128.588   8.8579  1397.39  180.569  1468.99  260.098  1330.79  250.878  127.936   12.923  121.490   13.157 6.446190 18.44214 
1 1 1   12   -2   11 o   36.349   14.620   84.790  129.881   0.0000   0.0000   84.790  129.881  ?   ?    36.349   14.620 0.000000 14.62038 
1 1 1   12   -2   12 o  139.543   9.7046  1674.76  214.656  2131.53  394.619  1482.81  255.814  146.931   17.162  128.046   12.693 18.88416 21.34533 
1 1 1   12   -2   13 o   81.359   9.4738  579.450  120.640  687.099  167.234  462.645  174.201   85.962   12.568   66.803   16.456 19.15912 20.70686 
1 1 1   12   -2   14 o  140.331   15.113  1985.20  332.947  1985.20  332.947   0.0000   0.0000  140.331   15.113  ?   ?  0.000000 15.11330 
1 1 1   12   -2   15 o   35.402   12.808  118.870   92.937  147.224  115.748   67.425  155.912   38.407   14.228   34.368   15.017 4.038414 20.68674 
1 1 1   12   -2   16 o   27.945   12.690   8.7716  123.011   0.0000   0.0000   8.7716  123.011  ?   ?    27.945   12.690 0.000000 12.68953 
1 1 1   12   -1    0 o  179.006   10.423  2687.71  296.299  2536.38  362.322  2993.25  514.825  171.196   13.375  180.350   18.143 -9.153717 22.54030 
1 1 1   12   -1    1 o   32.544   9.4276   89.968   51.762  102.431   55.668   10.398  140.665   34.584   9.6991   33.463   14.444 1.120995 17.39840 
1 1 1   12   -1    2 o  105.561   10.218  939.761  169.892  939.761  169.892   0.0000   0.0000  105.561   10.218  ?   ?  0.000000 10.21820 
1 1 1   12   -1    3 f  109.501   8.0162  991.118  139.036  990.163  178.228  992.602  222.224  108.135   10.464  106.368   13.395 1.767403 16.99804 
1 1 1   12   -1    4 o  205.234   11.866  3610.03  386.794  3401.35  472.678  4033.00  672.936  194.750   15.341  202.558   21.140 -7.808380 26.11978 
1 1 1   12   -1    5 o  101.775   13.483  916.186  213.482   0.0000   0.0000  916.186  213.482  ?   ?   101.775   13.483 0.000000 13.48284 
1 1 1   12   -1    6 o   39.283   10.244  134.875   64.851  142.997   72.479  102.268  145.224   40.334   10.974   39.425   15.591 0.9096451 19.06576 
1 1 1   12   -1    7 o   49.738   9.5454  213.686   72.973  197.951   81.584  276.644  163.195   47.323   11.015   53.907   16.992 -6.583794 20.25005 
1 1 1   12   -1    8 o   38.182   11.324  128.363   73.920  128.363   73.920   0.0000   0.0000   38.182   11.324  ?   ?  0.000000 11.32425 
1 1 1   12   -1    9 o   86.250   8.1462  623.892  110.740  617.592  135.699  636.452  191.608   84.627   10.263   82.550   15.109 2.077087 18.26511 
1 1 1   12   -1   10 o  113.373   8.9503  1087.19  160.535  1199.09  228.424  977.969  225.663  116.032   12.542  103.370   14.051 12.66248 18.83412 
1 1 1   12   -1   11 o   52.868   11.109  249.605   90.704  271.116  108.103  198.439  166.721   54.360   12.697   46.615   17.110 7.745396 21.30642 
1 1 1   12   -1   12 o   89.738   9.0133  688.343  127.267  657.508  152.812  758.150  229.921   86.008   11.422   87.279   17.127 -1.271080 20.58648 
1 1 1   12   -1   13 o   69.244   10.637  430.385  113.724  484.757  140.587  327.453  193.433   71.936   12.718   54.294   18.572 17.64225 22.50958 
1 1 1   12   -1   14 o   32.579   13.241   72.856  107.748   72.856  107.748   0.0000   0.0000   32.579   13.241  ?   ?  0.000000 13.24107 
1 1 1   12   -1   15 o   30.450   12.416   64.938   95.138   37.810  112.083  134.867  179.954   29.764   12.870   38.847   16.543 -9.083036 20.95997 
1 1 1   12   -1   16 o   47.803   15.968  283.635  142.954   0.0000   0.0000  283.635  142.954  ?   ?    47.803   15.968 0.000000 15.96812 
1 1 1   12    0    0 o   91.599   7.3567  689.182  106.576  642.712  122.152  837.330  218.105   87.875   8.8348   97.291   14.498 -9.415543 16.97749 
1 1 1   12    0    1 o   25.977   9.2249   49.339   47.979   65.718   50.693 -91.4560  148.627   28.685   9.5059   29.376   13.564 -0.6917896 16.56352 
1 1 1   12    0    2 o   47.613   8.8335  192.717   64.615  191.123   71.009  200.390  155.805   47.131   9.7667   48.080   16.658 -0.9490776 19.30980 
1 1 1   12    0    3 o   59.424   8.1381  295.426   75.108  290.383   84.331  314.771  165.173   58.483   9.3559   58.017   16.851 0.4662361 19.27378 
1 1 1   12    0    4 o  114.051   14.176  1153.56  252.319   0.0000   0.0000  1153.56  252.319  ?   ?   114.051   14.176 0.000000 14.17605 
1 1 1   12    0    5 o   37.944   9.9916  125.090   61.306  129.583   65.934   96.415  166.568   38.566   10.456   40.632   16.482 -2.065819 19.51842 
1 1 1   12    0    6 o   68.931   8.0339  396.819   86.673  355.174   93.952  634.745  224.568   64.641   9.3869   81.411   17.791 -16.76985 20.11565 
1 1 1   12    0    7 o   18.847   8.4631 -21.0717   52.949 -30.6804   55.400   80.376  180.010   18.607   8.4751   40.281   16.814 -21.67387 18.82922 
1 1 1   12    0    8 o   24.780   9.9988   27.754   60.957   27.754   60.957   0.0000   0.0000   24.780   9.9988  ?   ?  0.000000 9.998809 
1 1 1   12    0    9 o  105.540   8.2983  932.923  138.566  852.776  154.999  1251.93  309.232   99.912   9.8546  113.802   17.604 -13.89000 20.17484 
1 1 1   12    0   10 o   68.678   19.351  489.066  221.044   0.0000   0.0000  489.066  221.044  ?   ?    68.678   19.351 0.000000 19.35058 
1 1 1   12    0   11 o  142.220   9.8508  1728.33  222.084  1738.88  294.806  1714.49  337.692  138.729   13.494  134.622   16.043 4.106674 20.96302 
1 1 1   12    0   12 f  132.595   10.025  1519.58  210.450  1579.55  282.320  1444.60  315.714  130.951   13.720  121.435   16.745 9.516747 21.64837 
1 1 1   12    0   13 o   77.618   10.052  533.569  121.523  494.675  140.938  646.289  239.933   72.733   12.605   75.452   19.718 -2.718315 23.40274 
1 1 1   12    0   14 o   24.752   11.177 -20.7329   93.842 -17.9579  108.325 -29.0789  187.862   26.616   12.014   33.049   15.257 -6.433805 19.41898 
1 1 1   12    0   15 o   30.923   12.516   71.378   95.821   82.839  115.653   46.289  171.122   32.963   13.594   33.927   15.226 -0.9636879 20.41118 
1 1 1   12    1    0 o  119.632   8.1127  1179.41  153.889  1075.52  173.009  1573.04  336.764  113.461   9.6516  132.255   16.310 -18.79361 18.95158 
1 1 1   12    1    1 o   54.990   9.7881  258.109   82.705  258.109   82.705   0.0000   0.0000   54.990   9.7881  ?   ?  0.000000 9.788109 
1 1 1   12    1    2 o   95.836   7.9558  758.704  120.513  742.866  145.051  794.000  216.545   93.988   9.8208   94.235   14.902 -0.2473679 17.84736 
1 1 1   12    1    3 o   96.278   8.2031  768.109  124.770  800.667  157.256  712.787  204.987   97.291   10.290   89.023   14.967 8.268311 18.16325 
1 1 1   12    1    4 o   70.095   8.0434  409.144   88.299  351.516   95.639  741.972  229.840   64.322   9.6172   89.501   16.715 -25.17979 19.28407 
1 1 1   12    1    5 o   48.216   9.8329  200.827   73.058  191.854   79.308  251.118  187.762   46.796   10.838   52.429   18.280 -5.632565 21.25110 
1 1 1   12    1    6 o   21.290   9.2845  -6.7760   59.348 -11.6901   62.295   41.493  195.238   21.410   9.4198   39.535   17.041 -18.12487 19.47128 
1 1 1   12    1    7 o   32.947   11.166   88.692   69.914   88.692   69.914   0.0000   0.0000   32.947   11.166  ?   ?  0.000000 11.16621 
1 1 1   12    1    8 o   59.464   9.5250  303.589   87.292  287.050   94.707  396.960  225.030   57.248   10.767   62.269   19.988 -5.020916 22.70368 
1 1 1   12    1    9 o   94.455   8.5996  750.377  128.140  691.570  142.180  1004.80  295.733   89.780   10.104  100.292   19.186 -10.51173 21.68420 
1 1 1   12    1   10 o  145.335   9.8018  1796.93  225.890  1667.34  261.933  2172.99  446.220  137.825   12.036  147.459   19.446 -9.633347 22.86963 
1 1 1   12    1   11 o  147.292   9.9577  1855.60  232.567  1734.82  270.980  2193.32  453.130  140.010   12.258  146.682   19.880 -6.671982 23.35519 
1 1 1   12    1   12 o   23.632   10.503 -14.5665   79.366  -6.1580   84.436 -78.3432  232.541   24.934   10.968   35.898   16.710 -10.96401 19.98810 
1 1 1   12    1   13 o   37.435   13.567  125.274  104.352  125.274  104.352   0.0000   0.0000   37.435   13.567  ?   ?  0.000000 13.56707 
1 1 1   12    1   14 o   34.200   12.855  100.492   95.155  115.113  106.685   43.606  210.436   36.029   13.597   37.080   16.741 -1.050941 21.56663 
1 1 1   12    1   15 f   46.155   17.065  261.930  166.335   0.0000   0.0000  261.930  166.335  ?   ?    46.155   17.065 0.000000 17.06466 
1 1 1   12    2    0 o   39.797   12.409  135.761   87.295  135.761   87.295   0.0000   0.0000   39.797   12.409  ?   ?  0.000000 12.40924 
1 1 1   12    2    1 o   28.094   10.952   44.732   70.788   54.565   77.999  -1.1942  168.568   29.944   11.546   35.594   15.582 -5.650351 19.39313 
1 1 1   12    2    2 o   31.971   11.117   79.607   69.426   66.198   75.439  153.809  177.461   30.902   11.479   45.382   17.438 -14.47993 20.87663 
1 1 1   12    2    3 o   50.246   17.494  223.396  171.944   0.0000   0.0000  223.396  171.944  ?   ?    50.246   17.494 0.000000 17.49403 
1 1 1   12    2    4 o  109.724   8.3719  998.680  145.413  924.315  167.234  1229.17  294.419  104.598   10.152  115.990   16.369 -11.39172 19.26135 
1 1 1   12    2    5 o   76.738   8.7639  493.631  105.346  465.978  117.524  606.699  237.644   73.888   10.248   78.849   19.098 -4.961227 21.67380 
1 1 1   12    2    6 o   29.087   10.899   57.599   68.294   48.086   72.026  142.346  214.976   28.445   11.059   46.012   18.702 -17.56742 21.72743 
1 1 1   12    2    7 o   42.130   11.125  157.034   75.868  144.135   80.889  251.362  218.741   40.390   11.810   52.434   19.533 -12.04329 22.82535 
1 1 1   12    2    8 o  114.288   8.7486  1095.60  158.269  998.293  174.983  1533.21  371.072  108.071   10.275  124.756   19.269 -16.68547 21.83707 
1 1 1   12    2    9 o   42.817   18.525   72.409  232.493   0.0000   0.0000   72.409  232.493  ?   ?    42.817   18.525 0.000000 18.52542 
1 1 1   12    2   10 o   89.102   9.1316  672.984  127.946  603.040  140.380  1016.18  310.957   83.330   10.817   99.610   20.261 -16.27995 22.96805 
1 1 1   12    2   11 o   23.701   10.660 -27.1837   84.414 -25.6890   90.027 -38.0620  242.865   24.609   11.044   38.550   17.630 -13.94136 20.80384 
1 1 1   12    2   12 o  108.169   9.7200  1016.34  165.910  958.459  190.176  1200.71  339.435  103.115   11.774  103.386   21.293 -0.2702866 24.33135 
1 1 1   12    2   13 o  131.722   10.517  1545.86  219.111  1585.24  287.114  1490.94  339.063  127.955   14.313  117.249   18.763 10.70586 23.59907 
1 1 1   12    2   14 o   40.120   13.551  159.709  102.964  173.400  117.995  116.007  210.810   41.353   14.487   39.690   17.398 1.663280 22.63993 
1 1 1   12    2   15 o   65.797   15.525  485.977  160.295   0.0000   0.0000  485.977  160.295  ?   ?    65.797   15.525 0.000000 15.52456 
1 1 1   12    3    0 o   28.021   12.243  -8.5990  103.635  -2.7355  118.363 -27.8595  214.523   30.222   13.147   38.429   17.161 -8.206688 21.61780 
1 1 1   12    3    1 o  132.899   9.8963  1479.48  208.274  1638.89  304.253  1338.92  285.710  136.602   14.170  122.791   14.893 13.81153 20.55684 
1 1 1   12    3    2 o   77.724   17.970  571.905  218.324   0.0000   0.0000  571.905  218.324  ?   ?    77.724   17.970 0.000000 17.96997 
1 1 1   12    3    3 o   89.108   9.4251  666.820  131.925  696.041  163.849  612.958  222.452   89.882   11.707   80.533   17.792 9.348846 21.29820 
1 1 1   12    3    4 o   69.379   10.526  412.530  112.820  440.289  132.176  338.021  216.546   70.966   12.112   59.245   19.647 11.72067 23.08076 
1 1 1   12    3    5 o  166.379   10.465  2342.15  276.316  2192.50  328.005  2707.91  512.806  158.424   13.098  167.756   19.531 -9.332230 23.51596 
1 1 1   12    3    6 o   80.458   11.016  558.898  137.661  558.898  137.661   0.0000   0.0000   80.458   11.016  ?   ?  0.000000 11.01629 
1 1 1   12    3    7 o   48.273   11.899  208.363   91.035  191.204   99.133  300.707  229.972   46.013   12.957   55.766   20.151 -9.752960 23.95726 
1 1 1   12    3    8 o   33.830   12.368   87.249   86.988   71.027   93.510  191.529  237.086   32.734   12.636   49.117   19.754 -16.38293 23.44998 
1 1 1   12    3    9 o   34.552   12.607   92.202   90.332   99.585   97.505   47.484  239.954   35.768   13.091   42.287   18.549 -6.518730 22.70325 
1 1 1   12    3   10 o  111.640   9.4956  1058.89  167.480  981.221  188.317  1352.73  366.298  106.117   11.300  114.410   20.840 -8.293846 23.70669 
1 1 1   12    3   11 o   35.122   13.115   97.179   98.727  112.918  106.800   4.7264  258.851   37.056   13.679   40.553   18.412 -3.496220 22.93739 
1 1 1   12    3   12 o   76.617   13.065  550.362  153.939  550.362  153.939   0.0000   0.0000   76.617   13.065  ?   ?  0.000000 13.06547 
1 1 1   12    3   13 o  101.111   10.266  913.241  163.273  886.920  195.120  974.718  298.197   96.699   12.978   90.276   21.090 6.422729 24.76327 
1 1 1   12    3   14 o   52.662   18.269  349.484  187.442   0.0000   0.0000  349.484  187.442  ?   ?    52.662   18.269 0.000000 18.26936 
1 1 1   12    4    0 o  170.957   11.755  2489.62  318.595  3037.15  554.187  2219.33  389.370  179.132   19.723  157.525   15.706 21.60643 25.21283 
1 1 1   12    4    1 o   42.839   18.674   34.477  239.880   0.0000   0.0000   34.477  239.880  ?   ?    42.839   18.674 0.000000 18.67444 
1 1 1   12    4    2 o   59.489   14.332  320.812  134.384  397.772  167.340  181.042  225.514   65.482   16.128   49.256   19.444 16.22631 25.26249 
1 1 1   12    4    3 o   99.175   10.837  837.774  168.642  903.179  216.428  736.688  269.065  101.128   13.776   86.776   19.868 14.35257 24.17686 
1 1 1   12    4    4 o   87.884   10.537  658.751  144.758  634.826  170.887  719.535  272.387   84.847   13.045   84.994   20.360 -0.1472931 24.18072 
1 1 1   12    4    5 o  154.752   14.597  2142.10  356.049  2142.10  356.049   0.0000   0.0000  154.752   14.597  ?   ?  0.000000 14.59712 
1 1 1   12    4    6 f   20.656   9.8660 -110.4507   91.156 -106.5767  100.217 -129.0139  219.375   22.203   10.530   34.603   16.148 -12.39980 19.27803 
1 1 1   12    4    7 o   96.359   9.8893  789.642  149.838  746.281  171.663  928.380  307.062   92.384   11.928   95.433   20.763 -3.048866 23.94549 
1 1 1   12    4    8 f  148.083   18.239  2108.77  421.697   0.0000   0.0000  2108.77  421.697  ?   ?   148.083   18.239 0.000000 18.23924 
1 1 1   12    4    9 f  133.318   10.461  1521.47  220.660  1547.03  282.079  1481.18  354.219  131.374   13.661  123.091   18.624 8.283073 23.09707 
1 1 1   12    4   10 o   33.644   13.367   71.511  107.202   61.556  117.434  121.291  262.595   33.722   13.778   45.770   19.746 -12.04790 24.07731 
1 1 1   12    4   11 o   58.610   13.217  324.113  120.610  315.340  135.217  358.263  266.789   56.723   14.792   55.919   21.405 0.8041687 26.01922 
1 1 1   12    4   12 o   43.990   14.251  189.305  114.193  194.943  129.670  169.824  241.024   44.385   15.206   44.758   19.105 -0.3730927 24.41783 
1 1 1   12    4   13 o   25.776   11.631 -16.9734  101.426 -22.9900  115.189   3.7875  213.973   26.965   12.258   35.564   16.369 -8.599010 20.44979 
1 1 1   12    4   14 o   68.398   10.771  442.411  113.622  674.661  189.785  312.658  141.854   78.311   15.740   52.216   15.733 26.09477 22.25487 
1 1 1   12    5    0 o   52.867   17.749  254.415  176.636  264.125  221.705  237.542  292.272   54.358   19.764   54.825   21.974 -0.4670334 29.55454 
1 1 1   12    5    1 o  107.829   12.847  1011.51  216.599  1156.82  296.257  844.647  317.477  112.019   17.125   91.326   22.046 20.69327 27.91540 
1 1 1   12    5    2 o   45.967   16.875  174.039  162.201  185.432  194.609  148.118  293.542   48.080   18.311   50.462   21.292 -2.382252 28.08287 
1 1 1   12    5    3 o  112.407   11.777  1089.01  208.021  1220.23  280.716  929.193  309.803  115.992   15.566   96.626   20.723 19.36619 25.91789 
1 1 1   12    5    4 o   69.554   16.476  455.817  179.971  455.817  179.971   0.0000   0.0000   69.554   16.476  ?   ?  0.000000 16.47589 
1 1 1   12    5    5 o  110.408   11.169  1047.66  193.983  1114.54  250.713  947.890  306.197  111.327   14.461   97.368   20.370 13.95931 24.98126 
1 1 1   12    5    6 o  117.386   10.671  1178.17  197.606  1126.74  238.180  1291.77  353.952  112.547   13.540  113.950   20.215 -1.403496 24.33008 
1 1 1   12    5    7 o   63.730   22.207  427.282  277.107   0.0000   0.0000  427.282  277.107  ?   ?    63.730   22.207 0.000000 22.20743 
1 1 1   12    5    8 o   28.357   12.722 -30.8761  119.392 -15.3321  134.899 -87.0661  256.482   30.951   13.727   38.593   17.819 -7.641739 22.49393 
1 1 1   12    5    9 o   53.347   15.220  271.394  135.870  311.194  158.034  158.605  266.038   56.439   16.508   47.880   20.240 8.559681 26.11851 
1 1 1   12    5   10 o   90.876   11.626  738.314  164.653  798.472  205.004  628.973  276.380   92.016   14.444   73.466   21.921 18.54984 26.25190 
1 1 1   12    5   11 o   27.087   12.278 -30.3226  114.508 -11.2836  131.981 -88.2855  230.284   29.932   13.406   34.928   16.379 -4.996347 21.16594 
1 1 1   12    5   12 o   38.037   14.340  130.440  118.586  106.577  137.579  199.415  233.900   36.945   14.981   45.218   19.039 -8.273418 24.22643 
1 1 1   12    5   13 o   44.572   16.296  225.673  151.033   0.0000   0.0000  225.673  151.033  ?   ?    44.572   16.296 0.000000 16.29612 
1 1 1   12    6    0 o   88.686   16.507  726.973  224.903  822.697  289.338  580.847  357.486   91.306   20.383   72.926   25.234 18.37993 32.43821 
1 1 1   12    6    1 o   50.752   18.522  225.729  194.988  253.882  242.214  173.888  328.684   53.801   20.443   52.813   22.421 0.9877472 30.34135 
1 1 1   12    6    2 f  168.029   12.876  2457.19  342.463  2694.09  500.995  2249.41  469.198  168.104   19.019  152.611   19.738 15.49257 27.41018 
1 1 1   12    6    3 o   98.711   17.497  918.625  265.402  918.625  265.402   0.0000   0.0000   98.711   17.497  ?   ?  0.000000 17.49736 
1 1 1   12    6    4 o   51.183   17.830  240.768  178.627  298.919  223.601  138.200  296.964   55.893   19.908   49.553   21.180 6.340145 29.06751 
1 1 1   12    6    5 o   83.221   14.624  630.508  187.033  569.303  223.520  773.433  341.567   76.148   18.570   83.537   24.223 -7.389221 30.52196 
1 1 1   12    6    6 o   91.703   22.822  894.236  332.482   0.0000   0.0000  894.236  332.482  ?   ?    91.703   22.822 0.000000 22.82199 
1 1 1   12    6    7 o   67.387   16.193  431.793  171.877  530.201  214.856  256.890  286.438   73.213   18.416   54.070   21.725 19.14306 28.48002 
1 1 1   12    6    8 o   94.754   12.862  803.920  189.370  790.586  230.460  831.640  332.279   90.928   16.498   85.568   23.587 5.359848 28.78389 
1 1 1   12    6    9 o   63.443   15.483  393.355  155.303  444.842  191.159  293.391  266.360   65.632   17.807   53.270   21.099 12.36277 27.60943 
1 1 1   12    6   10 o   98.332   12.388  883.891  189.977  1116.98  273.223  665.718  264.335  105.457   16.808   75.782   21.094 29.67483 26.97095 
1 1 1   12    6   11 o   93.235   12.104  803.722  175.750  1030.81  255.721  600.439  241.946  100.174   16.585   71.156   20.314 29.01822 26.22396 
1 1 1   12    6   12 o   42.980   16.856  200.309  168.434   0.0000   0.0000  200.309  168.434  ?   ?    42.980   16.856 0.000000 16.85596 
1 1 1   12    7    0 o  112.947   14.258  1137.28  251.144  1083.65  308.335  1242.99  432.902  106.246   18.887  106.158   25.816 0.8747864E-01 31.98671 
1 1 1   12    7    1 o  106.246   19.464  1097.47  317.695  1097.47  317.695   0.0000   0.0000  106.246   19.464  ?   ?  0.000000 19.46423 
1 1 1   12    7    2 o  161.255   13.936  2304.24  354.910  2876.19  580.297  1962.44  448.592  168.431   22.137  141.003   20.550 27.42801 30.20496 
1 1 1   12    7    3 o  121.923   14.055  1325.49  268.321  1362.49  348.247  1271.44  420.927  118.769   19.025  107.891   24.956 10.87786 31.38120 
1 1 1   12    7    4 o   44.231   18.034  125.348  200.659   49.281  243.916  284.611  352.938   43.079   18.804   57.415   23.719 -14.33579 30.26803 
1 1 1   12    7    5 o   44.201   17.985  127.586  199.072  254.370  249.184 -96.0897  330.976   53.402   20.624   43.376   20.103 10.02538 28.80079 
1 1 1   12    7    6 o  116.821   14.520  1236.20  264.721  1797.42  419.820  865.783  341.072  134.168   20.248   88.640   23.676 45.52756 31.15323 
1 1 1   12    7    7 o   63.689   18.613  414.671  200.966  638.159  268.961  132.184  302.385   76.823   21.239   48.169   20.983 28.65432 29.85621 
1 1 1   12    7    8 o   65.403   16.363  425.978  170.278  517.112  234.785  324.852  247.322   68.614   20.137   55.016   20.715 13.59825 28.88964 
1 1 1   12    7    9 o  132.935   17.084  1776.28  353.855  1776.28  353.855   0.0000   0.0000  132.935   17.084  ?   ?  0.000000 17.08397 
1 1 1   12    7   10 f   52.193   16.429  286.919  152.610  578.977  225.851   41.525  207.023   71.352   19.355   37.660   16.835 33.69226 25.65154 
1 1 1   12    7   11 o   33.750   14.970   42.387  160.456   0.0000   0.0000   42.387  160.456  ?   ?    33.750   14.970 0.000000 14.96996 
1 1 1   12    8    0 o  161.802   13.763  2313.51  351.829  2299.81  458.396  2333.14  548.856  154.911   18.947  149.242   23.861 5.669052 30.46832 
1 1 1   12    8    1 o   53.286   19.921  256.820  227.934  195.269  277.567  384.278  399.421   51.399   21.112   62.461   25.452 -11.06173 33.06830 
1 1 1   12    8    2 o   34.841   16.276 -136.2592  223.832 -91.3747  274.740 -224.8597  386.003   40.134   18.500   43.560   20.662 -3.425545 27.73363 
1 1 1   12    8    3 o  106.562   26.504  1290.95  448.604   0.0000   0.0000  1290.95  448.604  ?   ?   106.562   26.504 0.000000 26.50359 
1 1 1   12    8    4 o  102.335   17.459  994.781  274.750  1333.22  389.033  657.995  388.079  113.338   22.314   74.590   26.263 38.74784 34.46255 
1 1 1   12    8    5 o   74.785   19.644  572.651  237.345  578.246  307.037  564.344  374.135   71.681   23.377   68.974   25.575 2.706573 34.64914 
1 1 1   12    8    6 o  106.959   14.816  1065.66  245.979  1422.65  394.262  838.143  314.749  114.044   22.474   86.304   22.598 27.73969 31.87072 
1 1 1   12    8    7 o   85.312   13.980  680.579  183.639  1077.15  330.338  503.211  220.921   98.388   21.638   68.232   19.387 30.15652 29.05316 
1 1 1   12    8    8 o   49.707   16.597  251.296  154.434  345.175  244.439  188.928  199.235   55.122   20.626   45.463   18.171 9.659199 27.48816 
1 1 1   12    8    9 o   47.083   16.251  228.988  148.218  418.746  233.520  100.967  191.806   58.733   20.391   39.503   16.957 19.22924 26.52027 
1 1 1   12    8   10 o   35.227   15.062   80.839  150.273   0.0000   0.0000   80.839  150.273  ?   ?    35.227   15.062 0.000000 15.06229 
1 1 1   12    9    0 o   58.835   21.013  340.771  249.295  430.615  313.500  186.245  411.144   64.137   23.474   55.484   24.310 8.653023 33.79367 
1 1 1   12    9    1 o   53.249   23.755  120.234  409.980   0.0000   0.0000  120.234  409.980  ?   ?    53.249   23.755 0.000000 23.75498 
1 1 1   12    9    2 o   51.657   20.378  227.301  247.516  200.065  308.082  276.888  415.694   52.241   21.915   58.041   24.940 -5.800171 33.20105 
1 1 1   12    9    3 o  127.971   15.662  1517.58  313.012  1793.35  463.338  1286.07  424.534  129.213   23.340  106.040   25.429 23.17328 34.51644 
1 1 1   12    9    4 o   79.587   18.901  647.233  236.360  1023.49  389.875  428.583  297.204   91.898   25.631   61.804   22.818 30.09373 34.31654 
1 1 1   12    9    5 o   93.578   13.770  808.897  199.382  1296.64  402.245  650.028  229.569  104.599   24.534   79.422   18.471 25.17671 30.70980 
1 1 1   12    9    6 o   62.513   22.590  473.376  288.994  473.376  288.994   0.0000   0.0000   62.513   22.590  ?   ?  0.000000 22.58960 
1 1 1   12    9    7 o   30.825   13.886 -16.9131  143.879 -87.4726  264.964   12.592  171.341   37.189   17.480   34.506   15.378 2.683060 23.28184 
1 1 1   12    9    8 o   31.139   13.693   20.262  131.500   88.448  222.465 -16.3564  163.030   39.916   17.670   31.953   14.548 7.963327 22.88791 
1 1 1   12    9    9 o   44.467   16.235  215.917  149.834   0.0000   0.0000  215.917  149.834  ?   ?    44.467   16.235 0.000000 16.23531 
1 1 1   12   10    0 o   68.359   20.939  496.734  249.816  437.607  335.041  570.767  374.897   62.916   24.011   69.058   25.602 -6.142384 35.09933 
1 1 1   12   10    1 f   43.619   18.423  111.438  220.100 -50.3780  324.905  248.679  299.218   43.260   20.003   52.910   21.847 -9.650169 29.62113 
1 1 1   12   10    2 o   65.153   17.977  432.928  192.905  737.094  347.437  297.374  231.940   77.364   24.837   54.050   20.118 23.31424 31.96231 
1 1 1   12   10    3 o   40.432   15.804  129.165  147.680  318.673  303.117   70.181  169.107   54.961   22.255   37.915   16.088 17.04581 27.46086 
1 1 1   12   10    4 o  100.968   11.662  910.929  184.353  2937.97  689.905  755.060  191.309  144.060   30.948   90.029   13.759 54.03085 33.86851 
1 1 1   12   10    5 o   42.598   19.581   23.819  304.847   23.819  304.847   0.0000   0.0000   42.598   19.581  ?   ?  0.000000 19.58079 
1 1 1   12   10    6 o   52.787   15.898  289.140  144.871  442.078  288.948  237.786  167.437   58.269   22.283   47.705   17.201 10.56429 28.15022 
1 1 1   12   10    7 o   31.117   13.167   50.024  112.765   45.793  177.896   52.866  145.799   35.272   15.698   33.663   14.617 1.609432 21.44983 
1 1 1   12   11    0 o   58.131   11.728  306.402  104.997  545.369  151.745   86.904  145.432   77.258   12.760   37.308   15.298 39.95019 19.92064 
1 1 1   12   11    1 o   31.022   13.464   17.283  123.577  294.854  302.938 -38.1270  135.350   53.358   22.002   29.265   13.297 24.09367 25.70836 
1 1 1   12   11    2 o   36.084   14.384   92.412  124.520  281.522  305.529   54.744  136.358   52.256   21.867   34.319   14.498 17.93650 26.23635 
1 1 1   12   11    3 f   61.187   23.294  485.082  314.857  485.082  314.857   0.0000   0.0000   61.187   23.294  ?   ?  0.000000 23.29389 
1 1 1   12   11    4 o   35.641   14.238   95.775  122.249  240.793  272.612   59.272  136.773   48.355   20.467   34.065   14.462 14.28966 25.06122 
1 1 1   12   11    5 o   36.945   14.236  121.106  118.507  187.058  202.476   86.741  146.156   43.448   17.958   35.758   15.052 7.690151 23.43241 
1 1 1   12   11    6 o   29.771   13.360   3.8355  131.757   0.0000   0.0000   3.8355  131.757  ?   ?    29.771   13.360 0.000000 13.36032 
1 1 1   12   12    1 o   52.597   20.945  331.030  263.792  331.030  263.792   0.0000   0.0000   52.597   20.945  ?   ?  0.000000 20.94518 
1 1 1   12   12    2 o   36.861   14.153  118.976  116.845   33.347  213.487  155.597  139.612   37.032   16.777   40.474   15.487 -3.442425 22.83204 
1 1 1   12   12    3 o   32.712   13.209   78.311  106.463  179.579  171.581   14.917  135.755   42.241   16.870   30.811   13.713 11.42994 21.74009 
1 1 1   12   13    0 o   40.820   11.325  159.337   76.328  196.715   92.357   78.798  135.570   44.682   12.479   34.380   14.486 10.30183 19.12023 
1 1 1   13  -13    0 o   28.960   9.8638   81.383   54.559  191.367  113.365   48.230   62.241   39.541   14.165   25.154   10.120 14.38707 17.40869 
1 1 1   13  -13    1 o   26.274   9.8242   61.458   55.437  182.099  103.172   12.489   65.732   39.264   13.558   22.209   9.7260 17.05501 16.68567 
1 1 1   13  -13    2 o   56.776   8.5747  301.440   75.233  584.993  153.716  212.123   86.272   71.688   13.945   44.257   11.944 27.43124 18.36119 
1 1 1   13  -13    3 o   22.950   9.9276   21.511   66.741   18.364   79.964   28.737  121.169   24.037   10.619   27.758   12.601 -3.720432 16.47866 
1 1 1   13  -13    4 o   27.221   10.260   69.409   60.705   62.970   79.465   78.433   94.070   27.379   11.277   29.298   12.186 -1.918774 16.60303 
1 1 1   13  -13    5 f   41.500   9.3521  170.760   60.422  294.041  100.554  101.091   75.591   51.114   12.449   30.873   11.486 20.24060 16.93849 
1 1 1   13  -13    6 o   25.768   10.608   54.316   70.265   0.0000   0.0000   54.316   70.265  ?   ?    25.768   10.608 0.000000 10.60751 
1 1 1   13  -12    0 o   23.461   9.8215   25.140   61.673   0.0000   0.0000   25.140   61.673  ?   ?    23.461   9.8215 0.000000 9.821507 
1 1 1   13  -12    1 o   34.817   9.9897  115.705   58.370  194.537   97.081   71.071   73.049   42.971   13.031   29.156   11.191 13.81542 17.17688 
1 1 1   13  -12    2 o   48.549   11.805  236.743   90.531  250.549   99.047  166.653  223.169   49.291   12.562   39.754   17.643 9.537266 21.65782 
1 1 1   13  -12    3 o   34.397   10.231  114.140   60.269  112.349   82.692  116.169   88.025   33.845   12.101   34.295   12.456 -0.4498825 17.36590 
1 1 1   13  -12    4 o   30.704   9.9925   89.148   56.110  104.788   76.943   71.384   82.000   32.809   11.679   29.459   11.695 3.350168 16.52743 
1 1 1   13  -12    5 o   37.670   17.296  139.501  236.935   0.0000   0.0000  139.501  236.935  ?   ?    37.670   17.296 0.000000 17.29589 
1 1 1   13  -12    6 o   49.881   8.5610  230.793   65.660  157.792   78.717  397.742  119.041   38.633   11.738   61.213   12.612 -22.57999 17.22903 
1 1 1   13  -12    7 o   27.507   9.9193   71.467   55.681  108.447   74.873   25.710   83.286   32.177   11.513   24.898   10.925 7.278831 15.87153 
1 1 1   13  -12    8 o   21.422   9.4347   10.929   62.640   22.860   77.568 -11.4381  106.205   23.876   10.508   24.373   11.328 -0.4972019 15.45075 
1 1 1   13  -11    0 o   52.952   7.6873  244.585   63.029  269.897   99.303  227.509   81.564   52.591   12.091   49.154   10.706 3.436813 16.14989 
1 1 1   13  -11    1 o   24.633   10.495   19.796   72.481   6.9051   75.957  151.045  242.372   24.041   10.494   41.427   18.386 -17.38594 21.16961 
1 1 1   13  -11    2 o   42.686   9.4377  167.443   62.550  145.435   86.322  191.773   90.762   38.437   12.384   43.859   12.414 -5.421803 17.53518 
1 1 1   13  -11    3 o   91.010   7.7251  718.366  111.081  912.934  192.175  620.743  136.125   96.399   12.816   81.672   10.708 14.72774 16.70045 
1 1 1   13  -11    4 o   68.564   11.209  446.905  118.344   0.0000   0.0000  446.905  118.344  ?   ?    68.564   11.209 0.000000 11.20876 
1 1 1   13  -11    5 o   64.917   7.6738  368.854   77.921  389.643  109.379  347.432  111.033   63.819   11.151   59.265   12.154 4.554150 16.49436 
1 1 1   13  -11    6 o   53.872   8.4151  261.054   69.944  243.151   90.211  288.035  110.748   49.481   11.627   52.429   13.240 -2.948299 17.62095 
1 1 1   13  -11    7 o   17.929   8.2039 -22.7809   52.684 -31.2576   65.214  -6.8551   89.388   19.477   8.9903   24.206   10.921 -4.729454 14.14551 
1 1 1   13  -11    8 f   57.151   8.7215  301.061   76.984  351.272  108.409  249.982  109.341   58.467   12.026   47.115   13.717 11.35239 18.24281 
1 1 1   13  -11    9 o   38.648   10.833  155.100   69.464  175.839   88.396  121.616  112.319   39.589   12.509   33.484   13.551 6.105354 18.44168 
1 1 1   13  -11   10 o   46.796   9.6406  217.892   69.563  371.840  120.359  140.672   85.243   56.169   13.583   35.020   12.311 21.14906 18.33177 
1 1 1   13  -10    0 o   42.130   10.752  163.901   72.489  151.045   74.806  361.841  293.524   40.276   11.225   53.671   21.839 -13.39486 24.55452 
1 1 1   13  -10    1 o   36.252   9.2908  118.245   53.968  131.778   73.175  102.105   79.915   37.710   11.286   34.060   11.923 3.650066 16.41706 
1 1 1   13  -10    2 o   76.952   6.9863  499.916   84.816  530.120  123.432  472.896  116.744   76.875   10.328   72.510   10.391 4.364944 14.65050 
1 1 1   13  -10    3 o   49.045   12.456  232.095   97.625   0.0000   0.0000  232.095   97.625  ?   ?    49.045   12.456 0.000000 12.45596 
1 1 1   13  -10    4 o   76.950   7.0734  503.071   85.844  520.852  123.253  486.319  119.633   75.679   10.493   73.026   10.579 2.652115 14.90023 
1 1 1   13  -10    5 o   31.045   10.136   86.673   57.717  121.860   77.043   41.667   87.132   35.915   11.710   28.149   11.720 7.765997 16.56723 
1 1 1   13  -10    6 o   51.381   11.329  252.874   90.352  276.644   95.390   45.500  281.751   53.688   11.487   38.923   18.209 14.76471 21.52918 
1 1 1   13  -10    7 o   37.255   10.148  131.289   61.932  174.376   83.540   78.714   92.281   41.898   11.928   31.338   12.417 10.56010 17.21788 
1 1 1   13  -10    8 f   66.437   7.9153  389.508   82.226  445.573  117.591  335.866  115.021   68.051   11.225   57.298   12.897 10.75320 17.09763 
1 1 1   13  -10    9 o   46.843   14.747  251.768  122.960   0.0000   0.0000  251.768  122.960  ?   ?    46.843   14.747 0.000000 14.74739 
1 1 1   13  -10   10 o   52.413   9.6319  262.989   77.555  237.623   96.297  309.812  130.834   46.817   12.612   50.433   15.090 -3.615658 19.66700 
1 1 1   13  -10   11 f   52.427   10.804  282.597   87.342  361.271  119.618  192.749  127.830   55.726   13.582   38.270   14.774 17.45572 20.06816 
1 1 1   13   -9    0 o  111.019   10.963  1092.59  191.587  1092.59  191.587   0.0000   0.0000  111.019   10.963  ?   ?  0.000000 10.96252 
1 1 1   13   -9    1 o   39.707   8.7555  138.708   53.961  175.677   74.285   97.409   78.515   43.987   10.692   33.817   11.819 10.16985 15.93763 
1 1 1   13   -9    2 o   69.400   9.8383  423.000  105.855   0.0000   0.0000  423.000  105.855  ?   ?    69.400   9.8383 0.000000 9.838274 
1 1 1   13   -9    3 f   51.581   11.691  245.848   93.968   0.0000   0.0000  245.848   93.968  ?   ?    51.581   11.691 0.000000 11.69149 
1 1 1   13   -9    4 o   85.422   7.3119  614.935   98.664  787.253  168.413  524.885  121.745   93.209   11.577   77.006   10.160 16.20309 15.40324 
1 1 1   13   -9    5 o   79.139   7.2537  529.298   90.543  642.143  144.703  456.690  116.073   84.321   11.023   71.336   10.517 12.98570 15.23510 
1 1 1   13   -9    6 o   41.679   9.4836  157.030   61.627  195.675   83.262  110.209   91.648   45.568   11.465   35.225   12.722 10.34292 17.12634 
1 1 1   13   -9    7 o   80.435   10.577  591.334  132.404  591.334  132.404   0.0000   0.0000   80.435   10.577  ?   ?  0.000000 10.57668 
1 1 1   13   -9    8 o   93.939   7.9382  766.600  117.828  942.200  193.549  663.198  148.522   98.486   12.611   83.872   11.397 14.61399 16.99791 
1 1 1   13   -9    9 o   28.857   10.431   71.799   61.630   82.920   77.329   52.435  102.037   30.923   11.595   29.807   12.564 1.115196 17.09666 
1 1 1   13   -9   10 o   93.348   8.3639  776.360  123.211  984.473  202.920  654.825  155.070   97.914   13.340   80.946   12.406 16.96801 18.21741 
1 1 1   13   -9   11 o   27.215   10.604   61.276   66.322   84.302   82.300   18.625  112.012   30.368   11.818   27.415   12.310 2.952991 17.06434 
1 1 1   13   -9   12 o   31.485   11.515  103.246   75.412  108.772   94.666   93.651  124.754   32.053   12.616   31.494   13.598 0.5596657 18.54910 
1 1 1   13   -8    0 o   25.023   8.4052   50.581   39.610   65.596   49.419   23.604   66.242   28.140   9.3886   24.840   10.270 3.300200 13.91450 
1 1 1   13   -8    1 o   49.466   9.0208  213.388   68.551  204.455   70.588  361.515  287.448   48.175   9.5240   56.404   22.048 -8.229782 24.01694 
1 1 1   13   -8    2 o   90.074   6.6444  673.917   94.787  670.271  134.702  677.494  133.406   87.851   9.7790   88.447   9.6111 -0.5962753 13.71139 
1 1 1   13   -8    3 o   34.295   9.2084  103.920   51.433  132.428   69.572   69.560   76.378   38.285   10.880   30.624   11.516 7.660788 15.84259 
1 1 1   13   -8    4 o   52.772   11.857  256.239   97.372   0.0000   0.0000  256.239   97.372  ?   ?    52.772   11.857 0.000000 11.85724 
1 1 1   13   -8    5 o   41.822   9.1317  154.583   59.207  150.963   78.579  159.337   90.053   40.527   11.579   41.382   12.551 -0.8553123 17.07596 
1 1 1   13   -8    6 o   83.551   7.4239  588.622   97.904  728.559  159.549  504.105  123.993   89.947   11.375   75.202   10.634 14.74450 15.57141 
1 1 1   13   -8    7 o   44.666   9.2984  177.880   64.091  204.861   85.265  142.834   97.175   46.869   11.494   39.101   13.165 7.767498 17.47608 
1 1 1   13   -8    8 o   59.865   8.3298  312.515   77.383  410.780  114.935  231.038  104.658   66.655   11.208   48.343   13.201 18.31174 17.31756 
1 1 1   13   -8    9 o   71.125   8.1226  441.328   90.495  584.505  140.530  339.891  118.285   78.812   11.519   58.544   13.005 20.26823 17.37339 
1 1 1   13   -8   10 o   48.836   14.297  254.776  118.480   0.0000   0.0000  254.776  118.480  ?   ?    48.836   14.297 0.000000 14.29665 
1 1 1   13   -8   11 o   52.655   10.073  261.204   81.519  346.638  111.821  164.296  119.093   58.702   12.335   39.120   14.444 19.58109 18.99428 
1 1 1   13   -8   12 o   43.297   11.315  192.104   79.013  250.386  104.687  114.950  120.448   47.540   13.289   33.943   13.921 13.59688 19.24551 
1 1 1   13   -8   13 o   77.077   13.486  667.344  159.762  667.344  159.762   0.0000   0.0000   77.077   13.486  ?   ?  0.000000 13.48648 
1 1 1   13   -7    0 o   74.231   6.1492  455.104   72.151  440.208   95.481  474.933  110.160   71.905   8.4889   74.128   9.5382 -2.223381 12.76864 
1 1 1   13   -7    1 o   35.941   7.6915  111.461   42.761  127.144   55.349   88.242   67.348   37.978   9.2280   32.363   10.959 5.614136 14.32711 
1 1 1   13   -7    2 o   19.438   7.9153   14.622   38.597   33.883   47.971 -20.7386   64.996   23.481   9.0545   20.947   9.3932 2.534632 13.04671 
1 1 1   13   -7    3 o   94.328   7.2640  743.240  108.449  1076.33  217.208  632.631  125.166  108.874   12.749   85.758   9.2996 23.11617 15.78060 
1 1 1   13   -7    4 o   20.891   9.4797 -29.7862   68.495   0.0000   0.0000 -29.7862   68.495  ?   ?    20.891   9.4797 0.000000 9.479720 
1 1 1   13   -7    5 o   26.783   9.5303   55.543   51.234   76.628   69.366   30.233   75.998   30.943   11.081   26.709   11.018 4.234560 15.62610 
1 1 1   13   -7    6 o  144.187   8.9907  1775.78  205.740  2881.88  547.860  1594.18  221.987  160.488   21.980  135.117   10.380 25.37086 24.30745 
1 1 1   13   -7    7 o   66.532   7.5641  374.678   78.844  502.398  127.738  296.073  100.210   74.946   11.014   57.007   11.419 17.93869 15.86529 
1 1 1   13   -7    8 o   42.232   9.7390  160.342   64.262  171.531   83.381  143.972  100.852   42.830   11.819   39.388   13.411 3.442513 17.87586 
1 1 1   13   -7    9 o   39.148   10.100  140.768   63.489  157.223   81.752  115.763  100.776   40.659   11.868   36.043   13.291 4.616119 17.81873 
1 1 1   13   -7   10 o   30.306   12.633   53.849  101.421   0.0000   0.0000   53.849  101.421  ?   ?    30.306   12.633 0.000000 12.63295 
1 1 1   13   -7   11 o   33.881   11.014  108.510   68.175   88.529   86.615  141.045  110.527   32.023   12.211   37.660   13.913 -5.636940 18.51181 
1 1 1   13   -7   12 o   29.148   11.026   72.654   70.270   47.768   88.191  115.925  116.294   28.031   11.741   34.912   13.906 -6.880640 18.19912 
1 1 1   13   -7   13 o   20.992   9.6602 -23.1472   74.484 -10.2106   92.741 -46.6547  125.015   23.854   10.904   25.173   11.886 -1.318655 16.12946 
1 1 1   13   -6    0 o   25.067   9.6807   38.606   54.900   0.0000   0.0000   38.606   54.900  ?   ?    25.067   9.6807 0.000000 9.680656 
1 1 1   13   -6    1 o   41.406   7.0352  145.109   44.800  179.823   60.100  101.699   67.207   45.645   8.5696   34.255   10.916 11.39005 13.87785 
1 1 1   13   -6    2 o   58.647   8.7860  295.017   79.657  295.017   79.657   0.0000   0.0000   58.647   8.7860  ?   ?  0.000000 8.786015 
1 1 1   13   -6    3 o  141.638   8.6870  1695.93  195.305  2429.07  448.387  1524.27  216.968  155.469   18.441  132.716   10.331 22.75278 21.13803 
1 1 1   13   -6    4 o   21.878   8.6848   24.503   45.223   78.929   60.266 -45.6386   68.416   30.767   10.367   19.902   9.1943 10.86462 13.85714 
1 1 1   13   -6    5 o   72.674   7.3097  442.659   83.581  670.515  153.732  347.045   99.586   86.886   11.365   62.784   10.302 24.10183 15.33962 
1 1 1   13   -6    6 o   64.229   7.7507  348.976   77.799  521.421  132.128  257.459   96.254   76.588   11.143   53.157   11.672 23.43121 16.13694 
1 1 1   13   -6    7 f   58.613   8.1416  293.271   74.059  441.590  120.062  202.179   94.091   70.389   11.058   46.641   12.425 23.74801 16.63313 
1 1 1   13   -6    8 o  108.142   11.395  1043.82  193.588  1043.82  193.588   0.0000   0.0000  108.142   11.395  ?   ?  0.000000 11.39469 
1 1 1   13   -6    9 o   31.457   10.314   86.098   59.736   90.887   77.310   79.002   94.102   32.829   11.704   32.628   12.654 0.2009239 17.23668 
1 1 1   13   -6   10 o   36.626   13.573  120.966  105.346   0.0000   0.0000  120.966  105.346  ?   ?    36.626   13.573 0.000000 13.57275 
1 1 1   13   -6   11 o   88.396   8.4064  683.412  117.097  954.394  207.000  555.890  142.001   98.203   13.579   76.289   12.072 21.91381 18.16879 
1 1 1   13   -6   12 o   53.961   10.543  274.768   87.488  381.758  124.401  170.068  123.063   61.384   13.104   40.128   14.704 21.25647 19.69613 
1 1 1   13   -6   13 o   72.680   9.3661  490.089  106.051  635.639  163.238  383.790  139.501   77.159   13.769   57.845   14.995 19.31357 20.35795 
1 1 1   13   -6   14 o   27.218   11.314   55.545   81.013  105.926  115.157   6.1775  113.992   32.523   13.501   26.428   12.084 6.094372 18.11891 
1 1 1   13   -5    0 o   61.649   6.1165  313.510   59.351  320.868   78.402  303.634   90.832   61.597   8.1824   59.099   9.9921 2.498566 12.91486 
1 1 1   13   -5    1 o   85.497   6.6027  603.417   89.342  700.431  140.422  537.436  115.805   90.325   9.9095   79.336   9.3296 10.98855 13.61030 
1 1 1   13   -5    2 o   73.618   8.8591  460.938  101.937  460.938  101.937   0.0000   0.0000   73.618   8.8591  ?   ?  0.000000 8.859118 
1 1 1   13   -5    3 o   79.857   6.9255  529.255   87.340  741.728  158.177  436.062  104.757   92.128   10.981   71.238   9.4529 20.88976 14.48907 
1 1 1   13   -5    4 o   60.517   7.1425  306.498   67.614  386.310  102.695  245.427   89.832   66.678   9.9615   52.377   11.098 14.30095 14.91286 
1 1 1   13   -5    5 o   57.857   7.5716  282.470   68.197  368.181  105.424  220.795   89.428   64.647   10.591   49.338   11.565 15.30941 15.68180 
1 1 1   13   -5    6 o   40.744   9.4367  146.408   60.121  180.961   85.128  112.023   84.921   44.507   11.800   36.044   12.306 8.463203 17.04921 
1 1 1   13   -5    7 o   24.979   9.7610   36.958   56.327  125.762   79.575 -52.2234   79.744   37.525   11.869   21.410   9.9033 16.11539 15.45823 
1 1 1   13   -5    8 f   59.283   11.411  317.047  103.980  317.047  103.980   0.0000   0.0000   59.283   11.411  ?   ?  0.000000 11.41069 
1 1 1   13   -5    9 o   90.443   7.8742  691.591  112.458  885.294  190.855  588.570  139.186   98.531   12.420   81.241   11.026 17.28970 16.60815 
1 1 1   13   -5   10 o   58.869   9.0464  304.217   82.225  350.378  115.225  256.321  117.371   61.096   12.251   50.881   14.015 10.21445 18.61475 
1 1 1   13   -5   11 o  119.017   8.9999  1242.19  169.588  1949.44  383.844  1070.65  189.039  131.447   18.847  107.927   11.142 23.52056 21.89402 
1 1 1   13   -5   12 o   23.102   10.168   0.4278   72.663   28.445   93.663 -41.9234  115.158   27.586   11.846   25.763   11.911 1.823370 16.79870 
1 1 1   13   -5   13 o  114.385   9.3200  1190.11  168.561  1701.49  338.167  1021.05  194.438  118.085   18.567  101.597   12.245 16.48822 22.24159 
1 1 1   13   -5   14 o   25.167   10.957   25.556   82.360   57.890  114.069  -9.6578  119.039   29.625   12.897   26.332   12.152 3.292940 17.72001 
1 1 1   13   -4    0 o  163.156   9.7746  2256.61  253.199  2678.64  457.060  2069.75  304.131  167.744   17.333  153.348   12.544 14.39560 21.39571 
1 1 1   13   -4    1 o  127.403   8.2177  1354.84  166.102  1512.07  264.090  1251.93  213.652  130.585   12.845  120.125   11.283 10.46042 17.09711 
1 1 1   13   -4    2 o   73.890   9.0138  463.946  104.031  463.946  104.031   0.0000   0.0000   73.890   9.0138  ?   ?  0.000000 9.013790 
1 1 1   13   -4    3 o  121.093   8.1781  1226.25  157.032  1842.13  352.624  1073.90  175.382  139.946   16.090  112.080   9.9127 27.86520 18.89854 
1 1 1   13   -4    4 o   22.766   9.0948   25.173   49.886   55.061   63.283 -23.8842   81.077   28.057   10.495   23.455   10.506 4.601709 14.85044 
1 1 1   13   -4    5 o   55.346   8.5192  261.764   72.794  446.387  119.304  152.264   91.879   71.312   10.829   41.052   12.719 30.26049 16.70501 
1 1 1   13   -4    6 o   60.453   8.6166  312.352   80.733  587.676  145.712  190.391   96.980   81.385   11.549   45.418   12.824 35.96718 17.25807 
1 1 1   13   -4    7 o   66.624   8.2988  377.021   86.276  602.959  148.168  261.117  106.123   82.329   11.605   53.172   12.689 29.15697 17.19607 
1 1 1   13   -4    8 o   73.065   10.871  471.263  122.837  471.263  122.837   0.0000   0.0000   73.065   10.871  ?   ?  0.000000 10.87147 
1 1 1   13   -4    9 f  126.681   8.8961  1367.02  178.614  2486.79  491.512  1196.65  191.721  151.893   20.837  117.171   10.365 34.72189 23.27257 
1 1 1   13   -4   10 o   70.417   13.705  472.563  148.387   0.0000   0.0000  472.563  148.387  ?   ?    70.417   13.705 0.000000 13.70469 
1 1 1   13   -4   11 o   21.908   9.7507 -11.4863   68.644   10.080   86.859 -47.3620  112.027   25.960   11.277   25.606   11.807 0.3539505 16.32729 
1 1 1   13   -4   12 o   79.760   9.2452  565.999  115.435  763.271  183.079  435.818  148.723   88.073   13.460   64.938   14.701 23.13464 19.93189 
1 1 1   13   -4   13 o   78.928   9.8261  570.771  121.025  860.093  205.563  417.283  149.724   90.417   14.763   61.722   15.288 28.69459 21.25267 
1 1 1   13   -4   14 o   66.065   10.314  420.641  105.133  550.768  164.323  330.461  136.795   68.925   15.342   52.329   15.374 16.59579 21.71951 
1 1 1   13   -3    0 o   83.257   7.4414  574.949   97.778  592.228  119.832  540.525  169.137   83.720   9.1214   76.950   14.307 6.769379 16.96735 
1 1 1   13   -3    1 o   76.860   7.3887  490.531   89.464  510.202  109.530  451.102  155.069   77.674   9.0080   70.060   14.359 7.613945 16.95076 
1 1 1   13   -3    2 o   82.205   9.3903  574.100  120.915  574.100  120.915   0.0000   0.0000   82.205   9.3903  ?   ?  0.000000 9.390300 
1 1 1   13   -3    3 o   44.690   9.7202  174.501   67.314  230.713   82.148   59.621  117.438   51.274   10.400   33.829   13.795 17.44535 17.27602 
1 1 1   13   -3    4 o   62.263   8.5176  328.846   82.371  439.964  113.928  207.138  119.234   71.255   10.325   47.252   14.465 24.00230 17.77185 
1 1 1   13   -3    5 o   65.636   8.2746  364.227   84.702  453.134  117.282  267.295  122.461   72.161   10.497   53.407   14.150 18.75415 17.61842 
1 1 1   13   -3    6 o  115.021   8.2644  1110.69  150.610  1203.15  223.723  1034.06  203.675  116.401   12.233  108.035   12.024 8.366646 17.15264 
1 1 1   13   -3    7 o   29.673   10.613   68.405   63.610   50.459   75.866  110.885  116.724   28.793   11.306   37.602   14.214 -8.809088 18.16252 
1 1 1   13   -3    8 o  123.089   12.223  1349.48  236.797  1349.48  236.797   0.0000   0.0000  123.089   12.223  ?   ?  0.000000 12.22281 
1 1 1   13   -3    9 o   53.309   9.9798  250.202   81.739  296.073  104.745  178.766  130.714   57.076   11.892   43.955   15.256 13.12191 19.34298 
1 1 1   13   -3   10 o   47.832   16.059  226.973  144.586   0.0000   0.0000  226.973  144.586  ?   ?    47.832   16.059 0.000000 16.05861 
1 1 1   13   -3   11 o   48.408   11.494  219.250   87.421  250.467  110.011  165.759  144.005   50.573   13.417   41.747   15.787 8.826065 20.71802 
1 1 1   13   -3   12 o   61.052   11.465  349.822  107.540  528.981  154.025  179.416  150.215   73.191   13.697   42.125   16.077 31.06652 21.12062 
1 1 1   13   -3   13 o   55.496   11.835  299.362  101.565  342.980  132.075  236.241  158.880   56.892   14.509   45.306   16.691 11.58558 22.11612 
1 1 1   13   -3   14 o   24.691   10.933   10.116   85.222 -36.4035  113.612   69.970  128.870   25.034   11.662   31.700   13.754 -6.666735 18.03237 
1 1 1   13   -2    0 o   62.443   7.6994  325.659   75.061  327.859   83.502  316.397  171.323   62.305   8.6345   57.398   17.289 4.907261 19.32552 
1 1 1   13   -2    1 o   68.715   7.4631  392.658   80.482  347.370   86.426  688.318  220.825   64.126   8.6722   85.297   16.829 -21.17061 18.93191 
1 1 1   13   -2    2 o  120.184   11.282  1246.24  213.738  1246.24  213.738   0.0000   0.0000  120.184   11.282  ?   ?  0.000000 11.28191 
1 1 1   13   -2    3 o  122.365   8.8376  1256.18  171.327  1356.80  242.568  1156.00  242.020  124.322   12.398  113.634   13.625 10.68774 18.42112 
1 1 1   13   -2    4 o  144.872   9.5077  1775.12  218.480  1920.98  327.701  1658.40  293.137  145.701   14.285  135.952   13.705 9.749298 19.79601 
1 1 1   13   -2    5 o   90.136   8.4989  683.437  120.745  855.215  179.203  540.606  163.408   98.834   11.588   76.904   13.830 21.93033 18.04280 
1 1 1   13   -2    6 o   76.325   8.2865  491.036   99.259  514.755  123.923  448.581  165.792   77.060   10.343   68.580   15.519 8.479675 18.64980 
1 1 1   13   -2    7 o   45.651   10.550  185.311   75.279  188.359   87.017  176.246  150.082   45.573   11.858   44.533   16.250 1.039852 20.11655 
1 1 1   13   -2    8 o   33.025   11.328   90.571   71.973   78.815   80.546  137.143  160.312   32.209   11.882   41.910   16.442 -9.700531 20.28567 
1 1 1   13   -2    9 o   65.320   9.4147  368.459   95.256  398.016  115.762  306.479  167.633   66.905   11.247   55.218   17.193 11.68660 20.54444 
1 1 1   13   -2   10 o  103.609   15.062  1026.75  241.621   0.0000   0.0000  1026.75  241.621  ?   ?   103.609   15.062 0.000000 15.06190 
1 1 1   13   -2   11 o   39.217   12.150  143.919   83.833  126.169   97.389  194.700  164.723   37.307   13.154   44.432   16.864 -7.124889 21.38787 
1 1 1   13   -2   12 o   28.819   11.805   48.075   86.484   25.437  101.851  106.577  163.733   28.565   12.310   37.863   15.935 -9.297407 20.13620 
1 1 1   13   -2   13 o   52.319   14.535  290.383  125.632  290.383  125.632   0.0000   0.0000   52.319   14.535  ?   ?  0.000000 14.53452 
1 1 1   13   -2   14 o   34.611   12.533  120.925   89.018  166.978  118.965   62.336  134.183   38.772   14.412   31.687   13.886 7.085617 20.01331 
1 1 1   13   -1    0 o  117.999   8.2961  1157.17  155.148  1127.55  191.046  1214.54  265.885  115.079   10.525  116.168   14.677 -1.088318 18.06071 
1 1 1   13   -1    1 o   48.013   8.9194  197.317   65.792  188.846   70.724  251.768  179.311   46.650   9.8159   52.043   17.879 -5.393856 20.39656 
1 1 1   13   -1    2 o  103.044   8.1273  883.409  132.494  838.956  154.590  1006.42  257.163   99.434   9.8780  104.343   15.959 -4.909744 18.76868 
1 1 1   13   -1    3 o   77.631   8.4562  505.921  103.014  505.650  118.000  506.788  211.213   76.950   9.8394   71.606   18.395 5.344414 20.86141 
1 1 1   13   -1    4 o   68.986   17.719  467.523  196.000   0.0000   0.0000  467.523  196.000  ?   ?    68.986   17.719 0.000000 17.71932 
1 1 1   13   -1    5 o   98.395   8.1625  809.377  126.948  753.597  146.539  977.156  254.147   93.899   9.9352  101.935   16.171 -8.036247 18.97933 
1 1 1   13   -1    6 o  102.093   8.4446  875.366  136.277  839.769  162.175  960.898  251.385   98.680   10.463  100.759   16.190 -2.078964 19.27688 
1 1 1   13   -1    7 f  131.312   9.2674  1461.10  192.855  1416.96  238.448  1544.59  327.932  126.919   11.918  127.384   16.530 -0.4643402 20.37837 
1 1 1   13   -1    8 o   72.237   9.2452  446.385  104.079  461.995  123.041  407.121  195.141   72.551   10.976   63.204   18.304 9.346825 21.34214 
1 1 1   13   -1    9 o   95.725   8.7716  776.796  132.439  760.426  159.804  812.698  236.663   93.205   10.959   91.252   16.882 1.952690 20.12679 
1 1 1   13   -1   10 o   81.914   9.3757  579.498  120.292  574.913  143.295  590.440  221.366   80.070   11.554   74.804   18.625 5.265862 21.91789 
1 1 1   13   -1   11 o   68.398   10.788  422.241  113.793  470.450  139.807  327.616  195.871   70.604   12.890   54.035   18.680 16.56838 22.69513 
1 1 1   13   -1   12 o   42.000   13.064  172.558   96.811  195.838  113.106  108.772  187.223   44.106   14.172   39.067   16.761 5.038628 21.94970 
1 1 1   13   -1   13 o  132.652   15.177  1835.62  315.337  1835.62  315.337   0.0000   0.0000  132.652   15.177  ?   ?  0.000000 15.17684 
1 1 1   13   -1   14 o   84.180   10.402  673.213  136.695  1299.89  295.805  503.048  154.141  100.603   19.134   67.406   14.747 33.19652 24.15713 
1 1 1   13    0    0 o   87.783   7.7834  638.906  107.850  609.788  123.041  735.469  224.065   85.104   9.2113   88.958   16.396 -3.854294 18.80586 
1 1 1   13    0    1 o   65.080   9.3835  360.052   94.590  360.052   94.590   0.0000   0.0000   65.080   9.3835  ?   ?  0.000000 9.383462 
1 1 1   13    0    2 o   92.657   8.0869  714.465  118.319  669.377  134.084  873.100  251.504   88.913   9.6073   96.338   16.988 -7.424614 19.51672 
1 1 1   13    0    3 o   31.071   10.544   77.977   62.340   78.587   65.940   72.848  191.276   31.392   10.839   40.611   17.164 -9.219044 20.30009 
1 1 1   13    0    4 o   78.491   8.2049  515.928  101.202  481.424  112.882  657.264  228.463   75.124   9.6432   82.148   17.939 -7.024040 20.36647 
1 1 1   13    0    5 o   35.621   10.777  110.249   66.462   97.634   70.616  208.113  196.687   34.046   11.216   48.692   18.441 -14.64544 21.58410 
1 1 1   13    0    6 o  108.125   8.5537  981.593  146.314  913.747  164.977  1231.61  316.697  103.261   10.148  112.096   18.348 -8.834343 20.96704 
1 1 1   13    0    7 o   94.973   10.597  779.937  157.791  779.937  157.791   0.0000   0.0000   94.973   10.597  ?   ?  0.000000 10.59702 
1 1 1   13    0    8 o   28.303   10.874   51.878   69.009   59.548   73.426  -6.1946  202.033   29.591   11.253   37.125   16.611 -7.533882 20.06329 
1 1 1   13    0    9 o   30.573   11.474   67.394   75.757   54.459   81.061  156.654  212.936   29.736   11.683   45.349   18.543 -15.61343 21.91695 
1 1 1   13    0   10 o   45.591   12.475  193.832   93.349  168.848  102.237  319.080  228.908   42.505   13.455   54.219   20.024 -11.71334 24.12465 
1 1 1   13    0   11 o   46.314   12.954  206.506   99.443  201.447  111.850  225.591  217.236   45.297   14.034   47.093   18.920 -1.796726 23.55669 
1 1 1   13    0   12 o   32.294   12.840   76.550   98.993   77.774  112.559   72.368  207.993   33.281   13.531   38.278   17.008 -4.997765 21.73373 
1 1 1   13    0   13 o   74.709   11.034  524.347  127.523  557.028  160.384  468.173  210.273   73.622   14.172   60.047   19.327 13.57459 23.96611 
1 1 1   13    0   14 o   68.904   10.435  452.400  111.090  582.636  173.051  361.109  144.885   71.569   15.600   55.335   15.693 16.23384 22.12719 
1 1 1   13    1    0 o   96.976   10.170  798.228  154.960  798.228  154.960   0.0000   0.0000   96.976   10.170  ?   ?  0.000000 10.16950 
1 1 1   13    1    1 o   87.885   8.8957  647.958  122.981  696.691  148.593  541.989  219.117   90.308   10.513   74.529   18.515 15.77892 21.29148 
1 1 1   13    1    2 o   94.862   8.8625  754.561  132.542  788.960  161.354  683.196  232.407   95.962   10.725   84.350   17.832 11.61232 20.80891 
1 1 1   13    1    3 o  147.394   16.335  2010.41  377.567   0.0000   0.0000  2010.41  377.567  ?   ?   147.394   16.335 0.000000 16.33477 
1 1 1   13    1    4 o   46.436   10.702  190.078   77.638  185.757   84.014  215.348  203.180   45.650   11.534   49.583   18.751 -3.932526 22.01467 
1 1 1   13    1    5 o   58.182   9.9133  292.699   88.699  277.538   96.335  377.124  227.332   56.074   11.163   60.690   20.131 -4.616909 23.01919 
1 1 1   13    1    6 o   76.519   9.0913  497.027  108.788  490.448  120.741  525.404  250.765   75.373   10.314   70.427   20.851 4.946228 23.26198 
1 1 1   13    1    7 o  102.876   8.8720  892.304  144.156  853.589  165.415  1014.55  293.938   99.487   10.587  100.985   18.944 -1.498116 21.70192 
1 1 1   13    1    8 o   68.420   9.6992  402.851  102.885  385.497  113.135  485.814  247.367   66.177   11.112   67.271   20.875 -1.094246 23.64824 
1 1 1   13    1    9 o   84.825   20.793  774.734  279.144   0.0000   0.0000  774.734  279.144  ?   ?    84.825   20.793 0.000000 20.79280 
1 1 1   13    1   10 o   47.162   12.593  208.916   96.509  211.853  105.159  193.236  242.989   47.151   13.368   46.929   19.557 0.2225876 23.68977 
1 1 1   13    1   11 o   85.934   9.8221  651.338  132.209  609.219  150.804  791.237  274.837   81.263   11.995   81.858   20.959 -0.5950394 24.14921 
1 1 1   13    1   12 o   75.038   12.908  541.175  148.922  541.175  148.922   0.0000   0.0000   75.038   12.908  ?   ?  0.000000 12.90801 
1 1 1   13    1   13 f   31.579   12.371   83.111   90.647   98.041  109.066   49.760  163.008   33.721   13.455   33.520   14.964 0.2013817 20.12414 
1 1 1   13    2    0 o  187.080   11.551  2998.73  342.988  2893.26  432.354  3177.79  563.362  179.228   15.270  181.090   19.828 -1.862717 25.02629 
1 1 1   13    2    1 o   64.171   10.241  354.131  101.294  344.281  111.844  399.073  238.904   62.632   11.624   62.914   20.626 -0.2820282 23.67578 
1 1 1   13    2    2 o   59.942   19.836  356.719  220.755   0.0000   0.0000  356.719  220.755  ?   ?    59.942   19.836 0.000000 19.83554 
1 1 1   13    2    3 o  179.148   10.986  2744.25  312.409  2585.16  376.951  3093.24  558.297  170.362   13.996  177.117   20.119 -6.754227 24.50865 
1 1 1   13    2    4 o   38.486   11.910  129.456   80.583  143.566   87.046   44.883  213.111   40.325   12.362   40.643   17.660 -0.3173637 21.55690 
1 1 1   13    2    5 o  119.611   9.2744  1206.80  175.556  1182.02  212.005  1260.87  313.150  116.662   11.545  114.671   17.690 1.990540 21.12400 
1 1 1   13    2    6 o  113.032   11.623  1112.92  206.559  1112.92  206.559   0.0000   0.0000  113.032   11.623  ?   ?  0.000000 11.62280 
1 1 1   13    2    7 o   61.831   10.327  332.272   98.256  292.253  105.410  597.431  271.331   57.146   11.949   74.534   21.583 -17.38772 24.66953 
1 1 1   13    2    8 o  153.434   18.640  2323.39  446.810   0.0000   0.0000  2323.39  446.810  ?   ?   153.434   18.640 0.000000 18.64010 
1 1 1   13    2    9 o   59.932   11.597  323.750  106.848  307.942  117.322  400.618  258.711   57.558   13.077   59.757   21.400 -2.198257 25.07874 
1 1 1   13    2   10 o   98.290   10.109  848.063  156.232  862.531  187.653  815.381  282.036   96.980   12.416   84.301   21.041 12.67975 24.43173 
1 1 1   13    2   11 o   67.245   11.816  419.240  122.107  443.216  141.672  349.971  240.805   67.700   13.592   53.918   20.408 13.78162 24.52034 
1 1 1   13    2   12 o   52.402   13.286  274.374  111.202  262.255  126.998  314.202  230.230   49.933   14.851   50.141   19.693 -0.2078400 24.66527 
1 1 1   13    2   13 o   36.545   12.803  134.286   92.159  184.213  126.754   78.294  134.232   40.930   14.934   33.241   14.225 7.688889 20.62484 
1 1 1   13    3    0 o  144.771   10.920  1787.40  250.304  1834.00  325.705  1720.19  391.192  143.277   14.449  134.005   18.821 9.271774 23.72802 
1 1 1   13    3    1 o   47.127   19.691  133.973  247.224   0.0000   0.0000  133.973  247.224  ?   ?    47.127   19.691 0.000000 19.69090 
1 1 1   13    3    2 o   53.007   12.902  253.606  108.057  230.632  120.192  350.459  246.781   50.150   14.318   59.330   20.937 -9.180702 25.36455 
1 1 1   13    3    3 o   62.382   11.362  341.470  108.887  310.056  120.678  479.067  252.564   58.492   13.243   67.844   21.100 -9.352486 24.91132 
1 1 1   13    3    4 o   88.851   10.121  674.623  140.877  709.536  167.610  590.602  260.015   89.998   11.973   75.283   20.908 14.71575 24.09396 
1 1 1   13    3    5 o   31.130   12.540   50.630   95.697   50.630   95.697   0.0000   0.0000   31.130   12.540  ?   ?  0.000000 12.53972 
1 1 1   13    3    6 o   44.920   12.659  182.194   94.596  171.612  102.676  241.606  243.285   43.650   13.433   52.062   20.302 -8.411652 24.34383 
1 1 1   13    3    7 o   48.008   12.537  209.335   97.043  215.186  105.682  177.872  245.069   48.437   13.282   48.405   19.855 0.3240204E-01 23.88728 
1 1 1   13    3    8 o   56.250   12.357  287.977  107.840  259.654  117.660  436.712  269.631   52.646   13.832   62.649   21.902 -10.00266 25.90376 
1 1 1   13    3    9 o  109.906   9.8987  1048.15  171.665  1003.98  200.239  1170.64  333.446  105.493   12.121  103.188   20.974 2.304764 24.22466 
1 1 1   13    3   10 o   29.514   12.412   36.027   99.225   29.802  109.453   64.743  235.087   30.080   12.858   40.388   18.005 -10.30816 22.12476 
1 1 1   13    3   11 o   79.429   13.568  609.788  165.726  609.788  165.726   0.0000   0.0000   79.429   13.568  ?   ?  0.000000 13.56834 
1 1 1   13    3   12 o   52.881   13.102  283.075  109.946  288.107  138.837  274.612  180.049   50.911   15.613   47.689   17.730 3.222126 23.62420 
1 1 1   13    4    0 o   65.604   23.552  456.223  313.556   0.0000   0.0000  456.223  313.556  ?   ?    65.604   23.552 0.000000 23.55207 
1 1 1   13    4    1 o   75.634   13.835  515.694  160.755  481.587  187.176  611.576  313.833   71.184   16.762   74.826   23.561 -3.642082 28.91538 
1 1 1   13    4    2 o   68.885   14.391  434.548  153.019  531.583  186.603  235.347  267.362   75.283   16.031   52.770   21.064 22.51345 26.47044 
1 1 1   13    4    3 o  100.623   11.268  874.918  177.749  947.078  221.926  745.793  296.870  102.773   13.894   84.167   21.903 18.60619 25.93811 
1 1 1   13    4    4 o   45.244   15.388  182.424  132.780  182.424  132.780   0.0000   0.0000   45.244   15.388  ?   ?  0.000000 15.38802 
1 1 1   13    4    5 o   38.263   13.937  116.740  110.329  156.979  121.853 -66.3198  259.903   42.560   14.732   39.582   18.152 2.977474 23.37820 
1 1 1   13    4    6 o   85.305   10.842  629.785  144.190  640.354  167.046  598.894  285.575   84.819   12.741   74.166   22.318 10.65295 25.69867 
1 1 1   13    4    7 o   50.047   20.316  212.259  253.297   0.0000   0.0000  212.259  253.297  ?   ?    50.047   20.316 0.000000 20.31619 
1 1 1   13    4    8 o   56.271   13.460  297.759  119.183  234.859  132.495  564.426  272.810   49.199   15.279   69.671   21.971 -20.47270 26.76136 
1 1 1   13    4    9 o   47.629   14.498  221.632  120.014  289.245  139.880   33.014  233.632   53.670   15.484   39.418   17.732 14.25199 23.54070 
1 1 1   13    4   10 o   33.183   13.394   74.337  109.435   77.303  123.407   63.418  236.776   34.365   14.092   40.024   17.940 -5.659359 22.81234 
1 1 1   13    4   11 o   56.568   13.524  320.099  120.366  382.489  150.817  210.633  199.769   59.908   15.622   44.430   18.040 15.47775 23.86386 
1 1 1   13    4   12 f   27.937   11.632   45.663   85.841   29.380  118.205   63.832  124.864   29.496   12.977   32.059   13.719 -2.562626 18.88418 
1 1 1   13    5    0 o   61.716   18.598  374.777  198.201  463.296  245.733  209.983  335.286   67.130   20.802   53.804   22.732 13.32666 30.81292 
1 1 1   13    5    1 o   83.380   15.741  644.792  201.668  574.669  243.448  798.146  360.016   75.416   19.936   83.994   25.009 -8.577682 31.98297 
1 1 1   13    5    2 o  123.310   12.783  1335.40  247.765  1582.80  348.324  1082.03  352.498  129.733   17.262  101.861   22.313 27.87164 28.21076 
1 1 1   13    5    3 o   69.216   17.927  467.929  199.494  467.929  199.494   0.0000   0.0000   69.216   17.927  ?   ?  0.000000 17.92691 
1 1 1   13    5    4 o   37.280   15.044   81.297  138.021   84.221  156.761   71.214  291.102   38.854   15.902   46.357   20.380 -7.502579 25.84949 
1 1 1   13    5    5 o   50.592   15.550  239.574  137.635  234.290  155.951  258.190  292.708   50.066   16.677   54.142   21.888 -4.076229 27.51735 
1 1 1   13    5    6 o   86.487   22.520  822.697  313.721   0.0000   0.0000  822.697  313.721  ?   ?    86.487   22.520 0.000000 22.52027 
1 1 1   13    5    7 o   36.053   14.528   84.093  128.489  121.047  150.604 -14.7549  246.312   40.032   15.862   39.261   17.877 0.7716103 23.90022 
1 1 1   13    5    8 o   37.199   14.428  108.548  122.369   98.366  144.488  134.379  230.131   37.683   15.326   43.772   18.676 -6.088795 24.15948 
1 1 1   13    5    9 o   30.396   13.202   21.130  118.984   51.906  141.188 -54.2964  221.029   34.120   14.595   35.205   16.355 -1.084805 21.92025 
1 1 1   13    5   10 o   44.533   14.642  201.527  120.366  199.659  147.383  205.268  208.580   44.039   16.098   44.836   18.345 -0.7965851 24.40710 
1 1 1   13    5   11 o   33.838   12.876  102.807   96.177  115.925  132.867   88.367  139.397   36.198   14.707   34.645   14.648 1.553947 20.75732 
1 1 1   13    6    0 o   43.049   18.142   91.169  212.682  166.897  266.505 -41.6470  352.942   49.458   20.536   46.115   21.150 3.343838 29.47941 
1 1 1   13    6    1 o   84.233   16.963  671.349  220.020  646.045  267.381  724.413  387.201   79.356   20.852   78.549   26.280 0.8072433 33.54762 
1 1 1   13    6    2 f   88.719   15.744  728.319  214.637  716.365  260.490  753.597  378.799   84.752   19.652   80.389   25.947 4.362762 32.54890 
1 1 1   13    6    3 o   87.903   15.086  709.398  203.900  704.089  243.162  721.974  374.236   84.838   18.492   78.434   25.820 6.404106 31.75880 
1 1 1   13    6    4 f   80.338   15.413  601.539  190.316  569.141  224.703  683.766  357.973   75.482   18.748   76.218   25.261 -0.7354431 31.45790 
1 1 1   13    6    5 o   72.617   23.903  617.592  320.726   0.0000   0.0000  617.592  320.726  ?   ?    72.617   23.903 0.000000 23.90289 
1 1 1   13    6    6 o   29.376   13.452 -53.6861  142.033 -20.4536  174.979 -117.8766  243.186   33.933   15.298   35.765   16.790 -1.831745 22.71416 
1 1 1   13    6    7 o   36.315   14.763   87.081  133.971   53.288  175.230  134.623  207.846   37.054   16.058   42.993   18.016 -5.938747 24.13370 
1 1 1   13    6    8 o   75.026   13.682  535.871  157.696  707.422  223.669  366.312  222.368   82.294   17.574   56.461   19.880 25.83257 26.53435 
1 1 1   13    6    9 o   52.868   15.382  291.173  137.533  397.041  183.731  156.247  207.419   59.346   17.911   42.454   17.905 16.89126 25.32553 
1 1 1   13    6   10 o   25.682   11.456  -2.8536   95.322   22.397  130.438 -31.7942  139.644   30.432   13.498   28.583   13.180 1.848423 18.86566 
1 1 1   13    7    0 o  101.837   20.823  1047.07  326.817  1047.07  326.817   0.0000   0.0000  101.837   20.823  ?   ?  0.000000 20.82270 
1 1 1   13    7    1 o   74.551   19.949  564.323  241.870  738.477  310.819  296.968  385.111   82.822   22.805   58.212   24.465 24.61001 33.44601 
1 1 1   13    7    2 o   56.761   19.623  318.791  216.155  255.101  260.859  458.337  386.128   53.294   20.953   64.379   25.434 -11.08572 32.95308 
1 1 1   13    7    3 o   88.771   17.042  759.186  232.528  766.930  295.194  746.525  377.453   84.472   21.772   78.044   25.942 6.427864 33.86779 
1 1 1   13    7    4 o   47.999   17.865  213.641  182.904  165.271  246.416  272.986  272.945   47.071   19.662   53.112   21.254 -6.040565 28.95401 
1 1 1   13    7    5 o   36.164   15.222   64.640  149.443   9.9667  213.180  117.470  209.556   37.937   17.012   42.607   17.984 -4.669544 24.75575 
1 1 1   13    7    6 o   43.552   15.770  176.812  140.949  205.349  217.794  156.247  184.888   47.148   18.944   43.325   17.438 3.823078 25.74746 
1 1 1   13    7    7 o   91.459   12.473  771.439  177.207  1179.58  317.793  587.269  213.477  103.520   19.970   73.972   18.214 29.54836 27.02906 
1 1 1   13    7    8 o   80.576   12.530  613.063  155.801  899.927  263.163  458.255  193.323   89.498   19.021   63.636   18.155 25.86182 26.29474 
1 1 1   13    7    9 f   36.329   13.273  125.128  100.170   66.035  140.209  186.733  143.159   33.626   14.468   42.037   15.774 -8.410599 21.40393 
1 1 1   13    8    0 o   56.928   19.982  326.488  224.545  195.838  283.027  548.411  368.869   50.609   21.101   68.109   25.366 -17.49960 32.99526 
1 1 1   13    8    1 o   55.893   19.472  316.478  213.033  412.324  289.953  204.048  314.036   61.329   22.556   51.454   21.882 9.874744 31.42536 
1 1 1   13    8    2 f   56.550   21.036  337.777  253.521   0.0000   0.0000  337.777  253.521  ?   ?    56.550   21.036 0.000000 21.03581 
1 1 1   13    8    3 o   45.716   16.482  195.099  153.717  306.398  268.445  140.802  187.500   54.175   21.269   43.011   17.472 11.16397 27.52568 
1 1 1   13    8    4 o   67.122   14.715  433.524  153.196  874.726  312.785  294.285  175.715   86.853   22.424   53.409   17.698 33.44426 28.56659 
1 1 1   13    8    5 o   28.558   13.040 -42.0887  132.192 -11.9502  243.641 -54.6622  157.369   38.453   17.612   30.509   14.041 7.943409 22.52408 
1 1 1   13    8    6 o   47.937   16.146  234.890  146.165  319.811  244.982  187.952  182.134   52.754   20.428   44.483   17.502 8.271885 26.90010 
1 1 1   13    8    7 o   57.990   14.611  344.241  135.084  693.277  240.889  184.131  163.151   76.521   19.638   42.785   16.642 33.73655 25.74121 
1 1 1   13    8    8 o   52.725   13.446  282.580  113.429  586.863  199.764  137.794  137.798   71.543   17.622   38.259   15.169 33.28394 23.25124 
1 1 1   13    9    0 o   33.792   14.844   14.015  154.153   0.0000   0.0000   14.015  154.153  ?   ?    33.792   14.844 0.000000 14.84392 
1 1 1   13    9    1 o   37.966   14.595  113.390  124.351  117.064  264.586  112.349  140.880   44.962   19.606   38.777   15.349 6.185238 24.89965 
1 1 1   13    9    2 o   32.110   13.599   39.663  120.465   78.400  266.307   29.697  135.074   43.266   19.234   32.795   14.155 10.47081 23.88090 
1 1 1   13    9    3 o   38.780   14.789  125.631  127.056   77.270  277.621  138.444  142.899   43.299   19.415   40.434   15.617 2.864853 24.91685 
1 1 1   13    9    4 o   48.978   15.320  240.790  132.938  520.039  291.893  167.710  149.323   63.514   22.732   42.544   16.079 20.96918 27.84372 
1 1 1   13    9    5 o   38.341   17.246   49.890  220.950   49.890  220.950   0.0000   0.0000   38.341   17.246  ?   ?  0.000000 17.24619 
1 1 1   13    9    6 o   36.032   13.730  116.682  109.442  297.618  177.273   5.2484  139.120   50.453   17.752   30.532   13.713 19.92067 22.43167 
1 1 1   13   10    0 o   28.319   12.511  -3.0994  110.975  100.967  261.201 -26.0223  122.589   43.479   19.202   28.332   12.785 15.14713 23.06886 
1 1 1   13   10    1 o   53.036   14.476  276.511  125.889  585.074  294.681  207.625  139.234   67.738   22.925   45.902   15.756 21.83618 27.81704 
1 1 1   13   10    2 o   40.347   14.524  151.619  119.309  328.998  261.417  104.951  134.089   52.943   20.924   37.073   14.875 15.86971 25.67256 
1 1 1   13   10    3 o   51.380   19.781  314.690  228.687  314.690  228.687   0.0000   0.0000   51.380   19.781  ?   ?  0.000000 19.78147 
1 1 1   13   10    4 o   33.632   13.427   88.188  108.650  225.591  177.764   6.2483  137.275   45.323   17.443   30.490   13.663 14.83293 22.15748 
1 1 1   13   11    0 o   38.879   11.264  142.202   73.884  209.120   89.869   2.6453  129.781   46.703   12.000   29.879   13.345 16.82390 17.94651 
1 1 1   13   11    1 o   29.636   13.795 -55.1906  158.465 -55.1906  158.465   0.0000   0.0000   29.636   13.795  ?   ?  0.000000 13.79472 
1 1 1   13   11    2 o   53.596   13.121  286.037  111.268  357.044  168.558  231.201  148.127   55.815   17.217   46.000   16.222 9.814198 23.65579 
1 1 1   14  -11    0 o   31.445   9.8913   95.690   55.327  131.209   91.140   74.963   69.623   35.257   12.693   28.904   10.966 6.352526 16.77412 
1 1 1   14  -11    1 o   41.049   11.737  175.897   80.711   0.0000   0.0000  175.897   80.711  ?   ?    41.049   11.737 0.000000 11.73740 
1 1 1   14  -11    2 o   23.118   9.5555   30.639   57.329   24.624   87.124   35.232   76.133   25.621   11.209   25.425   10.792 0.1956539 15.55989 
1 1 1   14  -11    3 o   65.512   8.0038  389.684   81.896  546.785  145.030  316.140   99.230   70.908   13.312   55.404   11.601 15.50357 17.65753 
1 1 1   14  -11    4 o   33.326   10.352  112.624   60.813  120.722   90.966  106.080   81.772   33.496   12.573   32.033   11.941 1.463486 17.33945 
1 1 1   14  -11    5 o   46.303   10.806  221.462   78.351  273.555  104.459  154.459  118.468   48.777   13.134   35.699   14.093 13.07816 19.26444 
1 1 1   14  -11    6 o   52.421   9.8522  273.334   79.353  283.717  104.974  259.491  121.214   49.403   13.106   44.501   14.697 4.902637 19.69183 
1 1 1   14  -10    0 o   44.301   8.9003  179.214   60.708  248.842   91.704  124.898   80.996   50.299   11.658   35.699   12.019 14.59961 16.74426 
1 1 1   14  -10    1 o   38.759   9.8236  141.715   60.810  192.423   90.827  100.518   81.866   43.452   12.460   32.891   12.002 10.56070 17.29995 
1 1 1   14  -10    2 o   30.097   11.840   73.232   83.340   0.0000   0.0000   73.232   83.340  ?   ?    30.097   11.840 0.000000 11.83970 
1 1 1   14  -10    3 o  106.834   9.1777  1034.21  154.872  1928.30  391.528  868.365  168.625  119.800   21.269   94.955   11.359 24.84486 24.11211 
1 1 1   14  -10    4 o   40.238   12.074  165.826   83.668  155.760   89.410  236.729  237.294   38.733   12.614   42.599   18.572 -3.865185 22.45047 
1 1 1   14  -10    5 o   88.805   8.1670  705.846  114.386  871.474  185.242  603.772  145.422   91.677   13.035   77.289   12.201 14.38795 17.85466 
1 1 1   14  -10    6 o   71.827   10.123  496.207  112.761  596.130  143.283  333.631  182.763   76.008   12.234   47.550   17.826 28.45804 21.62054 
1 1 1   14  -10    7 o   50.275   8.9509  239.999   69.145  303.309  106.641  194.077   90.825   52.247   12.879   41.562   12.604 10.68492 18.02017 
1 1 1   14  -10    8 o   46.678   9.7033  216.022   69.887  441.915  132.183  128.374   82.337   61.536   13.807   33.993   12.083 27.54287 18.34746 
1 1 1   14   -9    0 o   65.162   9.5169  382.297   95.996  413.788  106.180  241.363  224.628   67.270   10.217   45.716   18.907 21.55371 21.49116 
1 1 1   14   -9    1 o   33.305   9.7583  102.077   55.177  115.438   75.862   87.070   80.400   35.029   11.630   31.857   11.847 3.172077 16.60124 
1 1 1   14   -9    2 o   36.523   9.9300  124.187   59.369  138.932   82.208  108.114   85.830   37.829   12.075   34.267   12.320 3.562027 17.25068 
1 1 1   14   -9    4 o   97.132   8.0788  824.333  124.027  1047.88  215.177  713.113  151.776  102.170   13.537   86.969   11.202 15.20041 17.57100 
1 1 1   14   -9    5 o   22.529   9.5355   17.444   59.168   0.8544   77.778   40.233   91.159   23.633   10.455   27.964   11.836 -4.331551 15.79242 
1 1 1   14   -9    6 o   70.300   11.574  480.748  125.257  623.364  149.919  151.045  227.947   79.373   12.235   39.547   17.673 39.82582 21.49451 
1 1 1   14   -9    7 o   40.382   10.627  160.357   69.381  164.133   89.097  154.540  110.587   39.521   12.566   37.846   13.928 1.674564 18.75875 
1 1 1   14   -9    8 f   71.606   8.3258  467.675   93.317  491.098  125.772  438.989  139.185   69.362   11.790   62.163   14.331 7.199028 18.55769 
1 1 1   14   -9    9 f   80.356   14.713  760.589  181.623   0.0000   0.0000  760.589  181.623  ?   ?    80.356   14.713 0.000000 14.71272 
1 1 1   14   -8    0 o   39.112   8.3736  135.201   50.662  159.174   66.861  102.879   77.634   41.716   10.146   34.024   11.760 7.692245 15.53196 
1 1 1   14   -8    1 o   36.771   10.529  124.404   64.898  117.877   66.648  243.801  285.043   35.814   10.783   47.948   20.629 -12.13383 23.27715 
1 1 1   14   -8    2 o   38.204   11.447  136.936   75.245  157.304   77.952 -141.1267  288.017   40.811   11.489   35.979   17.278 4.831543 20.74920 
1 1 1   14   -8    3 o   62.570   7.8488  338.267   76.608  289.164   95.854  425.087  127.456   55.673   11.183   66.726   12.433 -11.05280 16.72234 
1 1 1   14   -8    4 o   28.584   10.193   68.315   58.635   58.987   78.664   79.976   87.957   29.008   11.474   31.704   12.251 -2.695576 16.78457 
1 1 1   14   -8    5 o   53.005   9.3073  253.730   75.817  282.091  104.349  222.014  110.346   53.608   12.443   46.379   13.854 7.228954 18.62192 
1 1 1   14   -8    6 o   95.193   8.1515  791.425  122.575  1023.49  212.755  676.124  149.964  101.267   13.509   84.602   11.404 16.66561 17.67856 
1 1 1   14   -8    7 o   56.456   11.841  312.414  103.225  312.414  103.225   0.0000   0.0000   56.456   11.841  ?   ?  0.000000 11.84136 
1 1 1   14   -8    8 o   50.095   9.5894  233.956   73.831  238.111   94.778  227.542  117.747   48.331   12.272   45.186   14.454 3.144924 18.96092 
1 1 1   14   -8    9 o   32.538   13.361   97.147  111.128   0.0000   0.0000   97.147  111.128  ?   ?    32.538   13.361 0.000000 13.36084 
1 1 1   14   -8   10 o   54.466   10.402  295.699   87.068  340.216  117.921  242.338  129.103   54.517   13.605   43.139   15.151 11.37776 20.36270 
1 1 1   14   -7    0 o   40.341   7.9425  141.061   49.287  173.563   66.117  100.411   73.942   44.139   9.6596   33.984   11.484 10.15446 15.00597 
1 1 1   14   -7    1 o   66.235   8.8671  379.495   91.328  379.806   95.698  376.311  305.699   65.983   9.3550   56.024   22.467 9.958954 24.33664 
1 1 1   14   -7    2 o   95.794   7.5241  773.808  114.039  1057.64  213.289  660.190  134.947  107.036   12.744   86.730   9.9342 20.30678 16.15820 
1 1 1   14   -7    3 o   23.482   9.3821   29.560   53.095   39.712   69.867   15.682   81.687   26.667   10.724   25.968   11.104 0.6989021 15.43731 
1 1 1   14   -7    4 o   72.840   11.747  489.798  131.832   0.0000   0.0000  489.798  131.832  ?   ?    72.840   11.747 0.000000 11.74662 
1 1 1   14   -7    5 o   80.233   8.0055  554.108  101.080  842.208  188.138  437.200  119.847   94.065   12.878   68.770   11.320 25.29542 17.14577 
1 1 1   14   -7    6 f   76.092   8.5124  506.352  101.543  915.373  204.119  371.840  117.055   96.572   13.630   62.291   12.218 34.28136 18.30491 
1 1 1   14   -7    7 o   95.851   11.464  862.531  171.794  862.531  171.794   0.0000   0.0000   95.851   11.464  ?   ?  0.000000 11.46430 
1 1 1   14   -7    8 o   48.267   10.125  217.869   75.457  265.344  100.373  156.166  114.428   51.613   12.357   39.051   14.199 12.56163 18.82246 
1 1 1   14   -7    9 o   64.508   8.7621  375.462   87.822  438.989  122.242  307.698  126.253   66.775   11.914   52.917   14.520 13.85840 18.78217 
1 1 1   14   -7   10 o   48.270   10.730  230.816   80.469  297.130  108.946  151.207  119.367   52.459   13.069   36.897   14.267 15.56255 19.34804 
1 1 1   14   -7   11 o   35.477   11.973  136.351   80.383  157.792  106.693  108.203  122.245   36.730   13.650   32.733   13.772 3.997017 19.39033 
1 1 1   14   -6    0 o  129.895   7.4040  1408.34  152.765  1960.82  364.049  1290.26  168.300  142.000   16.373  123.355   8.6078 18.64442 18.49810 
1 1 1   14   -6    1 o   87.475   7.3778  640.881  101.979  924.315  190.065  526.299  120.846  101.499   11.970   77.697   9.9822 23.80177 15.58637 
1 1 1   14   -6    2 o   60.790   7.6675  312.996   72.692  431.754  112.248  227.217   95.398   70.005   10.366   49.570   12.158 20.43510 15.97735 
1 1 1   14   -6    3 o   65.487   8.0095  364.878   81.918  605.642  145.540  253.231   99.108   82.233   11.403   52.336   12.112 29.89680 16.63528 
1 1 1   14   -6    4 o   30.112   12.100   54.150   88.865   0.0000   0.0000   54.150   88.865  ?   ?    30.112   12.100 0.000000 12.09985 
1 1 1   14   -6    5 o   43.993   9.9222  174.315   67.964  262.418   97.773   91.944   94.539   53.108   11.844   33.885   12.797 19.22293 17.43646 
1 1 1   14   -6    6 o   57.441   8.8597  289.765   78.562  389.562  117.438  208.926  105.696   64.653   11.824   46.064   13.509 18.58919 17.95232 
1 1 1   14   -6    7 o  106.349   11.897  1056.82  198.346  1056.82  198.346   0.0000   0.0000  106.349   11.897  ?   ?  0.000000 11.89679 
1 1 1   14   -6    8 o   61.407   9.0192  336.249   85.706  447.768  127.958  245.508  115.423   68.265   12.200   48.676   14.071 19.58864 18.62346 
1 1 1   14   -6    9 f   23.504   9.9949   18.020   65.516   51.215   83.195 -36.1759  106.302   28.314   11.586   24.956   11.505 3.358490 16.32773 
1 1 1   14   -6   10 o   87.723   8.6466  690.911  119.411  968.214  210.705  559.711  144.932   95.700   14.237   74.481   12.652 21.21886 19.04700 
1 1 1   14   -6   11 o   60.832   10.801  366.027  100.965  657.589  171.614  211.690  124.860   76.165   14.658   41.624   14.871 34.54115 20.88087 
1 1 1   14   -5    0 f   89.738   9.5310  691.976  134.333  691.976  134.333   0.0000   0.0000   89.738   9.5310  ?   ?  0.000000 9.531010 
1 1 1   14   -5    1 o   79.498   7.2115  527.599   90.447  589.464  126.537  462.970  129.332   82.574   9.7987   71.930   11.673 10.64465 15.24043 
1 1 1   14   -5    2 o   33.032   9.9613   95.315   56.847  116.169   70.579   56.800   95.915   36.195   11.137   31.273   12.569 4.922569 16.79336 
1 1 1   14   -5    3 o   52.960   13.149  262.580  110.564   0.0000   0.0000  262.580  110.564  ?   ?    52.960   13.149 0.000000 13.14932 
1 1 1   14   -5    4 o   43.527   13.405  177.059  102.231   0.0000   0.0000  177.059  102.231  ?   ?    43.527   13.405 0.000000 13.40540 
1 1 1   14   -5    5 o  104.456   8.4559  928.015  139.676  1846.19  377.862  782.701  150.323  134.308   18.100   94.630   10.116 39.67789 20.73467 
1 1 1   14   -5    6 o   72.756   8.3219  453.909   94.837  593.692  147.687  355.825  123.714   80.672   11.829   61.302   13.053 19.37004 17.61537 
1 1 1   14   -5    7 o   45.027   12.947  196.813   97.953  196.813   97.953   0.0000   0.0000   45.027   12.947  ?   ?  0.000000 12.94730 
1 1 1   14   -5    8 o   35.504   11.363  117.297   72.763  144.297   95.988   80.823  111.563   38.707   13.084   33.332   13.500 5.374977 18.79981 
1 1 1   14   -5    9 o   97.227   9.0448  837.339  138.657  1481.18  310.226  676.612  155.001  115.963   17.302   84.494   11.825 31.46902 20.95660 
1 1 1   14   -5   10 o   50.238   10.897  241.270   84.806  298.837  116.342  176.002  123.879   53.637   13.584   40.695   14.777 12.94198 20.07211 
1 1 1   14   -5   11 o   59.847   11.267  353.535  103.608  696.204  179.646  182.749  126.825   79.517   14.706   39.891   14.871 39.62646 20.91393 
1 1 1   14   -5   12 o   90.693   9.6869  783.444  137.961  1481.99  319.646  623.527  152.939  100.666   20.602   76.191   13.055 24.47543 24.38942 
1 1 1   14   -4    0 o   72.317   7.3793  437.462   83.925  421.267   96.747  486.708  168.702   70.264   8.8273   71.372   15.280 -1.108170 17.64669 
1 1 1   14   -4    1 o   37.960   9.5611  127.081   57.858  126.250   63.994  130.802  135.407   37.698   10.335   40.181   15.281 -2.483067 18.44745 
1 1 1   14   -4    2 o   55.529   15.577  300.057  143.565   0.0000   0.0000  300.057  143.565  ?   ?    55.529   15.577 0.000000 15.57685 
1 1 1   14   -4    3 o   94.352   8.3988  752.038  125.075  990.976  205.262  610.926  157.743  105.067   12.493   82.352   12.393 22.71537 17.59744 
1 1 1   14   -4    4 o   43.557   15.022  174.620  126.640   0.0000   0.0000  174.620  126.640  ?   ?    43.557   15.022 0.000000 15.02203 
1 1 1   14   -4    5 o   72.137   8.8348  445.788   99.529  606.536  150.455  320.706  132.718   82.238   11.809   57.811   14.437 24.42733 18.65107 
1 1 1   14   -4    6 o   38.962   11.649  138.408   77.990  219.332  100.149   13.714  124.317   48.294   12.796   30.765   13.426 17.52973 18.54758 
1 1 1   14   -4    7 o   60.276   12.307  339.647  114.319  339.647  114.319   0.0000   0.0000   60.276   12.307  ?   ?  0.000000 12.30702 
1 1 1   14   -4    8 o   61.545   9.8315  339.091   93.264  406.634  126.334  258.190  138.264   65.394   12.569   49.641   15.640 15.75252 20.06423 
1 1 1   14   -4    9 f   26.443   10.954   34.413   75.565   8.5115   92.682   85.765  130.503   26.360   11.546   34.725   14.390 -8.365032 18.44991 
1 1 1   14   -4   10 o   77.017   9.4317  533.715  113.442  685.229  168.053  406.878  153.760   83.367   13.068   61.046   15.702 22.32087 20.42833 
1 1 1   14   -4   11 o   76.011   10.099  539.566  119.412  829.201  198.825  376.148  149.347   87.927   14.696   56.910   15.860 31.01670 21.62199 
1 1 1   14   -4   12 o  104.679   9.5050  1028.16  156.970  1641.33  341.038  863.344  176.813  107.159   20.702   91.271   12.472 15.88773 24.16877 
1 1 1   14   -3    0 o  169.221   10.586  2469.66  284.302  2438.83  373.767  2511.99  437.941  162.891   14.539  161.033   17.323 1.857910 22.61540 
1 1 1   14   -3    1 o   75.426   7.8860  477.959   93.471  438.907  103.604  648.809  216.702   71.554   9.2974   81.135   17.275 -9.580742 19.61787 
1 1 1   14   -3    2 o   27.793   10.586   51.610   65.046   47.427   70.722   74.571  165.705   27.947   10.933   38.241   16.059 -10.29434 19.42727 
1 1 1   14   -3    3 o   39.610   11.506  140.777   77.011  154.378   88.502   98.366  156.281   41.277   12.425   39.067   15.920 2.210793 20.19467 
1 1 1   14   -3    4 o   54.562   16.822  295.504  160.931   0.0000   0.0000  295.504  160.931  ?   ?    54.562   16.822 0.000000 16.82187 
1 1 1   14   -3    5 o  108.910   9.2151  1011.91  158.577  1354.36  270.427  832.453  195.768  120.911   14.299   95.571   13.194 25.34084 19.45649 
1 1 1   14   -3    6 o   71.986   9.3181  447.467  104.478  482.481  132.037  388.830  170.868   73.276   11.690   61.942   16.848 11.33362 20.50646 
1 1 1   14   -3    7 o   59.255   12.430  326.640  113.728  326.640  113.728   0.0000   0.0000   59.255   12.430  ?   ?  0.000000 12.42965 
1 1 1   14   -3    8 o   81.052   9.6924  579.442  122.817  785.302  183.505  412.405  165.298   91.299   12.966   62.730   16.353 28.56915 20.86933 
1 1 1   14   -3    9 o  113.969   9.4065  1144.74  169.466  1335.66  260.578  1004.80  223.088  116.295   14.352  100.921   14.256 15.37396 20.22907 
1 1 1   14   -3   10 o   86.304   9.8329  671.517  132.940  901.553  203.646  500.691  175.491   95.193   13.816   67.599   16.435 27.59341 21.47094 
1 1 1   14   -3   11 o  101.280   9.8638  941.261  157.321  1304.77  272.298  759.125  192.745  108.459   16.240   84.468   14.848 23.99056 22.00465 
1 1 1   14   -3   12 o   58.739   11.288  343.617  101.914  475.734  152.913  238.029  136.702   64.259   15.164   43.879   15.572 20.37951 21.73560 
1 1 1   14   -2    0 f   69.210   8.4506  405.353   91.350  419.966  102.890  350.947  198.528   69.971   9.4617   58.679   18.768 11.29203 21.01801 
1 1 1   14   -2    1 o  174.249   16.026  2855.05  440.426  2855.05  440.426   0.0000   0.0000  174.249   16.026  ?   ?  0.000000 16.02621 
1 1 1   14   -2    2 o   18.917   8.7637 -46.1821   62.800 -51.2560   66.318  -2.1291  195.413   19.259   8.9510   36.719   16.389 -17.46014 18.67420 
1 1 1   14   -2    3 o   32.156   11.467   81.971   74.205   59.776   80.240  213.072  195.016   30.231   11.695   48.388   18.354 -18.15733 21.76330 
1 1 1   14   -2    4 o   79.310   10.235  545.099  126.454  738.151  170.435  308.674  188.611   91.169   12.013   55.297   18.336 35.87159 21.92112 
1 1 1   14   -2    5 o  113.132   9.3008  1090.27  166.345  1181.20  226.441  983.660  245.169  114.882   12.562  101.922   15.576 12.96036 20.01027 
1 1 1   14   -2    6 o   37.282   12.025  123.231   81.365  117.308   91.270  146.167  179.589   36.880   12.751   43.046   17.235 -6.166191 21.43899 
1 1 1   14   -2    7 o   85.335   11.390  651.817  151.165  651.817  151.165   0.0000   0.0000   85.335   11.390  ?   ?  0.000000 11.39041 
1 1 1   14   -2    8 o   34.373   12.124  102.736   82.747   95.033   93.533  130.477  177.495   34.069   12.757   40.714   16.820 -6.644947 21.11028 
1 1 1   14   -2    9 o   59.402   18.370  405.414  191.751   0.0000   0.0000  405.414  191.751  ?   ?    59.402   18.370 0.000000 18.37009 
1 1 1   14   -2   10 o   96.685   10.045  842.270  152.651  1090.16  232.176  653.524  202.596  104.366   14.325   77.464   16.875 26.90150 22.13513 
1 1 1   14   -2   11 o   58.397   11.732  331.936  105.488  410.373  135.011  209.007  169.020   62.922   13.830   42.768   16.849 20.15398 21.79808 
1 1 1   14   -2   12 o   29.301   11.777   69.437   84.204  105.764  111.768   21.754  128.053   33.495   13.531   29.042   13.090 4.452328 18.82640 
1 1 1   14   -1    0 o   41.046   17.175   92.838  188.482   0.0000   0.0000   92.838  188.482  ?   ?    41.046   17.175 0.000000 17.17536 
1 1 1   14   -1    1 o   26.123   10.258   38.835   62.461   39.159   66.058   36.095  191.919   26.610   10.518   38.339   16.709 -11.72956 19.74326 
1 1 1   14   -1    2 o   70.624   9.4588  427.433  103.874  453.459  118.491  341.029  215.895   72.155   10.613   57.680   19.622 14.47549 22.30782 
1 1 1   14   -1    3 o   96.539   17.662  911.308  261.943   0.0000   0.0000  911.308  261.943  ?   ?    96.539   17.662 0.000000 17.66220 
1 1 1   14   -1    4 o   34.580   12.045   98.754   81.519   92.919   88.862  129.745  204.805   34.367   12.510   43.793   18.078 -9.426235 21.98425 
1 1 1   14   -1    5 o   79.535   9.8167  544.817  121.893  590.033  146.136  441.427  220.978   81.717   11.532   64.652   19.672 17.06469 22.80313 
1 1 1   14   -1    6 o  127.790   9.9790  1405.18  201.787  1567.35  287.570  1247.87  283.220  130.537   14.032  114.231   15.982 16.30542 21.26775 
1 1 1   14   -1    7 o  146.976   10.365  1883.43  241.440  1909.60  321.229  1849.44  366.039  142.704   14.305  136.052   17.256 6.652130 22.41423 
1 1 1   14   -1    8 o   81.959   9.8682  591.350  126.411  627.754  152.554  511.584  225.818   82.803   11.892   66.678   19.797 16.12527 23.09389 
1 1 1   14   -1    9 o   50.356   18.867  288.269  204.652   0.0000   0.0000  288.269  204.652  ?   ?    50.356   18.867 0.000000 18.86666 
1 1 1   14   -1   10 o   94.525   9.8968  800.934  147.001  830.827  183.174  746.850  246.386   93.218   12.646   79.231   19.604 13.98781 23.32858 
1 1 1   14   -1   11 o   65.564   11.428  412.196  115.169  501.829  150.215  284.367  179.388   69.651   14.007   47.855   17.716 21.79524 22.58426 
1 1 1   14   -1   12 o  102.275   14.433  1132.43  228.906  1132.43  228.906   0.0000   0.0000  102.275   14.433  ?   ?  0.000000 14.43327 
1 1 1   14    0    0 o   71.740   9.6291  440.858  107.401  440.858  107.401   0.0000   0.0000   71.740   9.6291  ?   ?  0.000000 9.629078 
1 1 1   14    0    1 o   89.134   8.9493  671.707  125.515  715.308  150.510  572.149  227.436   91.026   10.563   75.156   18.971 15.87015 21.71325 
1 1 1   14    0    2 o   50.185   10.896  223.292   84.722  244.858   92.376  109.097  212.572   52.398   11.379   43.320   18.190 9.078110 21.45597 
1 1 1   14    0    3 o   25.121   10.490   18.427   70.111   11.910   74.555   68.255  206.153   25.185   10.684   40.883   17.565 -15.69793 20.55950 
1 1 1   14    0    4 o   59.595   10.641  311.556   97.438  338.103  108.854  204.536  218.564   61.704   11.483   48.726   19.172 12.97795 22.34764 
1 1 1   14    0    5 o  116.434   9.0912  1148.19  167.498  1103.16  199.210  1256.81  309.420  112.401   11.263  113.427   17.679 -1.026421 20.96194 
1 1 1   14    0    6 o  101.373   11.381  905.617  180.838  905.617  180.838   0.0000   0.0000  101.373   11.381  ?   ?  0.000000 11.38065 
1 1 1   14    0    7 o   99.086   9.4256  847.165  147.172  821.884  170.261  921.876  292.694   96.018   11.336   91.623   20.536 4.394997 23.45733 
1 1 1   14    0    8 o   97.418   9.3175  824.944  143.013  776.766  164.093  977.156  291.668   92.747   11.328   93.406   20.168 -0.6588974 23.13106 
1 1 1   14    0    9 o   28.406   11.863   37.203   89.672   29.933   99.786   67.710  204.410   28.876   12.308   38.331   16.954 -9.455046 20.95092 
1 1 1   14    0   10 o   64.126   11.585  386.500  114.129  369.157  130.416  443.216  235.844   60.733   13.779   58.260   20.477 2.473305 24.68135 
1 1 1   14    0   11 o   36.454   13.046  131.729   96.131  158.036  118.211   80.359  165.185   38.969   14.390   35.035   15.378 3.933159 21.06120 
1 1 1   14    1    0 o   89.774   9.5144  685.144  134.161  738.964  158.567  549.549  251.689   92.353   10.980   72.277   20.746 20.07666 23.47198 
1 1 1   14    1    1 o   52.559   11.118  244.758   90.299  260.304   98.502  162.914  226.015   53.948   11.778   46.948   19.140 6.999680 22.47341 
1 1 1   14    1    2 o   81.147   19.726  672.791  252.825   0.0000   0.0000  672.791  252.825  ?   ?    81.147   19.726 0.000000 19.72574 
1 1 1   14    1    3 o   68.107   10.081  400.465  106.199  405.577  119.144  380.701  234.276   67.853   11.414   60.562   20.441 7.290890 23.41154 
1 1 1   14    1    4 o  172.795   11.250  2586.08  308.379  2632.31  422.021  2533.13  451.720  167.863   15.954  161.883   17.788 5.979584 23.89416 
1 1 1   14    1    5 o   37.916   12.385  125.851   86.172  143.728   93.658   27.250  219.955   40.149   12.896   39.719   17.577 0.4298134 21.80017 
1 1 1   14    1    6 o   35.322   12.374  104.952   86.082   99.667   92.015  142.021  243.682   35.060   12.735   45.533   19.316 -10.47231 23.13609 
1 1 1   14    1    7 o   73.485   10.251  476.020  116.881  476.140  131.628  475.571  254.133   72.427   11.800   63.507   21.290 8.919537 24.34175 
1 1 1   14    1    8 o   92.891   19.349  946.265  277.379   0.0000   0.0000  946.265  277.379  ?   ?    92.891   19.349 0.000000 19.34939 
1 1 1   14    1    9 o   75.449   10.803  516.602  126.298  568.328  150.533  393.626  232.108   77.593   12.595   56.503   20.266 21.09032 23.86079 
1 1 1   14    1   10 o   86.528   10.319  680.617  139.601  736.607  173.221  576.864  235.800   87.321   12.818   67.254   20.289 20.06714 23.99926 
1 1 1   14    1   11 o   64.043   14.000  431.997  139.020  431.997  139.020   0.0000   0.0000   64.043   14.000  ?   ?  0.000000 13.99998 
1 1 1   14    2    0 f   54.440   12.681  268.300  108.066  311.519  118.430   53.288  264.151   58.592   13.011   43.965   19.368 14.62746 23.33278 
1 1 1   14    2    1 o  109.146   19.259  1178.77  323.027   0.0000   0.0000  1178.77  323.027  ?   ?   109.146   19.259 0.000000 19.25924 
1 1 1   14    2    2 o   55.572   11.640  274.884   99.873  233.152  107.809  527.437  265.212   50.483   13.229   70.158   21.589 -19.67426 25.31989 
1 1 1   14    2    3 o   77.711   10.212  520.083  123.512  530.282  141.088  486.627  255.535   77.582   11.771   67.485   21.262 10.09666 24.30281 
1 1 1   14    2    4 o   72.294   10.323  452.677  115.652  465.653  131.601  408.666  242.367   72.512   11.783   62.128   20.792 10.38403 23.89828 
1 1 1   14    2    5 o  118.321   12.437  1247.05  231.195  1247.05  231.195   0.0000   0.0000  118.321   12.437  ?   ?  0.000000 12.43651 
1 1 1   14    2    6 o   80.096   10.541  563.561  131.398  620.112  154.477  415.576  249.892   82.979   12.022   60.576   21.090 22.40355 24.27555 
1 1 1   14    2    7 o   53.708   12.295  269.077  103.052  278.189  114.615  230.632  235.432   53.953   13.383   48.462   19.617 5.490711 23.74722 
1 1 1   14    2    8 o   73.766   10.587  487.763  120.995  487.359  139.584  488.985  242.666   72.177   12.582   63.545   20.786 8.632500 24.29707 
1 1 1   14    2    9 o   36.492   13.250  120.391   99.605  115.194  109.833  144.460  236.372   36.349   13.777   42.641   18.564 -6.291828 23.11779 
1 1 1   14    2   10 o   61.028   11.994  359.977  112.590  374.035  136.860  330.542  198.040   59.772   14.503   51.190   18.669 8.581951 23.64026 
1 1 1   14    2   11 f   29.884   11.916   70.336   85.474   61.548  115.981   80.782  126.453   31.110   13.265   32.949   13.943 -1.838976 19.24489 
1 1 1   14    3    0 o  104.733   22.236  1151.13  359.982   0.0000   0.0000  1151.13  359.982  ?   ?   104.733   22.236 0.000000 22.23649 
1 1 1   14    3    1 f   61.115   13.913  343.159  132.581  411.267  150.192  102.756  282.174   66.683   14.531   46.913   20.353 19.77090 25.00829 
1 1 1   14    3    2 o   48.296   14.153  215.063  116.055  240.062  128.880  107.877  266.870   50.694   14.931   46.276   19.935 4.417942 24.90677 
1 1 1   14    3    3 o  104.786   10.663  946.438  175.727  1055.20  225.025  776.441  281.330  108.567   13.271   86.330   20.699 22.23692 24.58790 
1 1 1   14    3    4 o   31.792   13.228   42.249  110.913   42.249  110.913   0.0000   0.0000   31.792   13.228  ?   ?  0.000000 13.22821 
1 1 1   14    3    5 o   29.095   12.206   30.153   95.565   30.453  104.034   28.534  241.814   30.034   12.674   40.607   18.170 -10.57305 22.15380 
1 1 1   14    3    6 o  102.449   9.9474  913.203  160.500  951.955  200.376  843.834  268.091  102.201   12.556   88.788   19.467 13.41357 23.16503 
1 1 1   14    3    7 o   52.275   13.020  260.457  108.148  271.848  123.817  223.803  222.109   52.573   14.360   47.619   19.131 4.954185 23.92079 
1 1 1   14    3    8 o   39.149   13.476  143.658  101.885  134.623  114.165  179.010  225.830   38.508   14.155   44.536   18.727 -6.028210 23.47473 
1 1 1   14    3    9 o   32.748   12.890   83.680   98.827   58.906  112.260  169.011  208.343   31.693   13.258   42.423   17.921 -10.73072 22.29191 
1 1 1   14    3   10 o   63.114   14.712  425.738  145.371  425.738  145.371   0.0000   0.0000   63.114   14.712  ?   ?  0.000000 14.71229 
1 1 1   14    4    0 o  166.321   12.914  2437.34  339.904  2877.00  529.456  2129.09  443.324  170.445   19.847  147.224   19.347 23.22063 27.71669 
1 1 1   14    4    1 o   37.588   15.343   79.703  145.472  126.494  163.771 -95.2768  316.703   41.909   16.562   42.135   19.575 -0.2263680 25.64162 
1 1 1   14    4    2 o   76.873   13.442  535.536  158.821  564.182  186.290  459.312  303.878   77.379   15.632   64.378   23.178 13.00043 27.95668 
1 1 1   14    4    3 o   46.363   16.335  197.220  150.162  197.220  150.162   0.0000   0.0000   46.363   16.335  ?   ?  0.000000 16.33522 
1 1 1   14    4    4 o   52.356   14.661  262.707  127.292  274.205  147.645  229.412  251.242   52.819   16.082   50.100   20.270 2.719105 25.87449 
1 1 1   14    4    5 o   44.441   14.225  186.985  114.033  227.217  133.493   78.376  219.334   48.239   15.386   40.982   17.861 7.257366 23.57415 
1 1 1   14    4    6 o   61.896   19.993  437.119  224.881   0.0000   0.0000  437.119  224.881  ?   ?    61.896   19.993 0.000000 19.99348 
1 1 1   14    4    7 o   52.651   13.777  271.075  117.036  272.010  138.666  268.759  218.221   51.557   15.560   49.770   19.278 1.786980 24.77409 
1 1 1   14    4    8 o   36.955   13.652  123.556  106.409  102.837  124.229  180.636  206.196   35.921   14.351   43.541   18.070 -7.619308 23.07559 
1 1 1   14    4    9 o   33.072   12.740   94.169   94.889   60.052  120.313  150.313  154.341   31.879   13.550   39.288   15.890 -7.409147 20.88305 
1 1 1   14    5    0 o  100.665   15.343  939.980  238.567  1184.46  327.755  664.499  347.917  108.656   19.634   75.005   24.906 33.65094 31.71422 
1 1 1   14    5    1 o   31.102   14.408 -87.9505  169.731 -88.6920  202.035 -86.1719  312.912   34.019   15.745   41.758   19.420 -7.739632 25.00067 
1 1 1   14    5    2 f   41.462   17.297  104.463  190.325  104.463  190.325   0.0000   0.0000   41.462   17.297  ?   ?  0.000000 17.29651 
1 1 1   14    5    3 o   30.623   13.668 -14.3450  135.917   61.580  169.403 -151.5324  227.712   37.494   16.011   33.647   15.934 3.846958 22.58837 
1 1 1   14    5    4 o   63.938   14.114  389.644  140.090  553.939  193.626  209.170  202.935   74.229   16.752   47.254   18.510 26.97494 24.96499 
1 1 1   14    5    5 o   46.523   17.966  207.951  189.095   0.0000   0.0000  207.951  189.095  ?   ?    46.523   17.966 0.000000 17.96634 
1 1 1   14    5    6 o   43.548   14.689  184.123  120.984  242.419  157.509  100.236  188.944   48.463   16.751   39.683   16.927 8.779839 23.81389 
1 1 1   14    5    7 o   50.481   14.427  257.995  121.974  301.764  155.412  187.790  196.829   52.901   16.568   43.988   17.889 8.912361 24.38258 
1 1 1   14    5    8 o   29.971   12.458   53.715   98.226   47.118  126.782   63.621  155.357   31.682   13.694   34.423   15.016 -2.741117 20.32283 
1 1 1   14    6    0 o   63.686   21.955  457.524  270.483  457.524  270.483   0.0000   0.0000   63.686   21.955  ?   ?  0.000000 21.95461 
1 1 1   14    6    1 o   31.984   14.355 -19.4596  152.135  -2.6242  234.449 -31.7047  199.949   39.017   17.637   35.515   16.147 3.502644 23.91233 
1 1 1   14    6    2 o   55.524   15.755  305.167  145.990  756.361  264.567  107.633  175.055   83.720   20.073   40.286   16.679 43.43414 26.09756 
1 1 1   14    6    3 o   87.159   11.926  685.544  161.439  1603.94  386.679  491.667  177.664  121.564   20.683   70.198   16.197 51.36614 26.27052 
1 1 1   14    6    4 o   41.068   16.361  138.688  161.014   0.0000   0.0000  138.688  161.014  ?   ?    41.068   16.361 0.000000 16.36081 
1 1 1   14    6    5 o   40.901   14.802  155.644  124.160  219.738  181.773   99.585  169.996   46.662   17.715   38.696   16.259 7.966030 24.04477 
1 1 1   14    6    6 o   58.982   14.165  347.453  131.590  468.417  191.390  239.005  181.219   64.729   17.924   47.080   17.731 17.64885 25.21272 
1 1 1   14    6    7 o   41.359   13.590  173.003  103.685  306.398  151.498   55.467  142.207   52.220   16.358   33.249   14.437 18.97095 21.81777 
1 1 1   14    7    0 f   46.778   14.698  210.027  122.199  503.374  279.661  140.802  135.854   64.947   22.328   40.630   15.341 24.31749 27.09002 
1 1 1   14    7    1 o   56.724   13.860  307.201  124.336  658.808  274.261  216.243  139.494   75.363   21.663   47.095   15.773 28.26715 26.79721 
1 1 1   14    7    2 o   46.802   15.807  215.430  140.100   0.0000   0.0000  215.430  140.100  ?   ?    46.802   15.807 0.000000 15.80706 
1 1 1   14    7    3 o   35.322   14.119   89.073  120.296  107.796  223.706   81.457  142.681   41.860   18.142   36.211   15.030 5.648220 23.55877 
1 1 1   14    7    4 o   49.406   14.865  246.159  126.703  445.167  222.040  150.069  154.289   61.447   19.869   41.036   16.120 20.41144 25.58561 
1 1 1   14    7    5 o   37.661   14.171  129.747  115.700  162.751  172.355  102.675  156.099   41.554   16.797   37.291   15.619 4.262852 22.93695 
1 1 1   14    7    6 o   30.060   12.423   56.162   96.881  126.819  136.920 -14.6817  137.100   37.494   15.036   29.236   13.322 8.258732 20.08889 
1 1 1   14    8    0 o   36.186   13.633  107.499  107.149  190.716  259.012   90.318  117.692   46.946   19.915   35.330   14.015 11.61603 24.35202 
1 1 1   14    8    1 o   30.995   13.265   32.729  116.738   0.0000   0.0000   32.729  116.738  ?   ?    30.995   13.265 0.000000 13.26474 
1 1 1   14    8    2 o   41.627   14.348  166.531  115.520  222.177  229.792  147.712  133.634   46.972   19.242   40.241   15.210 6.731308 24.52711 
1 1 1   14    8    3 o   29.276   12.616   27.462  106.959   3.0965  181.716   40.379  132.305   33.992   15.431   32.252   13.965 1.740093 20.81145 
1 1 1   14    8    4 o   31.584   12.826   69.640  100.999  163.239  152.143  -4.1062  135.048   40.715   16.003   29.722   13.415 10.99275 20.88253 
1 1 1   14    9    0 o   26.526   11.726  -0.0628   97.637  192.586  190.200 -68.9944  113.772   43.977   17.691   24.800   11.592 19.17716 21.15074 
1 1 1   14    9    1 o   65.799   11.685  406.924  118.141  858.467  253.469  281.603  133.532   86.671   18.870   51.667   15.193 35.00406 24.22601 
1 1 1   14    9    2 o   26.438   11.662   5.2315   96.057  111.617  146.450 -75.0915  127.253   37.021   15.285   25.801   12.123 11.22027 19.50904 
1 1 1   15   -9    0 o   38.497   11.018  151.245   71.084  268.271   91.578 -26.1361  112.747   51.257   11.486   25.144   11.681 26.11219 16.38227 
1 1 1   15   -9    1 o  113.859   13.653  1408.02  243.008  1408.02  243.008   0.0000   0.0000  113.859   13.653  ?   ?  0.000000 13.65323 
1 1 1   15   -9    3 o   23.660   10.102   26.711   67.413   49.695   98.592   6.5312   92.383   27.958   12.080   24.694   11.125 3.264032 16.42256 
1 1 1   15   -9    4 o   43.873   9.9549  191.064   68.066  454.760  146.954  119.041   76.801   60.992   15.169   33.489   11.690 27.50303 19.15082 
1 1 1   15   -9    5 o   24.782   9.8287   48.810   57.871  101.211  106.350   26.767   68.977   31.623   13.038   23.616   10.154 8.006926 16.52540 
1 1 1   15   -8    0 o   73.570   7.6827  473.764   88.823  898.301  194.910  362.490   99.787   93.956   13.384   62.026   10.458 31.92929 16.98584 
1 1 1   15   -8    1 o   65.451   7.8480  377.510   80.296  629.786  149.434  275.101   95.209   80.053   12.079   52.857   11.611 27.19644 16.75428 
1 1 1   15   -8    2 o   61.817   8.6925  345.289   83.339  777.904  183.540  232.929   93.538   86.415   13.779   47.827   12.217 38.58757 18.41522 
1 1 1   15   -8    3 o   51.600   13.293  283.798  110.078   0.0000   0.0000  283.798  110.078  ?   ?    51.600   13.293 0.000000 13.29287 
1 1 1   15   -8    4 o   37.456   10.766  140.079   67.741  258.353  112.904   73.553   84.676   47.949   13.933   29.626   11.844 18.32233 18.28709 
1 1 1   15   -8    5 o   36.251   11.766  138.305   77.814  259.491  118.087   45.297  103.451   46.754   14.409   28.212   12.282 18.54215 18.93306 
1 1 1   15   -8    6 o   50.555   14.084  301.439  117.795  301.439  117.795   0.0000   0.0000   50.555   14.084  ?   ?  0.000000 14.08441 
1 1 1   15   -7    0 o   46.669   8.4135  194.086   60.324  333.794   94.439   97.791   78.404   60.188   10.202   32.874   11.780 27.31487 15.58315 
1 1 1   15   -7    1 o   45.404   10.897  196.478   77.909  221.202   84.577   57.955  200.197   48.006   11.243   36.194   16.335 11.81205 19.83063 
1 1 1   15   -7    2 o   55.766   8.2267  274.968   70.977  354.199  112.557  222.666   91.451   60.243   12.133   47.488   12.053 12.75452 17.10250 
1 1 1   15   -7    3 o   66.383   12.710  437.851  129.677   0.0000   0.0000  437.851  129.677  ?   ?    66.383   12.710 0.000000 12.71009 
1 1 1   15   -7    4 o   59.642   9.5756  326.891   88.010  592.716  156.584  204.130  106.409   76.359   13.342   43.826   13.706 32.53238 19.12780 
1 1 1   15   -7    5 o   46.916   10.955  215.448   80.487  353.223  121.171  106.658  107.673   57.976   13.376   33.873   13.415 24.10277 18.94417 
1 1 1   15   -7    6 o   49.202   10.890  239.929   83.206  388.830  126.126  125.193  110.715   60.011   13.503   34.878   13.669 25.13342 19.21429 
1 1 1   15   -7    7 o   27.983   10.979   67.853   71.476  118.039   98.196   11.300  104.239   33.545   12.949   26.114   11.787 7.430693 17.51009 
1 1 1   15   -6    0 o   59.573   7.8694  307.619   72.945  438.989  110.284  205.448   97.259   69.550   10.249   45.636   12.828 23.91359 16.41908 
1 1 1   15   -6    1 o   48.896   10.879  223.803   82.660  223.803   82.660   0.0000   0.0000   48.896   10.879  ?   ?  0.000000 10.87935 
1 1 1   15   -6    2 o   26.393   10.180   49.621   60.658   53.475   79.101   44.118   94.505   28.490   11.427   29.061   12.161 -0.5710506 16.68755 
1 1 1   15   -6    3 o   38.668   10.865  141.729   69.783  172.913   94.623  104.544  103.326   41.650   12.908   34.596   13.303 7.053188 18.53625 
1 1 1   15   -6    4 o   71.186   9.3234  455.482  103.316  869.848  203.721  312.007  119.876   92.413   14.281   55.152   13.691 37.26117 19.78367 
1 1 1   15   -6    5 o   27.846   11.862   35.404   92.580   35.404   92.580   0.0000   0.0000   27.846   11.862  ?   ?  0.000000 11.86223 
1 1 1   15   -6    6 o   26.397   10.640   46.633   68.944   39.899   90.752   55.825  106.023   27.755   11.782   30.101   12.754 -2.346140 17.36276 
1 1 1   15   -6    7 o   30.564   11.220   87.042   71.700   93.570   93.862   77.896  111.103   31.925   12.563   31.391   13.164 0.5342560 18.19680 
1 1 1   15   -6    8 o   40.589   14.430  197.789  117.434   0.0000   0.0000  197.789  117.434  ?   ?    40.589   14.430 0.000000 14.43019 
1 1 1   15   -5    0 o   41.586   9.6245  156.503   62.576  188.928   72.086   57.361  126.051   45.496   10.187   32.986   13.937 12.51049 17.26336 
1 1 1   15   -5    1 o   28.596   10.578   64.109   63.933   64.109   63.933   0.0000   0.0000   28.596   10.578  ?   ?  0.000000 10.57816 
1 1 1   15   -5    2 o   68.874   9.3066  419.944   99.619  639.379  154.314  263.149  130.442   82.629   12.064   50.309   15.071 32.32035 19.30482 
1 1 1   15   -5    3 o   38.902   11.500  143.448   76.328  144.948   95.013  140.720  128.167   38.809   13.018   38.853   14.845 -0.4423904E-01 19.74439 
1 1 1   15   -5    4 o  112.334   12.736  1208.84  224.158  1208.84  224.158   0.0000   0.0000  112.334   12.736  ?   ?  0.000000 12.73560 
1 1 1   15   -5    5 o   81.162   9.2522  587.730  117.634  820.258  192.714  449.638  148.511   90.712   13.750   66.002   14.503 24.71083 19.98518 
1 1 1   15   -5    6 o   62.975   10.351  367.857  100.359  574.750  155.273  219.413  131.524   75.754   13.338   44.713   15.315 31.04127 20.30840 
1 1 1   15   -5    7 o   34.745   14.158  107.959  123.578   0.0000   0.0000  107.959  123.578  ?   ?    34.745   14.158 0.000000 14.15758 
1 1 1   15   -5    8 o   75.657   9.6170  536.156  113.431  932.445  215.164  383.627  133.487   90.552   15.452   58.469   14.407 32.08336 21.12617 
1 1 1   15   -5    9 o   28.271   12.372   43.736  106.202   0.0000   0.0000   43.736  106.202  ?   ?    28.271   12.372 0.000000 12.37193 
1 1 1   15   -4    0 o   36.085   10.294  117.919   62.158  143.240   67.540 -22.2177  158.889   39.605   10.515   31.755   14.421 7.849892 17.84740 
1 1 1   15   -4    1 o   32.892   11.168   94.545   69.941   94.545   69.941   0.0000   0.0000   32.892   11.168  ?   ?  0.000000 11.16829 
1 1 1   15   -4    2 o   84.413   9.4937  625.794  125.606  842.208  186.339  445.573  170.044   94.935   12.618   65.291   16.361 29.64380 20.66195 
1 1 1   15   -4    3 o   47.202   13.328  219.007  104.745  219.007  104.745   0.0000   0.0000   47.202   13.328  ?   ?  0.000000 13.32785 
1 1 1   15   -4    4 o  111.046   9.7253  1093.29  170.519  1569.79  316.906  899.114  202.301  122.373   16.670   96.362   13.535 26.01077 21.47280 
1 1 1   15   -4    5 o  119.923   10.119  1291.29  191.757  2395.74  482.033  1083.65  209.007  136.901   22.883  106.785   12.508 30.11605 26.07828 
1 1 1   15   -4    6 o   79.201   10.070  569.869  124.339  766.523  188.053  417.121  165.736   87.497   13.943   61.133   16.579 26.36340 21.66221 
1 1 1   15   -4    7 o  112.777   9.9673  1158.98  177.448  2035.61  411.267  958.459  196.699  126.010   21.216   98.732   12.791 27.27782 24.77349 
1 1 1   15   -4    8 o   48.853   11.634  238.583   89.351  266.238  116.459  199.008  139.313   49.201   14.109   41.477   15.561 7.723854 21.00485 
1 1 1   15   -4    9 o   46.741   15.154  265.344  129.097   0.0000   0.0000  265.344  129.097  ?   ?    46.741   15.154 0.000000 15.15378 
1 1 1   15   -3    0 o  111.197   9.1315  1063.66  160.527  1177.14  218.595  930.818  236.499  113.850   12.229   97.463   15.751 16.38774 19.94073 
1 1 1   15   -3    1 o   36.354   11.881  118.852   79.298  118.852   79.298   0.0000   0.0000   36.354   11.881  ?   ?  0.000000 11.88148 
1 1 1   15   -3    2 o  101.217   10.023  900.606  159.690  1132.43  231.742  691.001  220.358  109.644   13.539   81.270   17.516 28.37417 22.13801 
1 1 1   15   -3    3 o  134.505   16.922  1858.39  354.997   0.0000   0.0000  1858.39  354.997  ?   ?   134.505   16.922 0.000000 16.92154 
1 1 1   15   -3    4 o  103.376   11.096  969.530  180.101  1874.64  390.498  724.982  202.978  129.602   19.494   84.560   15.625 45.04245 24.98302 
1 1 1   15   -3    5 o   90.913   9.8088  735.312  139.982  855.215  195.367  608.812  200.669   94.199   13.379   75.120   17.128 19.07932 21.73391 
1 1 1   15   -3    6 o  125.753   10.686  1439.62  212.301  2552.64  509.337  1205.59  233.557  138.697   23.885  111.205   13.440 27.49198 27.40721 
1 1 1   15   -3    7 o   78.529   9.8809  559.259  121.023  628.567  159.222  464.434  186.241   80.149   12.892   62.861   17.780 17.28863 21.96173 
1 1 1   15   -3    8 o   85.648   9.7939  674.175  131.388  907.243  205.754  513.698  170.731   93.097   14.315   67.323   16.114 25.77389 21.55381 
1 1 1   15   -3    9 o   51.355   11.501  265.403   91.868  319.730  127.579  206.894  132.398   52.887   14.630   41.651   15.253 11.23555 21.13552 
1 1 1   15   -2    0 o  127.498   10.117  1411.47  204.046  1826.68  340.094  1177.95  255.050  137.594   15.782  111.627   14.681 25.96712 21.55445 
1 1 1   15   -2    1 o  104.373   10.093  950.236  165.932  1173.07  235.581  730.835  233.757  112.592   13.380   84.069   17.977 28.52334 22.40966 
1 1 1   15   -2    2 o   95.442   11.719  822.697  174.659  822.697  174.659   0.0000   0.0000   95.442   11.719  ?   ?  0.000000 11.71945 
1 1 1   15   -2    3 o   92.795   18.751  924.315  267.984   0.0000   0.0000  924.315  267.984  ?   ?    92.795   18.751 0.000000 18.75101 
1 1 1   15   -2    4 o   71.355   11.654  468.388  128.055  617.429  165.372  245.183  202.376   80.540   13.340   48.042   18.577 32.49802 22.87066 
1 1 1   15   -2    5 o   77.277   18.861  673.116  230.441   0.0000   0.0000  673.116  230.441  ?   ?    77.277   18.861 0.000000 18.86125 
1 1 1   15   -2    6 o   54.890   13.959  303.471  122.490  303.471  122.490   0.0000   0.0000   54.890   13.959  ?   ?  0.000000 13.95893 
1 1 1   15   -2    7 o   82.324   9.9406  612.235  127.885  646.695  159.837  550.931  213.187   81.853   12.651   67.539   18.994 14.31471 22.82150 
1 1 1   15   -2    9 o   66.568   10.194  419.994  104.790  645.882  171.310  284.936  132.463   77.117   14.459   49.203   15.277 27.91344 21.03408 
1 1 1   15   -1    0 o   96.929   11.097  829.201  168.466  829.201  168.466   0.0000   0.0000   96.929   11.097  ?   ?  0.000000 11.09657 
1 1 1   15   -1    1 o   52.976   13.588  266.482  115.374  266.482  115.374   0.0000   0.0000   52.976   13.588  ?   ?  0.000000 13.58828 
1 1 1   15   -1    2 o   64.157   12.542  381.057  123.746  505.487  151.975  136.249  213.167   73.382   13.481   43.189   18.179 30.19317 22.63246 
1 1 1   15   -1    3 o   35.301   13.101  103.385   98.213   97.634  109.911  126.169  218.777   35.405   13.691   42.531   18.179 -7.125664 22.75779 
1 1 1   15   -1    4 o   52.519   19.461  312.170  216.570   0.0000   0.0000  312.170  216.570  ?   ?    52.519   19.461 0.000000 19.46098 
1 1 1   15   -1    5 o  108.237   10.148  1039.91  173.155  1211.28  246.857  873.913  242.947  111.833   14.156   90.973   17.377 20.86050 22.41299 
1 1 1   15   -1    6 o  135.441   11.055  1668.88  236.734  2146.98  403.422  1417.77  292.364  139.403   18.608  117.344   16.041 22.05933 24.56749 
1 1 1   15   -1    7 o  104.312   10.937  999.778  179.266  1412.89  291.488  748.476  227.344  115.731   16.238   81.567   17.960 34.16434 24.21241 
1 1 1   15   -1    8 o   39.823   16.453  160.962  169.838   0.0000   0.0000  160.962  169.838  ?   ?    39.823   16.453 0.000000 16.45266 
1 1 1   15   -1    9 o   34.259   12.264  116.281   84.969  212.666  121.473   23.941  118.897   43.163   14.718   28.745   12.810 14.41838 19.51218 
1 1 1   15    0    0 o   45.891   13.280  196.976  102.753  196.976  102.753   0.0000   0.0000   45.891   13.280  ?   ?  0.000000 13.27959 
1 1 1   15    0    1 o   74.222   10.903  488.560  125.224  559.548  148.465  313.552  233.110   78.528   12.253   54.127   20.164 24.40154 23.59500 
1 1 1   15    0    2 f   70.320   20.446  559.711  243.061   0.0000   0.0000  559.711  243.061  ?   ?    70.320   20.446 0.000000 20.44606 
1 1 1   15    0    3 o   48.058   12.793  218.860   99.802  209.983  111.870  253.475  220.904   46.581   13.958   49.507   19.335 -2.925819 23.84617 
1 1 1   15    0    4 o   95.732   10.180  809.925  153.060  908.056  200.804  673.848  236.461   98.424   13.118   78.027   19.144 20.39693 23.20673 
1 1 1   15    0    5 o   71.742   13.066  489.554  144.011  489.554  144.011   0.0000   0.0000   71.742   13.066  ?   ?  0.000000 13.06645 
1 1 1   15    0    6 o  144.375   10.885  1885.58  248.811  2141.29  383.105  1699.05  327.213  142.113   17.255  128.059   16.396 14.05374 23.80288 
1 1 1   15    0    7 o   29.479   12.054   53.971   89.986   49.167  100.707   73.002  200.426   29.992   12.553   37.462   16.668 -7.469873 20.86615 
1 1 1   15    0    8 o   85.767   10.406  683.243  139.434  1083.65  243.649  488.253  170.027   99.870   15.823   65.660   16.309 34.20927 22.72301 
1 1 1   15    0    9 o   58.011   11.290  329.520  100.703  620.193  176.615  189.497  122.581   74.636   15.348   41.055   14.727 33.58072 21.27125 
1 1 1   15    1    0 o   37.731   13.579  121.372  104.296  121.372  104.296   0.0000   0.0000   37.731   13.579  ?   ?  0.000000 13.57935 
1 1 1   15    1    1 o   73.865   20.445  607.349  249.064   0.0000   0.0000  607.349  249.064  ?   ?    73.865   20.445 0.000000 20.44514 
1 1 1   15    1    2 o   57.557   12.560  308.419  112.065  368.181  130.793  143.403  217.335   62.341   13.541   43.723   18.378 18.61853 22.82763 
1 1 1   15    1    3 o   35.808   16.207  -2.6291  198.705   0.0000   0.0000  -2.6291  198.705  ?   ?    35.808   16.207 0.000000 16.20735 
1 1 1   15    1    4 o   78.630   10.310  549.490  126.184  542.314  150.629  566.377  231.058   76.043   12.879   70.378   19.768 5.664627 23.59300 
1 1 1   15    1    5 o   36.603   13.096  120.183   96.872  151.776  110.201   12.763  203.202   40.049   14.002   36.138   16.370 3.910225 21.54158 
1 1 1   15    1    6 o   78.419   10.390  554.767  126.758  554.833  148.518  554.589  243.241   76.435   12.623   66.492   20.711 9.942963 24.25445 
1 1 1   15    1    7 o   49.766   18.573  302.496  197.954   0.0000   0.0000  302.496  197.954  ?   ?    49.766   18.573 0.000000 18.57304 
1 1 1   15    1    8 o   25.539   10.942   24.001   79.604   21.193  100.020   28.851  131.478   27.381   11.994   30.387   13.511 -3.006641 18.06667 
1 1 1   15    2    0 o   72.704   12.035  479.214  134.686  589.871  170.505  295.586  219.643   79.223   14.006   52.974   19.605 26.24882 24.09364 
1 1 1   15    2    1 o   46.494   13.584  205.605  107.058  205.430  125.199  206.081  206.497   46.127   14.920   47.002   18.590 -0.8748093 23.83680 
1 1 1   15    2    2 o   31.716   14.856 -96.3336  188.550   0.0000   0.0000 -96.3336  188.550  ?   ?    31.716   14.856 0.000000 14.85576 
1 1 1   15    2    3 o   35.558   13.189  105.636   99.525  109.910  117.139   94.545  188.714   36.805   14.161   39.555   16.895 -2.750450 22.04498 
1 1 1   15    2    4 o   37.140   14.060  117.389  114.303  117.389  114.303   0.0000   0.0000   37.140   14.060  ?   ?  0.000000 14.05994 
1 1 1   15    2    6 o   38.217   13.020  139.435   95.060  151.045  109.368  103.569  192.232   39.489   13.938   38.859   16.829 0.6306381 21.85133 
1 1 1   15    2    7 o   37.302   12.880  136.538   93.119  217.950  118.090   2.6949  151.415   45.224   14.476   30.964   14.068 14.26040 20.18528 
1 1 1   15    2    8 o   28.469   11.542   56.960   81.638  162.101  114.481 -51.8332  116.452   39.183   14.209   25.099   11.730 14.08349 18.42528 
1 1 1   15    3    0 o   82.962   11.782  621.024  151.528  1246.24  297.988  402.975  175.979  111.204   17.368   62.442   17.146 48.76227 24.40540 
1 1 1   15    3    1 o   94.390   10.966  792.170  162.023  1396.63  317.081  578.571  188.488  117.261   17.488   76.238   16.010 41.02307 23.70961 
1 1 1   15    3    2 o   39.030   16.166  105.520  164.565   0.0000   0.0000  105.520  164.565  ?   ?    39.030   16.166 0.000000 16.16586 
1 1 1   15    3    3 o   40.902   15.033  154.215  128.775  154.215  128.775   0.0000   0.0000   40.902   15.033  ?   ?  0.000000 15.03334 
1 1 1   15    3    4 o   97.628   10.579  852.049  162.097  1176.33  259.664  644.988  207.492  108.833   15.387   78.373   17.081 30.46023 22.98980 
1 1 1   15    3    5 o  106.825   10.458  1024.90  175.908  1340.54  278.170  814.568  227.077  115.070   15.555   87.960   16.798 27.10967 22.89360 
1 1 1   15    3    6 o   90.551   16.014  869.848  222.826   0.0000   0.0000  869.848  222.826  ?   ?    90.551   16.014 0.000000 16.01363 
1 1 1   15    3    7 o   26.353   11.119   32.477   80.044   54.248  109.159   7.1563  117.724   30.470   12.927   28.268   12.661 2.202648 18.09475 
1 1 1   15    4    0 o   36.521   13.663  110.484  107.260  208.601  186.048   61.637  131.271   46.485   17.856   34.263   14.335 12.22194 22.89824 
1 1 1   15    4    1 o   43.340   15.814  177.628  142.127   0.0000   0.0000  177.628  142.127  ?   ?    43.340   15.814 0.000000 15.81400 
1 1 1   15    4    2 o   64.622   16.869  437.038  175.738  437.038  175.738   0.0000   0.0000   64.622   16.869  ?   ?  0.000000 16.86901 
1 1 1   15    4    3 o   56.735   13.077  308.922  115.911  328.510  158.896  286.643  169.460   55.692   16.622   51.586   17.385 4.106110 24.05272 
1 1 1   15    4    4 o   51.681   13.450  263.445  111.941  342.818  148.261  158.199  170.723   57.136   15.758   41.567   16.747 15.56817 22.99517 
1 1 1   15    4    5 o   46.893   16.734  245.021  158.057   0.0000   0.0000  245.021  158.057  ?   ?    46.893   16.734 0.000000 16.73359 
1 1 1   15    4    6 o   57.973   11.654  324.501  104.026  594.911  173.447  172.588  130.003   75.008   15.021   40.552   15.068 34.45624 21.27614 
1 1 1   15    5    0 o   33.645   13.197   82.803  103.253  246.728  218.104   35.452  117.220   48.805   19.168   31.206   13.322 17.59936 23.34286 
1 1 1   15    5    1 o   38.670   16.879   73.027  196.543   73.027  196.543   0.0000   0.0000   38.670   16.879  ?   ?  0.000000 16.87923 
1 1 1   15    5    2 o   40.353   13.941  154.530  109.091  265.832  175.830   84.871  139.100   49.632   17.656   35.826   14.853 13.80590 23.07226 
1 1 1   15    5    3 o   40.735   13.794  161.955  106.697  244.289  154.597   87.066  147.441   47.658   16.588   36.032   15.141 11.62542 22.45917 
1 1 1   15    5    4 o   45.444   16.023  224.697  144.512   0.0000   0.0000  224.697  144.512  ?   ?    45.444   16.023 0.000000 16.02348 
1 1 1   15    5    5 o   26.875   11.334   33.445   83.103   98.041  117.843 -30.4609  117.212   34.396   13.894   26.467   12.157 7.928705 18.46188 
1 1 1   15    6    0 o   25.126   11.590 -49.7521  108.111   0.0000   0.0000 -49.7521  108.111  ?   ?    25.126   11.590 0.000000 11.58995 
1 1 1   15    6    1 o   28.252   12.126   25.071   98.070  190.147  180.748 -43.8013  116.749   43.692   17.357   26.299   12.099 17.39327 21.15807 
1 1 1   15    6    2 o   29.549   12.328   47.211   96.700  152.833  154.311 -21.0877  124.086   40.193   16.015   27.960   12.715 12.23294 20.44901 
1 1 1   15    6    3 o   41.379   13.023  171.589   95.891  275.425  144.434   89.749  128.228   49.738   16.019   34.526   14.283 15.21159 21.46138 
1 1 1   15    7    0 o   24.272   11.285 -54.1175  105.549   0.0000   0.0000 -54.1175  105.549  ?   ?    24.272   11.285 0.000000 11.28467 
1 1 1   15    7    1 o   44.390   15.073  209.576  127.401   0.0000   0.0000  209.576  127.401  ?   ?    44.390   15.073 0.000000 15.07324 
1 1 1   16   -6    0 o   31.210   9.3626   93.044   50.316  202.179   83.018   29.678   63.259   44.281   11.611   23.749   9.9450 20.53180 15.28806 
1 1 1   16   -6    1 o   58.075   8.8221  312.195   79.148  433.948  124.814  230.307  102.361   64.347   12.612   45.535   13.277 18.81123 18.31208 
1 1 1   16   -6    2 o   36.868   11.617  141.960   76.285  394.440  136.134   26.388   92.104   58.352   14.649   26.167   11.485 32.18539 18.61383 
1 1 1   16   -6    3 o   42.252   13.682  206.243  105.260   0.0000   0.0000  206.243  105.260  ?   ?    42.252   13.682 0.000000 13.68184 
1 1 1   16   -5    0 o   77.316   8.3258  534.400  101.055  724.088  158.751  405.170  131.032   85.579   11.957   61.890   13.641 23.68893 18.13957 
1 1 1   16   -5    1 o   28.399   10.663   69.405   65.447  105.276   82.783   9.6171  106.876   32.998   12.065   26.915   12.059 6.082960 17.05812 
1 1 1   16   -5    2 o   27.194   10.968   54.387   73.311   88.692  101.350   16.738  106.174   31.806   12.872   27.120   12.094 4.685892 17.66248 
1 1 1   16   -5    3 o   46.720   14.377  252.825  117.619   0.0000   0.0000  252.825  117.619  ?   ?    46.720   14.377 0.000000 14.37736 
1 1 1   16   -5    4 o   30.727   11.702   89.274   79.472  163.727  132.634   47.573   99.263   37.572   14.887   28.213   12.156 9.358631 19.21914 
1 1 1   16   -4    0 o   28.617   10.500   69.321   62.778   82.107   70.432   19.893  138.478   30.537   11.134   30.584   13.713 -0.4657745E-01 17.66375 
1 1 1   16   -4    1 o   33.636   11.453  107.822   73.557  102.024   86.222  123.323  140.985   33.192   12.283   36.565   15.036 -3.373352 19.41525 
1 1 1   16   -4    2 o   63.063   11.033  382.114  106.940  634.908  170.456  218.031  137.329   77.437   14.328   43.462   15.588 33.97538 21.17298 
1 1 1   16   -4    3 o   25.523   11.825 -31.4771  114.369   0.0000   0.0000 -31.4771  114.369  ?   ?    25.523   11.825 0.000000 11.82500 
1 1 1   16   -4    4 o   55.772   11.745  314.414  101.183  801.398  217.392  179.742  114.321   80.632   17.413   39.839   14.230 40.79305 22.48744 
1 1 1   16   -4    5 o   54.798   11.724  306.200   99.378  964.962  246.707  178.603  108.577   85.846   18.558   39.636   13.896 46.21069 23.18416 
1 1 1   16   -3    0 o   43.676   12.378  189.090   90.178  189.090   90.178   0.0000   0.0000   43.676   12.378  ?   ?  0.000000 12.37833 
1 1 1   16   -3    1 o   81.935   11.354  633.713  144.401  1325.91  289.258  403.951  166.652  109.103   17.191   59.238   16.841 49.86485 24.06551 
1 1 1   16   -3    2 o   77.147   12.436  583.896  147.823  1555.16  343.089  362.491  163.807  112.064   19.924   55.263   16.961 56.80170 26.16567 
1 1 1   16   -3    3 o   28.646   12.031   48.706   93.020   47.224  127.195   50.411  136.386   31.010   13.556   31.766   13.958 -0.7555943 19.45728 
1 1 1   16   -3    4 o   26.384   11.485   24.563   90.457   75.685  136.203 -15.7792  120.994   32.743   14.173   26.883   12.349 5.860235 18.79849 
1 1 1   16   -3    5 o   55.350   11.473  306.516   97.962  593.935  184.624  193.887  115.573   69.904   16.773   41.181   14.342 28.72213 22.06876 
1 1 1   16   -2    0 o  122.118   13.332  1453.54  255.457  1453.54  255.457   0.0000   0.0000  122.118   13.332  ?   ?  0.000000 13.33163 
1 1 1   16   -2    1 o   67.524   11.703  432.434  121.471  648.890  175.244  232.258  168.525   80.136   14.232   45.512   17.107 34.62407 22.25297 
1 1 1   16   -2    2 o   58.091   18.179  412.324  187.164   0.0000   0.0000  412.324  187.164  ?   ?    58.091   18.179 0.000000 18.17949 
1 1 1   16   -2    3 o   35.776   13.381  123.096  102.867  222.746  143.676   18.291  147.346   44.278   15.938   31.133   14.036 13.14563 21.23746 
1 1 1   16   -2    4 f   59.038   11.921  345.993  108.384  475.246  168.546  254.857  141.527   63.641   16.475   46.369   15.886 17.27185 22.88687 
1 1 1   16   -2    5 o   37.596   14.785  152.345  129.919  152.345  129.919   0.0000   0.0000   37.596   14.785  ?   ?  0.000000 14.78486 
1 1 1   16   -1    0 o   67.512   10.941  420.617  113.781  598.569  164.517  257.459  157.530   77.926   13.738   48.270   16.748 29.65623 21.66191 
1 1 1   16   -1    1 o   52.893   13.331  279.961  112.430  478.985  158.374   77.758  159.634   68.015   15.002   35.714   15.401 32.30136 21.50005 
1 1 1   16   -1    2 o   36.116   15.571   88.042  163.077   0.0000   0.0000   88.042  163.077  ?   ?    36.116   15.571 0.000000 15.57076 
1 1 1   16   -1    3 o   76.270   11.805  558.964  138.972  1071.46  262.586  359.564  163.791   96.833   17.652   55.227   16.961 41.60593 24.48004 
1 1 1   16   -1    4 o   41.382   13.454  181.014  101.725  336.395  154.999   63.450  134.824   52.968   16.539   32.396   14.062 20.57220 21.70851 
1 1 1   16   -1    5 o   46.319   15.771  256.808  139.482  256.808  139.482   0.0000   0.0000   46.319   15.771  ?   ?  0.000000 15.77150 
1 1 1   16    0    0 o   56.488   12.267  306.202  107.358  480.205  161.479  168.360  143.723   68.198   15.230   41.336   15.738 26.86193 21.90017 
1 1 1   16    0    1 o   68.369   16.750  511.666  181.217   0.0000   0.0000  511.666  181.217  ?   ?    68.369   16.750 0.000000 16.74961 
1 1 1   16    0    2 o   57.705   13.776  339.026  125.040  756.605  214.355  123.648  153.945   83.222   16.729   37.854   15.654 45.36763 22.91033 
1 1 1   16    0    3 o   41.530   13.835  179.651  107.327  317.616  156.162   56.142  147.754   52.118   16.643   33.201   14.560 18.91655 22.11258 
1 1 1   16    0    4 o   40.960   12.868  173.560   93.675  252.175  143.279  114.869  123.799   46.380   15.979   35.338   14.253 11.04129 21.41224 
1 1 1   16    0    5 o   63.040   11.045  383.738  107.009  961.710  239.444  239.493  119.619   90.426   17.230   46.202   14.546 44.22383 22.54921 
1 1 1   16    1    0 o   81.442   10.787  606.820  136.678  1764.90  391.042  445.655  145.878  121.108   21.005   66.622   14.164 54.48616 25.33432 
1 1 1   16    1    1 o   89.710   11.105  744.539  155.508  2234.78  485.516  574.181  164.156  126.914   24.874   75.600   14.133 51.31434 28.60851 
1 1 1   16    1    2 o   38.415   13.489  145.935  102.324  247.541  145.837   47.419  143.604   47.033   16.126   32.775   14.364 14.25813 21.59555 
1 1 1   16    1    3 f   27.719   11.779   36.283   90.864   65.995  126.048   4.1395  131.104   32.391   13.821   29.274   13.215 3.116587 19.12206 
1 1 1   16    1    4 o   25.509   11.757 -30.4366  110.915 -30.4366  110.915   0.0000   0.0000   25.509   11.757  ?   ?  0.000000 11.75725 
1 1 1   16    2    0 o   27.953   11.839   33.601   91.318   25.925  145.139   38.631  117.488   32.049   14.226   30.639   13.213 1.410566 19.41508 
1 1 1   16    2    1 o   66.482   12.076  424.880  123.343  1224.29  300.122  262.418  135.298  102.245   19.106   49.032   15.474 53.21303 24.58563 
1 1 1   16    2    2 f   52.040   12.593  270.677  103.398  462.970  170.750  159.337  129.928   63.881   16.605   39.483   14.980 24.39845 22.36313 
1 1 1   16    2    3 o  113.519   14.596  1347.86  258.154  1347.86  258.154   0.0000   0.0000  113.519   14.596  ?   ?  0.000000 14.59566 
1 1 1   16    3    0 o   26.207   11.444   13.245   90.438   84.790  158.856 -21.0633  110.006   35.624   15.363   26.271   11.957 9.353764 19.46773 
1 1 1   16    3    1 o   62.982   11.975  384.456  115.903  1207.22  298.047  237.867  125.805  100.120   19.364   46.760   14.938 53.36017 24.45644 
1 1 1   16    3    2 o   46.681   15.972  249.411  143.053  249.411  143.053   0.0000   0.0000   46.681   15.972  ?   ?  0.000000 15.97174 
1 1 1   16    4    0 o   21.053   9.8541 -54.8866   82.695  -0.6461  141.803 -82.8388  101.796   30.010   13.626   22.324   10.595 7.686253 17.26066 
#END OF REFLECTIONS
